Gaussian 09 GINC-KIMIK2023 CBGUSER 000166560 EM64L-G09RevD.01 10-Sep-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 274.2087999999998 0 1 AuxInfo=1/0/N:22,13,19,21,18,20,14,15,17,6,8,7,16,10,9,5,12,11,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.3,18.3/rA:43OONCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s4;s5;s2s10;s2s9;s3;s10;s9;s11;s12;s14;s15;s16s18;s17s19;s16;s5;s6;s6;s7;s7;s8;s8;s1;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27009.inp" -scrdir="/scratch/" chk=000166560.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 000166560 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 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 15.9949146 15.9949146 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 0 0 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 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 4 30 11 12 7 8 13 5 6 9 7 10 23 8 24 25 26 27 28 29 12 15 11 14 16 17 31 32 33 18 34 19 35 20 22 21 36 20 37 21 38 39 40 41 42 43 1.4423 0.9726 1.3714 1.376 1.4692 1.4666 1.4627 1.5576 1.5533 1.5325 1.5479 1.5129 1.1019 1.5283 1.0954 1.1002 1.0953 1.0984 1.097 1.0975 1.4062 1.4153 1.3964 1.4018 1.3961 1.4059 1.096 1.0958 1.0957 1.3968 1.0871 1.3975 1.0883 1.3925 1.4933 1.3896 1.0878 1.3938 1.0862 1.3862 1.0861 1.0868 1.0856 1.0954 1.0951 1.0945 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A83 4 11 7 7 8 1 1 1 5 5 6 4 4 4 7 7 10 4 4 4 8 8 24 3 3 3 5 5 26 3 3 3 6 6 28 4 4 12 5 5 11 2 2 10 2 2 9 3 3 3 31 31 32 10 10 18 9 9 19 11 11 20 12 12 21 14 14 20 15 15 21 16 16 18 17 17 19 16 16 16 41 41 42 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 30 12 8 13 13 5 6 9 6 9 9 7 10 23 10 23 23 8 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 12 15 15 11 14 14 10 16 16 9 17 17 31 32 33 32 33 33 18 34 34 19 35 35 20 22 22 21 36 36 20 37 37 21 38 38 18 39 39 19 40 40 41 42 43 42 43 43 108.5051 115.4537 110.9742 110.5944 110.5854 107.1248 106.9767 104.8451 106.6685 118.7068 111.8743 113.2035 112.0188 106.3596 112.3064 105.9771 106.3505 112.7392 112.3006 108.8006 109.391 108.9935 104.2254 111.4478 109.6012 109.1265 111.9789 108.1706 106.3408 110.2145 109.5331 111.439 107.9076 110.4196 107.2135 125.8572 117.8367 116.2863 120.7418 120.845 118.407 120.4164 118.1098 121.3332 125.214 113.5197 121.2327 112.2257 110.544 110.5692 108.3345 108.3664 106.6018 120.5828 120.5191 118.8981 122.385 120.3401 117.2742 119.5909 121.2358 119.1733 120.7538 120.1353 119.106 120.1571 119.8784 119.964 119.8819 119.9518 120.1662 119.9089 120.9895 119.1013 119.3628 120.2803 120.3542 111.7541 110.7409 110.224 106.9847 107.7702 109.2518 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D121 D122 D123 D124 D125 D126 D127 30 30 30 12 12 11 11 8 8 8 13 13 13 7 7 7 13 13 13 7 7 7 8 8 8 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 1 1 5 5 6 6 4 4 4 10 10 10 23 23 23 4 4 7 7 23 23 4 4 4 24 24 24 25 25 25 4 4 15 15 4 4 12 12 5 5 14 14 5 5 11 11 2 2 10 10 2 2 9 9 10 10 34 34 9 9 35 35 11 11 22 22 11 11 11 20 20 20 12 12 36 36 14 14 37 37 15 15 38 38 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 4 4 4 11 11 12 12 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 15 15 15 15 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 20 20 20 20 21 21 21 21 5 6 9 10 16 9 17 5 26 27 5 26 27 6 28 29 6 28 29 31 32 33 31 32 33 7 10 23 7 10 23 7 10 23 8 24 25 8 24 25 8 24 25 12 15 12 15 12 15 3 26 27 3 26 27 3 26 27 11 14 11 14 11 14 3 28 29 3 28 29 3 28 29 2 17 2 17 19 35 19 35 2 16 2 16 18 34 18 34 20 22 20 22 21 36 21 36 20 37 20 37 21 38 21 38 18 39 18 39 41 42 43 41 42 43 19 40 19 40 16 39 16 39 17 40 17 40 74.4635 -171.4649 -52.5234 73.0943 -111.1591 -56.1684 125.9268 58.1869 -66.3367 177.5846 -178.699 56.7774 -59.3013 -60.8196 -179.3945 62.1382 176.0611 57.4862 -60.9811 -62.006 176.928 59.1185 61.3333 -59.7326 -177.5421 164.7986 -66.9719 48.8253 50.5194 178.7489 -65.4538 -76.8814 51.3481 167.1454 -167.9074 67.9683 -46.879 -53.5277 -177.6521 67.5007 77.8106 -46.3138 -161.161 118.0182 -60.2985 -1.4844 -179.8011 -126.3928 55.2905 -54.4999 68.6777 -174.4637 177.4196 -59.4027 57.4559 61.6998 -175.1226 -58.2639 -63.7291 115.3602 64.974 -115.9367 -179.532 -0.4426 60.1377 179.7035 -63.4147 -174.1506 -54.5848 62.297 -60.7807 58.7852 175.667 0.1365 177.8897 178.4762 -3.7706 -178.8189 1.5048 2.7028 -176.9735 -3.6708 -179.2782 177.2181 1.6107 -179.783 0.262 -0.6728 179.3721 -177.3524 2.6415 -1.6468 178.3471 -179.4183 -0.2358 2.5835 -178.2339 -0.2156 -179.9782 179.7401 -0.0225 -0.3592 179.5453 179.3265 -0.769 0.7173 -179.4853 -179.2767 0.5206 -170.0137 -50.8424 70.1713 9.9802 129.1515 -109.8348 -0.0772 179.3293 -179.268 0.1385 0.1966 -179.6045 179.959 0.1579 -1.0093 179.5847 179.0864 -0.3197 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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= 13960 LenP2D= 45126. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 4.77D-04 NBF= 262 NBsUse= 262 1.00D-06 EigRej= -1.00D+00 NBFU= 262 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 258 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00100 0.00412 0.00562 0.00773 0.00863 0.00975 0.01102 0.01323 0.01612 0.01630 0.01763 0.01835 0.01976 0.02015 0.02063 0.02100 0.02117 0.02126 0.02131 0.02151 0.02177 0.02184 0.02194 0.02232 0.02256 0.02298 0.02858 0.03804 0.04245 0.04610 0.04738 0.05137 0.05510 0.05726 0.05892 0.06370 0.06983 0.07083 0.07191 0.07277 0.07331 0.07521 0.08344 0.08831 0.08916 0.09133 0.09387 0.09540 0.12885 0.13231 0.15385 0.15821 0.15917 0.15993 0.15996 0.15999 0.15999 0.16000 0.16000 0.16001 0.16010 0.16044 0.16068 0.16092 0.16396 0.17313 0.18215 0.19926 0.21743 0.22007 0.22096 0.22743 0.23453 0.23636 0.24322 0.24820 0.25126 0.25887 0.27059 0.27251 0.29243 0.30396 0.30971 0.33245 0.33498 0.33680 0.33866 0.33928 0.34019 0.34056 0.34158 0.34163 0.34168 0.34191 0.34263 0.34314 0.34592 0.34772 0.34948 0.35101 0.35164 0.35198 0.35241 0.35266 0.35316 0.35513 0.36348 0.37128 0.39666 0.41157 0.41723 0.42196 0.42482 0.43688 0.45483 0.45586 0.46134 0.46350 0.46767 0.47214 0.48692 0.49808 0.52894 RFO step: Lambda=-3.25563733D-08. 1 2 0.00062062 0.00000059 0.00000059 0.00000021 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 A83 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 D121 D122 D123 D124 D125 D126 D127 2.81768 1.87704 2.69445 2.69114 2.79960 2.80146 2.78761 2.94991 2.92820 2.92077 2.93938 2.86813 2.09104 2.90703 2.08377 2.08782 2.10914 2.08999 2.09005 2.11980 2.68999 2.69569 2.67229 2.67891 2.68081 2.67699 2.11624 2.08795 2.08793 2.66710 2.07128 2.65681 2.06823 2.67679 2.86373 2.65566 2.06812 2.67086 2.06966 2.67526 2.06932 2.07174 2.06975 2.08474 2.08857 2.08840 1.88299 2.10576 1.94162 1.95408 1.96332 1.89899 1.80974 1.89484 1.85960 2.03191 1.95528 1.95393 1.98725 1.81654 1.96322 1.84953 1.88003 1.95782 1.93248 1.86874 1.91855 1.90676 1.87694 1.92453 1.95311 1.89172 1.92849 1.89200 1.87187 1.92812 1.89032 1.94891 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0.00010 0.00007 0.00020 0.00005 0.00020 0.00010 0.00025 0.00007 0.00022 0.00006 0.00010 -0.00002 0.00017 0.00021 0.00009 0.00024 0.00028 0.00016 -0.00005 -0.00031 -0.00010 -0.00036 -0.00018 -0.00044 -0.00010 -0.00008 -0.00013 0.00002 0.00004 -0.00001 -0.00024 -0.00022 -0.00028 0.00007 0.00013 -0.00008 -0.00002 -0.00012 -0.00005 0.00001 0.00008 -0.00011 -0.00025 0.00014 0.00000 0.00025 0.00032 0.00000 0.00007 -0.00014 0.00000 -0.00001 0.00013 0.00008 0.00006 0.00003 0.00001 0.00001 0.00000 -0.00006 -0.00007 -0.00001 0.00002 -0.00009 -0.00006 0.00002 -0.00002 -0.00012 -0.00017 0.00230 0.00229 0.00242 0.00244 0.00244 0.00257 -0.00004 -0.00004 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 0.00003 0.00003 0.00003 0.00000 0.00000 -0.00007 0.00003 0.00000 0.00008 0.00002 0.00000 0.00001 0.00001 0.00000 0.00006 -0.00004 0.00003 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00002 -0.00002 0.00004 -0.00001 0.00006 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 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0.00009 0.00000 0.00002 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00002 -0.00008 -0.00001 0.00000 0.00001 0.00002 0.00003 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00003 -0.00002 0.00000 0.00001 0.00000 0.00003 0.00000 -0.00001 -0.00001 0.00001 -0.00003 0.00001 -0.00001 -0.00035 0.00004 0.00004 0.00002 0.00007 0.00014 -0.00013 0.00007 -0.00007 -0.00005 -0.00001 -0.00015 0.00011 0.00011 -0.00005 -0.00001 0.00002 0.00010 0.00009 -0.00009 0.00000 -0.00013 0.00003 0.00003 0.00003 0.00001 -0.00004 -0.00008 0.00002 0.00005 0.00001 -0.00010 0.00000 0.00001 0.00006 -0.00007 0.00001 0.00000 -0.00005 0.00005 -0.00010 0.00020 -0.00009 -0.00011 0.00009 0.00002 0.00000 0.00006 0.00005 -0.00001 -0.00001 -0.00009 -0.00001 0.00006 -0.00005 -0.00001 0.00003 -0.00002 0.00008 0.00001 -0.00009 0.00000 0.00004 -0.00004 0.00000 -0.00001 0.00001 0.00002 -0.00002 0.00001 -0.00003 0.00008 -0.00005 -0.00002 0.00004 -0.00001 0.00004 0.00005 -0.00004 -0.00001 -0.00010 0.00006 -0.00268 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-0.00008 0.00004 -0.00002 0.00001 -0.00006 0.00002 0.00000 0.00004 0.00003 2.81758 1.87705 2.69437 2.69125 2.79953 2.80139 2.78756 2.94988 2.92808 2.92093 2.93936 2.86823 2.09104 2.90705 2.08380 2.08783 2.10914 2.08999 2.09004 2.11978 2.68991 2.69568 2.67230 2.67892 2.68083 2.67701 2.11622 2.08796 2.08794 2.66711 2.07128 2.65679 2.06823 2.67677 2.86376 2.65564 2.06812 2.67087 2.06966 2.67529 2.06931 2.07173 2.06974 2.08475 2.08853 2.08841 1.88297 2.10541 1.94166 1.95412 1.96334 1.89905 1.80988 1.89471 1.85967 2.03184 1.95523 1.95392 1.98710 1.81665 1.96333 1.84948 1.88002 1.95784 1.93258 1.86883 1.91846 1.90676 1.87681 1.92456 1.95314 1.89175 1.92851 1.89196 1.87179 1.92814 1.89036 1.94893 1.90793 1.91643 1.87063 2.22469 2.03446 2.02390 2.11566 2.11196 2.05476 2.10620 2.02698 2.14791 2.19980 1.96201 2.12104 1.97860 1.91398 1.91427 1.88544 1.88342 1.88565 2.10863 2.07379 2.10065 2.14598 2.05737 2.07978 2.04812 2.11015 2.12491 2.10685 2.05346 2.12267 2.09256 2.09586 2.09475 2.08581 2.09504 2.10233 2.11386 2.07476 2.09455 2.07870 2.09574 2.10842 1.93497 1.94075 1.94134 1.89243 1.89218 1.85960 1.13961 3.11405 -1.08737 1.07755 -2.13146 -0.78366 2.38540 1.02490 -1.12923 3.09338 -3.04477 1.08429 -0.97629 -1.03653 -3.12571 1.10167 3.03820 0.94902 -1.10678 -1.09921 3.07524 1.00715 1.10254 -1.00620 -3.07429 2.89898 -1.13295 0.90910 0.95755 -3.07437 -1.03233 -1.23749 1.01377 3.05582 -2.97207 1.16077 -0.88039 -0.96935 -3.11969 1.12233 1.27131 -0.87903 -2.92019 2.02817 -1.09512 -0.12081 3.03908 -2.26692 0.89298 -1.00792 1.16046 -3.07628 3.01159 -1.10321 0.94324 0.96162 3.13000 -1.10674 -1.17323 2.01243 1.07326 -2.02427 3.10504 0.00751 1.02995 3.10850 -1.12717 -3.09498 -1.01642 1.03110 -1.03947 1.03908 3.08660 -0.04847 3.06334 3.07492 -0.09646 -3.08750 0.06523 0.07025 -3.06021 0.00740 -3.06196 3.10633 0.03697 3.07700 -0.04814 -0.02202 3.13603 -3.09761 0.04612 -0.02521 3.11852 -3.11352 0.00645 0.05412 -3.10909 -0.00322 -3.13793 3.12167 -0.01304 0.00000 3.13909 3.13032 -0.01378 -0.00175 -3.13609 3.13768 0.00334 3.09967 -1.07676 0.99283 -0.03968 2.06707 -2.14652 0.02056 3.13493 -3.09855 0.01582 0.01551 -3.13342 -3.13296 0.00130 -0.04685 3.12217 3.09726 -0.01690 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000043 0.000007 0.004425 0.000621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -8.079231e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 12 13 13 13 14 14 15 15 16 16 17 17 18 18 19 19 20 21 22 22 22 4 30 11 12 7 8 13 5 6 9 7 10 23 8 24 25 26 27 28 29 12 15 11 14 16 17 31 32 33 18 34 19 35 20 22 21 36 20 37 21 38 39 40 41 42 43 1.4911 0.9933 1.4258 1.4241 1.4815 1.4825 1.4751 1.561 1.5495 1.5456 1.5555 1.5177 1.1065 1.5383 1.1027 1.1048 1.1161 1.106 1.106 1.1217 1.4235 1.4265 1.4141 1.4176 1.4186 1.4166 1.1199 1.1049 1.1049 1.4114 1.0961 1.4059 1.0945 1.4165 1.5154 1.4053 1.0944 1.4134 1.0952 1.4157 1.095 1.0963 1.0953 1.1032 1.1052 1.1051 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A83 4 11 7 7 8 1 1 1 5 5 6 4 4 4 7 7 10 4 4 4 8 8 24 3 3 3 5 5 26 3 3 3 6 6 28 4 4 12 5 5 11 2 2 10 2 2 9 3 3 3 31 31 32 10 10 18 9 9 19 11 11 20 12 12 21 14 14 20 15 15 21 16 16 18 17 17 19 16 16 16 41 41 42 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 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 22 22 22 30 12 8 13 13 5 6 9 6 9 9 7 10 23 10 23 23 8 24 25 24 25 25 5 26 27 26 27 27 6 28 29 28 29 29 12 15 15 11 14 14 10 16 16 9 17 17 31 32 33 32 33 33 18 34 34 19 35 35 20 22 22 21 36 36 20 37 37 21 38 38 18 39 39 19 40 40 41 42 43 42 43 43 107.8872 120.6511 111.2466 111.9605 112.4902 108.8038 103.6906 108.5661 106.5471 116.4198 112.0294 111.9521 113.8612 104.0799 112.484 105.9702 107.7177 112.1748 110.7231 107.0709 109.9249 109.2495 107.5405 110.2673 111.9052 108.3877 110.4946 108.4035 107.2502 110.4731 108.3071 111.6645 109.322 109.8034 107.1785 127.4621 116.57 115.9604 121.2183 121.0089 117.726 120.6825 116.1261 123.0715 126.0456 112.4097 121.5259 113.3652 109.6597 109.6768 108.0288 107.9124 108.0447 120.816 118.816 120.3613 122.9565 117.8769 119.1637 117.3439 120.9022 121.7537 120.7136 117.652 121.6222 119.8949 120.0844 120.0196 119.5073 120.0383 120.4542 121.1167 118.8703 120.0117 119.1019 120.0747 120.8046 110.8633 111.1938 111.2328 108.4283 108.4196 106.5435 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D120 D121 D122 D123 D124 D125 D126 30 30 30 12 12 11 11 8 8 8 13 13 13 7 7 7 13 13 13 7 7 7 8 8 8 1 1 1 6 6 6 9 9 9 1 1 1 5 5 5 9 9 9 1 1 5 5 6 6 4 4 4 10 10 10 23 23 23 4 4 7 7 23 23 4 4 4 24 24 24 25 25 25 4 4 15 15 4 4 12 12 5 5 14 14 5 5 11 11 2 2 10 10 2 2 9 9 10 10 34 34 9 9 35 35 11 11 22 22 11 11 11 20 20 20 12 12 36 36 14 14 37 37 15 15 38 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 4 4 4 11 11 12 12 7 7 7 7 7 7 8 8 8 8 8 8 13 13 13 13 13 13 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 8 8 8 8 8 12 12 12 12 15 15 15 15 11 11 11 11 14 14 14 14 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 22 22 22 22 22 22 21 21 21 21 20 20 20 20 21 21 21 5 6 9 10 16 9 17 5 26 27 5 26 27 6 28 29 6 28 29 31 32 33 31 32 33 7 10 23 7 10 23 7 10 23 8 24 25 8 24 25 8 24 25 12 15 12 15 12 15 3 26 27 3 26 27 3 26 27 11 14 11 14 11 14 3 28 29 3 28 29 3 28 29 2 17 2 17 19 35 19 35 2 16 2 16 18 34 18 34 20 22 20 22 21 36 21 36 20 37 20 37 21 38 21 38 18 39 18 39 41 42 43 41 42 43 19 40 19 40 16 39 16 39 17 40 17 65.4487 178.5654 -62.1555 61.6954 -122.1655 -44.8644 136.7037 58.7247 -64.6938 177.2405 -174.4549 62.1266 -55.9391 -59.393 -179.0983 63.1158 174.0772 54.3719 -63.414 -62.9806 176.1987 57.7034 63.1649 -57.6559 -176.1512 166.091 -64.9223 52.0794 54.8685 -176.1448 -59.1431 -70.9014 58.0852 175.0869 -170.2825 66.5107 -50.4422 -55.5449 -178.7518 64.2954 72.8399 -50.3669 -167.3198 116.2067 -62.7467 -6.9244 174.1223 -129.8872 51.1595 -57.7548 66.4803 -176.2609 172.5395 -63.2254 54.0334 55.0858 179.3208 -63.4203 -67.2193 115.3239 61.4976 -115.9591 177.9099 0.4532 59.0175 178.1092 -64.5741 -177.3278 -58.2362 59.0805 -59.544 59.5476 176.8643 -2.7882 175.511 176.1706 -5.5301 -176.8976 3.7397 4.0264 -175.3363 0.4462 -175.4168 177.9837 2.1208 176.2826 -2.7822 -1.2603 179.6749 -177.4881 2.6309 -1.4506 178.6683 -178.3832 0.3722 3.1042 -178.1403 -0.1854 -179.7931 178.8649 -0.7428 0.0009 179.8585 179.3559 -0.7865 -0.0945 -179.6827 179.7855 0.1973 177.4705 -61.8241 56.75 -2.4052 118.3002 -123.1257 1.1772 179.6164 -177.5282 0.911 0.8861 -179.5303 -179.5059 0.0776 -2.6855 178.887 177.4575 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 274.2087999999998 AuxInfo=1/0/N:22,13,19,21,18,20,14,15,17,6,8,7,16,10,9,5,12,11,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.3,18.3/rA:43OONCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s4;s5;s2s10;s2s9;s3;s10;s9;s11;s12;s14;s15;s16s18;s17s19;s16;s5;s6;s6;s7;s7;s8;s8;s1;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.037733 0.000000 4.187576 4.253027 0.000000 1.442289 3.099585 2.988150 0.000000 2.414367 2.867592 2.493479 1.557567 0.000000 2.408584 4.289572 2.456804 1.553320 2.495345 0.000000 3.798358 3.058735 1.469170 2.592630 1.547876 2.893760 0.000000 3.777874 4.341014 1.466647 2.565901 2.902625 1.528326 2.419110 0.000000 2.358289 2.470252 3.906443 1.532548 2.658541 2.556433 3.375404 3.245686 0.000000 2.975590 2.402064 3.837290 2.545910 1.512867 3.867926 2.542113 4.316557 3.098957 0.000000 3.724850 1.371416 4.524406 3.144993 2.529539 4.545482 3.155428 4.846258 2.996115 1.396423 0.000000 3.487850 1.375990 4.402584 2.617396 3.112802 3.733663 3.541276 4.026215 1.406183 3.041599 2.322967 0.000000 5.627670 5.011583 1.462679 4.360035 3.794102 3.761035 2.410323 2.408116 5.042895 4.951497 5.450465 5.303509 0.000000 3.561924 3.665558 4.813556 3.598504 2.535417 4.855151 3.599168 5.435080 4.319758 1.401765 2.403621 4.330175 5.924374 0.000000 2.889568 3.703316 4.894175 2.525349 3.937615 3.045400 4.645674 3.885222 1.415289 4.435530 4.297663 2.396477 5.989715 5.550935 0.000000 4.778385 2.373634 5.861228 4.443227 3.820876 5.901381 4.443088 6.241234 4.171143 2.434488 1.396113 3.321453 6.710289 2.789788 5.330862 0.000000 4.634804 2.326792 5.601341 3.894968 4.517801 4.856507 4.828277 5.073602 2.450335 4.346449 3.383997 1.405918 6.342813 5.562649 2.763946 4.008339 0.000000 4.638765 4.146979 6.089793 4.767609 3.820699 6.137949 4.771618 6.708614 5.197712 2.430678 2.776892 4.935254 7.106918 1.396758 6.376443 2.411852 5.960791 0.000000 4.198263 4.156893 6.004723 3.836426 5.121817 4.357478 5.694245 4.975475 2.464674 5.410828 4.950557 2.788278 6.939093 6.550257 1.397467 5.778886 2.396221 7.189773 0.000000 5.158032 3.648011 6.532590 5.112465 4.323008 6.580936 5.114860 7.050834 5.138179 2.810150 2.409993 4.529171 7.447506 2.418583 6.283481 1.392472 5.302202 1.393774 6.852942 0.000000 4.924960 3.624471 6.304247 4.375643 5.358179 5.114447 5.768782 5.482578 2.846162 5.378191 4.585771 2.430179 7.090235 6.559945 2.409325 5.221458 1.389639 7.014586 1.386232 6.430000 0.000000 5.903018 2.818051 6.845382 5.472468 5.046070 6.889390 5.463231 7.112331 4.828996 3.806380 2.518235 3.668176 7.539490 4.282985 5.814179 1.493350 3.832650 3.773140 5.916357 2.489245 5.047728 0.000000 2.520900 3.935277 2.706089 2.146395 1.101894 2.716090 2.132845 3.264123 3.532265 2.107489 3.395891 4.162639 4.043688 2.545988 4.663253 4.541969 5.565183 3.941011 5.947242 4.754819 6.325925 5.889144 0.000000 2.755679 4.873888 3.397865 2.214510 3.480134 1.095408 3.911645 2.155776 2.740463 4.730829 5.261265 4.039686 4.551772 5.728608 2.676906 6.578333 4.934687 6.951453 3.908945 7.318626 4.887712 7.452698 3.731367 0.000000 2.539260 5.091526 2.702955 2.173671 2.768792 1.100227 3.280785 2.154255 3.472195 4.173090 5.109625 4.663801 4.034753 4.897557 3.942256 6.421860 5.856065 6.248021 5.303312 6.904353 6.125867 7.555195 2.528451 1.732842 0.000000 4.273648 2.412171 2.106595 2.938726 2.205580 3.363745 1.095279 2.717149 3.201543 2.820388 2.915884 2.998061 2.630389 4.059634 4.470176 4.165481 4.124832 5.038001 5.301670 5.081177 5.157550 4.928935 3.067643 4.225712 4.012389 0.000000 4.548669 3.608818 2.102951 3.518958 2.159343 3.866991 1.098388 3.366561 4.356628 2.747906 3.444530 4.371651 2.644452 3.483769 5.678684 4.533531 5.643580 4.569268 6.711361 5.008242 6.695547 5.610299 2.420870 4.925676 4.056271 1.755860 0.000000 4.535497 5.419976 2.104821 3.494850 3.896534 2.137791 3.369483 1.096976 4.181310 5.357392 5.940636 5.038949 2.633190 6.403820 4.582189 7.335851 5.992456 7.715732 5.628003 8.120077 6.253070 8.203430 4.071947 2.424261 2.447690 3.705880 4.191210 0.000000 4.185634 3.930898 2.128896 2.845999 3.310467 2.170406 2.710221 1.097486 2.976303 4.515955 4.724521 3.519245 2.689919 5.788200 3.541140 6.086330 4.360748 6.945617 4.396516 7.072206 4.747217 6.748634 3.950178 2.512500 3.069821 2.548579 3.717460 1.766462 0.000000 0.972607 3.772658 4.817573 1.979044 2.685755 3.260032 4.160202 4.516263 2.444939 2.715885 3.284230 3.289159 6.223321 3.178414 3.032554 4.135991 4.358995 4.035775 4.160556 4.450445 4.720962 5.236062 2.924264 3.597397 3.481936 4.513243 4.826586 5.365633 4.789256 0.000000 5.980127 4.698071 2.133901 4.597961 4.153005 4.135095 2.709677 2.702625 4.948883 5.157598 5.374757 4.990862 1.096038 6.274428 5.859093 6.592768 5.851301 7.352297 6.622645 7.489872 6.613896 7.222578 4.647728 4.812312 4.650574 2.460980 3.052875 3.023611 2.519414 6.493276 0.000000 6.164413 5.981556 2.113055 4.970694 4.601126 4.056437 3.369107 2.664774 5.702676 5.881624 6.448062 6.121687 1.095757 6.819587 6.477955 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49.9692 -4.8919 4.1185 4.1373 6.9215 11.5913 1.9137 -1.3591 -25.0362 -3519.6181 -2731.9328 -1199.4611 -40.6997 -6.6718 -140.2424 -36.4246 20.3317 -2.0520 -1116.8252 -814.8644 -631.6406 -3.6862 7.5749 -17.2757 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 274.2087999999998 AuxInfo=1/0/N:22,13,19,21,18,20,14,15,17,6,8,7,16,10,9,5,12,11,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.3,18.3/rA:43OONCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s4;s5;s2s10;s2s9;s3;s10;s9;s11;s12;s14;s15;s16s18;s17s19;s16;s5;s6;s6;s7;s7;s8;s8;s1;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.166670 0.000000 4.235570 4.342649 0.000000 1.491050 3.202964 2.985748 0.000000 2.482038 2.929242 2.492126 1.561025 0.000000 2.391226 4.439996 2.481833 1.549538 2.493124 0.000000 3.861016 3.085232 1.481482 2.582950 1.555452 2.915037 0.000000 3.789703 4.512485 1.482469 2.562600 2.913033 1.538333 2.446277 0.000000 2.465702 2.537722 3.828089 1.545607 2.640598 2.566436 3.271177 3.197070 0.000000 3.051278 2.467896 3.844553 2.580153 1.517750 3.884852 2.555122 4.360407 3.163260 0.000000 3.849562 1.425842 4.562553 3.235801 2.555019 4.643266 3.156953 4.962833 3.124077 1.414116 0.000000 3.607637 1.424092 4.357463 2.663009 3.121231 3.791744 3.452240 4.045084 1.423483 3.134287 2.476172 0.000000 5.697363 5.151913 1.475140 4.388679 3.819633 3.810947 2.450584 2.459025 4.994831 4.994340 5.529817 5.292237 0.000000 3.650781 3.741765 4.806320 3.645536 2.555404 4.852033 3.626679 5.456713 4.428320 1.417620 2.423778 4.468613 5.937541 0.000000 3.006860 3.774425 4.764671 2.529068 3.926178 3.006139 4.520187 3.747518 1.426499 4.526653 4.459567 2.416400 5.868896 5.704954 0.000000 4.960038 2.413903 5.904060 4.577135 3.876095 6.030626 4.454181 6.377386 4.367032 2.490303 1.418623 3.534660 6.782001 2.848902 5.591394 0.000000 4.782438 2.360708 5.503935 3.943807 4.530543 4.898944 4.704243 5.040681 2.478276 4.474460 3.577684 1.416600 6.258338 5.760633 2.792241 4.308724 0.000000 4.777096 4.223387 6.084988 4.856715 3.853507 6.176000 4.789706 6.760274 5.371047 2.459986 2.798961 5.133954 7.115773 1.411366 6.621933 2.464398 6.251000 0.000000 4.335470 4.232050 5.847948 3.856047 5.123022 4.325053 5.550375 4.821959 2.488686 5.540706 5.157965 2.817557 6.775041 6.760709 1.405922 6.112149 2.431935 7.515592 0.000000 5.327920 3.703348 6.537737 5.228000 4.358153 6.665768 5.114285 7.141463 5.341151 2.842035 2.421770 4.752976 7.470843 2.444987 6.570457 1.416494 5.636085 1.413359 7.232025 0.000000 5.088742 3.679779 6.157500 4.418964 5.370969 5.122485 5.621051 5.374103 2.879428 5.526096 4.805624 2.452595 6.934373 6.794307 2.437501 5.573184 1.405314 7.365686 1.415686 6.834717 0.000000 6.091818 2.825465 6.892391 5.611900 5.102814 7.042810 5.463026 7.268448 5.023853 3.871480 2.552876 3.871461 7.619569 4.364209 6.083197 1.515423 4.152053 3.861673 6.270826 2.561705 5.426369 0.000000 2.573336 4.008313 2.646184 2.121704 1.106528 2.623500 2.142648 3.181980 3.516840 2.133111 3.437450 4.183863 3.998615 2.589837 4.649026 4.621503 5.592575 3.998038 5.949427 4.815031 6.349165 5.971418 0.000000 2.688394 5.025911 3.434775 2.196862 3.474704 1.102685 3.930341 2.176819 2.753000 4.746252 5.367267 4.101971 4.622073 5.725735 2.624021 6.724391 4.986457 6.998784 3.866481 7.421990 4.900157 7.630091 3.644933 0.000000 2.494755 5.182001 2.722126 2.151004 2.712722 1.104825 3.278745 2.169736 3.484394 4.105403 5.122913 4.698295 4.065990 4.792051 3.954998 6.459363 5.893178 6.176236 5.320168 6.883456 6.159648 7.624169 2.366378 1.780697 0.000000 4.296073 2.399301 2.161998 2.894987 2.209249 3.381855 1.116110 2.772706 3.016842 2.850034 2.921131 2.814919 2.760349 4.116366 4.252998 4.181993 3.893061 5.089993 5.052292 5.106054 4.894558 4.920747 3.084551 4.229847 4.017744 0.000000 4.635084 3.582822 2.109900 3.524324 2.174588 3.894671 1.105977 3.393062 4.266792 2.741298 3.387371 4.274131 2.653077 3.498608 5.574869 4.471012 5.507856 4.546021 6.582532 4.939566 6.548376 5.530069 2.472632 4.954088 4.057320 1.789131 0.000000 4.553962 5.607157 2.109740 3.512519 3.904642 2.171549 3.392631 1.106005 4.172882 5.392602 6.059922 5.087244 2.650439 6.402753 4.486618 7.473229 5.990192 7.744803 5.505911 8.199592 6.174431 8.371028 3.971458 2.494709 2.493993 3.770202 4.205791 0.000000 4.206927 4.147712 2.164225 2.852825 3.358366 2.189532 2.759210 1.121750 2.901862 4.620343 4.905068 3.535869 2.780018 5.881339 3.325044 6.291341 4.295925 7.077131 4.148709 7.242398 4.562527 6.970023 3.919431 2.515424 3.100097 2.615736 3.768465 1.792883 0.000000 0.993287 3.884280 4.831320 2.029689 2.683866 3.268561 4.170350 4.546465 2.642458 2.714125 3.366296 3.477881 6.268900 3.172210 3.305721 4.283921 4.620905 4.099070 4.478294 4.571669 5.047138 5.414044 2.902656 3.598719 3.419839 4.505113 4.835685 5.405928 4.857821 0.000000 6.115431 4.910909 2.177254 4.689262 4.246992 4.242610 2.788995 2.800642 4.948542 5.289847 5.545193 5.028332 1.119865 6.384734 5.763984 6.756891 5.790593 7.465286 6.466960 7.615790 6.461103 7.388207 4.673766 4.933369 4.737702 2.631664 3.086843 3.080326 2.655543 6.626724 0.000000 6.198452 6.136671 2.119795 4.980899 4.605816 4.082975 3.404071 2.694613 5.655626 5.903842 6.527149 6.122908 1.104898 6.798472 6.349063 7.816769 7.047471 8.040627 7.266508 8.477916 7.569182 8.679208 4.628656 4.753061 4.214830 3.779934 3.649819 2.408161 3.123186 6.885832 1.800221 0.000000 6.224797 5.451023 2.120003 4.984219 4.092075 4.595518 2.684854 3.410384 5.683295 5.068116 5.643530 5.849436 1.104888 5.831647 6.703523 6.769931 6.874010 6.924364 7.634660 7.324977 7.697623 7.648106 4.163745 5.511861 4.705200 3.095770 2.408321 3.649664 3.795340 6.703656 1.798884 1.788261 0.000000 3.652771 4.630945 4.777421 3.829019 2.749530 4.786375 3.852311 5.463387 4.913369 2.169999 3.416622 5.211424 5.944073 1.096074 6.113922 3.944925 6.567224 2.181092 7.298237 3.441062 7.503771 5.460184 2.317258 5.684670 4.477792 4.581655 3.674955 6.287621 6.077168 3.352274 6.563993 6.685354 5.801431 0.000000 2.797321 4.681207 4.919458 2.663179 4.209724 2.744847 4.916563 3.747678 2.166273 4.991359 5.185194 3.406284 6.095884 6.040496 1.094460 6.356097 3.886328 7.060488 2.161971 7.194089 3.426008 6.992543 4.705295 2.046575 3.538432 4.862643 5.982581 4.296880 3.551838 3.315826 6.138733 6.423342 6.972018 6.271478 0.000000 5.679699 2.491727 6.104472 4.812861 5.141296 5.825464 5.171189 5.828696 3.447602 4.865376 3.731362 2.154876 6.711371 6.093924 3.885836 4.174458 1.094403 6.390504 3.437779 5.567631 2.187556 3.661331 6.236655 6.005680 6.797137 4.245839 5.822616 6.797049 5.054942 5.419264 6.144632 7.575560 7.217576 7.002108 4.979737 0.000000 5.494645 5.318499 6.904268 5.742505 4.730680 6.992506 5.684323 7.630809 6.369024 3.450459 3.894160 6.206755 7.924655 2.177418 7.580145 3.453071 7.321209 1.095218 8.508789 2.178518 8.406877 4.738717 4.678881 7.818510 6.860684 6.082617 5.344950 8.565676 8.034274 4.814277 8.356077 8.809168 7.653476 2.514415 7.941264 7.457807 0.000000 5.013138 5.325952 6.667970 4.699730 6.071567 4.962795 6.516238 5.502439 3.471895 6.555154 6.225647 3.912136 7.570117 7.732044 2.171874 7.154140 3.429209 8.498629 1.095036 8.241761 2.185117 7.279271 6.819907 4.296401 5.909222 6.060409 7.575223 6.034473 4.841501 5.215630 7.263514 7.951589 8.490712 8.212907 2.487457 4.354824 9.462288 0.000000 6.331804 4.580083 7.604439 6.296076 5.454183 7.751171 6.166712 8.225234 6.325603 3.938339 3.416995 5.643621 8.485617 3.438667 7.501659 2.169784 6.374793 2.179342 8.062138 1.096317 7.570264 2.762953 5.889563 8.484518 7.967794 6.107231 5.933142 9.287830 8.292674 5.519915 8.594406 9.509897 8.289593 4.348109 8.152876 6.177494 2.509645 9.051370 0.000000 6.151901 4.532379 7.141154 5.513482 6.440813 6.168153 6.617742 6.343794 3.974537 6.533136 5.700192 3.443886 7.813880 7.785936 3.436220 6.321363 2.171906 8.263706 2.189037 7.615283 1.095264 5.947551 7.434148 5.883510 7.217788 5.817599 7.516276 7.088940 5.457625 6.077553 7.243049 8.430783 8.582250 8.538542 4.338146 2.528091 9.301576 2.531655 8.261958 0.000000 6.912522 3.915311 7.881119 6.568960 6.005272 8.034098 6.426736 8.312446 6.042960 4.658233 3.464777 4.936103 8.604228 4.876555 7.070787 2.168950 5.161239 4.070320 7.232267 2.659856 6.376236 1.103196 6.788732 8.629945 8.554377 5.948321 6.393946 9.415893 8.054074 6.152858 8.402575 9.674688 8.558141 5.954290 7.952512 4.618784 4.754768 8.205534 2.399086 6.824420 0.000000 6.606462 2.814987 6.735826 5.894471 5.292291 7.204726 5.330928 7.195073 5.261615 4.224373 2.889186 3.988511 7.263330 4.867857 6.354178 2.174637 4.169114 4.498876 6.480657 3.281378 5.516340 1.105223 6.215342 7.830429 7.843872 4.648014 5.330264 8.274211 6.811564 6.049856 6.914542 8.343825 7.248355 5.940596 7.320787 3.509396 5.400396 7.511614 3.514073 5.979617 1.791489 0.000000 5.924433 2.785028 7.088910 5.495627 5.297986 6.930277 5.745010 7.240565 4.655557 4.212914 2.856525 3.460942 7.881147 4.871340 5.516365 2.175058 3.458080 4.517240 5.518959 3.309002 4.609061 1.105135 6.234979 7.371087 7.607335 5.123886 6.010999 8.336049 6.839224 5.243209 7.588617 8.897294 8.057767 5.947879 6.464614 2.953149 5.426058 6.469037 3.558159 5.042893 1.791319 1.771560 0.000000 0.3594101 0.2776947 0.2073490 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= 257 257 257 257 257 MxSgAt= 43 MxSgA2= 43. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 43 43 43 1.00e+00 60 F 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= 13923 LenP2D= 44799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.11D-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= 257 257 257 257 257 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -940.164840112352 -940.301403834236 -0.136563721884 -940.476907559145 -0.175503724909 -940.498534961735 -0.021627402590 -940.537505177159 -0.038970215424 -940.539380921345 -0.001875744186 -940.539440422630 -0.000059501285 -940.539455534593 -0.000015111963 -940.539261699681 0.000193834912 -940.539261015220 0.000000684461 -940.539262476715 -0.000001461495 -940.539262665400 -0.000000188686 -940.539262682719 -0.000000017319 -940.539262683548 -0.000000000829 -940.539262683882 -0.000000000334 -940.539262683835 0.000000000047 -940.539262683864 -0.000000000029 -940.539262684 17 9.370774766269e+02 -5.963205885747e+03 2.199160868757e+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. 3.65052040e-01 5.13701031e-01 -3.93269759e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 8 8 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 -0.014041076 -0.008305206 0.029883790 -0.003843836 -0.002206231 -0.028340642 -0.003466016 -0.008393075 0.002881978 -0.010614026 -0.004289920 -0.009973399 0.002784714 0.000227174 -0.010010113 0.000998796 0.001353665 0.006423288 0.002009706 -0.002769627 0.004484548 0.000746048 -0.003378035 0.012486319 -0.003604180 -0.005099025 -0.005655317 -0.012018673 -0.006421430 0.005698254 0.019732721 -0.022058590 0.010121717 -0.015261651 0.024158886 -0.002073691 -0.001792734 -0.010055854 0.003272156 0.000149947 -0.004907025 0.004992605 -0.004815009 0.000496443 0.004490137 0.011785980 0.009862183 -0.008691281 0.004066048 0.003884275 -0.005264502 0.005566336 -0.007913158 0.007600098 -0.010711218 -0.000134530 0.013534971 0.006994398 -0.006471521 0.005686695 0.004493202 0.010552866 -0.010314939 0.002318831 0.003919274 -0.006574800 -0.005452252 0.000795952 0.003612106 -0.000080242 0.008524630 0.000416757 0.004398359 -0.005300981 0.000915032 0.005234787 0.011837067 -0.007661004 0.001649903 -0.005117905 -0.000530778 -0.005303964 -0.003061703 -0.001436897 0.000978470 0.012184883 -0.009230629 0.015528658 0.005636027 0.002334282 0.000388545 0.009018832 -0.012012894 -0.006195589 -0.000156233 0.001520002 0.004671807 -0.004067447 -0.001620298 -0.004802711 -0.003875360 0.002671568 -0.001529048 -0.005454451 0.003157412 0.004276246 -0.003824616 -0.003468353 0.003971255 -0.003704413 0.003615396 -0.003580464 0.003946473 0.003530071 0.005183829 0.003285262 -0.002406043 0.000881863 0.006079333 -0.003099641 0.005198609 -0.000538376 0.001690367 -0.004284772 0.003524265 -0.005181325 -0.002611598 0.008217225 -0.001473003 0.029883790 0.007849031 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -940.557231566294 -940.557266782357 -0.000035216063 -940.557099812959 0.000166969398 -940.557096522488 0.000003290471 -940.557100913402 -0.000004390914 -940.557100897836 0.000000015566 -940.557101024620 -0.000000126784 -940.557101025663 -0.000000001043 -940.557101025834 -0.000000000171 -940.557101025810 0.000000000025 -940.557101026 10 9.357919424622e+02 -5.910245512000e+03 2.173519826499e+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 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 -18.796566 -18.753537 -13.983594 -9.971757 -9.966306 -9.963460 -9.921342 -9.921265 -9.918576 -9.913840 -9.913617 -9.912268 -9.908907 -9.908606 -9.908366 -9.908256 -9.908005 -9.907917 -9.906726 -9.906110 -9.893212 -9.889085 -0.978314 -0.922438 -0.838223 -0.791354 -0.778375 -0.735697 -0.710670 -0.698471 -0.680416 -0.677168 -0.652359 -0.623624 -0.617279 -0.588557 -0.571330 -0.550892 -0.543296 -0.529984 -0.522444 -0.503444 -0.469196 -0.455735 -0.449284 -0.438450 -0.424982 -0.417190 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29.117418 22.049120 15.955720 15.960105 15.953995 15.954485 15.954062 15.953069 15.958048 15.957193 15.955658 15.954858 15.954680 15.953689 15.954491 15.954109 15.955780 15.955450 15.957399 15.955863 15.955225 2.520982 2.466892 1.714088 1.525386 1.588876 1.566772 1.530680 1.651010 1.597369 1.564903 1.665826 1.517605 1.578608 1.584201 1.440268 1.597126 1.498652 1.456111 1.531253 1.332183 1.533025 1.459738 1.176206 1.359847 1.296010 1.317079 1.267088 1.220613 1.231902 1.305952 1.215827 1.392781 1.274106 1.259855 1.200429 1.218846 1.266672 1.152153 1.378767 1.240605 1.312663 1.295894 1.367780 1.447627 1.434427 1.314166 1.372743 1.444455 1.594658 1.856828 1.940189 1.518539 1.322816 1.253543 1.834079 1.779424 1.673727 1.469871 1.516244 1.456035 1.623387 1.963371 1.712578 1.409403 1.440923 1.548312 1.455915 1.194541 1.344451 1.290214 1.406877 1.278960 1.336197 1.336909 1.194218 1.219476 1.228975 1.577553 1.375440 1.210359 1.081880 1.668712 1.394529 1.437369 1.490196 1.376148 1.309714 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2.838201 2.721547 2.873759 2.909194 2.696369 2.766960 2.738354 2.906220 2.997542 2.961443 2.995477 2.880871 3.161144 2.963208 2.935604 3.032722 4.096749 3.298904 5.269618 5.370376 57.409491 57.407543 57.406316 57.401284 57.407266 57.404856 57.407450 57.406910 57.404564 57.395071 57.400958 57.399219 57.394701 57.385776 57.400088 57.400137 57.394174 57.383361 57.393012 80.072379 105.844677 105.840237 9.357919424622D+02 PT6659.300S 2017-09-10T03:29:54.000+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 O O 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 -0.430153 -0.278241 -0.023863 0.163159 -0.308824 -0.498084 -0.487196 -0.399516 0.284799 0.354075 0.003892 0.075497 -0.640511 -0.475409 -0.358109 0.343282 -0.350384 -0.242718 -0.268707 -0.436289 -0.233529 -0.823114 0.254158 0.217166 0.240489 0.238583 0.234221 0.217073 0.203646 0.345866 0.192504 0.228357 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1.37247 1.44046 1.47563 1.50082 1.53731 1.55526 1.78626 1.81260 22.31073 22.37878 22.52610 22.55647 22.55806 22.57684 22.59784 22.60764 22.62452 22.63893 22.64546 22.67343 22.68764 22.69569 22.70115 22.71768 22.74375 22.78298 22.80858 31.55244 41.56890 41.57972 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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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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 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 1.13239 0.85936 0.94680 0.93083 1.06630 1.32967 1.03037 0.28197 0.51236 0.34761 1.13224 0.85946 0.93266 0.92599 1.12526 1.17285 1.15571 0.29809 0.34012 0.38793 1.15940 0.83088 0.83249 0.74212 0.89569 1.08106 1.03460 0.03508 0.23576 0.19372 1.17451 0.81376 0.73471 0.57286 0.89850 0.87445 0.71937 0.07565 0.00156 0.00044 1.17427 0.81383 0.71454 0.67687 0.85555 0.89770 0.89115 0.02252 0.12378 0.12595 1.17426 0.81406 0.72439 0.64532 0.85643 0.93231 0.88466 0.11841 0.20394 0.11640 1.17432 0.81411 0.72570 0.68038 0.80385 0.93847 0.89026 0.05212 0.25671 0.13294 1.17433 0.81419 0.72957 0.63383 0.89296 0.85669 0.88059 0.15073 0.15074 0.10058 1.17436 0.81385 0.74779 0.41339 0.84351 0.89800 0.85416 0.00316 -0.10795 0.01638 1.17434 0.81379 0.74805 0.41540 0.91300 0.85230 0.83771 -0.12767 -0.03373 0.05796 1.17442 0.81364 0.76459 0.38471 0.87919 0.84087 0.81765 -0.02910 0.18328 0.15539 1.17446 0.81376 0.76738 0.38436 0.80656 0.85781 0.86004 0.13220 -0.00944 0.11109 1.17429 0.81430 0.73454 0.68534 0.92715 0.92014 0.82982 0.20998 0.20061 0.12713 1.17439 0.81401 0.75129 0.57318 0.91950 0.86311 0.83178 0.08500 0.22113 0.23154 1.17438 0.81398 0.75366 0.55681 0.83702 0.90914 0.86617 0.20856 0.02218 0.20381 1.17439 0.81387 0.75405 0.41915 0.90535 0.85260 0.82679 -0.17118 0.00027 0.09298 1.17436 0.81401 0.75113 0.55536 0.86442 0.89012 0.87144 0.16518 0.06187 0.21175 1.17440 0.81413 0.75295 0.52634 0.92270 0.85871 0.82871 0.03934 0.14684 0.18010 1.17438 0.81413 0.75070 0.54212 0.84540 0.91653 0.85367 0.17791 0.09181 0.11014 1.17440 0.81403 0.75168 0.56818 0.93356 0.85118 0.82568 0.17817 0.14027 0.18105 1.17442 0.81413 0.75522 0.54226 0.83034 0.92292 0.85130 0.09921 0.14185 0.10243 1.17418 0.81429 0.72244 0.73173 0.92276 0.89833 0.91173 0.21954 0.19396 0.21386 0.51184 0.24044 0.51527 0.27365 0.50991 0.25191 0.51125 0.25551 0.51577 0.25663 0.51632 0.27431 0.50978 0.29172 0.48605 0.17561 0.50880 0.30201 0.51336 0.26345 0.51332 0.26185 0.51560 0.23455 0.51591 0.23391 0.51188 0.23483 0.51576 0.25559 0.51585 0.25417 0.51600 0.24737 0.51552 0.25184 0.51153 0.27142 0.50679 0.24930 0.50784 0.25289 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O 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 -0.437676 -0.330318 -0.040802 0.134199 -0.296156 -0.470176 -0.468863 -0.384209 0.343353 0.348833 0.015360 0.101779 -0.623297 -0.464938 -0.345722 0.331743 -0.359639 -0.244212 -0.276798 -0.418201 -0.234072 -0.802844 0.247724 0.211071 0.238175 0.233245 0.227593 0.209372 0.198498 0.338333 0.189186 0.223186 0.224830 0.249852 0.250181 0.253294 0.228649 0.229988 0.236621 0.232637 0.217052 0.243902 0.239268 0.00000 3.35324376e-01 3.63711830e-01 -4.48908544e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.8523 0.9245 -1.1410 1.6979 -117.9008 -123.3356 -133.6089 -2.5294 2.4153 -1.1745 7.0477 1.6128 -8.6605 -2.5294 2.4153 -1.1745 37.2577 44.9700 -8.6437 -0.5872 2.1740 6.4621 12.6775 0.1877 -3.6344 -24.1451 -3710.0625 -2735.3366 -1243.9751 41.5114 -10.6660 -61.1723 -20.8520 34.0781 35.4691 -1127.2899 -863.8024 -636.0558 6.8883 16.9057 15.2141 0 -940.557101 7.062E-9 1.899E-5 5.2397705,1.1990926,-6.4388631,-1.8805315,1.7957346,-0.8732126 C01 [X(C19H21N1O2)] 0.3353244 0.3637118 -0.4489085 @ -0.000011628 0.000034030 -0.000042393 0.000018807 -0.000067930 0.000006509 0.000003068 0.000014694 -0.000010535 -0.000013228 -0.000062591 0.000075435 -0.000013979 0.000001482 -0.000016957 0.000043266 0.000004330 -0.000006962 -0.000020283 -0.000002345 0.000014635 0.000005138 -0.000016607 -0.000009054 0.000017268 0.000030002 -0.000027541 0.000032218 0.000000108 -0.000009108 -0.000047510 0.000073042 -0.000047975 -0.000018958 0.000023101 0.000033470 0.000003952 0.000011036 0.000013230 -0.000008156 0.000001040 -0.000004528 -0.000002587 -0.000015486 0.000013628 0.000009508 -0.000019591 0.000024852 -0.000006702 0.000009236 0.000015149 0.000010014 -0.000000520 -0.000008070 -0.000006079 -0.000007111 0.000020974 0.000008526 0.000018574 -0.000030889 0.000001863 0.000002007 0.000000553 -0.000006000 0.000015614 -0.000006908 0.000008400 -0.000009002 -0.000007108 -0.000006949 -0.000011590 0.000009693 -0.000002218 -0.000008990 0.000007392 0.000001457 0.000002414 -0.000005308 0.000003010 0.000004465 -0.000006751 0.000002072 -0.000004202 0.000011841 -0.000002504 -0.000002389 0.000008338 0.000019789 -0.000034372 0.000000548 -0.000004407 0.000003276 0.000001907 -0.000001655 -0.000003395 -0.000003345 -0.000004366 0.000001046 -0.000006652 0.000012108 -0.000006974 -0.000014550 0.000000786 -0.000007725 0.000011007 -0.000010619 0.000008359 0.000004979 0.000006996 0.000000367 -0.000017205 -0.000003929 -0.000007239 0.000017626 0.000000701 0.000002813 -0.000009673 -0.000009585 0.000001757 0.000017616 -0.000002270 0.000011840 -0.000012826 -0.000003930 0.000010596 -0.000006051 -0.000001406 0.000002829 0.000001007 274.2087999999998 AuxInfo=1/0/N:22,13,19,21,18,20,14,15,17,6,8,7,16,10,9,5,12,11,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.3,18.3/rA:43OONCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s4;s5;s2s10;s2s9;s3;s10;s9;s11;s12;s14;s15;s16s18;s17s19;s16;s5;s6;s6;s7;s7;s8;s8;s1;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2023 CBGUSER 000166560 EM64L-G09RevD.01 10-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 123 C1[X(C19H21NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 274.2087999999998 0 1 AuxInfo=1/0/N:22,13,19,21,18,20,14,15,17,6,8,7,16,10,9,5,12,11,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.3,18.3/rA:43OONCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s4;s5;s2s10;s2s9;s3;s10;s9;s11;s12;s14;s15;s16s18;s17s19;s16;s5;s6;s6;s7;s7;s8;s8;s1;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27824.inp" -scrdir="/scratch/" chk=000166560-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 000166560 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 16 16 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 15.9949146 15.9949146 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 0 0 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| 0.000116 0.000033 0.023150 0.004973 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.384085e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1860.3766222966 262 612 262 79 79 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 0 274.2087999999998 AuxInfo=1/0/N:22,13,19,21,18,20,14,15,17,6,8,7,16,10,9,5,12,11,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.3,18.3/rA:43OONCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s4;s5;s2s10;s2s9;s3;s10;s9;s11;s12;s14;s15;s16s18;s17s19;s16;s5;s6;s6;s7;s7;s8;s8;s1;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.166670 0.000000 4.235571 4.342649 0.000000 1.491051 3.202964 2.985748 0.000000 2.482038 2.929242 2.492126 1.561024 0.000000 2.391226 4.439996 2.481833 1.549538 2.493124 0.000000 3.861016 3.085232 1.481482 2.582950 1.555452 2.915037 0.000000 3.789703 4.512485 1.482469 2.562599 2.913032 1.538332 2.446277 0.000000 2.465702 2.537722 3.828089 1.545608 2.640599 2.566436 3.271177 3.197070 0.000000 3.051277 2.467896 3.844553 2.580153 1.517750 3.884852 2.555123 4.360406 3.163260 0.000000 3.849562 1.425841 4.562554 3.235801 2.555019 4.643266 3.156953 4.962832 3.124077 1.414117 0.000000 3.607637 1.424093 4.357463 2.663010 3.121231 3.791743 3.452240 4.045083 1.423482 3.134288 2.476172 0.000000 5.697363 5.151914 1.475140 4.388679 3.819632 3.810946 2.450583 2.459025 4.994831 4.994340 5.529817 5.292236 0.000000 3.650781 3.741766 4.806320 3.645536 2.555404 4.852033 3.626679 5.456713 4.428321 1.417620 2.423779 4.468614 5.937541 0.000000 3.006861 3.774425 4.764671 2.529068 3.926178 3.006138 4.520187 3.747517 1.426499 4.526653 4.459567 2.416400 5.868895 5.704954 0.000000 4.960038 2.413902 5.904060 4.577135 3.876096 6.030626 4.454182 6.377385 4.367033 2.490303 1.418623 3.534661 6.782001 2.848903 5.591394 0.000000 4.782439 2.360709 5.503936 3.943808 4.530544 4.898944 4.704244 5.040681 2.478277 4.474460 3.577684 1.416600 6.258338 5.760634 2.792242 4.308724 0.000000 4.777095 4.223387 6.084988 4.856715 3.853507 6.176001 4.789706 6.760274 5.371047 2.459986 2.798961 5.133954 7.115773 1.411366 6.621932 2.464398 6.251001 0.000000 4.335470 4.232051 5.847949 3.856047 5.123023 4.325052 5.550375 4.821959 2.488686 5.540706 5.157965 2.817557 6.775041 6.760710 1.405923 6.112150 2.431935 7.515593 0.000000 5.327920 3.703348 6.537737 5.228001 4.358154 6.665769 5.114285 7.141463 5.341151 2.842035 2.421770 4.752976 7.470843 2.444988 6.570457 1.416494 5.636086 1.413360 7.232026 0.000000 5.088742 3.679779 6.157500 4.418964 5.370969 5.122484 5.621050 5.374102 2.879428 5.526096 4.805624 2.452595 6.934372 6.794308 2.437501 5.573184 1.405314 7.365686 1.415686 6.834717 0.000000 6.091818 2.825464 6.892391 5.611900 5.102814 7.042809 5.463025 7.268447 5.023853 3.871480 2.552876 3.871461 7.619569 4.364210 6.083197 1.515423 4.152053 3.861673 6.270826 2.561705 5.426369 0.000000 2.573336 4.008313 2.646184 2.121704 1.106528 2.623500 2.142648 3.181980 3.516840 2.133111 3.437451 4.183863 3.998615 2.589837 4.649026 4.621504 5.592576 3.998037 5.949427 4.815031 6.349165 5.971417 0.000000 2.688394 5.025912 3.434776 2.196862 3.474704 1.102685 3.930341 2.176818 2.753001 4.746252 5.367267 4.101971 4.622073 5.725735 2.624021 6.724391 4.986458 6.998784 3.866481 7.421991 4.900157 7.630091 3.644933 0.000000 2.494754 5.182000 2.722125 2.151003 2.712721 1.104825 3.278745 2.169736 3.484394 4.105402 5.122913 4.698294 4.065989 4.792051 3.954997 6.459363 5.893178 6.176236 5.320168 6.883456 6.159647 7.624169 2.366377 1.780697 0.000000 4.296073 2.399301 2.161998 2.894987 2.209249 3.381855 1.116109 2.772706 3.016842 2.850034 2.921131 2.814918 2.760349 4.116366 4.252998 4.181993 3.893061 5.089993 5.052292 5.106054 4.894558 4.920746 3.084551 4.229847 4.017743 0.000000 4.635084 3.582823 2.109901 3.524324 2.174589 3.894671 1.105977 3.393062 4.266793 2.741299 3.387372 4.274132 2.653076 3.498609 5.574869 4.471012 5.507857 4.546021 6.582533 4.939566 6.548376 5.530069 2.472633 4.954088 4.057320 1.789131 0.000000 4.553962 5.607157 2.109740 3.512519 3.904642 2.171549 3.392630 1.106006 4.172882 5.392602 6.059923 5.087244 2.650439 6.402753 4.486618 7.473230 5.990192 7.744803 5.505911 8.199592 6.174431 8.371028 3.971458 2.494709 2.493993 3.770202 4.205791 0.000000 4.206928 4.147712 2.164225 2.852824 3.358366 2.189532 2.759210 1.121750 2.901862 4.620344 4.905067 3.535869 2.780018 5.881339 3.325044 6.291341 4.295925 7.077131 4.148709 7.242398 4.562526 6.970022 3.919431 2.515424 3.100097 2.615735 3.768465 1.792884 0.000000 0.993287 3.884281 4.831320 2.029689 2.683867 3.268561 4.170351 4.546464 2.642458 2.714125 3.366297 3.477881 6.268900 3.172211 3.305720 4.283922 4.620906 4.099070 4.478294 4.571670 5.047138 5.414045 2.902656 3.598719 3.419839 4.505113 4.835686 5.405928 4.857821 0.000000 6.115431 4.910910 2.177254 4.689262 4.246991 4.242609 2.788995 2.800642 4.948542 5.289848 5.545194 5.028332 1.119865 6.384734 5.763984 6.756891 5.790594 7.465286 6.466960 7.615791 6.461103 7.388206 4.673766 4.933369 4.737701 2.631665 3.086843 3.080326 2.655543 6.626724 0.000000 6.198451 6.136671 2.119795 4.980899 4.605815 4.082974 3.404070 2.694613 5.655626 5.903842 6.527149 6.122907 1.104898 6.798472 6.349062 7.816769 7.047471 8.040626 7.266508 8.477916 7.569181 8.679208 4.628656 4.753060 4.214829 3.779934 3.649819 2.408160 3.123186 6.885832 1.800221 0.000000 6.224797 5.451023 2.120003 4.984219 4.092075 4.595518 2.684854 3.410385 5.683295 5.068117 5.643531 5.849436 1.104887 5.831648 6.703523 6.769932 6.874010 6.924364 7.634660 7.324977 7.697622 7.648106 4.163745 5.511860 4.705200 3.095770 2.408321 3.649664 3.795340 6.703656 1.798884 1.788261 0.000000 3.652771 4.630945 4.777421 3.829019 2.749530 4.786376 3.852312 5.463387 4.913369 2.169999 3.416622 5.211425 5.944073 1.096074 6.113922 3.944925 6.567224 2.181092 7.298237 3.441062 7.503771 5.460184 2.317258 5.684670 4.477792 4.581655 3.674956 6.287620 6.077167 3.352275 6.563993 6.685353 5.801431 0.000000 2.797321 4.681208 4.919458 2.663180 4.209725 2.744847 4.916563 3.747678 2.166273 4.991359 5.185194 3.406285 6.095884 6.040496 1.094460 6.356098 3.886329 7.060488 2.161971 7.194090 3.426008 6.992543 4.705295 2.046575 3.538432 4.862643 5.982582 4.296880 3.551838 3.315826 6.138733 6.423342 6.972018 6.271478 0.000000 5.679699 2.491727 6.104473 4.812862 5.141296 5.825463 5.171189 5.828695 3.447602 4.865376 3.731363 2.154877 6.711371 6.093925 3.885836 4.174458 1.094402 6.390504 3.437778 5.567632 2.187556 3.661331 6.236655 6.005680 6.797136 4.245839 5.822616 6.797049 5.054941 5.419264 6.144633 7.575560 7.217576 7.002108 4.979737 0.000000 5.494645 5.318498 6.904268 5.742505 4.730680 6.992506 5.684324 7.630808 6.369024 3.450459 3.894160 6.206755 7.924655 2.177418 7.580145 3.453071 7.321210 1.095218 8.508790 2.178518 8.406877 4.738716 4.678882 7.818511 6.860684 6.082617 5.344951 8.565676 8.034274 4.814278 8.356077 8.809168 7.653477 2.514415 7.941265 7.457807 0.000000 5.013138 5.325952 6.667970 4.699730 6.071568 4.962795 6.516238 5.502438 3.471895 6.555155 6.225646 3.912136 7.570117 7.732044 2.171875 7.154139 3.429209 8.498629 1.095036 8.241762 2.185116 7.279271 6.819907 4.296401 5.909222 6.060409 7.575224 6.034474 4.841501 5.215630 7.263514 7.951589 8.490712 8.212907 2.487457 4.354824 9.462288 0.000000 6.331803 4.580082 7.604439 6.296075 5.454183 7.751171 6.166712 8.225233 6.325602 3.938338 3.416994 5.643621 8.485617 3.438667 7.501658 2.169784 6.374793 2.179342 8.062138 1.096316 7.570263 2.762953 5.889562 8.484518 7.967794 6.107230 5.933142 9.287830 8.292673 5.519915 8.594406 9.509896 8.289593 4.348109 8.152876 6.177494 2.509644 9.051370 0.000000 6.151902 4.532379 7.141154 5.513482 6.440813 6.168152 6.617741 6.343793 3.974537 6.533136 5.700192 3.443885 7.813880 7.785937 3.436221 6.321363 2.171906 8.263706 2.189036 7.615283 1.095264 5.947551 7.434148 5.883510 7.217787 5.817598 7.516276 7.088940 5.457624 6.077553 7.243049 8.430783 8.582249 8.538542 4.338146 2.528090 9.301576 2.531654 8.261958 0.000000 6.912522 3.915310 7.881119 6.568960 6.005272 8.034098 6.426736 8.312445 6.042959 4.658233 3.464777 4.936103 8.604227 4.876555 7.070787 2.168949 5.161239 4.070321 7.232267 2.659856 6.376235 1.103196 6.788732 8.629945 8.554376 5.948321 6.393946 9.415892 8.054073 6.152858 8.402574 9.674688 8.558141 5.954291 7.952512 4.618784 4.754767 8.205534 2.399086 6.824420 0.000000 6.606462 2.814986 6.735826 5.894470 5.292290 7.204725 5.330927 7.195073 5.261615 4.224373 2.889185 3.988511 7.263330 4.867857 6.354178 2.174636 4.169114 4.498875 6.480657 3.281377 5.516340 1.105223 6.215341 7.830428 7.843871 4.648013 5.330263 8.274211 6.811563 6.049856 6.914542 8.343824 7.248354 5.940596 7.320788 3.509397 5.400395 7.511614 3.514073 5.979617 1.791489 0.000000 5.924433 2.785027 7.088909 5.495627 5.297986 6.930276 5.745010 7.240564 4.655557 4.212913 2.856524 3.460942 7.881146 4.871340 5.516365 2.175057 3.458080 4.517239 5.518959 3.309002 4.609061 1.105135 6.234978 7.371087 7.607335 5.123885 6.010999 8.336049 6.839224 5.243210 7.588617 8.897293 8.057767 5.947879 6.464614 2.953149 5.426057 6.469037 3.558158 5.042893 1.791318 1.771559 0.000000 C19H21NO2 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 0 274.2087999999998 AuxInfo=1/0/N:22,13,19,21,18,20,14,15,17,6,8,7,16,10,9,5,12,11,4,3,1,2/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,13.3,14.3,15.3,17.3,18.3/rA:43OONCCCCCC3C3C3C3CC3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;s1;s4;s4;s3s5;s3s6;s4;s5;s2s10;s2s9;s3;s10;s9;s11;s12;s14;s15;s16s18;s17s19;s16;s5;s6;s6;s7;s7;s8;s8;s1;s13;s13;s13;s14;s15;s17;s18;s19;s20;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3594101 0.2776947 0.2073490 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= 13923 LenP2D= 44799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 262 RedAO= T EigKep= 5.11D-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= 257 257 257 257 257 MxSgAt= 43 MxSgA2= 43. 1 Closed 1 0 1 -940.207958460405 -940.334253779752 -0.126295319346 -940.486057397052 -0.151803617301 -940.514910524740 -0.028853127688 -940.554844843905 -0.039934319165 -940.557066808733 -0.002221964827 -940.557143327717 -0.000076518984 -940.557165693382 -0.000022365665 -940.557167627301 -0.000001933919 -940.557139752519 0.000027874782 -940.557140048822 -0.000000296303 -940.557140040745 0.000000008076 -940.557140218610 -0.000000177865 -940.557140230419 -0.000000011809 -940.557140230598 -0.000000000179 -940.557140230689 -0.000000000091 -940.557140230650 0.000000000039 -940.557140231 17 9.357917186983e+02 -5.910245107276e+03 2.173519626051e+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=602630007. 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= 1.45D-14 1.00D-09 XBig12= 3.72D+02 7.31D+00. AX will form 129 AO Fock derivatives at one time. 129 vectors produced by pass 1 Test12= 1.45D-14 1.00D-09 XBig12= 6.96D+01 2.22D+00. 129 vectors produced by pass 2 Test12= 1.45D-14 1.00D-09 XBig12= 2.74D-01 6.05D-02. 129 vectors produced by pass 3 Test12= 1.45D-14 1.00D-09 XBig12= 8.14D-05 6.04D-04. 81 vectors produced by pass 4 Test12= 1.45D-14 1.00D-09 XBig12= 1.75D-08 9.77D-06. 7 vectors produced by pass 5 Test12= 1.45D-14 1.00D-09 XBig12= 1.82D-12 7.91D-08. 3 vectors produced by pass 6 Test12= 1.45D-14 1.00D-09 XBig12= 1.62D-15 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 607 with 132 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 211.00 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 242.499 -15.348 224.716 -9.948 -23.093 165.798 411.950 -29.477 404.319 -44.659 -78.714 323.892 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5296.100S 2017-09-10T03:52:09.000+02:00 -18.79656 -18.75354 -13.98360 -9.97176 -9.96631 -9.96346 -9.92134 -9.92127 -9.91858 -9.91384 -9.91362 -9.91227 -9.90891 -9.90861 -9.90837 -9.90826 -9.90801 -9.90792 -9.90673 -9.90611 -9.89321 -9.88908 -0.97831 -0.92244 -0.83822 -0.79136 -0.77838 -0.73570 -0.71067 -0.69847 -0.68042 -0.67717 -0.65236 -0.62362 -0.61728 -0.58856 -0.57133 -0.55089 -0.54330 -0.52999 -0.52244 -0.50345 -0.46920 -0.45574 -0.44929 -0.43845 -0.42498 -0.41719 -0.41697 -0.40606 -0.39940 -0.39067 -0.38648 -0.38286 -0.37878 -0.37087 -0.36226 -0.35771 -0.35179 -0.34344 -0.33531 -0.33264 -0.32943 -0.32087 -0.31936 -0.31510 -0.30407 -0.30127 -0.30075 -0.29279 -0.28800 -0.26881 -0.25827 -0.23812 -0.22685 -0.22221 -0.21275 -0.19748 -0.15832 -0.04974 -0.04222 -0.03853 -0.03440 0.05232 0.05528 0.08120 0.08235 0.08790 0.09189 0.09885 0.10335 0.11393 0.11770 0.12346 0.12888 0.13079 0.13640 0.14060 0.14286 0.14818 0.14985 0.15019 0.15450 0.15552 0.16216 0.16607 0.17342 0.17789 0.18076 0.18535 0.19135 0.19409 0.20110 0.20525 0.21367 0.22045 0.22629 0.23504 0.23914 0.24184 0.24730 0.25253 0.25580 0.26088 0.26503 0.27062 0.28834 0.28928 0.29500 0.29956 0.30486 0.30826 0.32251 0.32787 0.33251 0.34068 0.34354 0.34686 0.34992 0.35898 0.36255 0.36517 0.36728 0.37117 0.37416 0.37921 0.38336 0.38540 0.40183 0.40281 0.40634 0.41000 0.42053 0.42763 0.42994 0.43979 0.44316 0.45264 0.46146 0.46815 0.47400 0.47753 0.48298 0.49343 0.51468 0.52074 0.52484 0.53445 0.53747 0.55044 0.55872 0.57348 0.59855 0.60199 0.60604 0.61268 0.62169 0.62315 0.62924 0.64877 0.65594 0.68001 0.69636 0.70436 0.71383 0.72270 0.75942 0.77120 0.79562 0.79930 0.83816 0.86256 0.87396 0.88292 0.88661 0.89837 0.91132 0.92870 0.93123 0.94417 0.95100 0.96262 0.97115 0.98351 0.99154 1.00050 1.02219 1.03077 1.03658 1.05467 1.06643 1.07684 1.09116 1.09958 1.10902 1.14007 1.14298 1.15166 1.16239 1.16646 1.18372 1.18548 1.21257 1.21560 1.23458 1.24407 1.26587 1.27291 1.28917 1.30162 1.31812 1.34118 1.37248 1.44046 1.47563 1.50081 1.53731 1.55526 1.78626 1.81261 22.31073 22.37878 22.52610 22.55647 22.55806 22.57684 22.59784 22.60763 22.62452 22.63893 22.64546 22.67343 22.68764 22.69569 22.70115 22.71768 22.74375 22.78298 22.80858 31.55244 41.56890 41.57973 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 O O 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 -0.437661 -0.330368 -0.040797 0.134122 -0.295846 -0.470238 -0.469005 -0.384071 0.343323 0.348676 0.015436 0.101873 -0.623349 -0.464919 -0.345743 0.331617 -0.359704 -0.244159 -0.276790 -0.418209 -0.234091 -0.802800 0.247691 0.211086 0.238172 0.233264 0.227615 0.209354 0.198471 0.338350 0.189193 0.223201 0.224839 0.249876 0.250208 0.253289 0.228631 0.229998 0.236619 0.232644 0.217053 0.243897 0.239253 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 O O N C C C C C C C C C C C C C C C C C C C -0.099311 -0.330368 -0.040797 0.134122 -0.048156 -0.020979 -0.008126 0.023753 0.343323 0.348676 0.015436 0.101873 0.013884 -0.215043 -0.095534 0.331617 -0.106415 -0.015528 -0.046792 -0.181590 -0.001447 -0.102597 0.00000 3.30316777e-01 3.87463031e-01 -4.32609002e-01 2.42498645e+02 -1.53475834e+01 2.24715702e+02 -9.94760384e+00 -2.30929947e+01 1.65797687e+02 -5.6507 -0.0007 -0.0003 0.0002 9.0232 15.9268 40.4038 55.8929 66.6953 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 40.2462 55.8501 66.6818 90.7944 103.3358 116.7531 156.6070 184.5845 206.4819 216.9420 230.9666 237.8322 257.9944 266.1659 294.9788 313.5861 322.2863 333.2624 344.2651 359.7527 381.4876 407.6228 422.4363 452.7367 484.6230 510.1282 519.0109 532.7616 540.1561 558.9330 575.4130 606.5834 610.0555 628.5587 672.0908 710.7650 732.5435 756.1250 769.2739 772.5128 779.2441 792.4248 857.7493 863.4237 871.9777 902.6356 907.0431 950.7060 959.1126 964.7105 976.4746 983.2397 984.9134 1015.6578 1035.1950 1039.7794 1046.3170 1052.4653 1063.0274 1068.9840 1082.8972 1097.8114 1107.0928 1124.8441 1143.8191 1157.6263 1163.9217 1170.5607 1176.1449 1184.1271 1195.8818 1230.5179 1235.7024 1264.6551 1272.1188 1279.0003 1288.9209 1293.9614 1309.1673 1333.4643 1337.9052 1359.2592 1373.0996 1373.7709 1384.9832 1400.2481 1428.5663 1433.1581 1441.4443 1458.6046 1460.0303 1462.5450 1465.7321 1467.9487 1469.8353 1481.8267 1482.6647 1486.7993 1575.0456 1593.8272 1610.3963 1612.7694 2839.9222 2859.4292 2902.5463 2985.1487 3013.1124 3017.4778 3018.6611 3026.9050 3033.9541 3065.1974 3075.7163 3086.6804 3091.7856 3124.2581 3133.1970 3133.4590 3147.1701 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