Gaussian 09 GINC-KIMIK2067 CBGUSER 000255226 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 288.2154999999998 0 1 AuxInfo=1/0/N:22,23,14,13,11,10,18,19,15,16,7,20,17,9,12,8,6,5,21,4,3,1,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,23.1/rA:45OO1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s6;s5;s7s8;s8;s9;s3;s10;s11s13;s12;s12;;s15s17;s16s17;s4;s2s4s17;s20;s20;s5;s6;s7;s7;s3;s10;s11;s1;s13;s14;s15;s16;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26705.inp" -scrdir="/scratch/" chk=000255226.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000255226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 R44 R45 R46 R47 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 19 20 20 20 22 22 22 23 23 23 6 31 21 5 12 28 20 21 39 6 8 24 7 25 9 26 27 9 10 11 13 29 14 30 15 16 14 32 33 18 34 19 35 18 19 21 36 37 22 23 38 40 41 42 43 44 45 1.4235 0.9795 1.2223 1.4752 1.4058 1.0185 1.4902 1.3983 1.0125 1.5779 1.5124 1.1233 1.5475 1.1104 1.4997 1.1063 1.1066 1.4157 1.3874 1.3888 1.4054 1.0891 1.4054 1.087 1.4136 1.4186 1.3958 1.0888 1.0898 1.3902 1.0904 1.3899 1.0857 1.405 1.4023 1.4907 1.0939 1.0913 1.5335 1.5334 1.1277 1.0958 1.0944 1.0971 1.0974 1.0956 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|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 6 5 5 12 20 20 21 3 3 3 6 6 8 1 1 1 5 5 7 6 6 6 9 9 26 5 5 9 7 7 8 8 8 13 9 9 14 3 3 15 10 10 14 11 11 13 12 12 18 12 12 19 18 18 19 15 15 17 16 16 17 4 4 4 22 22 23 2 2 4 20 20 20 40 40 41 20 20 20 43 43 44 1 3 3 3 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 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 31 12 28 28 21 39 39 6 8 24 8 24 24 5 7 25 7 25 25 9 26 27 26 27 27 9 10 10 8 11 11 13 29 29 14 30 30 15 16 16 14 32 32 13 33 33 18 34 34 19 35 35 19 21 21 17 36 36 17 37 37 22 23 38 23 38 38 4 17 17 40 41 42 41 42 42 43 44 45 44 45 45 111.6092 121.7692 115.1511 117.4947 121.5256 117.03 121.3296 113.6591 110.2572 108.6093 104.3156 108.9548 111.0153 109.1909 111.7777 102.5445 107.1814 112.9196 113.2205 105.5024 111.3142 111.0323 111.424 112.3509 105.3475 111.275 127.8586 120.8632 111.5505 127.9158 120.5338 118.5618 120.7915 120.6466 118.5412 121.0757 120.3831 122.4022 117.7519 119.7857 120.6093 119.4543 119.9363 120.8906 119.3016 119.8077 119.5751 120.8394 119.5709 119.6522 120.4158 119.9305 119.6285 118.3418 121.9795 120.7198 119.9992 119.2783 120.5967 119.4359 119.9621 109.3406 109.6482 107.6385 111.3828 109.4166 109.3356 120.7001 123.9886 115.3066 110.7919 112.4665 111.1083 107.3795 107.3152 107.5452 111.0602 110.871 112.4891 107.2979 107.4718 107.4133 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 31 31 31 12 12 12 28 28 28 5 5 28 28 21 21 21 39 39 39 20 20 39 39 3 3 3 8 8 8 24 24 24 3 3 6 6 24 24 1 1 1 5 5 5 25 25 25 6 6 26 26 27 27 5 5 10 10 5 5 9 9 7 7 8 8 8 8 29 29 9 9 30 30 3 3 16 16 3 3 15 15 10 10 32 32 12 12 34 34 12 12 35 35 19 19 21 21 18 18 21 21 18 18 19 19 4 4 4 23 23 23 38 38 38 4 4 4 22 22 22 38 38 38 1 1 1 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 6 6 6 5 5 5 5 5 5 12 12 12 12 20 20 20 20 20 20 21 21 21 21 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 23 5 7 25 6 8 24 6 8 24 15 16 15 16 22 23 38 22 23 38 2 17 2 17 1 7 25 1 7 25 1 7 25 9 10 9 10 9 10 9 26 27 9 26 27 9 26 27 8 11 8 11 8 11 7 11 7 11 13 29 13 29 14 30 14 30 14 32 14 32 13 33 13 33 18 34 18 34 19 35 19 35 11 33 11 33 17 36 17 36 17 37 17 37 15 36 15 36 16 37 16 37 2 4 2 4 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 45 -66.7812 51.6352 173.2263 65.0582 -178.2338 -56.3892 -87.8991 28.8089 150.6536 9.7717 -173.0591 162.1294 -20.7014 -121.9059 115.709 -3.1356 61.9418 -60.4433 -179.2879 -0.7056 -179.9527 175.2817 -3.9654 -122.3962 116.3516 -9.0143 117.4765 -3.7757 -129.1416 -1.1417 -122.3939 112.2401 -120.4245 60.2268 1.9627 -177.386 119.1663 -60.1824 -115.4141 123.5813 6.5545 4.1928 -116.8119 126.1614 129.3775 8.3729 -108.6539 -3.1206 176.9003 117.8125 -62.1666 -124.2346 55.7863 0.7095 -179.3097 -179.8895 0.0913 179.2629 -0.8272 -0.0301 179.8799 179.8954 -0.0557 -0.0819 179.9669 -0.0373 -179.9818 -179.9474 0.1081 0.0147 179.9963 179.9662 -0.0522 175.7225 -5.6748 -1.3909 177.2118 -175.4697 4.0955 1.7764 -178.6584 0.0456 -179.9359 179.9898 0.0083 -0.4356 178.9662 -179.0562 0.3455 -0.3342 -179.5009 -179.9016 0.9318 1.8777 -177.5283 179.3526 -0.0534 -1.4835 177.6788 -178.8634 0.2989 -44.61 134.6092 132.8023 -47.9785 177.0112 -62.8056 57.8127 -61.648 58.5352 179.1535 59.3516 179.5348 -59.8469 -58.111 -177.3083 62.3946 -179.2723 61.5304 -58.7668 59.6806 -59.5167 -179.8138 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 262 270 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 13064 LenP2D= 40592. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.74D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 262 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00183 0.00221 0.00324 0.00337 0.00745 0.00790 0.00878 0.01000 0.01304 0.01376 0.01562 0.01639 0.01699 0.01791 0.01889 0.01988 0.02053 0.02056 0.02067 0.02085 0.02088 0.02103 0.02118 0.02135 0.02154 0.02166 0.02174 0.02765 0.03386 0.03820 0.03839 0.04230 0.04909 0.05086 0.05177 0.05427 0.05520 0.05568 0.05638 0.05750 0.06040 0.06238 0.06437 0.06780 0.08065 0.08576 0.11511 0.14481 0.14892 0.15379 0.15593 0.15838 0.15946 0.15984 0.15994 0.15998 0.15999 0.16000 0.16017 0.16025 0.16037 0.16047 0.16124 0.16358 0.16879 0.17323 0.18155 0.19001 0.20121 0.21945 0.21992 0.22518 0.22551 0.22711 0.23001 0.23888 0.24549 0.24700 0.24854 0.25843 0.26898 0.27398 0.28969 0.29375 0.29639 0.30092 0.31155 0.31309 0.31663 0.32591 0.32924 0.32990 0.33784 0.34024 0.34122 0.34184 0.34279 0.34343 0.34384 0.34637 0.34804 0.34841 0.34916 0.34924 0.34979 0.35172 0.35343 0.36382 0.38144 0.38488 0.40605 0.41231 0.41750 0.41981 0.43714 0.43962 0.44264 0.44852 0.45102 0.45533 0.45970 0.46550 0.46590 0.47055 0.48516 0.48880 0.51428 0.83122 RFO step: Lambda=-4.60658543D-08. 1 2 0.00079795 0.00000042 0.00000017 0.00000007 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 R47 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 D121 D122 D123 2.78330 1.87568 2.41281 2.77639 2.63606 1.92778 2.79695 2.62552 1.92942 2.98068 2.88300 2.09596 2.93977 2.07771 2.88090 2.09294 2.08678 2.68348 2.66378 2.66526 2.67620 2.07126 2.67696 2.07122 2.70062 2.69935 2.67731 2.07027 2.07099 2.65426 2.06810 2.65301 2.07391 2.68084 2.68824 2.83515 2.06967 2.07343 2.91322 2.92529 2.08908 2.08674 2.09438 2.08749 2.08443 2.08975 2.09105 1.89777 2.16736 2.04745 2.06768 2.12708 2.05544 2.09006 1.98544 1.92638 1.90457 1.79123 1.89070 1.96454 1.92529 1.95352 1.81384 1.83828 1.95296 1.98257 1.80582 1.93255 1.93485 1.93035 1.99098 1.87012 1.93285 2.23845 2.11172 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0.00032 0.00020 0.00034 0.00029 -0.00014 -0.00023 -0.00030 -0.00038 -0.00025 -0.00034 -0.00001 0.00007 -0.00007 0.00001 -0.00005 -0.00008 0.00002 -0.00001 0.00007 0.00007 -0.00002 -0.00002 -0.00002 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 0.00002 0.00006 0.00010 0.00014 0.00008 0.00009 0.00000 0.00001 0.00001 0.00003 -0.00001 0.00001 -0.00012 -0.00008 -0.00016 -0.00012 -0.00008 0.00001 -0.00009 0.00000 0.00004 0.00000 -0.00015 -0.00019 0.00006 -0.00003 0.00026 0.00017 -0.00080 -0.00104 -0.00100 -0.00124 -0.00002 -0.00007 -0.00006 0.00008 0.00003 0.00004 0.00006 0.00001 0.00002 0.00005 0.00003 0.00006 -0.00003 -0.00005 -0.00002 -0.00002 -0.00004 -0.00001 -0.00004 0.00000 -0.00002 0.00008 0.00009 0.00004 0.00003 0.00008 -0.00001 0.00005 0.00004 -0.00001 0.00005 -0.00001 -0.00004 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00004 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00004 0.00006 0.00001 -0.00002 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0.00046 0.00047 0.00035 0.00042 0.00044 -0.00039 -0.00041 -0.00031 -0.00033 -0.00028 -0.00030 -0.00035 -0.00034 -0.00035 -0.00043 -0.00041 -0.00043 -0.00043 -0.00042 -0.00043 0.00024 0.00026 0.00024 0.00026 0.00027 0.00028 0.00005 0.00003 0.00006 0.00005 0.00000 -0.00006 -0.00002 -0.00008 -0.00006 -0.00002 -0.00004 0.00000 -0.00002 -0.00001 0.00004 0.00006 0.00000 0.00002 -0.00004 -0.00001 -0.00006 -0.00020 0.00012 -0.00002 0.00011 0.00015 -0.00006 -0.00002 0.00003 0.00001 0.00002 0.00000 -0.00012 0.00005 0.00002 0.00019 0.00001 -0.00005 -0.00004 -0.00009 0.00006 -0.00010 0.00000 -0.00017 -0.00001 0.00005 0.00007 0.00012 -0.00002 0.00023 -0.00009 0.00015 -0.00008 -0.00008 -0.00008 0.00002 0.00002 0.00002 -0.00003 -0.00004 -0.00004 0.00035 0.00037 0.00039 0.00026 0.00029 0.00030 0.00031 0.00034 0.00036 -0.00011 -0.00001 -0.00010 0.00015 0.00010 0.00005 0.00001 0.00012 0.00000 0.00004 0.00009 -0.00004 0.00008 -0.00002 -0.00001 0.00000 -0.00001 0.00007 -0.00003 -0.00002 0.00004 0.00000 0.00004 0.00001 -0.00006 -0.00001 -0.00003 0.00000 0.00001 0.00003 0.00001 0.00003 0.00001 -0.00002 0.00005 0.00012 0.00001 -0.00002 -0.00001 0.00007 -0.00003 0.00002 0.00000 0.00001 0.00001 0.00002 0.00002 -0.00007 0.00015 -0.00004 -0.00007 0.00010 -0.00009 0.00002 -0.00002 -0.00023 0.00003 0.00005 0.00012 0.00005 -0.00006 -0.00004 0.00014 0.00001 -0.00001 -0.00005 0.00005 -0.00012 0.00003 -0.00011 0.00003 0.00010 -0.00002 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00000 -0.00004 0.00004 0.00001 0.00001 -0.00002 -0.00001 -0.00003 0.00004 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00006 0.00005 -0.00003 0.00001 0.00002 0.00001 0.00008 -0.00010 -0.00003 -0.00007 0.00010 0.00000 0.00002 -0.00002 0.00010 0.00015 -0.00015 -0.00010 0.00001 -0.00001 0.00002 0.00004 -0.00006 -0.00003 -0.00003 0.00005 -0.00001 0.00002 -0.00001 0.00010 -0.00006 0.00008 -0.00002 -0.00005 -0.00005 -0.00014 -0.00019 -0.00018 -0.00082 -0.00092 -0.00099 0.00035 0.00024 0.00017 0.00117 0.00091 -0.00001 -0.00026 0.00104 0.00100 0.00102 0.00079 0.00074 0.00076 -0.00008 -0.00009 0.00017 0.00016 -0.00011 -0.00004 0.00002 0.00015 0.00022 0.00028 0.00001 0.00008 0.00014 -0.00005 0.00000 -0.00016 -0.00011 0.00004 0.00009 -0.00011 0.00004 -0.00003 -0.00020 -0.00004 -0.00012 -0.00023 -0.00008 -0.00015 0.00010 0.00003 -0.00006 -0.00013 0.00001 -0.00006 0.00004 0.00010 0.00000 0.00006 -0.00005 -0.00014 0.00000 -0.00009 0.00001 0.00005 -0.00007 -0.00002 -0.00005 -0.00002 0.00004 0.00007 0.00002 0.00002 -0.00003 -0.00002 -0.00004 -0.00014 0.00022 0.00012 0.00018 0.00024 -0.00007 -0.00001 0.00004 0.00003 0.00001 0.00000 -0.00024 -0.00004 -0.00014 0.00007 -0.00007 -0.00003 -0.00013 -0.00008 0.00010 -0.00010 -0.00015 -0.00036 0.00006 0.00001 0.00033 0.00029 -0.00082 -0.00081 -0.00110 -0.00109 -0.00009 -0.00015 -0.00014 0.00010 0.00005 0.00005 0.00003 -0.00003 -0.00002 0.00040 0.00040 0.00045 0.00023 0.00024 0.00029 0.00029 0.00030 0.00035 2.78319 1.87567 2.41272 2.77654 2.63616 1.92782 2.79697 2.62564 1.92943 2.98072 2.88308 2.09593 2.93985 2.07769 2.88088 2.09295 2.08676 2.68355 2.66375 2.66524 2.67624 2.07126 2.67700 2.07122 2.70056 2.69934 2.67728 2.07027 2.07100 2.65429 2.06811 2.65303 2.07392 2.68082 2.68829 2.83527 2.06968 2.07340 2.91321 2.92536 2.08906 2.08675 2.09438 2.08749 2.08444 2.08977 2.09108 1.89770 2.16751 2.04741 2.06761 2.12718 2.05535 2.09009 1.98543 1.92614 1.90460 1.79128 1.89083 1.96459 1.92524 1.95347 1.81398 1.83829 1.95294 1.98252 1.80587 1.93244 1.93489 1.93025 1.99101 1.87022 1.93283 2.23846 2.11173 1.92630 2.26014 2.09673 2.07429 2.10651 2.10236 2.07777 2.10746 2.09796 2.12980 2.08833 2.06505 2.09963 2.09381 2.08972 2.10620 2.09009 2.08690 2.09696 2.10302 2.08317 2.10699 2.08440 2.09178 2.05728 2.05671 2.16899 2.12534 2.10547 2.05231 2.11437 2.05921 2.10901 1.91107 1.93963 1.84667 1.95989 1.91856 1.88442 2.11322 2.12945 2.04051 1.92389 1.94022 1.93947 1.87454 1.89020 1.89353 1.91747 1.93003 1.93612 1.89077 1.89918 1.88928 -1.09392 0.94675 3.09314 1.35368 -2.92724 -0.75980 -1.82764 0.17463 2.34207 -0.05325 3.09190 3.12850 -0.00954 -2.66704 1.44092 -0.60019 0.63077 -1.54445 2.69762 -0.00418 3.14088 2.97816 -0.15996 -2.54667 1.62557 -0.53642 1.65569 -0.45525 -2.61724 -0.42551 -2.53645 1.58474 -1.83189 1.29003 0.28990 -2.87137 2.31880 -0.84247 -1.63717 2.57762 0.50429 0.45519 -1.61320 2.59665 2.59833 0.52994 -1.54340 -0.28767 2.85967 1.78224 -1.35360 -2.39142 0.75592 -0.00472 3.13174 -3.12829 0.00817 -3.12545 0.02328 -0.00532 -3.13978 3.12972 -0.01191 -0.00564 3.13592 0.00011 -3.13360 3.13459 0.00088 0.00049 3.13769 -3.14107 -0.00387 3.12368 -0.02792 -0.02142 3.11016 -3.12425 0.02320 0.02077 -3.11497 0.00230 -3.13491 3.13602 -0.00118 0.00092 3.13052 -3.13078 -0.00118 0.00050 -3.10433 3.13621 0.03138 0.02022 -3.10973 -3.14156 0.01168 -0.02089 3.08290 -3.14087 -0.03709 -0.26265 2.87543 2.85734 -0.28776 3.10791 -1.09867 1.01220 -1.01188 1.06473 -3.10759 1.08630 -3.12027 -1.00941 -0.99354 -3.07976 1.10701 -3.14096 1.05601 -1.04040 1.02437 -1.06185 3.12492 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.003140 0.000798 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.925850e-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 R47 1 1 2 3 3 3 4 4 4 5 5 5 6 6 7 7 7 8 8 9 10 10 11 11 12 12 13 13 14 15 15 16 16 17 17 17 18 19 20 20 20 22 22 22 23 23 23 6 31 21 5 12 28 20 21 39 6 8 24 7 25 9 26 27 9 10 11 13 29 14 30 15 16 14 32 33 18 34 19 35 18 19 21 36 37 22 23 38 40 41 42 43 44 45 1.4729 0.9926 1.2768 1.4692 1.3949 1.0201 1.4801 1.3894 1.021 1.5773 1.5256 1.1091 1.5557 1.0995 1.5245 1.1075 1.1043 1.42 1.4096 1.4104 1.4162 1.0961 1.4166 1.096 1.4291 1.4284 1.4168 1.0955 1.0959 1.4046 1.0944 1.4039 1.0975 1.4186 1.4226 1.5003 1.0952 1.0972 1.5416 1.548 1.1055 1.1043 1.1083 1.1047 1.103 1.1058 1.1065 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 12 20 20 21 3 3 3 6 6 8 1 1 1 5 5 7 6 6 6 9 9 26 5 5 9 7 7 8 8 8 13 9 9 14 3 3 15 10 10 14 11 11 13 12 12 18 12 12 19 18 18 19 15 15 17 16 16 17 4 4 4 22 22 23 2 2 4 20 20 20 40 40 41 20 20 20 43 43 44 1 3 3 3 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 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 20 20 20 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 31 12 28 28 21 39 39 6 8 24 8 24 24 5 7 25 7 25 25 9 26 27 26 27 27 9 10 10 8 11 11 13 29 29 14 30 30 15 16 16 14 32 32 13 33 33 18 34 34 19 35 35 19 21 21 17 36 36 17 37 37 22 23 38 23 38 38 4 17 17 40 41 42 41 42 42 43 44 45 44 45 45 108.734 124.1806 117.3103 118.4691 121.8727 117.7678 119.7518 113.7575 110.3732 109.124 102.6301 108.3292 112.5597 110.3112 111.9282 103.9256 105.3257 111.8961 113.5927 103.4658 110.727 110.859 110.6011 114.0748 107.1502 110.7441 128.2535 120.9928 110.3673 129.4972 120.1347 118.8478 120.6964 120.4545 119.0472 120.7478 120.205 122.0292 119.6541 118.3163 120.3002 119.9665 119.7318 120.6758 119.7537 119.5701 120.1457 120.4977 119.3541 120.7234 119.4265 119.8492 117.8732 117.8364 124.2797 121.7746 120.6389 117.583 121.1447 117.983 120.8383 109.4908 111.1243 105.815 112.2994 109.9246 107.9698 121.0773 122.006 116.9164 110.2325 111.1679 111.1205 107.404 108.2993 108.4918 109.8574 110.5859 110.9266 108.3344 108.8179 108.2507 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 31 31 31 12 12 12 28 28 28 5 5 28 28 21 21 21 39 39 39 20 20 39 39 3 3 3 8 8 8 24 24 24 3 3 6 6 24 24 1 1 1 5 5 5 25 25 25 6 6 26 26 27 27 5 5 10 10 5 5 9 9 7 7 8 8 8 8 29 29 9 9 30 30 3 3 16 16 3 3 15 15 10 10 32 32 12 12 34 34 12 12 35 35 19 19 21 21 18 18 21 21 18 18 19 19 4 4 4 23 23 23 38 38 38 4 4 4 22 22 22 38 38 1 1 1 3 3 3 3 3 3 3 3 3 3 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 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 20 6 6 6 5 5 5 5 5 5 12 12 12 12 20 20 20 20 20 20 21 21 21 21 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 14 14 14 14 18 18 18 18 19 19 19 19 18 18 18 18 19 19 19 19 21 21 21 21 22 22 22 22 22 22 22 22 22 23 23 23 23 23 23 23 23 5 7 25 6 8 24 6 8 24 15 16 15 16 22 23 38 22 23 38 2 17 2 17 1 7 25 1 7 25 1 7 25 9 10 9 10 9 10 9 26 27 9 26 27 9 26 27 8 11 8 11 8 11 7 11 7 11 13 29 13 29 14 30 14 30 14 32 14 32 13 33 13 33 18 34 18 34 19 35 19 35 11 33 11 33 17 36 17 36 17 37 17 37 15 36 15 36 16 37 16 37 2 4 2 4 40 41 42 40 41 42 40 41 42 43 44 45 43 44 45 43 44 -62.669 54.2554 177.2341 77.607 -167.6654 -43.4766 -104.7358 9.9917 134.1805 -3.118 177.1006 179.2501 -0.5313 -152.8697 82.5017 -34.4468 36.0953 -88.5332 154.5183 -0.2351 179.9646 170.6264 -9.174 -145.9071 93.1407 -30.7355 94.8554 -26.0967 -149.9729 -24.3804 -145.3325 90.7913 -104.9564 73.9136 16.619 -164.511 132.8549 -48.2751 -93.7966 147.6843 28.8952 26.0918 -92.4273 148.7836 148.8867 30.3675 -88.4216 -16.4881 163.8451 102.1183 -77.5485 -137.0189 43.3143 -0.2728 179.4299 -179.2376 0.4651 -179.0719 1.3419 -0.3047 -179.8909 179.3194 -0.6853 -0.3194 179.6759 0.0091 -179.541 179.5962 0.0462 0.027 179.7748 -179.9683 -0.2205 178.9758 -1.5915 -1.24 178.1927 -179.017 1.3155 1.1935 -178.4739 0.1294 -179.6189 179.6805 -0.0678 0.0667 179.3677 -179.3725 -0.0715 0.033 -177.8632 179.6991 1.8028 1.1528 -178.1687 -179.9891 0.6894 -1.1998 176.6364 -179.9778 -2.1415 -15.0018 164.7965 163.7765 -16.4252 178.0754 -62.9406 58.0027 -57.9823 61.0017 -178.0551 62.2391 -178.7769 -57.8336 -56.9485 -176.4804 63.4012 -179.9769 60.4912 -59.6272 58.6751 -60.8568 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:22,23,14,13,11,10,18,19,15,16,7,20,17,9,12,8,6,5,21,4,3,1,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,23.1/rA:45OO1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s6;s5;s7s8;s8;s9;s3;s10;s11s13;s12;s12;;s15s17;s16s17;s4;s2s4s17;s20;s20;s5;s6;s7;s7;s3;s10;s11;s1;s13;s14;s15;s16;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.126995 0.000000 3.540911 6.457135 0.000000 8.076859 2.279062 6.428191 0.000000 2.448055 7.230597 1.475215 7.489850 0.000000 1.423508 7.232226 2.556243 7.933403 1.577932 0.000000 2.460854 8.694292 3.561829 9.376699 2.515425 1.547526 0.000000 3.410046 8.691023 2.451237 8.809055 1.512392 2.440771 2.411014 0.000000 3.407134 9.411965 3.455484 9.771383 2.417699 2.425806 1.499696 1.415690 0.000000 4.679490 9.482307 3.142188 9.301092 2.605360 3.803755 3.722877 1.387440 2.438111 0.000000 4.677615 10.775532 4.664797 11.061739 3.730611 3.787053 2.595666 2.435281 1.388776 2.833001 0.000000 3.851229 5.062241 1.405751 5.077067 2.517159 3.189780 4.494780 3.785939 4.705174 4.490829 5.984753 0.000000 5.670751 10.845820 4.435649 10.657279 3.850020 4.784345 4.273572 2.400988 2.785680 1.405418 2.436783 5.820089 0.000000 5.667843 11.423780 5.051215 11.454704 4.279966 4.775658 3.838870 2.779552 2.401880 2.433379 1.405422 6.446946 1.395841 0.000000 3.391918 4.325169 2.470633 4.771824 2.947936 3.280044 4.795487 4.429820 5.257396 5.266698 6.619509 1.413586 6.631340 7.202210 0.000000 5.201129 4.739458 2.417812 4.339908 3.789186 4.438062 5.613014 4.855322 5.766059 5.377585 6.950746 1.418618 6.635175 7.318524 2.450109 0.000000 5.700890 2.398549 4.208521 2.441132 5.174576 5.501750 6.947313 6.554313 7.417922 7.223855 8.739972 2.805687 8.582776 9.249884 2.429415 2.425432 0.000000 4.504189 2.973665 3.724539 3.593651 4.337554 4.551182 6.073845 5.813521 6.627394 6.602235 7.993838 2.422943 7.979508 8.582024 1.390177 2.804678 1.404976 0.000000 5.976362 3.547813 3.691213 3.002441 4.943480 5.440480 6.735140 6.141400 7.035687 6.689321 8.269123 2.428053 7.981944 8.679312 2.808795 1.389940 1.402342 2.426645 0.000000 9.392371 2.810098 7.912940 1.490234 8.947155 9.331075 10.787961 10.286372 11.234370 10.781022 12.535570 6.552148 12.140561 12.942733 6.162225 5.807419 3.843918 4.897517 4.447085 0.000000 6.921786 1.222259 5.698929 1.398260 6.626796 6.862790 8.325139 8.030338 8.873225 8.695669 10.207674 4.295701 10.062018 10.737499 3.775365 3.802768 1.490656 2.486866 2.530384 2.520915 0.000000 10.421407 3.928746 8.609393 2.467017 9.785343 10.193765 11.575169 11.043148 11.977169 11.483374 13.228182 7.297163 12.792087 13.595855 7.151321 6.311908 4.740012 5.984963 4.962683 1.533517 3.575758 0.000000 10.012004 3.842652 8.580789 2.471613 9.537128 10.059461 11.556026 10.856388 11.906626 11.239139 13.199922 7.272855 12.611297 13.513662 6.791908 6.657767 4.715290 5.560955 5.395579 1.533410 3.534171 2.533324 0.000000 2.427288 7.101632 2.120285 7.353351 1.123280 2.214294 3.279805 2.183473 3.176100 2.968476 4.412033 2.788816 4.262833 4.837594 2.802278 4.145924 5.133091 4.132032 5.130123 8.773563 6.515479 9.742074 9.204183 0.000000 1.986469 6.508401 2.629515 7.332881 2.255578 1.110422 2.232243 3.281880 3.270289 4.601767 4.588519 2.878685 5.614280 5.606919 2.969952 3.947682 4.897029 4.071808 4.829362 8.697418 6.204048 9.495064 9.555305 2.939204 0.000000 3.233634 8.839533 3.958141 9.567140 3.251546 2.205325 1.106343 3.151951 2.164524 4.393153 2.968099 4.806685 4.830271 4.259792 5.234775 5.731939 7.155688 6.426108 6.837580 10.959543 8.502408 11.639024 11.850016 4.164665 2.392181 0.000000 2.493236 9.255949 4.520551 10.108946 3.314986 2.201985 1.106641 3.202172 2.176230 4.440218 2.946455 5.364487 4.854961 4.256222 5.443238 6.559204 7.671383 6.673708 7.606067 11.484576 8.991513 12.350627 12.217707 3.828869 2.908412 1.759755 0.000000 4.256615 7.033923 1.018459 6.873688 2.119107 3.049462 3.698522 2.546361 3.420045 3.067922 4.456191 2.082146 4.187229 4.760789 3.350818 2.589258 4.755271 4.498261 3.970740 8.356722 6.229302 8.895091 9.103179 2.971736 3.044592 3.882525 4.760858 0.000000 5.117081 9.171770 3.094496 8.775118 2.884783 4.335146 4.568658 2.158272 3.429451 1.089083 3.922083 4.292398 2.172956 3.421731 5.082680 5.072787 6.866946 6.329218 6.319330 10.236168 8.300800 10.934560 10.591240 2.998908 5.049593 5.254077 5.313605 3.109041 0.000000 5.119139 11.426691 5.534333 11.853348 4.577899 4.314224 2.882480 3.427586 2.160739 3.920008 1.087029 6.793353 3.420447 2.168464 7.371040 7.751435 9.488918 8.721154 9.044054 13.313163 10.933890 13.997541 14.036601 5.278390 5.033892 3.015223 2.958932 5.306953 5.009086 0.000000 0.979471 7.918348 4.017616 8.791464 2.698790 2.003172 2.613783 3.346365 3.298904 4.498782 4.429564 4.507396 5.380486 5.349960 4.074981 5.902412 6.457873 5.219848 6.732663 10.110093 7.684712 11.181819 10.629475 2.466246 2.840192 3.572831 2.394205 4.725196 4.975736 4.868969 0.000000 6.666976 11.548300 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13.491512 7.279605 6.219900 4.855990 6.179833 4.902680 2.196374 3.871101 1.104651 3.528306 9.884867 9.474450 10.778499 12.054969 8.790525 11.258441 13.648466 11.893641 13.426310 14.480320 8.266094 6.564557 6.475067 4.149346 2.523356 2.824527 1.790426 1.795880 0.000000 10.078310 2.850969 8.331810 2.729912 9.158589 9.733865 11.091488 10.507405 11.520988 10.945632 12.840143 6.985405 12.327954 13.202478 6.316595 6.496338 4.300885 5.003903 5.231306 2.184716 3.024434 3.515447 1.103034 8.710044 9.118289 11.073733 11.859885 8.885877 10.336013 13.661487 10.758671 12.807658 14.264545 6.993557 7.294484 4.742181 5.223615 2.484403 3.396814 3.811082 3.844999 4.359355 0.000000 11.696471 4.136952 9.743549 3.454424 10.692356 11.255766 12.545198 12.017602 12.999012 12.447389 14.300937 8.381635 13.802933 14.665937 7.851789 7.683448 5.610781 6.527963 6.329640 2.196134 4.228840 2.830351 1.105847 10.330267 10.583783 12.423061 13.334969 10.199859 11.842358 15.100867 12.407610 14.265807 15.713440 8.609738 8.350592 6.344486 6.042026 2.511170 4.001632 2.616173 3.212945 3.833316 1.790805 0.000000 10.922245 4.097266 8.617409 2.798259 9.625657 10.391616 11.636021 10.843426 11.914181 11.129447 13.154305 7.323962 12.448919 13.392153 6.983235 6.552639 4.803927 5.807437 5.290481 2.200985 3.725463 2.829054 1.106538 9.266693 9.839810 11.537107 12.509096 8.991074 10.456145 14.013296 11.550511 12.831240 14.411428 7.812268 7.131269 5.852739 4.972350 3.092791 2.962355 3.157187 2.656420 3.850591 1.796807 1.792698 0.000000 0.7827974 0.0821908 0.0783532 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 45 MxSgA2= 45. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 16653 NPrTT= 84804 LenC2= 12970 LenP2D= 40236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.45D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -995.426652947891 -995.464458758043 -0.037805810152 -995.713515508972 -0.249056750929 -994.549585695078 1.163929813893 -995.754741684302 -1.205155989223 -995.869836578075 -0.115094893774 -995.873791619936 -0.003955041861 -995.874077454862 -0.000285834926 -995.874212720373 -0.000135265511 -995.874224654079 -0.000011933705 -995.874385724574 -0.000161070496 -995.874391871015 -0.000006146441 -995.874387850991 0.000004020025 -995.874393157993 -0.000005307003 -995.874393346237 -0.000000188244 -995.874393348148 -0.000000001911 -995.874393348255 -0.000000000107 -995.874393348268 -0.000000000013 -995.874393348322 -0.000000000054 -995.874393348 19 9.917744195946e+02 -5.872934705984e+03 2.108724871946e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -1.77569322e+00 -1.69466502e+00 2.06897797e-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 44 45 8 8 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 1 0.013469154 0.030251543 0.012236320 0.020091303 0.067898539 -0.009349930 -0.000674951 0.009048387 0.004170705 0.010426869 0.010123555 -0.004031890 0.006775888 -0.007633177 -0.003810869 0.001285334 -0.006846323 -0.004635029 -0.001450495 0.003976243 -0.011702544 0.002684111 0.013668375 -0.005025467 0.009407735 0.000965559 0.002070729 0.001265250 -0.009683466 0.006259072 -0.008616970 -0.001810634 -0.001334694 -0.013856213 -0.013572338 -0.002072285 0.002260829 -0.010759416 0.006739469 -0.012899021 0.000844826 -0.004517378 -0.008746176 0.003996938 0.003851499 -0.002362923 0.002128566 0.000960550 0.009272284 0.005090580 0.003140314 0.005271678 0.007019931 0.002078444 0.005793332 -0.007799699 -0.003192432 -0.004855166 0.003869496 -0.002908056 -0.010724830 -0.060227746 0.009642160 0.002935977 0.003337501 -0.006098090 0.001520487 0.006352780 0.004225131 0.000211173 -0.000656366 -0.008847266 -0.004258063 -0.006503258 0.003304985 -0.000300673 -0.000555485 -0.000669277 0.001579588 0.001141743 0.000657196 0.000036026 -0.003822623 -0.000889477 0.002876881 -0.002297084 0.002446471 -0.003974710 0.003114210 -0.003260375 -0.007066225 -0.000648226 0.005908009 -0.001914535 -0.003969745 0.001791863 -0.003951527 -0.001938110 -0.000071241 -0.002041081 0.001304995 0.000573882 -0.003854352 -0.005657278 -0.003133370 0.000935968 0.000578931 -0.000261667 0.002474089 -0.001831738 -0.002014774 -0.007752573 -0.013156816 0.003251904 -0.005403349 -0.006155365 0.002118238 0.006808895 0.000887874 0.000757800 -0.002239016 -0.007542624 0.003755009 -0.002515077 0.001808208 -0.004099274 -0.002747229 0.003385630 0.002224609 0.006913829 0.000683052 -0.000452980 -0.002091530 -0.008409946 0.000214007 0.067898539 0.010092057 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -995.891765860292 -995.891806224671 -0.000040364379 -995.892180239784 -0.000374015113 -995.892180494127 -0.000000254344 -995.892179145391 0.000001348736 -995.892185965573 -0.000006820181 -995.892186314525 -0.000000348953 -995.892186322598 -0.000000008073 -995.892186322860 -0.000000000262 -995.892186322976 -0.000000000116 -995.892186322956 0.000000000020 -995.892186323 11 9.908561283042e+02 -5.839164261359e+03 2.092229942641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 247156 IEndB= 247156 NGot= 402653184 MDV= 402498019 LenX= 402498019 LenY= 402422502 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.765463 -18.709622 -14.021971 -14.008004 -9.981777 -9.958441 -9.952754 -9.952512 -9.931815 -9.928082 -9.925176 -9.922834 -9.922371 -9.921003 -9.920631 -9.913293 -9.910557 -9.904294 -9.901795 -9.898307 -9.897116 -9.888080 -9.874793 -0.935369 -0.922230 -0.867609 -0.826891 -0.803538 -0.767882 -0.740590 -0.705626 -0.697929 -0.675948 -0.669090 -0.657091 -0.635159 -0.615189 -0.577058 -0.567237 -0.560136 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184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 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 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S|45 H 1S|2S 1.13237 0.85944 0.94786 0.91230 1.13850 1.15600 1.13861 0.34519 0.42669 0.36712 1.13251 0.85922 0.96939 0.86421 1.28203 1.05861 1.03827 0.43712 0.27415 0.38314 1.15908 0.83119 0.81083 0.74713 0.94579 1.04875 1.12814 0.11092 0.28616 0.37312 1.15918 0.83111 0.82311 0.72427 0.95552 0.98187 1.16843 0.13219 0.14737 0.48077 1.17434 0.81398 0.72671 0.64443 0.84114 0.85462 0.90878 0.03325 0.04822 0.21625 1.17451 0.81401 0.74370 0.57591 0.91885 0.80392 0.80028 0.18160 0.07448 0.05433 1.17425 0.81414 0.72130 0.67093 0.87619 0.90174 0.90786 0.18347 0.20270 0.17000 1.17436 0.81379 0.74712 0.46228 0.87907 0.87056 0.84875 -0.06838 0.03009 0.02879 1.17442 0.81385 0.75474 0.42388 0.90756 0.84692 0.82507 -0.10696 0.06493 0.02973 1.17438 0.81402 0.75131 0.56052 0.90522 0.86349 0.84499 0.13548 0.15215 0.22179 1.17437 0.81405 0.74968 0.56208 0.90707 0.86375 0.84708 0.13662 0.14210 0.22109 1.17442 0.81410 0.77009 0.30161 0.83929 0.89469 0.83145 -0.07018 -0.08786 0.06607 1.17442 0.81416 0.75538 0.52396 0.89164 0.87249 0.83836 0.01719 0.18836 0.15531 1.17443 0.81416 0.75680 0.53007 0.91623 0.85454 0.82733 0.14962 0.08914 0.10929 1.17430 0.81410 0.74459 0.54569 0.93186 0.87568 0.83484 0.06449 0.15580 0.23042 1.17431 0.81412 0.74237 0.54789 0.91285 0.87822 0.84491 0.12966 0.18775 0.23092 1.17430 0.81393 0.74729 0.47104 0.89346 0.88088 0.84704 -0.05860 -0.10738 0.05918 1.17441 0.81393 0.75215 0.59482 0.92237 0.88395 0.79589 0.06555 0.18010 0.20655 1.17439 0.81402 0.75062 0.55121 0.92433 0.86690 0.81742 0.09935 0.14514 0.18945 1.17438 0.81422 0.73546 0.52817 0.74676 0.95023 0.88356 0.01824 0.13336 0.03125 1.17453 0.81399 0.78800 0.24136 0.90766 0.83297 0.75059 0.08579 0.06838 0.17622 1.17425 0.81432 0.72451 0.69887 0.91484 0.89228 0.90093 0.22391 0.17670 0.19243 1.17427 0.81432 0.72695 0.68136 0.91492 0.92041 0.86871 0.20960 0.22023 0.14266 0.51128 0.21427 0.51880 0.21039 0.50822 0.25082 0.50785 0.23617 0.49641 0.20013 0.51494 0.22733 0.51540 0.23748 0.48807 0.17309 0.51536 0.25302 0.51548 0.25377 0.51613 0.21605 0.51570 0.26755 0.50963 0.21828 0.51834 0.27528 0.51211 0.24304 0.49877 0.21069 0.50963 0.26819 0.50996 0.29210 0.50985 0.25776 0.50871 0.23232 0.51012 0.28337 0.51005 0.29615 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O 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 H -0.424070 -0.298639 -0.441120 -0.403825 -0.261704 -0.141603 -0.622576 0.213573 0.265860 -0.423363 -0.417887 0.466312 -0.231250 -0.221615 -0.371772 -0.463005 0.278852 -0.389733 -0.332818 -0.015634 0.160514 -0.713047 -0.673425 0.274449 0.270812 0.240957 0.255981 0.303458 0.257730 0.247116 0.338837 0.231620 0.230745 0.267822 0.216752 0.272090 0.206380 0.244860 0.290547 0.222181 0.197945 0.232395 0.258976 0.206519 0.193801 0.00000 -1.79756151e+00 -2.16583952e+00 -6.79402483e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -4.5689 -5.5050 -1.7269 7.3595 -114.2922 -141.0570 -134.0191 -13.5004 -3.3308 -1.5515 15.4972 -11.2676 -4.2296 -13.5004 -3.3308 -1.5515 -107.9392 -30.2522 -0.3418 -33.6960 -96.5678 -44.0811 -30.9885 6.5827 -3.9469 14.6309 -14392.3223 -1459.8485 -650.3370 -172.2808 -57.3873 122.6233 -54.0584 -34.3752 -22.9026 -2911.4892 -2790.5074 -311.6642 -92.2364 -61.8667 20.8704 0 -995.8921863 6.622E-9 1.563E-5 11.5218043,-8.3771755,-3.1446288,-10.0372534,-2.4763915,-1.153474 C01 [X(C19H22N2O2)] -1.7975615 -2.1658395 -0.6794025 @ 0.000002678 -0.000026595 -0.000008853 -0.000005525 -0.000023550 -0.000016377 -0.000006586 -0.000026086 0.000029057 0.000016160 0.000003468 0.000002609 -0.000012397 0.000070873 0.000046960 0.000029896 0.000037271 0.000011061 -0.000037953 0.000021552 -0.000001150 -0.000000483 -0.000050369 0.000009003 -0.000009739 0.000003032 -0.000028320 0.000005952 0.000006956 0.000002949 0.000010517 0.000015562 0.000000349 0.000050219 0.000033077 -0.000017957 -0.000016486 -0.000004250 -0.000010978 0.000003048 -0.000014567 0.000011256 -0.000006786 -0.000027293 0.000004460 -0.000010506 -0.000003555 -0.000001424 -0.000028245 0.000013330 0.000030819 0.000009845 -0.000000216 -0.000020764 0.000004405 -0.000010963 -0.000016123 -0.000002268 -0.000014982 -0.000011505 0.000009486 0.000048618 0.000007475 -0.000001541 0.000006282 0.000003184 0.000007745 0.000000519 0.000006500 -0.000001027 -0.000011175 -0.000005414 -0.000008222 -0.000009023 -0.000003280 0.000009099 -0.000008374 0.000008947 -0.000001542 -0.000000997 0.000007625 -0.000004810 -0.000013433 -0.000016925 0.000006394 -0.000001323 -0.000005512 -0.000002518 0.000000376 -0.000000275 -0.000002037 -0.000006619 -0.000001574 -0.000000701 -0.000004072 -0.000001862 -0.000002279 -0.000002107 -0.000001191 -0.000008128 -0.000002650 0.000002208 -0.000002626 0.000000882 -0.000007201 -0.000005339 -0.000000430 0.000011718 -0.000008095 0.000001661 0.000003039 -0.000006114 -0.000003658 -0.000000205 0.000010346 0.000003839 -0.000013891 0.000002976 0.000005063 -0.000000677 0.000000856 0.000003541 -0.000002718 0.000000686 0.000001595 -0.000007770 0.000001539 -0.000005910 0.000003430 0.000005458 0.000000521 -0.000005122 0.000004646 -0.000005824 0.000004420 288.2154999999998 AuxInfo=1/0/N:22,23,14,13,11,10,18,19,15,16,7,20,17,9,12,8,6,5,21,4,3,1,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,23.1/rA:45OO1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s6;s5;s7s8;s8;s9;s3;s10;s11s13;s12;s12;;s15s17;s16s17;s4;s2s4s17;s20;s20;s5;s6;s7;s7;s3;s10;s11;s1;s13;s14;s15;s16;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000255226 EM64L-G09RevD.01 13-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 129 C1[X(C19H22N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 288.2154999999998 0 1 AuxInfo=1/0/N:22,23,14,13,11,10,18,19,15,16,7,20,17,9,12,8,6,5,21,4,3,1,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,23.1/rA:45OO1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s6;s5;s7s8;s8;s9;s3;s10;s11s13;s12;s12;;s15s17;s16s17;s4;s2s4s17;s20;s20;s5;s6;s7;s7;s3;s10;s11;s1;s13;s14;s15;s16;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15380.inp" -scrdir="/scratch/" chk=000255226-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000255226 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 16 16 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 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 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 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000308 0.000054 0.097987 0.025731 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.201025e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1760.1860416155 274 640 274 83 83 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 45 45 45 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:22,23,14,13,11,10,18,19,15,16,7,20,17,9,12,8,6,5,21,4,3,1,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,23.1/rA:45OO1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s6;s5;s7s8;s8;s9;s3;s10;s11s13;s12;s12;;s15s17;s16s17;s4;s2s4s17;s20;s20;s5;s6;s7;s7;s3;s10;s11;s1;s13;s14;s15;s16;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.829156 0.000000 3.738629 6.495685 0.000000 8.874485 2.322063 6.549016 0.000000 2.504002 7.238112 1.469204 7.646595 0.000000 1.472859 7.470632 2.552185 8.189820 1.577306 0.000000 2.510122 8.806408 3.307358 9.343248 2.490995 1.555660 0.000000 3.215440 8.706061 2.459005 8.942493 1.525617 2.422340 2.418163 0.000000 3.223063 9.495161 3.325129 9.818401 2.424600 2.418413 1.524504 1.420036 0.000000 4.411926 9.445345 3.277891 9.484706 2.641489 3.795181 3.757645 1.409610 2.462717 0.000000 4.422874 10.874668 4.566942 11.098694 3.758253 3.792901 2.654901 2.452893 1.410396 2.853995 0.000000 4.326870 5.125322 1.394943 5.186508 2.531246 3.323129 4.364941 3.788464 4.644019 4.542791 5.933926 0.000000 5.348084 10.832097 4.526764 10.804713 3.895126 4.784540 4.333138 2.432882 2.824221 1.416184 2.462070 5.851674 0.000000 5.349494 11.476416 5.048837 11.541188 4.323990 4.780729 3.904188 2.811127 2.436404 2.457113 1.416586 6.438341 1.416770 0.000000 4.007831 4.260908 2.470375 4.916350 2.979009 3.432811 4.802230 4.460997 5.291899 5.300643 6.667921 1.429108 6.673255 7.254242 0.000000 5.716919 4.883477 2.440903 4.347389 3.820957 4.614120 5.454969 4.868809 5.686988 5.452484 6.869701 1.428434 6.673652 7.292772 2.453445 0.000000 6.422334 2.431394 4.264058 2.463424 5.246829 5.741034 6.951869 6.614086 7.457248 7.289290 8.781683 2.869455 8.638875 9.300716 2.466550 2.461803 0.000000 5.210273 2.860862 3.742691 3.728458 4.382415 4.746453 6.114952 5.853909 6.682294 6.630871 8.059089 2.455872 8.016024 8.639209 1.404575 2.812504 1.418639 0.000000 6.607566 3.723969 3.727424 2.951371 4.991351 5.655433 6.637520 6.170116 6.998580 6.754116 8.226873 2.461802 8.018131 8.672769 2.824146 1.403909 1.422556 2.433759 0.000000 10.184351 2.834697 8.017934 1.480085 9.081302 9.572504 10.754198 10.401042 11.273811 10.938757 12.565974 6.646493 12.266941 13.016376 6.275135 5.823544 3.854259 4.995192 4.423968 0.000000 7.678546 1.276805 5.762897 1.389366 6.700672 7.114030 8.361852 8.093343 8.931699 8.751389 10.268612 4.368075 10.112395 10.795756 3.811438 3.862874 1.500298 2.500223 2.584324 2.508518 0.000000 11.268693 4.253410 8.789319 2.467756 9.986872 10.511644 11.564560 11.219891 12.052311 11.716842 13.284508 7.474385 12.981236 13.708917 7.340463 6.431405 4.874677 6.168728 5.066904 1.541609 3.741468 0.000000 10.708506 3.371629 8.661547 2.497675 9.622517 10.233149 11.513130 10.930505 11.927346 11.346829 13.219534 7.309073 12.699403 13.567342 6.819291 6.615422 4.582128 5.529102 5.281766 1.547997 3.273270 2.565906 0.000000 2.511564 6.936582 2.111034 7.503600 1.109134 2.195084 3.379468 2.203639 3.268870 2.956267 4.522646 2.742184 4.297567 4.925318 2.770697 4.101893 5.121267 4.104296 5.094265 8.891542 6.497279 9.916674 9.270150 0.000000 2.039022 6.692770 2.672657 7.498828 2.233879 1.099479 2.235634 3.357586 3.361103 4.713102 4.723711 3.022823 5.760855 5.762477 2.965301 4.218413 5.086944 4.123336 5.094777 8.840718 6.390837 9.773038 9.593802 2.763405 0.000000 3.401511 8.735464 3.360458 9.114289 3.018535 2.205964 1.107538 3.037599 2.176912 4.319684 3.110620 4.327764 4.849954 4.363590 4.942701 5.193599 6.823513 6.166904 6.369830 10.519736 8.218660 11.211924 11.402859 4.037737 2.447084 0.000000 2.589850 9.472951 4.356879 10.186521 3.414766 2.205191 1.104274 3.293860 2.217433 4.558023 2.975370 5.330548 4.964230 4.324264 5.590369 6.458680 7.781691 6.856295 7.576785 11.562754 9.138257 12.414982 12.326390 4.141840 2.780220 1.779704 0.000000 4.493042 7.166206 1.020135 6.933717 2.138820 3.192204 3.517442 2.531104 3.293720 3.130946 4.332927 2.084038 4.202672 4.701078 3.377877 2.610820 4.822335 4.538512 4.008774 8.413453 6.311809 9.032908 9.112809 2.921739 3.387183 3.379682 4.619409 0.000000 4.871037 9.076730 3.346342 9.030640 2.925002 4.327355 4.599835 2.183067 3.457833 1.096062 3.950047 4.401934 2.186420 3.452235 5.112324 5.232074 6.947040 6.343144 6.441817 10.455624 8.357182 11.251735 10.743684 2.924831 5.147159 5.142309 5.446942 3.271786 0.000000 4.896657 11.570306 5.396066 11.848665 4.608376 4.331128 2.949761 3.451270 2.184304 3.950017 1.096040 6.723314 3.454114 2.184094 7.426378 7.635488 9.526710 8.799360 8.976254 13.306443 10.998847 14.000188 14.031728 5.414896 5.171775 3.255998 2.939855 5.156497 5.046066 0.000000 0.992568 8.638413 4.109027 9.610404 2.695656 2.023256 2.647736 2.962285 2.943108 3.986033 3.953443 4.892869 4.776410 4.759745 4.697120 6.289937 7.155397 5.955592 7.270156 10.942708 8.447104 12.025183 11.401314 2.639027 2.873057 3.700783 2.639340 4.759331 4.503751 4.460313 0.000000 6.323698 11.506640 5.341746 11.365851 4.809447 5.816877 5.427550 3.428838 3.919700 2.180755 3.450349 6.601149 1.095539 2.178754 7.441011 7.328816 9.300225 8.736147 8.643300 12.811469 10.747315 13.495926 13.162741 5.084657 6.784499 5.925806 6.047557 4.968260 2.518945 4.352913 5.710407 0.000000 6.327384 12.562079 6.113007 12.579955 5.418919 5.812704 4.820039 3.907005 3.430614 3.445959 2.179140 7.504413 2.177320 1.095921 8.346957 8.305815 10.366948 9.729587 9.695832 14.057277 11.863835 14.712118 14.612597 6.007310 6.788299 5.216844 5.108207 5.702887 4.352729 2.511880 5.687358 2.500916 0.000000 3.113253 4.892248 2.735000 5.860693 2.658222 2.880450 4.393104 4.164351 4.933490 5.086158 6.323590 2.197161 6.441983 6.962310 1.094390 3.453641 3.448302 2.162768 3.918246 7.154353 4.662978 8.303405 7.607070 2.236551 2.534758 4.746457 5.046612 3.746622 4.975871 7.057666 3.808313 7.249857 8.055648 0.000000 6.256746 5.849828 2.670242 5.011938 4.138778 5.009607 5.572569 4.891765 5.644012 5.344060 6.677733 2.187520 6.421802 7.012975 3.449574 1.097464 3.452564 3.909885 2.170047 6.455193 4.751239 6.848018 7.294501 4.600812 4.729444 5.187432 6.626706 2.398256 5.173379 7.425815 6.744429 7.022582 7.958858 4.366371 0.000000 5.430871 2.494813 4.642035 4.007048 5.047655 5.240302 6.695522 6.551963 7.347428 7.356846 8.743911 3.453821 8.752175 9.361936 2.177218 3.907358 2.156594 1.095222 3.417059 5.049518 2.650371 6.381840 5.432818 4.622108 4.590595 6.836549 7.317894 5.510652 7.061194 9.458531 6.200130 9.478367 10.457732 2.499232 5.004614 0.000000 7.645963 4.088016 4.589074 2.685336 5.939503 6.622087 7.488770 7.014059 7.813193 7.520810 8.974232 3.440817 8.719004 9.375416 3.920310 2.149503 2.197218 3.439788 1.097212 4.058330 2.845914 4.389437 5.043177 6.107267 6.052786 7.116348 8.448320 4.686813 7.191587 9.703996 8.300840 9.291207 10.358850 5.014247 2.465206 4.336280 0.000000 10.134912 2.486437 8.297598 2.074758 9.280205 9.598111 10.802823 10.669332 11.457435 11.324875 12.788319 6.908193 12.670637 13.342392 6.384173 6.212374 4.058145 5.040499 4.826782 1.105496 2.603622 2.181796 2.162023 9.094290 8.784807 10.563990 11.534666 8.768102 10.910840 13.474962 10.949909 13.284701 14.399972 7.183054 6.926299 4.927092 4.590387 0.000000 8.965125 3.228468 6.270365 1.021008 7.477638 8.162536 9.225802 8.665776 9.577846 9.106456 10.796110 4.980051 10.379754 11.153645 4.980404 3.945970 2.620254 3.991082 2.609011 2.154342 2.093011 2.628291 3.025374 7.399415 7.549007 8.959153 10.137732 6.524484 8.623949 11.572015 9.646208 10.885522 12.162598 6.001323 4.439819 4.492858 2.074344 2.962550 0.000000 12.231202 4.907080 9.860922 3.428338 11.031217 11.522701 12.601271 12.288086 13.120157 12.790081 14.365270 8.530878 14.065111 14.799459 8.322564 7.521019 5.859884 7.094700 6.146367 2.184804 4.612433 1.104253 2.802817 10.928321 10.760010 12.252749 13.428545 10.126426 12.309709 15.075706 13.002673 14.574853 15.807217 9.249760 7.951669 7.198675 5.491695 2.538035 3.692885 0.000000 11.475069 4.866719 8.733581 2.763214 9.985887 10.659036 11.671554 11.128093 12.026201 11.502559 13.204135 7.478624 12.729059 13.522904 7.495597 6.344018 5.080251 6.426800 5.053208 2.199730 4.147518 1.108298 2.842727 9.919576 10.004707 11.324514 12.582452 8.890123 10.979050 13.962713 12.171788 13.167718 14.498075 8.500203 6.640692 6.760813 4.267738 3.109962 2.529670 1.783204 0.000000 11.103919 4.444437 8.599032 2.721541 9.839784 10.264817 11.222493 11.055385 11.781731 11.631225 12.995957 7.319035 12.859634 13.491512 7.279605 6.219900 4.855990 6.179833 4.902680 2.196373 3.871101 1.104651 3.528306 9.884868 9.474450 10.778499 12.054970 8.790525 11.258441 13.648466 11.893641 13.426310 14.480320 8.266095 6.564557 6.475067 4.149346 2.523355 2.824527 1.790426 1.795880 0.000000 10.078311 2.850969 8.331811 2.729913 9.158589 9.733865 11.091489 10.507405 11.520988 10.945632 12.840143 6.985406 12.327954 13.202478 6.316596 6.496338 4.300886 5.003904 5.231307 2.184716 3.024434 3.515447 1.103034 8.710045 9.118290 11.073734 11.859886 8.885878 10.336014 13.661487 10.758671 12.807658 14.264546 6.993558 7.294485 4.742181 5.223616 2.484404 3.396815 3.811082 3.844999 4.359354 0.000000 11.696470 4.136951 9.743549 3.454424 10.692355 11.255765 12.545197 12.017601 12.999011 12.447389 14.300936 8.381635 13.802932 14.665936 7.851788 7.683448 5.610780 6.527963 6.329640 2.196133 4.228839 2.830350 1.105847 10.330267 10.583783 12.423061 13.334969 10.199859 11.842357 15.100866 12.407609 14.265806 15.713440 8.609738 8.350592 6.344485 6.042026 2.511170 4.001633 2.616173 3.212945 3.833316 1.790804 0.000000 10.922245 4.097265 8.617410 2.798260 9.625657 10.391616 11.636021 10.843425 11.914181 11.129447 13.154304 7.323962 12.448919 13.392153 6.983235 6.552639 4.803927 5.807437 5.290481 2.200985 3.725462 2.829054 1.106538 9.266693 9.839811 11.537107 12.509096 8.991075 10.456145 14.013296 11.550511 12.831240 14.411428 7.812268 7.131269 5.852739 4.972350 3.092791 2.962356 3.157188 2.656421 3.850591 1.796807 1.792698 0.000000 C19H22N2O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 288.2154999999998 AuxInfo=1/0/N:22,23,14,13,11,10,18,19,15,16,7,20,17,9,12,8,6,5,21,4,3,1,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,13.3,14.3,15.3,16.3,19.3,23.1/rA:45OO1NNCCCC3C3C3C3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s1s5;s6;s5;s7s8;s8;s9;s3;s10;s11s13;s12;s12;;s15s17;s16s17;s4;s2s4s17;s20;s20;s5;s6;s7;s7;s3;s10;s11;s1;s13;s14;s15;s16;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7827975 0.0821908 0.0783532 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= 16653 NPrTT= 84804 LenC2= 12970 LenP2D= 40236. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 274 RedAO= T EigKep= 5.45D-04 NBF= 274 NBsUse= 274 1.00D-06 EigRej= -1.00D+00 NBFU= 274 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 259 259 259 259 259 MxSgAt= 45 MxSgA2= 45. 1 Closed 1 0 1 -995.461705399876 -995.429472597636 0.032232802239 -995.689233632233 -0.259761034597 -992.707692720931 2.981540911302 -995.437771692095 -2.730078971164 -995.853679691996 -0.415907999902 -995.883430724346 -0.029751032350 -995.890506900962 -0.007076176616 -995.891830478250 -0.001323577289 -995.891898039348 -0.000067561097 -995.891902216268 -0.000004176921 -995.892105869788 -0.000203653520 -995.892112007460 -0.000006137672 -995.892110939429 0.000001068031 -995.892112169496 -0.000001230067 -995.892112222628 -0.000000053133 -995.892112223951 -0.000000001323 -995.892112224131 -0.000000000180 -995.892112224168 -0.000000000037 -995.892112224188 -0.000000000020 -995.892112224 20 9.908565114067e+02 -5.839165041893e+03 2.092230376646e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 247612 IEndB= 247612 NGot= 402653184 MDV= 402497563 LenX= 402497563 LenY= 402422046 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 45. Will process 46 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 402652456 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 650000000 NMat= 138 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 138 NMatS0= 138 NMatT0= 0 NMatD0= 138 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 138 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 135 vectors produced by pass 0 Test12= 1.59D-14 1.00D-09 XBig12= 6.89D+02 1.47D+01. AX will form 135 AO Fock derivatives at one time. 135 vectors produced by pass 1 Test12= 1.59D-14 1.00D-09 XBig12= 1.56D+02 2.18D+00. 135 vectors produced by pass 2 Test12= 1.59D-14 1.00D-09 XBig12= 4.57D-01 5.69D-02. 135 vectors produced by pass 3 Test12= 1.59D-14 1.00D-09 XBig12= 2.16D-04 9.99D-04. 85 vectors produced by pass 4 Test12= 1.59D-14 1.00D-09 XBig12= 3.69D-08 1.65D-05. 6 vectors produced by pass 5 Test12= 1.59D-14 1.00D-09 XBig12= 3.57D-12 1.24D-07. 3 vectors produced by pass 6 Test12= 1.59D-14 1.00D-09 XBig12= 2.88D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 634 with 138 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 241.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 372.911 16.449 195.259 6.012 0.152 156.370 568.856 46.963 399.794 22.536 12.036 284.022 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5774S 2018-02-13T15:47:19.000+01:00 -18.76546 -18.70963 -14.02196 -14.00800 -9.98177 -9.95843 -9.95275 -9.95250 -9.93181 -9.92808 -9.92517 -9.92283 -9.92237 -9.92101 -9.92063 -9.91328 -9.91055 -9.90429 -9.90178 -9.89830 -9.89711 -9.88808 -9.87479 -0.93537 -0.92223 -0.86760 -0.82689 -0.80354 -0.76788 -0.74058 -0.70562 -0.69793 -0.67595 -0.66909 -0.65709 -0.63516 -0.61519 -0.57706 -0.56723 -0.56013 -0.53984 -0.53143 -0.53007 -0.51799 -0.48678 -0.47566 -0.45933 -0.45812 -0.44192 -0.41974 -0.41746 -0.41596 -0.40061 -0.39352 -0.39260 -0.38875 -0.38364 -0.37510 -0.37088 -0.36949 -0.35900 -0.34828 -0.34438 -0.34147 -0.33772 -0.33150 -0.32646 -0.31956 -0.31915 -0.30963 -0.30762 -0.29889 -0.29663 -0.28832 -0.28393 -0.26076 -0.24150 -0.23529 -0.22582 -0.22517 -0.19982 -0.18334 -0.17231 -0.05889 -0.05275 -0.04707 -0.03526 0.03139 0.04071 0.06059 0.06248 0.07350 0.07757 0.09098 0.09503 0.10080 0.10795 0.11239 0.11702 0.12004 0.12236 0.12405 0.12562 0.13215 0.14146 0.14673 0.14821 0.15654 0.15721 0.16236 0.16921 0.17063 0.17888 0.18354 0.18424 0.18877 0.19304 0.19817 0.19925 0.20675 0.21603 0.21818 0.22187 0.22820 0.23717 0.23907 0.25410 0.26102 0.26889 0.27181 0.27525 0.27895 0.28654 0.28902 0.29164 0.29295 0.29794 0.30350 0.30886 0.31588 0.32056 0.32747 0.33507 0.33778 0.33874 0.34575 0.35050 0.35195 0.35633 0.36116 0.36530 0.37551 0.38168 0.38546 0.38819 0.39105 0.39509 0.39558 0.40417 0.40993 0.41174 0.41533 0.42254 0.42459 0.43175 0.43741 0.44252 0.45054 0.45396 0.45818 0.47040 0.47279 0.48871 0.50202 0.50701 0.51867 0.53238 0.53907 0.54906 0.55808 0.55989 0.57226 0.59920 0.60462 0.61008 0.61944 0.62547 0.63569 0.64597 0.64989 0.66333 0.67169 0.68223 0.68858 0.71855 0.72943 0.74302 0.75877 0.76804 0.80082 0.81626 0.82170 0.85579 0.85812 0.86941 0.87995 0.89181 0.90814 0.91940 0.92211 0.93019 0.93349 0.93838 0.96117 0.96695 0.97567 0.98071 0.98772 1.00705 1.01351 1.03636 1.04395 1.05147 1.06861 1.07885 1.09639 1.10605 1.11386 1.12110 1.12964 1.13161 1.13813 1.15350 1.17315 1.18248 1.20045 1.20423 1.22645 1.26744 1.28375 1.28581 1.30491 1.33902 1.38598 1.41528 1.45583 1.47299 1.50185 1.56671 1.72814 1.73117 22.28811 22.32710 22.51111 22.51658 22.52339 22.54727 22.56577 22.57972 22.59891 22.63598 22.64040 22.64345 22.65554 22.67434 22.68134 22.69171 22.73560 22.78054 22.79846 31.52229 31.54769 41.50984 41.59106 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 O O 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 H -0.424047 -0.298666 -0.441223 -0.403820 -0.261638 -0.141798 -0.622573 0.213593 0.266071 -0.423384 -0.417881 0.466414 -0.231261 -0.221646 -0.371853 -0.462962 0.278962 -0.389758 -0.332911 -0.015389 0.160542 -0.713046 -0.673581 0.274439 0.270865 0.240917 0.255954 0.303452 0.257723 0.247123 0.338834 0.231611 0.230763 0.267834 0.216705 0.272082 0.206390 0.244809 0.290537 0.222165 0.197926 0.232377 0.259005 0.206532 0.193812 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N N C C C C C C C C C C C C C C C C C C C -0.085213 -0.298666 -0.137771 -0.113283 0.012801 0.129067 -0.125702 0.213593 0.266071 -0.165661 -0.170758 0.466414 0.000350 0.009117 -0.104020 -0.246256 0.278962 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