Gaussian 09 GINC-KIMIK2021 CBGUSER 000218507 EM64L-G09RevD.01 29-Nov-2017 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 286.22279999999984 0 1 AuxInfo=1/0/N:12,15,23,20,22,19,18,16,21,9,14,8,17,10,6,13,11,7,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2/rA:44ONNN2C3C3CCCC3C3CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2;s6s8;s6;s3s10;s8;s4s7;s10;s3;s11;s1s14;s16s17;s13;s19;s4;s20s21;s1;s7;s8;s9;s9;s2;s12;s12;s12;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32668.inp" -scrdir="/scratch/" chk=000218507.chk nprocshared=4 mem=7GB #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 000218507 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 15 16 16 17 18 19 19 20 20 21 21 22 23 23 23 17 23 7 8 28 5 11 15 13 21 6 7 9 10 13 24 9 12 25 26 27 11 14 16 29 30 31 19 17 32 33 34 35 18 36 18 37 20 38 22 39 22 40 41 42 43 44 1.3842 1.4459 1.4995 1.5018 1.0274 1.397 1.4081 1.4658 1.3644 1.3577 1.4031 1.5057 1.4825 1.4287 1.5303 1.1298 1.5505 1.5312 1.1224 1.1081 1.1094 1.4399 1.4133 1.4145 1.0952 1.0955 1.098 1.4084 1.3815 1.0816 1.1023 1.1082 1.105 1.3753 1.0866 1.4336 1.0877 1.3961 1.0917 1.3979 1.09 1.403 1.0956 1.086 1.0938 1.0937 1.0972 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 7 7 8 5 5 11 13 3 3 6 5 5 9 2 2 2 5 5 13 2 2 2 9 9 12 6 6 6 8 8 26 6 6 11 3 3 10 8 8 8 29 29 30 4 4 7 10 10 17 3 3 3 33 33 34 11 11 18 1 1 14 16 16 17 13 13 20 19 19 22 4 4 22 20 20 21 1 1 1 42 42 43 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 8 28 28 11 15 15 21 6 7 7 9 10 10 5 13 24 13 24 24 9 12 25 12 25 25 8 26 27 26 27 27 11 14 14 10 16 16 29 30 31 30 31 31 7 19 19 17 32 32 33 34 35 34 35 35 18 36 36 14 18 18 17 37 37 20 38 38 22 39 39 22 40 40 21 41 41 42 43 44 43 44 44 117.5167 113.617 108.7683 109.6344 108.3489 127.0625 124.3927 118.6948 109.2198 127.1574 123.5028 123.6586 107.814 128.4659 110.23 110.1868 107.0257 113.2587 109.4993 106.3837 113.0112 108.1118 107.1724 110.9555 108.0872 109.3935 110.3692 110.6051 109.4957 109.7211 110.9607 105.5935 106.7932 133.4703 119.7359 107.7705 130.5745 121.6483 110.9874 112.4431 110.9478 107.5419 107.6916 107.0014 115.3584 121.4532 123.1121 117.0851 119.5386 123.3762 110.6823 110.7115 111.054 109.163 108.6352 106.4741 118.0697 120.5111 121.4187 125.748 110.7408 123.5112 119.9488 122.0246 118.0266 119.1271 120.3685 120.496 119.6677 120.0753 120.2567 122.8379 115.8196 121.3423 118.1775 121.0792 120.7424 110.3229 110.3142 101.9314 111.7893 111.0323 111.0402 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 23 23 17 17 17 8 8 8 28 28 28 7 7 7 28 28 28 11 11 15 15 5 5 15 15 5 5 5 11 11 11 21 21 13 13 3 3 7 7 3 3 3 6 6 6 5 5 5 10 10 10 5 5 9 9 2 2 5 5 24 24 2 2 2 12 12 12 25 25 25 2 2 2 9 9 9 25 25 25 6 6 14 14 6 6 11 11 3 3 10 10 4 4 7 7 10 10 32 32 11 11 36 36 1 1 14 14 13 13 38 38 19 19 39 39 4 4 40 40 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 21 17 17 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 11 11 11 11 15 15 15 15 15 15 13 13 21 21 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 22 14 18 42 43 44 5 13 24 5 13 24 9 12 25 9 12 25 6 7 6 7 10 16 10 16 33 34 35 33 34 35 7 19 22 40 9 10 9 10 2 13 24 2 13 24 8 26 27 8 26 27 11 14 11 14 4 19 4 19 4 19 6 26 27 6 26 27 6 26 27 29 30 31 29 30 31 29 30 31 3 16 3 16 17 32 17 32 18 36 18 36 20 38 20 38 1 18 1 18 17 37 17 37 16 37 16 37 22 39 22 39 21 41 21 41 20 41 20 41 0.5098 -179.5208 61.7696 -62.2305 179.7669 -44.914 80.81 -163.9196 77.4915 -156.7845 -41.5141 60.6415 -176.1472 -58.3243 -61.2844 61.9269 179.7498 2.4176 178.515 177.4746 -6.4281 -2.078 178.8704 -177.2983 3.6501 143.8632 -94.9487 23.1122 -41.8247 79.3634 -162.5758 -179.1094 -2.1908 0.6317 -179.527 175.571 -1.7903 -0.6992 -178.0605 -159.6712 76.3631 -42.1852 15.9084 -108.0573 133.3945 13.1902 134.801 -109.2381 -170.0188 -48.4081 67.5529 0.4851 -179.8244 -176.7097 2.9808 -179.6016 3.5367 -55.6123 127.5261 64.7235 -112.1381 -41.6937 -163.8266 79.8705 -163.3161 74.5511 -41.7518 76.7411 -45.3918 -161.6947 173.5043 -65.9832 53.8098 -62.0461 58.4664 178.2594 57.1151 177.6276 -62.5794 0.9734 -179.8729 -178.768 0.3858 -179.9567 0.1742 -0.2979 179.833 178.7173 -1.5187 -0.2217 179.5422 2.245 -176.7127 178.9203 -0.0374 -179.9633 0.0711 -0.0997 179.9347 -0.0115 179.8728 -179.7732 0.1111 -179.8816 0.2295 0.0886 -179.8004 -0.7045 179.5064 178.2519 -1.5372 -0.7725 179.5638 179.0162 -0.6475 0.8454 -179.4897 -178.9872 0.6776 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 259 264 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 14189 LenP2D= 44838. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.30D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 259 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00035 0.00227 0.00317 0.00531 0.00609 0.00855 0.01084 0.01244 0.01291 0.01641 0.01701 0.01769 0.01868 0.01900 0.01901 0.01976 0.02037 0.02048 0.02087 0.02105 0.02123 0.02136 0.02159 0.02180 0.02213 0.02235 0.02523 0.02797 0.02967 0.03546 0.03859 0.04663 0.05520 0.05538 0.05569 0.05774 0.06250 0.06474 0.06691 0.07279 0.07402 0.09023 0.09148 0.09920 0.10328 0.10567 0.14524 0.15180 0.15703 0.15909 0.15996 0.15999 0.16000 0.16000 0.16000 0.16001 0.16002 0.16007 0.16028 0.16037 0.16090 0.16125 0.16479 0.16683 0.19225 0.19833 0.21987 0.22266 0.22472 0.22873 0.23543 0.24103 0.24304 0.24623 0.24791 0.24988 0.25433 0.26929 0.28330 0.28591 0.29369 0.29987 0.30342 0.31119 0.31561 0.31776 0.32680 0.32803 0.32829 0.33018 0.33416 0.33525 0.33933 0.34011 0.34053 0.34174 0.34215 0.34281 0.34382 0.34446 0.34722 0.34809 0.35038 0.35226 0.35273 0.35769 0.36278 0.37658 0.38577 0.39340 0.40123 0.41075 0.41317 0.41388 0.42907 0.43261 0.43840 0.44315 0.45092 0.45720 0.46850 0.47523 0.48909 0.49593 0.51229 0.53201 RFO step: Lambda=-2.58101444D-08. 1 2 0.00066201 0.00000030 0.00000024 0.00000020 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 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 2.67246 2.75855 2.81891 2.82736 1.94820 2.65657 2.65321 2.76365 2.58577 2.57820 2.64661 2.87080 2.85097 2.73029 2.92220 2.10162 2.94788 2.90524 2.09434 2.09632 2.10247 2.71836 2.68857 2.67059 2.08859 2.09349 2.08592 2.67819 2.66441 2.06761 2.09023 2.08719 2.07788 2.65582 2.06951 2.69949 2.06763 2.66717 2.06657 2.67222 2.07043 2.66983 2.07214 2.06852 2.09522 2.09528 2.07964 2.04132 1.98768 1.92832 1.92849 1.88634 2.23042 2.16564 2.06066 1.91560 2.21300 2.15164 2.15020 1.87001 2.26134 1.92217 1.91920 1.85786 1.99233 1.91067 1.85575 1.97018 1.90598 1.84801 1.95232 1.88104 1.90223 1.92986 1.94208 1.92761 1.90050 1.90927 1.85268 1.86444 2.32811 2.09063 1.88814 2.27184 2.12319 1.93225 1.93407 1.93530 1.87780 1.89679 1.88587 2.04352 2.13327 2.10580 2.06169 2.09669 2.12480 1.91897 1.94018 1.91883 1.91284 1.90289 1.86921 2.06013 2.12653 2.09651 2.17108 1.99038 2.12172 2.10898 2.11615 2.05806 2.07791 2.06369 2.14159 2.07821 2.10066 2.10432 2.15443 2.02159 2.10716 2.06178 2.12152 2.09989 1.94578 1.94570 1.83932 1.90558 1.91318 1.91320 0.00176 -3.13782 1.06586 -1.06867 3.14020 -0.82206 1.38823 -2.89173 1.36035 -2.71254 -0.70932 1.06844 -3.03138 -0.98556 -1.11388 1.06948 3.11530 0.02177 3.08249 3.12174 -0.10072 -0.01956 3.12726 -3.12145 0.02537 2.32926 -1.83258 0.23413 -0.86010 1.26124 -2.95523 -3.11604 -0.01137 -0.00119 -3.14095 3.07027 -0.01510 0.00613 -3.07923 -2.75295 1.36158 -0.71596 0.29758 -1.87108 2.33456 0.18688 2.30130 -1.92892 -3.02443 -0.91001 1.14296 0.00285 3.14111 -3.07770 0.06056 -2.78925 0.38865 -0.61901 2.55889 1.48937 -1.61592 -0.69489 -2.83377 1.43174 -2.85287 1.29143 -0.72625 1.33961 -0.79928 -2.81695 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-0.00154 -0.00156 0.00037 0.00031 0.00030 0.00001 0.00014 -0.00018 0.00009 0.00099 0.00005 0.00056 -0.00039 -0.00121 -0.00128 -0.00128 -0.00071 -0.00078 -0.00078 -0.00005 -0.00009 -0.00002 0.00113 0.00109 0.00116 0.00008 -0.00012 -0.00095 -0.00115 0.00018 0.00006 0.00025 0.00012 0.00031 0.00018 -0.00026 -0.00012 -0.00017 -0.00027 -0.00013 -0.00017 -0.00025 -0.00011 -0.00015 -0.00015 -0.00015 -0.00014 -0.00022 -0.00022 -0.00021 -0.00028 -0.00028 -0.00028 -0.00018 -0.00026 -0.00001 -0.00010 0.00024 0.00017 0.00003 -0.00005 -0.00001 0.00002 0.00009 0.00012 -0.00009 -0.00015 0.00005 -0.00001 -0.00001 0.00004 0.00007 0.00012 -0.00002 -0.00003 -0.00005 -0.00006 0.00000 0.00001 -0.00005 -0.00003 0.00007 0.00003 0.00013 0.00009 -0.00011 -0.00008 -0.00006 -0.00004 0.00016 0.00014 -0.00011 -0.00014 2.67243 2.75854 2.81885 2.82716 1.94818 2.65658 2.65317 2.76364 2.58565 2.57827 2.64667 2.87081 2.85096 2.73025 2.92230 2.10161 2.94797 2.90523 2.09434 2.09632 2.10246 2.71833 2.68864 2.67063 2.08860 2.09352 2.08594 2.67828 2.66440 2.06763 2.09025 2.08718 2.07787 2.65578 2.06953 2.69956 2.06764 2.66714 2.06655 2.67230 2.07044 2.66978 2.07213 2.06854 2.09525 2.09530 2.07964 2.04135 1.98781 1.92844 1.92861 1.88637 2.23041 2.16568 2.06070 1.91555 2.21309 2.15162 2.15026 1.87001 2.26133 1.92214 1.91918 1.85781 1.99248 1.91069 1.85567 1.97009 1.90603 1.84809 1.95232 1.88098 1.90224 1.92973 1.94199 1.92777 1.90059 1.90923 1.85270 1.86446 2.32815 2.09057 1.88814 2.27181 2.12323 1.93224 1.93405 1.93533 1.87781 1.89677 1.88587 2.04364 2.13327 2.10568 2.06174 2.09665 2.12479 1.91901 1.94018 1.91881 1.91278 1.90294 1.86921 2.06015 2.12643 2.09659 2.17111 1.99037 2.12170 2.10896 2.11623 2.05799 2.07789 2.06373 2.14156 2.07822 2.10068 2.10428 2.15441 2.02155 2.10723 2.06177 2.12149 2.09992 1.94580 1.94571 1.83935 1.90557 1.91316 1.91318 0.00168 -3.13795 1.06591 -1.06863 3.14024 -0.82180 1.38866 -2.89145 1.36096 -2.71177 -0.70868 1.06866 -3.03118 -0.98527 -1.11401 1.06933 3.11524 0.02161 3.08278 3.12320 -0.09881 -0.01935 3.12756 -3.12278 0.02413 2.32777 -1.83413 0.23257 -0.85973 1.26155 -2.95493 -3.11603 -0.01123 -0.00136 -3.14086 3.07126 -0.01505 0.00669 -3.07962 -2.75416 1.36030 -0.71725 0.29687 -1.87186 2.33378 0.18683 2.30121 -1.92894 -3.02330 -0.90892 1.14411 0.00293 3.14100 -3.07865 0.05941 -2.78907 0.38870 -0.61876 2.55902 1.48967 -1.61574 -0.69515 -2.83390 1.43157 -2.85314 1.29130 -0.72642 1.33936 -0.79939 -2.81710 -3.13715 -1.05501 1.03925 -0.94351 1.13863 -3.05029 1.13465 -3.06639 -0.97214 0.01013 -3.13624 -3.12851 0.00831 3.14064 0.00225 -0.00485 3.13995 3.12969 -0.01822 -0.00597 3.12931 0.01397 -3.12944 3.11749 -0.02593 -3.14004 -0.00055 -0.00170 3.13778 0.00044 3.13886 -3.13495 0.00347 -3.14066 0.00401 0.00284 -3.13568 -0.00399 3.13736 3.13950 -0.00233 -0.00764 3.13744 3.13419 -0.00391 0.01077 -3.13427 -3.13301 0.00514 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000039 0.000007 0.003184 0.000662 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -7.170443e-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 2 2 3 3 3 4 4 5 5 6 6 7 7 8 8 8 9 9 10 10 11 12 12 12 13 14 14 15 15 15 16 16 17 18 19 19 20 20 21 21 22 23 23 23 17 23 7 8 28 5 11 15 13 21 6 7 9 10 13 24 9 12 25 26 27 11 14 16 29 30 31 19 17 32 33 34 35 18 36 18 37 20 38 22 39 22 40 41 42 43 44 1.4142 1.4598 1.4917 1.4962 1.0309 1.4058 1.404 1.4625 1.3683 1.3643 1.4005 1.5192 1.5087 1.4448 1.5464 1.1121 1.5599 1.5374 1.1083 1.1093 1.1126 1.4385 1.4227 1.4132 1.1052 1.1078 1.1038 1.4172 1.4099 1.0941 1.1061 1.1045 1.0996 1.4054 1.0951 1.4285 1.0941 1.4114 1.0936 1.4141 1.0956 1.4128 1.0965 1.0946 1.1087 1.1088 1.1005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 7 7 8 5 5 11 13 3 3 6 5 5 9 2 2 2 5 5 13 2 2 2 9 9 12 6 6 6 8 8 26 6 6 11 3 3 10 8 8 8 29 29 30 4 4 7 10 10 17 3 3 3 33 33 34 11 11 18 1 1 14 16 16 17 13 13 20 19 19 22 4 4 22 20 20 21 1 1 1 42 42 43 1 2 2 2 3 3 3 4 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 23 23 23 23 8 28 28 11 15 15 21 6 7 7 9 10 10 5 13 24 13 24 24 9 12 25 12 25 25 8 26 27 26 27 27 11 14 14 10 16 16 29 30 31 30 31 31 7 19 19 17 32 32 33 34 35 34 35 35 18 36 36 14 18 18 17 37 37 20 38 38 22 39 39 22 40 40 21 41 41 42 43 44 43 44 44 116.9588 113.8854 110.4846 110.4944 108.0793 127.7939 124.0819 118.0673 109.7556 126.7954 123.28 123.1974 107.1435 129.5651 110.1321 109.962 106.4477 114.1519 109.4735 106.3268 112.8831 109.2044 105.8832 111.8596 107.7757 108.9896 110.573 111.2728 110.4437 108.8907 109.3933 106.1509 106.8247 133.3909 119.7842 108.1824 130.1669 121.65 110.7098 110.814 110.8847 107.5897 108.6779 108.0522 117.0852 122.2273 120.6533 118.1263 120.1312 121.7422 109.9486 111.164 109.9407 109.5977 109.0278 107.0981 118.0369 121.8411 120.121 124.3939 114.0404 121.5656 120.8355 121.2463 117.918 119.0554 118.2406 122.704 119.0728 120.3588 120.5684 123.4398 115.8288 120.7313 118.1311 121.554 120.3146 111.4849 111.4803 105.3855 109.182 109.6174 109.6182 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 23 23 17 17 17 8 8 8 28 28 28 7 7 7 28 28 28 11 11 15 15 5 5 15 15 5 5 5 11 11 11 21 21 13 13 3 3 7 7 3 3 3 6 6 6 5 5 5 10 10 10 5 5 9 9 2 2 5 5 24 24 2 2 2 12 12 12 25 25 25 2 2 2 9 9 9 25 25 25 6 6 14 14 6 6 11 11 3 3 10 10 4 4 7 7 10 10 32 32 11 11 36 36 1 1 14 14 13 13 38 38 19 19 39 39 4 4 40 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 19 19 19 19 20 20 20 20 21 21 21 17 17 23 23 23 7 7 7 7 7 7 8 8 8 8 8 8 5 5 5 5 11 11 11 11 15 15 15 15 15 15 13 13 21 21 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 10 10 10 10 13 13 13 13 13 13 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 12 12 12 11 11 11 11 14 14 14 14 16 16 16 16 19 19 19 19 17 17 17 17 18 18 18 18 18 18 18 18 20 20 20 20 22 22 22 22 22 22 22 14 18 42 43 44 5 13 24 5 13 24 9 12 25 9 12 25 6 7 6 7 10 16 10 16 33 34 35 33 34 35 7 19 22 40 9 10 9 10 2 13 24 2 13 24 8 26 27 8 26 27 11 14 11 14 4 19 4 19 4 19 6 26 27 6 26 27 6 26 27 29 30 31 29 30 31 29 30 31 3 16 3 16 17 32 17 32 18 36 18 36 20 38 20 38 1 18 1 18 17 37 17 37 16 37 16 37 22 39 22 39 21 41 21 41 20 41 20 0.1007 -179.7837 61.0694 -61.2305 179.9202 -47.1007 79.5397 -165.684 77.9423 -155.4174 -40.6411 61.2169 -173.6855 -56.4686 -63.8208 61.2768 178.4937 1.2471 176.6135 178.8627 -5.7709 -1.1205 179.1788 -178.8456 1.4536 133.4568 -104.9993 13.4147 -49.2801 72.2637 -169.3223 -178.5359 -0.6514 -0.0679 -179.9633 175.9134 -0.865 0.3514 -176.4271 -157.7323 78.0127 -41.0216 17.0498 -107.2051 133.7605 10.7074 131.8545 -110.5191 -173.287 -52.1398 65.4865 0.1636 179.9726 -176.3392 3.4698 -159.8124 22.2679 -35.4665 146.6138 85.3344 -92.5853 -39.8141 -162.3633 82.0326 -163.4576 73.9932 -41.6108 76.754 -45.7952 -161.3993 -179.7368 -60.439 59.5529 -54.0464 65.2514 -174.7567 65.027 -175.6752 -55.6833 0.5904 -179.6783 -179.2497 0.4817 179.9315 0.1194 -0.2792 179.9088 179.3188 -1.0447 -0.3472 179.2893 0.8055 -179.2954 178.616 -1.4849 -179.9104 -0.0343 -0.1015 179.7746 0.0263 179.8453 -179.6167 0.2023 -179.9462 0.2289 0.1657 -179.6591 -0.233 179.7558 179.8726 -0.1386 -0.4318 179.7668 179.5794 -0.222 0.6079 -179.5882 -179.5017 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.22279999999984 AuxInfo=1/0/N:12,15,23,20,22,19,18,16,21,9,14,8,17,10,6,13,11,7,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2/rA:44ONNN2C3C3CCCC3C3CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2;s6s8;s6;s3s10;s8;s4s7;s10;s3;s11;s1s14;s16s17;s13;s19;s4;s20s21;s1;s7;s8;s9;s9;s2;s12;s12;s12;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.842352 0.000000 5.523164 3.792437 0.000000 8.301514 3.728179 3.209801 0.000000 5.958702 2.465203 1.396957 2.974368 0.000000 5.042953 2.831065 2.282668 4.161998 1.403076 0.000000 7.435137 1.499547 2.599905 2.447802 1.505689 2.562798 0.000000 7.243379 1.501808 4.213961 4.418262 2.830221 2.490396 2.511670 0.000000 5.750914 2.545622 3.703418 4.944076 2.544014 1.482468 3.055945 1.550547 0.000000 3.701700 4.225757 2.300758 4.914734 2.288265 1.428656 3.738376 3.878153 2.621772 0.000000 4.129237 4.665536 1.408069 4.422828 2.274333 2.302819 3.740767 4.714646 3.754689 1.439880 0.000000 8.207654 2.455574 5.670499 5.776866 4.291505 3.823272 3.826875 1.531225 2.539115 5.129954 6.104826 0.000000 8.244004 2.484776 3.347033 1.364398 2.535460 3.561614 1.530275 3.199704 3.998954 4.641212 4.521318 4.468851 0.000000 2.461540 5.398569 3.633511 6.252503 3.686011 2.610877 5.097009 4.795358 3.326368 1.413296 2.467663 5.833749 5.974089 0.000000 6.584986 4.609564 1.465847 2.971655 2.562903 3.706762 3.192760 5.324266 5.064768 3.716876 2.542269 6.775826 3.587772 4.972370 0.000000 3.604876 6.070674 2.564076 5.454204 3.663641 3.653462 5.090137 6.106425 5.050246 2.492279 1.414512 7.472692 5.773446 2.883182 3.159848 0.000000 1.384214 6.587713 4.142777 6.956530 4.599698 3.780283 6.088778 6.109423 4.678305 2.384133 2.756596 7.200445 6.905726 1.381543 5.247418 2.432113 0.000000 2.318754 6.895879 3.751988 6.637513 4.617180 4.212993 6.110719 6.687662 5.412920 2.817208 2.392318 7.937862 6.844177 2.480049 4.520326 1.375327 1.433558 0.000000 9.199632 2.827447 4.676895 2.418827 3.697300 4.432292 2.584610 3.278694 4.448731 5.639203 5.743815 4.211813 1.408434 6.871234 4.989646 7.027489 7.915080 8.005691 0.000000 10.092239 4.223395 5.615122 2.800868 4.830969 5.590068 3.847779 4.557194 5.672276 6.674381 6.667550 5.413659 2.418048 7.871049 5.720044 7.843031 8.831149 8.840405 1.396093 0.000000 9.254220 4.826466 4.431365 1.357676 4.259938 5.337553 3.709670 5.391700 6.026836 6.039101 5.537947 6.662009 2.341732 7.304317 4.050968 6.445389 7.954834 7.598471 2.751601 2.403089 0.000000 10.122795 5.070290 5.523847 2.424352 5.071208 5.986331 4.301700 5.490381 6.375978 6.857241 6.587383 6.550486 2.773663 8.072769 5.342269 7.593217 8.855385 8.663026 2.415631 1.397928 1.402991 0.000000 1.445940 8.097999 6.392875 9.021247 6.549533 5.407842 7.942237 7.282383 5.754251 4.272954 5.073832 8.024461 8.779000 2.863931 7.608815 4.840476 2.419958 3.665156 9.579283 10.508477 9.973925 10.697615 0.000000 7.985506 2.125371 2.837400 2.733989 2.163145 3.358010 1.129798 3.439734 3.948300 4.368606 4.117795 4.575036 2.143250 5.747790 3.026020 5.353953 6.623048 6.481460 3.222750 4.390165 3.999864 4.717471 8.592836 0.000000 7.485995 2.123791 4.390091 4.012657 3.078751 2.867379 2.722933 1.122375 2.178193 4.168028 4.919873 2.178467 2.847574 5.087708 5.411048 6.280252 6.354183 6.885739 2.663590 3.765331 4.774513 4.711077 7.549714 3.785359 0.000000 5.504819 3.475086 4.371439 5.513125 3.342103 2.140509 3.947964 2.188970 1.108084 2.900089 4.186858 2.906783 4.632082 3.230993 5.766089 5.355918 4.591183 5.510287 4.923921 6.001222 6.455106 6.702265 5.317638 4.930891 2.414425 0.000000 5.758410 2.983953 4.240782 5.820202 3.190814 2.127509 3.688081 2.205840 1.109416 2.994492 4.177456 2.670751 4.850621 3.463850 5.606403 5.384062 4.793721 5.626170 5.323663 6.614406 6.977763 7.361410 5.646262 4.375601 3.095387 1.766229 0.000000 7.859499 1.027382 4.012822 4.470809 2.805886 3.070624 2.072562 2.085148 2.768405 4.362475 4.813286 2.669355 3.337382 5.470285 4.835706 6.173135 6.636356 6.959167 3.790148 5.181674 5.652749 5.992493 8.099132 2.282331 2.984456 3.812471 2.818211 0.000000 8.155564 3.420118 6.272560 6.436248 4.930495 4.230886 4.664111 2.178386 2.809759 5.403265 6.527698 1.095192 5.176965 5.892561 7.469227 7.840429 7.272515 8.154307 4.825178 5.893749 7.232503 7.037419 7.806668 5.518805 2.502651 2.748117 2.958313 3.699913 0.000000 8.227477 2.779366 5.906050 6.400899 4.586881 4.065485 4.199700 2.196738 2.803277 5.288021 6.282232 1.095528 5.114144 5.917839 7.029350 7.612938 7.264271 8.030523 5.029664 6.306669 7.403279 7.406724 8.008102 4.763714 3.111365 3.319001 2.486580 2.565495 1.767168 0.000000 9.231987 2.660017 6.248462 5.829272 4.853325 4.640785 4.065982 2.180026 3.501239 6.015448 6.861255 1.098024 4.470909 6.826116 7.198014 8.260082 8.178367 8.832006 3.934048 5.042005 6.587228 6.297794 9.092159 4.715764 2.538951 3.891578 3.711153 2.959763 1.770874 1.763318 0.000000 2.793943 5.514369 4.462476 6.838047 4.225254 2.930986 5.492993 4.669704 3.139760 2.162060 3.446907 5.477960 6.381555 1.081597 5.870988 3.964727 2.173156 3.473563 7.108095 8.138178 7.869457 8.491696 2.615769 6.231846 4.996708 2.795858 3.137074 5.568932 5.371549 5.529722 6.527643 0.000000 6.491627 5.458406 2.122513 4.041158 3.381888 4.359369 4.121988 6.185355 5.766480 4.098648 2.766401 7.596282 4.661189 5.195184 1.102278 2.949308 5.231387 4.298254 6.067730 6.807228 5.058834 6.386959 7.632872 3.811436 6.375573 6.476867 6.166051 5.529920 8.296255 7.737899 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1.099567 4.191656 6.210416 5.565237 4.412009 5.214075 3.889433 5.005593 8.516431 2.332433 5.264094 6.048368 5.807799 4.446327 7.375551 6.798070 6.876815 6.571797 1.795986 1.772872 0.000000 4.556981 6.643241 2.900150 5.531572 4.216792 4.510752 5.514274 6.904747 5.992545 3.490373 2.197611 8.331659 6.133654 3.981997 2.941456 1.095139 3.456371 2.172373 7.546524 8.322655 6.518095 7.872405 5.865528 5.594610 7.040333 6.398305 6.372395 6.758595 8.742473 8.478977 9.053740 5.076120 2.568554 2.969788 4.024829 0.000000 2.537779 7.989845 4.713669 7.448169 5.682668 5.336499 7.173867 7.848977 6.558342 3.921813 3.423377 9.107000 7.917037 3.446315 5.273620 2.183474 2.168271 1.094142 9.265542 10.093186 8.425044 9.714631 3.994755 7.466832 8.044890 6.664144 6.745329 8.041673 9.257655 9.196900 10.010186 4.353251 4.975521 5.327241 6.344454 2.522550 0.000000 9.825483 2.427317 5.258728 3.405466 4.114420 4.761583 2.747850 3.059450 4.483111 6.126661 6.350197 3.600377 2.161292 7.359387 5.652697 7.705671 8.536400 8.689793 1.093580 2.203605 3.857849 3.446989 10.058859 3.180235 2.732052 5.050575 5.159543 3.235623 4.428211 4.252741 3.084025 7.513725 6.588416 6.006124 4.985283 8.119782 9.735756 0.000000 11.404523 4.869391 6.808024 3.929087 5.926239 6.650375 4.753290 5.215870 6.516297 7.857381 7.913655 5.743957 3.436819 9.064757 6.911780 9.135237 10.131227 10.165439 2.180728 1.095624 3.427648 2.185373 11.697904 5.161473 4.466599 6.813575 7.377360 5.754724 6.302801 6.581912 5.099473 9.270036 7.945636 6.882842 6.242967 9.408318 11.140612 2.556135 0.000000 9.275468 5.758837 4.772607 2.089818 4.819208 5.787348 4.577757 6.144417 6.579487 6.289198 5.708437 7.468729 3.315864 7.460898 4.376144 6.432723 8.007818 7.556194 3.861945 3.429741 1.096527 2.186715 10.009543 4.923399 5.429859 6.844171 7.594239 6.606435 7.971616 8.225201 7.453070 8.084657 5.366958 3.702415 4.160860 6.357938 8.284932 4.952819 4.352788 0.000000 11.151862 6.137844 6.614010 3.423958 6.185956 7.046555 5.425914 6.458309 7.364848 7.912248 7.648591 7.409922 3.880661 9.095038 6.413411 8.604029 9.894368 9.677130 3.440422 2.194951 2.180687 1.094616 11.662128 5.820209 5.585446 7.565102 8.379736 7.078054 7.885994 8.287851 7.043368 9.500980 7.453288 5.985691 5.922174 8.674784 10.508573 4.377951 2.544115 2.525663 0.000000 2.132085 7.850309 6.411069 8.477718 6.410264 5.206251 7.754892 6.927054 5.429611 4.218939 5.178647 7.656519 8.492177 2.857767 7.682691 5.146173 2.771287 4.093185 9.450299 10.317391 9.402083 10.297593 1.108744 8.504598 7.100194 4.867361 5.441936 7.976356 7.268318 7.813604 8.687990 2.366303 7.895593 7.862546 8.515246 6.140965 4.495586 9.639278 11.140902 9.576297 11.098941 0.000000 2.132051 7.722904 6.408354 8.904034 6.413221 5.208826 7.739567 6.963454 5.408195 4.221185 5.179767 7.580013 8.756795 2.858644 7.684834 5.148821 2.772386 4.096035 9.753471 10.799667 10.000486 10.918203 1.108774 8.329738 7.404618 5.122490 5.082282 7.612224 7.310143 7.478717 8.670141 2.367373 7.719549 8.089413 8.473208 6.146128 4.500478 9.811656 11.634381 10.271023 11.822550 1.807358 0.000000 2.048030 9.205713 7.444184 9.871171 7.647800 6.523358 9.061226 8.416061 6.869216 5.365268 6.099551 9.125030 9.925597 3.951433 8.604094 5.730785 3.334000 4.432388 10.973524 11.896578 10.855423 11.844316 1.100498 9.679446 8.703865 6.456265 6.710149 9.195730 8.791670 9.134198 10.192589 3.671490 8.601438 8.825110 9.510133 6.604749 4.462664 11.154529 12.762150 10.969427 12.665011 1.805471 1.805504 0.000000 0.4576804 0.1535300 0.1283609 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= 260 260 260 261 261 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 16290 NPrTT= 83167 LenC2= 14155 LenP2D= 44633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.43D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 260 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -974.433390872409 -974.557593969127 -0.124203096717 -974.696048599854 -0.138454630728 -974.082529402254 0.613519197600 -974.706411960636 -0.623882558382 -974.776163006791 -0.069751046155 -974.776657448694 -0.000494441903 -974.776719251172 -0.000061802478 -974.776737291779 -0.000018040607 -974.776681705553 0.000055586226 -974.776681617380 0.000000088173 -974.776682135625 -0.000000518246 -974.776682268389 -0.000000132763 -974.776682308589 -0.000000040201 -974.776682309675 -0.000000001085 -974.776682309768 -0.000000000093 -974.776682309809 -0.000000000040 -974.776682310 17 9.705552270224e+02 -6.032693169576e+03 2.205437498735e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.02751586e+00 6.00078503e-01 1.24426274e-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 8 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.012677541 -0.001070247 0.003533992 0.001830197 -0.006603695 0.005259805 0.001490295 -0.008754646 -0.000261794 0.003417718 -0.002054093 0.000837792 0.008416255 0.004341621 0.001060373 -0.004090597 -0.008605650 -0.000599961 -0.006816825 0.003191418 -0.012444915 -0.002395119 0.002788830 0.000639922 0.000315142 0.007026380 0.004064111 -0.004558234 -0.011467239 -0.004465514 -0.003398063 0.003824331 -0.001493593 -0.006571391 0.000199599 0.004133912 -0.002077043 -0.004346227 -0.002776381 -0.010223444 0.006259694 -0.001417860 -0.002309098 -0.004201492 0.001293989 -0.022398621 -0.005283569 -0.007984689 0.011025901 -0.022279766 -0.002391512 0.008014688 0.009966349 0.004816990 0.002883170 0.011401210 -0.004276010 -0.007781771 0.004694191 0.004937439 0.002854912 -0.004523916 -0.001477434 -0.002682413 -0.007110655 0.004258667 0.009502645 -0.010014645 0.000256274 0.001262191 0.004824523 0.009403064 0.003756986 0.002050031 -0.008569491 -0.001134697 0.001572605 0.001247157 -0.001863931 0.003310791 -0.001722017 0.000365662 0.002950963 -0.003351227 0.003328715 0.003509384 0.004918932 0.004683707 0.000361859 -0.006454011 -0.004765289 -0.000380501 0.000207290 0.003160489 0.007864463 0.002782057 0.003451875 0.001144156 -0.001250623 0.000257280 0.001015560 -0.002866574 0.003600996 0.001000028 0.002672013 0.000449477 -0.006149865 -0.001251823 0.003416857 -0.001424401 0.000730564 0.001720907 -0.000132323 -0.002468790 -0.002732209 0.002167579 0.001601964 -0.000688526 -0.000750709 0.000308684 -0.003464932 -0.003462485 0.003432183 -0.003757529 0.006393495 0.006510930 -0.000644023 0.009053408 -0.003997137 0.002470148 0.007703653 0.002613253 0.022398621 0.005596424 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -974.785898518961 -974.785920314418 -0.000021795457 -974.785920282829 0.000000031589 -974.785920369853 -0.000000087024 -974.785920392433 -0.000000022580 -974.785920394773 -0.000000002340 -974.785920394834 -0.000000000061 -974.785920394893 -0.000000000059 -974.785920395 8 9.699090354348e+02 -6.005436330548e+03 2.192219578468e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679682. IVT= 243854 IEndB= 243854 NGot= 939524096 MDV= 250017487 LenX= 250017487 LenY= 249943062 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.772143 -14.030224 -13.998788 -13.986710 -9.947528 -9.946303 -9.941204 -9.938570 -9.936517 -9.927413 -9.925845 -9.922082 -9.920140 -9.918560 -9.913770 -9.911224 -9.893420 -9.891601 -9.888648 -9.886284 -9.884799 -9.884263 -9.881485 -0.946338 -0.888912 -0.868277 -0.833872 -0.753704 -0.731853 -0.721049 -0.715899 -0.685776 -0.669778 -0.654932 -0.641735 -0.626178 -0.599560 -0.584114 -0.571768 -0.554301 -0.535978 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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 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 1.13233 0.85936 0.94457 0.90402 1.08269 1.07361 1.27173 0.30978 0.25380 0.44162 1.15941 0.83091 0.83541 0.78150 1.20943 0.89248 0.92646 0.46697 0.09902 0.11230 1.15913 0.83104 0.81748 0.73125 0.98110 0.98022 1.13370 0.12383 0.08954 0.36784 1.15973 0.83028 0.88411 0.76670 1.08520 0.96624 0.87865 0.25744 0.07368 0.12553 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0.77328 0.93425 0.82072 0.01453 -0.11561 0.17150 1.17433 0.81412 0.74570 0.56533 0.92236 0.89424 0.80985 0.10768 0.10348 0.22926 1.17437 0.81405 0.75436 0.53296 0.87545 0.91819 0.82562 0.02759 0.22007 0.15159 1.17444 0.81412 0.75876 0.52081 0.90316 0.88223 0.80996 0.16056 0.04228 0.13558 1.17443 0.81415 0.76933 0.49568 0.86561 0.91172 0.80465 0.16678 0.18801 0.18968 1.17440 0.81417 0.75635 0.51350 0.89349 0.88460 0.83414 0.08896 0.01459 0.19791 1.17435 0.81432 0.74762 0.68296 0.95979 0.74083 0.93463 0.22301 0.08046 0.17890 0.51196 0.24536 0.51784 0.24087 0.51173 0.27490 0.51112 0.28348 0.50558 0.23671 0.51008 0.27571 0.50999 0.28718 0.51017 0.25867 0.51574 0.23930 0.51193 0.27152 0.50958 0.24185 0.51287 0.25115 0.51610 0.24934 0.51215 0.24437 0.50788 0.20362 0.51522 0.24679 0.51705 0.24379 0.51365 0.25576 0.51208 0.27199 0.51213 0.27261 0.51368 0.24709 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 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.273506 -0.313897 -0.215129 -0.027570 0.223277 0.108031 -0.337563 -0.102788 -0.514388 0.208872 0.168654 -0.735430 0.117172 -0.582417 -0.637394 -0.341714 0.307885 -0.366358 -0.294255 -0.201901 -0.380022 -0.172116 -0.536862 0.242680 0.241296 0.213365 0.205401 0.257715 0.214211 0.202830 0.231162 0.244959 0.216549 0.248569 0.235981 0.234559 0.243482 0.288501 0.237984 0.239163 0.230593 0.215929 0.215262 0.239225 0.00000 -1.31779279e+00 5.88274580e-01 -1.14681995e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.3495 1.4952 -0.2915 3.6797 -129.8904 -121.3472 -131.6492 10.0463 -1.5380 3.4616 -2.2615 6.2818 -4.0203 10.0463 -1.5380 3.4616 -86.9028 -28.4893 -0.6410 15.7855 40.8698 61.1652 -15.5545 -4.3584 1.9037 26.4717 -7737.0829 -2497.0425 -756.1002 326.1535 -121.5579 21.1237 16.8047 -6.3037 -0.6236 -1661.9756 -1439.7562 -518.9379 40.3825 -42.6474 65.5879 0 -974.7859204 8.748E-9 1.653E-5 -1.6813512,4.6703309,-2.9889797,7.4691882,-1.1434299,2.5736377 C01 [X(C19H21N3O1)] -1.3177928 0.5882746 -0.114682 @ -0.000011575 -0.000013028 -0.000002235 0.000020435 0.000014803 0.000028154 0.000008712 -0.000024521 0.000047076 0.000004585 0.000057219 -0.000016720 -0.000013798 0.000003824 -0.000034315 0.000020817 0.000011356 -0.000039387 0.000006263 -0.000008891 0.000009525 -0.000034213 -0.000004892 -0.000022988 0.000020006 -0.000003824 0.000015284 -0.000048898 -0.000012214 0.000010999 -0.000014379 0.000019998 0.000003600 0.000003363 -0.000005219 -0.000000320 0.000022191 -0.000069432 0.000011841 0.000020668 -0.000015755 -0.000005401 -0.000007435 0.000004938 -0.000007912 0.000024343 -0.000004869 0.000009212 0.000024652 0.000021169 0.000011171 -0.000026586 -0.000030481 -0.000016577 -0.000020037 0.000027143 -0.000005136 0.000001706 0.000035175 -0.000021754 -0.000043326 -0.000012261 0.000012800 0.000022424 -0.000023068 0.000017646 0.000010621 -0.000011552 -0.000003655 -0.000000670 0.000008241 0.000003015 0.000008584 0.000003834 -0.000002874 0.000011689 -0.000002526 -0.000003050 -0.000005386 0.000004952 -0.000004924 0.000001697 0.000001477 -0.000009103 0.000004228 0.000003615 0.000001475 0.000009010 0.000001193 -0.000011718 -0.000001923 0.000002625 -0.000004874 0.000000814 0.000006601 -0.000001131 -0.000000513 -0.000004589 0.000004515 -0.000003159 -0.000001367 0.000000725 -0.000000999 0.000001372 0.000004251 -0.000012492 -0.000007482 -0.000000912 0.000006131 -0.000000311 0.000006966 -0.000002884 0.000001655 0.000007737 -0.000003437 0.000006098 0.000001965 0.000003938 0.000008066 0.000004321 -0.000006266 0.000009563 0.000007573 -0.000001986 0.000001137 0.000004465 0.000000912 0.000001774 -0.000007896 0.000002171 -0.000001548 -0.000001436 286.22279999999984 AuxInfo=1/0/N:12,15,23,20,22,19,18,16,21,9,14,8,17,10,6,13,11,7,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2/rA:44ONNN2C3C3CCCC3C3CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2;s6s8;s6;s3s10;s8;s4s7;s10;s3;s11;s1s14;s16s17;s13;s19;s4;s20s21;s1;s7;s8;s9;s9;s2;s12;s12;s12;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2032 CBGUSER 000218507 EM64L-G09RevD.01 29-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H21N3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.22279999999984 0 1 AuxInfo=1/0/N:12,15,23,20,22,19,18,16,21,9,14,8,17,10,6,13,11,7,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2/rA:44ONNN2C3C3CCCC3C3CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2;s6s8;s6;s3s10;s8;s4s7;s10;s3;s11;s1s14;s16s17;s13;s19;s4;s20s21;s1;s7;s8;s9;s9;s2;s12;s12;s12;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-12179.inp" -scrdir="/scratch/" chk=000218507-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 000218507 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 16 14 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000121 0.000021 0.025220 0.004280 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.852676e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1868.5218002190 272 636 272 82 82 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 44 44 44 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 0 286.22279999999984 AuxInfo=1/0/N:12,15,23,20,22,19,18,16,21,9,14,8,17,10,6,13,11,7,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2/rA:44ONNN2C3C3CCCC3C3CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2;s6s8;s6;s3s10;s8;s4s7;s10;s3;s11;s1s14;s16s17;s13;s19;s4;s20s21;s1;s7;s8;s9;s9;s2;s12;s12;s12;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.903337 0.000000 5.599655 3.796091 0.000000 8.194416 3.719073 3.205733 0.000000 6.025893 2.468392 1.405796 2.905912 0.000000 5.110083 2.836024 2.295366 3.993366 1.400523 0.000000 7.513452 1.491701 2.615802 2.488053 1.519160 2.569882 0.000000 7.345901 1.496175 4.244985 4.257559 2.848839 2.522603 2.504217 0.000000 5.836644 2.546979 3.738398 4.745205 2.559552 1.508669 3.060186 1.559948 0.000000 3.762453 4.237573 2.302386 4.758091 2.289508 1.444808 3.754291 3.932906 2.672141 0.000000 4.210358 4.664425 1.404018 4.344127 2.274330 2.315138 3.751445 4.755088 3.795948 1.438494 0.000000 8.319237 2.472925 5.715145 5.636068 4.324853 3.870891 3.833437 1.537388 2.565715 5.200313 6.158582 0.000000 8.366968 2.488256 3.400251 1.368333 2.573217 3.587158 1.546362 3.186690 4.000005 4.691428 4.577538 4.449307 0.000000 2.498119 5.421577 3.643011 6.074522 3.696550 2.633604 5.122476 4.865760 3.386253 1.422729 2.475205 5.922583 6.034464 0.000000 6.655689 4.612713 1.462462 3.152111 2.575827 3.717770 3.214734 5.351990 5.096128 3.713070 2.532060 6.813383 3.663726 4.973473 0.000000 3.696886 6.065420 2.555014 5.392488 3.662088 3.665806 5.097793 6.148793 5.094460 2.489956 1.413215 7.528915 5.832233 2.886959 3.137978 0.000000 1.414203 6.641432 4.186441 6.839443 4.647975 3.839996 6.150506 6.211992 4.769976 2.429692 2.801961 7.318065 7.010281 1.409945 5.276489 2.464528 0.000000 2.384659 6.915503 3.772064 6.553855 4.639133 4.242903 6.144561 6.755133 5.473905 2.828682 2.416493 8.018811 6.928743 2.477351 4.529373 1.405397 1.428511 0.000000 9.541518 2.829621 4.790794 2.439102 3.819063 4.623967 2.575750 3.420329 4.632254 5.869056 5.925472 4.293538 1.417235 7.145896 5.048673 7.213328 8.224576 8.257065 0.000000 10.460449 4.227785 5.761685 2.833472 4.958927 5.766366 3.864181 4.646225 5.814906 6.909593 6.879678 5.437862 2.437935 8.151813 5.841851 8.074192 9.163355 9.132327 1.411407 0.000000 9.214396 4.811261 4.480452 1.364325 4.239325 5.222953 3.745172 5.241139 5.855053 5.949208 5.532169 6.501699 2.343173 7.190034 4.265092 6.462599 7.907029 7.592834 2.766082 2.424784 0.000000 10.313552 5.066436 5.639687 2.445772 5.137032 6.027243 4.332577 5.448744 6.357482 6.949680 6.716318 6.464373 2.786829 8.176013 5.521340 7.748425 9.023943 8.838079 2.435432 1.414079 1.412813 0.000000 1.459760 8.108115 6.431487 8.833927 6.569812 5.426038 7.969949 7.331041 5.783524 4.296662 5.120985 8.081952 8.845943 2.875734 7.646875 4.910660 2.450033 3.722153 9.887366 10.832690 9.845892 10.816777 0.000000 8.044942 2.097963 2.837079 2.927828 2.161282 3.351956 1.112130 3.414182 3.945585 4.363816 4.106901 4.568693 2.143589 5.751847 3.031716 5.338597 6.661047 6.492908 3.067151 4.303428 4.146237 4.751121 8.604009 0.000000 7.612852 2.091514 4.402297 3.746081 3.071262 2.884969 2.677148 1.108278 2.171941 4.225008 4.958579 2.168109 2.792838 5.171958 5.422736 6.327030 6.474001 6.966523 2.877537 3.899553 4.529796 4.635572 7.628068 3.718293 0.000000 5.642441 3.466074 4.410196 5.216393 3.351158 2.172805 3.935629 2.187368 1.109324 2.985435 4.253783 2.918783 4.602962 3.347785 5.799991 5.435619 4.735426 5.615691 5.139772 6.162333 6.181604 6.636247 5.404368 4.913387 2.401436 0.000000 5.832481 2.984354 4.298535 5.686759 3.227102 2.164827 3.709337 2.196329 1.112578 3.049993 4.232432 2.675278 4.864941 3.520314 5.657681 5.441284 4.881731 5.691605 5.460615 6.722101 6.856122 7.350662 5.656576 4.398562 3.075247 1.776249 0.000000 7.925090 1.030941 4.035607 4.529262 2.834421 3.101351 2.089108 2.093196 2.800594 4.389338 4.824870 2.697368 3.356255 5.504363 4.847469 6.176583 6.696742 6.985029 3.740427 5.150521 5.692475 6.000692 8.114502 2.281356 2.965533 3.838828 2.851303 0.000000 8.201433 3.441617 6.292751 6.262014 4.939907 4.234144 4.673267 2.187891 2.775366 5.426386 6.546194 1.105232 5.188325 5.924975 7.494892 7.860887 7.334284 8.188334 5.030878 6.041436 7.055094 7.001873 7.793462 5.511671 2.547764 2.703617 2.865429 3.710492 0.000000 8.371495 2.738034 5.938444 6.281324 4.607730 4.125813 4.169430 2.191170 2.867503 5.374451 6.336297 1.107826 5.063951 6.037413 7.037645 7.671245 7.407117 8.124454 5.015534 6.258660 7.261968 7.301757 8.110646 4.711463 3.096206 3.401159 2.543700 2.525044 1.785734 0.000000 9.342683 2.730244 6.307283 5.711341 4.903579 4.694488 4.098925 2.189043 3.527330 6.088643 6.922892 1.103822 4.443760 6.912650 7.255171 8.322182 8.295851 8.916684 3.945382 4.976829 6.421211 6.157368 9.144085 4.751852 2.488827 3.871452 3.739931 3.058304 1.794812 1.789854 0.000000 2.794444 5.557927 4.489491 6.644996 4.252021 2.966318 5.535196 4.756401 3.209001 2.187260 3.469053 5.584469 6.450850 1.094131 5.890846 3.981078 2.192772 3.476132 7.414240 8.437479 7.729196 8.584427 2.578466 6.254887 5.100178 2.929184 3.193229 5.623893 5.412183 5.680364 6.628113 0.000000 6.607775 5.360200 2.113305 4.243695 3.346828 4.337346 4.062576 6.143415 5.750596 4.092952 2.784765 7.551855 4.692655 5.206231 1.106104 3.002186 5.294175 4.372277 6.056658 6.889082 5.324210 6.580569 7.705879 3.708223 6.342427 6.493880 6.153379 5.416054 8.246552 7.647171 8.050316 6.188311 0.000000 6.858577 5.289167 2.127216 2.994036 3.209435 4.273887 3.834607 5.898844 5.658603 4.167400 2.948782 7.409991 3.883272 5.340841 1.104492 3.320464 5.525337 4.680501 5.237797 5.793143 3.848570 5.214201 7.905860 3.806770 5.775148 6.213300 6.352197 5.678861 8.019532 7.763180 7.811909 6.283145 1.806352 0.000000 7.610144 4.207774 2.108246 2.790656 2.711652 4.052518 2.785224 5.190828 5.246248 4.392376 3.416090 6.580308 3.133152 5.746289 1.099567 4.191656 6.210417 5.565238 4.412009 5.214075 3.889432 5.005593 8.516431 2.332433 5.264094 6.048367 5.807800 4.446326 7.375550 6.798069 6.876815 6.571797 1.795986 1.772872 0.000000 4.556981 6.643241 2.900150 5.531572 4.216792 4.510752 5.514274 6.904746 5.992545 3.490373 2.197611 8.331659 6.133654 3.981997 2.941456 1.095139 3.456371 2.172372 7.546525 8.322656 6.518095 7.872405 5.865528 5.594610 7.040333 6.398305 6.372396 6.758595 8.742472 8.478976 9.053740 5.076120 2.568554 2.969788 4.024829 0.000000 2.537780 7.989844 4.713668 7.448168 5.682667 5.336499 7.173867 7.848977 6.558342 3.921813 3.423377 9.107000 7.917036 3.446315 5.273619 2.183473 2.168270 1.094141 9.265542 10.093185 8.425043 9.714631 3.994755 7.466831 8.044890 6.664144 6.745329 8.041673 9.257655 9.196900 10.010186 4.353252 4.975520 5.327241 6.344454 2.522549 0.000000 9.825483 2.427318 5.258728 3.405466 4.114420 4.761584 2.747850 3.059450 4.483111 6.126661 6.350197 3.600377 2.161292 7.359387 5.652698 7.705671 8.536401 8.689793 1.093580 2.203604 3.857849 3.446989 10.058860 3.180235 2.732052 5.050575 5.159544 3.235623 4.428211 4.252741 3.084025 7.513725 6.588417 6.006124 4.985282 8.119782 9.735756 0.000000 11.404522 4.869391 6.808024 3.929087 5.926239 6.650375 4.753290 5.215870 6.516297 7.857380 7.913654 5.743957 3.436818 9.064756 6.911780 9.135237 10.131227 10.165438 2.180728 1.095623 3.427647 2.185372 11.697904 5.161473 4.466598 6.813574 7.377360 5.754724 6.302801 6.581911 5.099472 9.270036 7.945635 6.882842 6.242967 9.408317 11.140611 2.556134 0.000000 9.275468 5.758837 4.772607 2.089818 4.819208 5.787348 4.577758 6.144417 6.579487 6.289198 5.708438 7.468729 3.315864 7.460898 4.376145 6.432723 8.007819 7.556194 3.861945 3.429741 1.096527 2.186715 10.009543 4.923399 5.429859 6.844171 7.594240 6.606435 7.971616 8.225200 7.453069 8.084658 5.366958 3.702415 4.160860 6.357939 8.284932 4.952819 4.352787 0.000000 11.151862 6.137844 6.614011 3.423958 6.185956 7.046556 5.425915 6.458310 7.364848 7.912248 7.648592 7.409922 3.880660 9.095038 6.413411 8.604029 9.894369 9.677131 3.440422 2.194952 2.180687 1.094616 11.662128 5.820210 5.585446 7.565102 8.379737 7.078054 7.885994 8.287851 7.043368 9.500981 7.453288 5.985691 5.922174 8.674785 10.508572 4.377950 2.544115 2.525663 0.000000 2.132084 7.850309 6.411069 8.477718 6.410264 5.206252 7.754893 6.927054 5.429611 4.218939 5.178647 7.656520 8.492177 2.857768 7.682691 5.146173 2.771287 4.093185 9.450299 10.317391 9.402083 10.297593 1.108745 8.504598 7.100194 4.867361 5.441936 7.976357 7.268318 7.813604 8.687991 2.366303 7.895593 7.862546 8.515246 6.140965 4.495586 9.639278 11.140902 9.576298 11.098942 0.000000 2.132052 7.722904 6.408354 8.904034 6.413221 5.208826 7.739567 6.963454 5.408195 4.221185 5.179767 7.580013 8.756795 2.858644 7.684834 5.148821 2.772387 4.096035 9.753471 10.799667 10.000485 10.918203 1.108774 8.329737 7.404618 5.122490 5.082281 7.612224 7.310142 7.478717 8.670141 2.367373 7.719549 8.089412 8.473208 6.146128 4.500479 9.811656 11.634380 10.271023 11.822550 1.807359 0.000000 2.048030 9.205713 7.444184 9.871172 7.647800 6.523358 9.061227 8.416061 6.869217 5.365268 6.099551 9.125030 9.925598 3.951433 8.604095 5.730785 3.334001 4.432388 10.973525 11.896578 10.855423 11.844316 1.100498 9.679446 8.703866 6.456266 6.710149 9.195731 8.791669 9.134199 10.192589 3.671490 8.601438 8.825110 9.510133 6.604749 4.462665 11.154530 12.762150 10.969428 12.665012 1.805471 1.805505 0.000000 C19H21N3O 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 0 286.22279999999984 AuxInfo=1/0/N:12,15,23,20,22,19,18,16,21,9,14,8,17,10,6,13,11,7,5,4,2,3,1/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,13.3,14.3,15.3,16.3,17.3,19.3,20.2/rA:44ONNN2C3C3CCCC3C3CC3C3CC3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHHHH/rB:;;;s3;s5;s2s5;s2;s6s8;s6;s3s10;s8;s4s7;s10;s3;s11;s1s14;s16s17;s13;s19;s4;s20s21;s1;s7;s8;s9;s9;s2;s12;s12;s12;s14;s15;s15;s15;s16;s18;s19;s20;s21;s22;s23;s23;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4576804 0.1535300 0.1283609 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= 16290 NPrTT= 83167 LenC2= 14155 LenP2D= 44633. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 4.43D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 259 259 260 260 260 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -974.461254281753 -974.579022275292 -0.117767993539 -974.713940203308 -0.134917928016 -974.714978923431 -0.001038720124 -974.783348174464 -0.068369251033 -974.785731358528 -0.002383184064 -974.785870593920 -0.000139235392 -974.785930726241 -0.000060132321 -974.785935358685 -0.000004632444 -974.785911620841 0.000023737844 -974.785911949336 -0.000000328495 -974.785911997667 -0.000000048331 -974.785912205117 -0.000000207451 -974.785912225338 -0.000000020220 -974.785912226273 -0.000000000935 -974.785912226311 -0.000000000038 -974.785912226360 -0.000000000049 -974.785912226 17 9.699090806373e+02 -6.005436402436e+03 2.192219609353e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680134. IVT= 244306 IEndB= 244306 NGot= 939524096 MDV= 250017035 LenX= 250017035 LenY= 249942610 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= 37128 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523380 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699448814. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.56D-14 1.00D-09 XBig12= 6.11D+02 1.44D+01. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.56D-14 1.00D-09 XBig12= 1.91D+02 2.22D+00. 132 vectors produced by pass 2 Test12= 1.56D-14 1.00D-09 XBig12= 9.12D-01 7.43D-02. 132 vectors produced by pass 3 Test12= 1.56D-14 1.00D-09 XBig12= 4.28D-04 1.59D-03. 85 vectors produced by pass 4 Test12= 1.56D-14 1.00D-09 XBig12= 7.41D-08 2.11D-05. 10 vectors produced by pass 5 Test12= 1.56D-14 1.00D-09 XBig12= 7.11D-12 2.33D-07. 3 vectors produced by pass 6 Test12= 1.56D-14 1.00D-09 XBig12= 3.14D-15 4.67D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 626 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 232.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 315.805 -5.386 232.888 2.098 0.902 149.500 539.213 -27.576 445.063 18.074 3.297 274.405 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5060.300S 2017-11-29T03:36:18.000+01:00 -18.77214 -14.03023 -13.99879 -13.98671 -9.94753 -9.94630 -9.94120 -9.93857 -9.93652 -9.92741 -9.92585 -9.92208 -9.92014 -9.91856 -9.91377 -9.91123 -9.89342 -9.89160 -9.88865 -9.88628 -9.88480 -9.88426 -9.88148 -0.94634 -0.88891 -0.86828 -0.83387 -0.75370 -0.73185 -0.72105 -0.71590 -0.68578 -0.66978 -0.65493 -0.64173 -0.62618 -0.59956 -0.58411 -0.57177 -0.55430 -0.53598 -0.52199 -0.51166 -0.48838 -0.46505 -0.45702 -0.44907 -0.44064 -0.42225 -0.41983 -0.41643 -0.40167 -0.39840 -0.39747 -0.39545 -0.38907 -0.37662 -0.37464 -0.36516 -0.35923 -0.35436 -0.34975 -0.34866 -0.34637 -0.33409 -0.32875 -0.32681 -0.32112 -0.31085 -0.30410 -0.29451 -0.29054 -0.28464 -0.26303 -0.25949 -0.23604 -0.23539 -0.22300 -0.20608 -0.18267 -0.16277 -0.15543 -0.06288 -0.05093 -0.02850 0.01195 0.04060 0.05927 0.06266 0.07645 0.08500 0.09293 0.09370 0.10258 0.10830 0.11015 0.11313 0.12240 0.12494 0.12680 0.13212 0.13358 0.13737 0.14504 0.15048 0.15321 0.16065 0.16782 0.17341 0.17734 0.17965 0.18037 0.18320 0.18968 0.19585 0.20098 0.20414 0.21008 0.21471 0.21932 0.22634 0.23470 0.23655 0.24437 0.24527 0.25163 0.25704 0.26198 0.26507 0.27761 0.28197 0.28414 0.29323 0.29496 0.29894 0.30422 0.30523 0.31069 0.31740 0.31960 0.32770 0.33076 0.33752 0.34531 0.34822 0.35105 0.35753 0.36416 0.37093 0.37702 0.37750 0.37951 0.38540 0.38792 0.39151 0.39325 0.40464 0.41108 0.41493 0.41988 0.42787 0.43259 0.43855 0.44223 0.44923 0.45633 0.46794 0.47574 0.48222 0.49365 0.50131 0.51537 0.51736 0.52468 0.54115 0.55371 0.56503 0.56949 0.57876 0.58767 0.59223 0.60685 0.61047 0.61559 0.62916 0.63828 0.64326 0.65900 0.67493 0.68558 0.70782 0.72038 0.72297 0.74497 0.75601 0.77330 0.79280 0.80739 0.80901 0.83705 0.84510 0.86841 0.86952 0.88645 0.89395 0.90515 0.91372 0.92440 0.94340 0.94905 0.97362 0.97744 0.98866 1.00780 1.01585 1.03484 1.04408 1.05496 1.06253 1.07421 1.07850 1.08810 1.10014 1.10589 1.11412 1.11979 1.13874 1.14541 1.16597 1.17371 1.17858 1.19047 1.20213 1.20465 1.22022 1.23689 1.26931 1.29295 1.30367 1.32163 1.35924 1.41026 1.45147 1.47100 1.50596 1.55115 1.57490 1.62907 1.81962 22.32381 22.39089 22.49456 22.52303 22.52744 22.55654 22.56564 22.57738 22.60315 22.63182 22.63745 22.65662 22.67064 22.69807 22.71927 22.74077 22.74838 22.79092 22.85404 31.52088 31.55403 31.58209 41.58153 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 O N N N C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H H -0.273506 -0.313905 -0.215149 -0.027546 0.223313 0.108020 -0.337554 -0.102783 -0.514398 0.208899 0.168628 -0.735434 0.117148 -0.582408 -0.637414 -0.341710 0.307876 -0.366358 -0.294278 -0.201897 -0.380025 -0.172110 -0.536862 0.242677 0.241299 0.213370 0.205400 0.257719 0.214213 0.202833 0.231163 0.244957 0.216559 0.248575 0.235983 0.234565 0.243483 0.288508 0.237982 0.239162 0.230592 0.215927 0.215262 0.239225 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 N N N C C C C C C C C C C C C C C C C C C C -0.273506 -0.056186 -0.215149 -0.027546 0.223313 0.108020 -0.094877 0.138516 -0.095629 0.208899 0.168628 -0.087226 0.117148 -0.337451 0.063702 -0.107144 0.307876 -0.122875 -0.005770 0.036085 -0.140863 0.058482 0.133553 0.00000 -1.32129898e+00 5.84754872e-01 -9.02670329e-02 3.15805456e+02 -5.38641989e+00 2.32888065e+02 2.09849578e+00 9.01672310e-01 1.49499976e+02 -8.7438 -6.7411 -1.9423 -0.0007 -0.0004 0.0003 28.2422 33.7039 56.7480 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 28.2392 33.6205 56.7421 75.3054 78.8784 83.0029 116.9660 123.0380 143.3493 169.5061 179.4578 206.1731 217.8594 229.7893 252.8743 253.9748 270.3030 297.2310 311.2108 328.4854 368.4278 389.7060 404.2766 430.6954 441.1246 452.0953 463.4767 486.7902 549.2736 575.8479 587.6865 610.8887 617.7138 622.6780 643.8831 665.8266 701.7202 714.7064 742.1882 746.6513 761.7410 780.9115 798.9756 810.7719 839.9755 851.5134 880.0577 905.4255 915.7575 924.2654 929.9923 963.8389 966.1426 970.7435 995.9827 1014.5566 1016.6729 1034.3306 1060.0065 1072.6344 1092.5646 1108.4143 1112.0975 1115.7325 1117.0810 1133.4108 1142.7303 1148.8357 1152.3929 1164.6371 1179.2811 1206.1343 1211.3552 1236.9090 1253.2114 1268.2080 1275.8056 1292.3688 1309.1157 1314.7301 1335.9366 1342.1319 1370.4807 1389.4676 1405.6378 1411.2121 1417.9322 1428.1405 1438.6979 1448.3323 1448.7469 1459.8913 1460.8197 1461.2607 1471.9452 1473.3289 1475.7336 1479.3622 1482.5693 1487.7028 1560.6715 1565.5544 1577.6477 1585.5116 1627.8242 2930.3841 2942.1366 2946.9237 2973.5709 2980.5823 2983.3669 3000.6785 3029.1055 3063.1273 3066.7299 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