Gaussian 09 GINC-KIMIK2079 CBGUSER 000289917 EM64L-G09RevD.01 13-Apr-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 222.1326999999999 0 1 AuxInfo=1/0/N:17,16,10,11,15,14,9,7,8,6,13,12,5,4,3,2,1/E:(3,4)/CRV:11.3,12.3,14.1,15.1/rA:40OOO1O1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s6;s6;s1s3s8;s2s4s9;s1;s2;s14;s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21804.inp" -scrdir="/scratch/" chk=000289917.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 000289917 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 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 (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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 12 14 13 15 12 13 6 7 8 10 11 18 9 19 20 12 21 22 13 23 24 25 26 27 28 29 30 16 31 32 17 33 34 35 36 37 38 39 40 1.3764 1.4614 1.3739 1.4633 1.2083 1.213 1.5012 1.4956 1.4884 1.5364 1.5343 1.1259 1.5368 1.1139 1.1132 1.52 1.1233 1.1129 1.4978 1.1089 1.1284 1.0957 1.095 1.0948 1.0948 1.0989 1.095 1.515 1.1049 1.1045 1.5142 1.1044 1.1051 1.0973 1.1006 1.0958 1.0984 1.1005 1.0956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 13 6 6 7 5 5 5 10 10 11 5 5 5 9 9 19 5 5 5 12 12 21 7 7 7 13 13 23 6 6 6 25 25 26 6 6 6 28 28 29 1 1 3 2 2 4 1 1 1 16 16 31 2 2 2 17 17 33 14 14 14 35 35 36 15 15 15 38 38 39 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 7 8 8 10 11 18 11 18 18 9 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 8 8 4 9 9 16 31 32 31 32 32 17 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 118.4711 118.2607 114.4292 112.4538 112.5476 114.2182 108.8781 105.9492 110.9944 108.575 107.9336 110.208 107.7252 112.7307 108.8126 110.3561 106.8482 105.5556 113.551 113.4363 108.1858 110.1053 105.9355 112.4086 111.0228 110.1442 110.8176 107.816 104.2712 110.8686 111.8853 112.2767 107.2991 106.9054 107.3246 110.8115 110.7327 112.5644 107.7542 107.5905 107.1767 122.1399 108.0074 129.843 121.8188 108.9331 129.2444 109.854 101.0178 108.4703 113.2701 112.6072 110.9159 109.6295 108.5692 100.8295 112.7273 113.3149 111.0267 111.5412 111.0207 111.5272 107.1278 107.8836 107.5292 111.4509 111.1652 111.6245 106.8423 107.9065 107.6284 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 14 14 12 12 12 15 15 13 13 13 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 11 11 11 18 18 18 5 5 5 10 10 10 18 18 18 5 5 5 19 19 19 20 20 20 5 5 21 21 22 22 7 7 23 23 24 24 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 34 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 3 8 16 31 32 4 9 17 33 34 10 11 18 10 11 18 9 19 20 9 19 20 12 21 22 12 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 23 24 13 23 24 13 23 24 1 3 1 3 1 3 2 4 2 4 2 4 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 40 -0.4331 178.5372 -77.7399 162.3775 45.7308 -5.1447 175.4983 -77.744 45.7966 162.5168 56.0895 -68.5906 175.5495 -73.9582 161.3617 45.5018 162.3467 43.7656 -73.8675 -67.6519 173.767 56.1339 -118.0101 123.6477 2.625 110.9856 -7.3566 -128.3792 172.7384 52.9964 -67.7577 -63.7147 176.5433 55.7892 54.7679 -64.974 174.2718 -168.0144 -48.4976 71.4517 65.4313 -175.0518 -55.1026 -53.4381 66.0787 -173.972 102.7512 -132.477 -17.4987 -139.3358 -14.5641 100.4143 -22.4003 102.3714 -142.6502 117.8825 -63.2531 -120.2464 58.6181 -4.9061 173.9584 149.5244 -29.7701 24.64 -154.6546 -88.8885 91.8169 -51.1488 68.2498 -171.8531 60.9664 -179.635 -59.738 -172.1615 -52.7629 67.1341 -50.0268 69.0479 -170.7653 -171.0882 -52.0135 68.1733 61.7463 -179.179 -58.9922 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 205 240 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 9901 LenP2D= 31308. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.35D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 Using GEDIIS/GDIIS optimizer. local minimum Step number 39 out of a maximum of 205 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00049 0.00152 0.00158 0.00290 0.00337 0.00425 0.00516 0.00591 0.00644 0.00711 0.00911 0.01160 0.01979 0.02316 0.02808 0.03683 0.04242 0.04391 0.04804 0.04974 0.05104 0.05291 0.05337 0.05403 0.05457 0.05477 0.05524 0.05595 0.05607 0.05619 0.05683 0.05720 0.05742 0.05830 0.05907 0.06001 0.06308 0.06813 0.09813 0.10103 0.10352 0.11455 0.11669 0.13404 0.13593 0.13715 0.13823 0.14256 0.15462 0.15537 0.15827 0.15943 0.15984 0.16001 0.16018 0.16051 0.16073 0.16144 0.16292 0.16466 0.18169 0.19155 0.20424 0.21322 0.22931 0.24146 0.24166 0.24736 0.24899 0.25679 0.25961 0.27158 0.28100 0.28425 0.28636 0.29401 0.30177 0.30788 0.30845 0.31038 0.31210 0.31349 0.31767 0.32240 0.32539 0.32671 0.32884 0.33039 0.33132 0.33157 0.33227 0.33314 0.33428 0.33636 0.33883 0.33908 0.34009 0.34081 0.34183 0.34214 0.34258 0.34277 0.34335 0.34474 0.34543 0.35352 0.36969 0.37606 0.38458 0.48205 0.49900 0.59727 0.85898 0.98787 RFO step: Lambda=-3.47754553D-08. 1 2 0.00109796 0.00000075 0.00000087 0.00000075 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 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 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 2.64226 2.82542 2.63745 2.82544 2.36694 2.37217 2.79965 2.76506 2.73395 2.93398 2.93464 2.09550 2.94383 2.09219 2.09486 2.92038 2.09175 2.09669 2.87052 2.09808 2.08195 2.09049 2.08710 2.09052 2.09074 2.08535 2.09145 2.89409 2.08257 2.08708 2.89414 2.08669 2.08400 2.08514 2.08502 2.09030 2.08553 2.08519 2.09087 2.04622 2.05287 2.11169 2.07045 2.09623 1.95482 1.99065 1.83877 1.93240 1.87145 1.86712 2.05093 1.89069 1.90086 1.87122 1.88156 1.85977 2.03017 1.91682 1.95019 1.83632 1.85906 1.86076 1.98928 1.90756 1.94234 1.87171 1.88608 1.86130 1.93145 1.93079 1.94201 1.89688 1.87427 1.88661 1.92567 1.92590 1.93734 1.90085 1.87264 1.90022 2.15600 1.90330 2.22387 2.15549 1.92001 2.20737 1.91765 1.81662 1.89487 1.95622 1.94981 1.92323 1.90063 1.89395 1.82845 1.95666 1.95791 1.92071 1.93433 1.93369 1.91831 1.89154 1.89190 1.89297 1.93407 1.92926 1.91836 1.88600 1.89151 1.90377 -0.10610 3.02894 -1.59842 2.58708 0.53862 -0.11696 3.04986 -1.80888 0.32543 2.37661 1.17632 -1.03578 -3.07803 -2.07041 2.00068 -0.04158 1.57493 -0.54741 -2.56362 -1.45999 2.70086 0.68465 -1.33732 2.86350 0.80234 1.70010 -0.38227 -2.44343 3.06343 0.96004 -1.13740 -0.97653 -3.07992 1.10582 1.05447 -1.04892 3.13682 -3.00258 -0.90118 1.20705 1.05690 -3.12489 -1.01666 -0.97677 1.12462 -3.05034 1.30803 -2.88144 -0.83026 -2.84278 -0.74907 1.30211 -0.84641 1.24730 -2.98471 2.93650 -0.21197 -1.22124 1.91348 0.74985 -2.39862 -2.95002 0.21773 1.21939 -1.89604 -0.78120 2.38656 -1.00263 1.09786 -3.09351 1.00813 3.10863 -1.08275 -3.10678 -1.00629 1.08552 -1.04808 1.04238 -3.13835 3.13914 -1.05357 1.04888 0.96767 3.05814 -1.12259 0.00000 -0.00002 -0.00006 0.00002 -0.00002 0.00002 0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00000 -0.00003 -0.00001 0.00000 0.00002 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 0.00002 -0.00024 0.00007 -0.00003 0.00004 -0.00009 -0.00002 -0.00008 0.00009 -0.00009 0.00000 -0.00001 0.00003 -0.00001 -0.00004 0.00001 0.00003 0.00005 0.00000 -0.00002 -0.00001 0.00002 -0.00002 -0.00002 0.00001 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00006 0.00018 0.00011 -0.00010 0.00002 0.00002 -0.00001 0.00005 -0.00003 -0.00002 -0.00001 -0.00014 0.00009 -0.00001 0.00001 0.00002 0.00004 -0.00008 0.00014 -0.00003 0.00010 -0.00004 -0.00010 -0.00012 -0.00002 0.00001 0.00008 0.00001 0.00006 0.00005 -0.00002 -0.00002 -0.00004 0.00007 -0.00004 -0.00001 0.00005 0.00002 -0.00006 0.00002 -0.00002 0.00002 -0.00004 0.00002 0.00008 -0.00001 -0.00007 -0.00003 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-0.00019 0.00043 0.00034 0.00047 0.00060 0.00057 0.00050 -0.00005 -0.00008 -0.00015 -0.00018 -0.00024 -0.00022 -0.00006 -0.00012 -0.00010 -0.00013 -0.00019 -0.00017 0.00022 0.00022 0.00022 0.00013 0.00013 0.00013 0.00009 0.00009 0.00009 0.00004 -0.00006 -0.00004 0.00010 0.00000 0.00002 0.00001 -0.00010 -0.00007 -0.00045 -0.00035 -0.00044 -0.00033 -0.00033 -0.00022 -0.00005 -0.00014 -0.00008 -0.00017 0.00009 0.00000 0.00039 0.00036 0.00047 0.00043 0.00040 0.00051 0.00036 0.00033 0.00045 0.00020 0.00037 0.00020 0.00027 0.00044 0.00027 0.00027 0.00044 0.00027 -0.00002 -0.00003 -0.00025 0.00009 -0.00003 0.00005 0.00002 -0.00002 -0.00010 0.00007 -0.00009 -0.00001 -0.00007 0.00000 -0.00001 0.00005 -0.00001 0.00002 0.00008 0.00002 -0.00001 -0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00003 -0.00003 0.00000 0.00001 -0.00007 -0.00001 0.00001 0.00001 -0.00002 -0.00002 0.00000 0.00000 -0.00001 -0.00003 0.00016 0.00011 -0.00015 0.00003 0.00001 0.00003 -0.00001 0.00005 0.00004 -0.00013 -0.00005 0.00006 -0.00003 0.00005 0.00001 -0.00005 -0.00007 0.00013 -0.00010 0.00013 -0.00008 0.00000 -0.00009 0.00007 0.00011 -0.00007 -0.00001 -0.00002 0.00010 -0.00006 -0.00010 -0.00001 0.00005 0.00001 -0.00002 -0.00002 0.00008 -0.00002 -0.00001 -0.00002 -0.00001 -0.00005 0.00006 0.00007 0.00002 -0.00009 -0.00003 0.00000 -0.00003 0.00002 0.00006 -0.00002 -0.00024 -0.00009 0.00008 0.00015 0.00009 -0.00001 -0.00010 0.00003 0.00004 -0.00002 -0.00003 0.00008 -0.00003 0.00003 0.00008 0.00003 -0.00006 -0.00006 0.00018 0.00054 -0.00028 -0.00028 -0.00024 0.00037 0.00026 -0.00163 -0.00165 -0.00166 0.00091 0.00081 0.00096 0.00075 0.00064 0.00079 -0.00046 -0.00054 -0.00051 -0.00028 -0.00037 -0.00033 0.00043 0.00021 0.00019 0.00027 0.00005 0.00003 -0.00015 -0.00017 -0.00008 -0.00005 -0.00008 0.00002 -0.00016 -0.00018 -0.00009 0.00019 0.00014 0.00016 0.00011 0.00006 0.00008 0.00011 0.00006 0.00008 -0.00040 -0.00050 -0.00041 -0.00031 -0.00041 -0.00032 -0.00033 -0.00043 -0.00034 0.00068 0.00105 0.00090 0.00128 0.00092 0.00130 0.00056 0.00044 0.00058 0.00046 0.00063 0.00052 0.00108 0.00101 0.00115 0.00106 0.00099 0.00114 0.00109 0.00102 0.00117 0.00057 0.00061 0.00060 0.00075 0.00078 0.00078 0.00057 0.00061 0.00061 2.64224 2.82539 2.63720 2.82553 2.36692 2.37221 2.79967 2.76504 2.73385 2.93405 2.93456 2.09549 2.94376 2.09219 2.09485 2.92043 2.09174 2.09671 2.87060 2.09811 2.08194 2.09047 2.08710 2.09051 2.09075 2.08536 2.09143 2.89406 2.08257 2.08709 2.89408 2.08668 2.08401 2.08515 2.08500 2.09028 2.08552 2.08519 2.09086 2.04619 2.05303 2.11180 2.07030 2.09626 1.95483 1.99068 1.83876 1.93245 1.87149 1.86699 2.05088 1.89076 1.90083 1.87127 1.88157 1.85973 2.03011 1.91695 1.95008 1.83644 1.85898 1.86076 1.98920 1.90763 1.94245 1.87164 1.88607 1.86128 1.93155 1.93074 1.94192 1.89687 1.87432 1.88662 1.92565 1.92589 1.93743 1.90083 1.87263 1.90020 2.15598 1.90326 2.22393 2.15557 1.92003 2.20728 1.91762 1.81662 1.89485 1.95624 1.94987 1.92321 1.90039 1.89386 1.82853 1.95680 1.95800 1.92070 1.93424 1.93372 1.91835 1.89152 1.89187 1.89305 1.93404 1.92929 1.91844 1.88604 1.89146 1.90371 -0.10592 3.02948 -1.59870 2.58680 0.53837 -0.11659 3.05012 -1.81051 0.32378 2.37495 1.17724 -1.03497 -3.07708 -2.06966 2.00132 -0.04079 1.57447 -0.54796 -2.56413 -1.46027 2.70049 0.68432 -1.33688 2.86371 0.80253 1.70037 -0.38222 -2.44340 3.06328 0.95987 -1.13748 -0.97659 -3.08000 1.10584 1.05431 -1.04910 3.13674 -3.00238 -0.90104 1.20721 1.05701 -3.12483 -1.01658 -0.97667 1.12468 -3.05026 1.30763 -2.88194 -0.83068 -2.84309 -0.74948 1.30179 -0.84674 1.24687 -2.98505 2.93717 -0.21092 -1.22034 1.91475 0.75077 -2.39732 -2.94947 0.21817 1.21996 -1.89558 -0.78057 2.38707 -1.00156 1.09887 -3.09236 1.00919 3.10962 -1.08161 -3.10569 -1.00527 1.08668 -1.04751 1.04299 -3.13774 3.13989 -1.05279 1.04966 0.96824 3.05875 -1.12199 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000055 0.000009 0.004429 0.001098 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.870074e-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 1 1 2 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 14 14 14 15 15 15 16 16 16 17 17 17 12 14 13 15 12 13 6 7 8 10 11 18 9 19 20 12 21 22 13 23 24 25 26 27 28 29 30 16 31 32 17 33 34 35 36 37 38 39 40 1.3982 1.4951 1.3957 1.4952 1.2525 1.2553 1.4815 1.4632 1.4467 1.5526 1.5529 1.1089 1.5578 1.1071 1.1086 1.5454 1.1069 1.1095 1.519 1.1103 1.1017 1.1062 1.1044 1.1063 1.1064 1.1035 1.1067 1.5315 1.102 1.1044 1.5315 1.1042 1.1028 1.1034 1.1033 1.1061 1.1036 1.1034 1.1064 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 13 6 6 7 5 5 5 10 10 11 5 5 5 9 9 19 5 5 5 12 12 21 7 7 7 13 13 23 6 6 6 25 25 26 6 6 6 28 28 29 1 1 3 2 2 4 1 1 1 16 16 31 2 2 2 17 17 33 14 14 14 35 35 36 15 15 15 38 38 39 1 2 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 14 15 7 8 8 10 11 18 11 18 18 9 19 20 19 20 20 12 21 22 21 22 22 13 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 3 8 8 4 9 9 16 31 32 31 32 32 17 33 34 33 34 34 35 36 37 36 37 37 38 39 40 39 40 40 117.24 117.6208 120.9909 118.6282 120.1053 112.0029 114.0558 105.3538 110.7185 107.2261 106.9781 117.5098 108.3288 108.9115 107.2129 107.8055 106.5572 116.3203 109.8257 111.7376 105.2131 106.516 106.6136 113.9776 109.2953 111.2881 107.2411 108.0646 106.6445 110.6637 110.6262 111.2692 108.6831 107.3879 108.0948 110.3328 110.3462 111.0015 108.9108 107.2943 108.8747 123.5294 109.0512 127.4181 123.5008 110.0082 126.4733 109.8735 104.0848 108.5682 112.0833 111.7157 110.1931 108.8983 108.5152 104.7627 112.1081 112.1798 110.0485 110.829 110.792 109.9112 108.3774 108.3979 108.4593 110.8141 110.5386 109.9141 108.0601 108.3756 109.0777 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 14 14 12 12 12 15 15 13 13 13 7 7 7 8 8 8 6 6 6 8 8 8 6 6 6 7 7 7 5 5 5 11 11 11 18 18 18 5 5 5 10 10 10 18 18 18 5 5 5 19 19 19 20 20 20 5 5 21 21 22 22 7 7 23 23 24 24 1 1 1 31 31 31 32 32 32 2 2 2 33 33 33 34 34 1 1 1 1 1 2 2 2 2 2 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 14 14 14 14 14 14 14 14 14 15 15 15 15 15 15 15 15 12 12 14 14 14 13 13 15 15 15 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 9 9 9 9 9 9 9 9 9 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 3 8 16 31 32 4 9 17 33 34 10 11 18 10 11 18 9 19 20 9 19 20 12 21 22 12 21 22 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 13 23 24 13 23 24 13 23 24 1 3 1 3 1 3 2 4 2 4 2 4 35 36 37 35 36 37 35 36 37 38 39 40 38 39 40 38 39 -6.0789 173.5456 -91.5827 148.2288 30.8604 -6.7013 174.7443 -103.6409 18.646 136.1699 67.3984 -59.3458 -176.3584 -118.6255 114.6304 -2.3822 90.2368 -31.3645 -146.8845 -83.651 154.7477 39.2277 -76.6226 164.0664 45.9708 97.4085 -21.9025 -139.9981 175.5214 55.0064 -65.1682 -55.9513 -176.4663 63.3591 60.4164 -60.0985 179.7268 -172.0349 -51.6341 69.1588 60.5561 -179.0431 -58.2502 -55.9651 64.4357 -174.7714 74.9448 -165.0946 -47.5706 -162.8791 -42.9185 74.6055 -48.4957 71.4649 -171.0111 168.2488 -12.1453 -69.9717 109.6342 42.9632 -137.4308 -169.024 12.475 69.8658 -108.6352 -44.7594 136.7396 -57.4465 62.903 -177.2453 57.7617 178.1113 -62.037 -178.0056 -57.6561 62.1956 -60.0507 59.7242 -179.8142 179.8597 -60.3654 60.0963 55.4437 175.2186 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1326999999999 AuxInfo=1/0/N:17,16,10,11,15,14,9,7,8,6,13,12,5,4,3,2,1/E:(3,4)/CRV:11.3,12.3,14.1,15.1/rA:40OOO1O1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s6;s6;s1s3s8;s2s4s9;s1;s2;s14;s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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3.555715 2.290637 0.000000 2.487997 5.758599 3.248708 4.194245 2.124403 2.735367 3.373358 1.109521 4.436807 3.573528 4.042737 2.143405 4.585735 3.962099 6.448667 4.854851 6.545382 2.334939 4.056704 3.460311 1.777237 0.000000 6.123140 2.701007 4.571001 3.091561 3.489036 4.319207 2.191455 4.394467 1.110257 4.953407 4.185964 4.856636 2.130684 6.998024 4.125507 7.073002 5.103831 5.260597 2.380393 2.575472 4.313406 5.401115 0.000000 5.199206 2.516609 3.257088 3.232899 2.806507 3.292900 2.210604 3.718858 1.101720 4.320227 2.775690 3.825175 2.135200 5.960794 3.939884 6.305438 4.389834 4.104527 2.611321 3.095690 4.046565 4.705729 1.774031 0.000000 6.348309 7.374549 5.648737 6.855365 3.468880 2.201474 4.215219 4.478498 5.272279 1.106239 2.776596 5.393828 6.455746 7.566974 8.628064 8.653081 8.762019 2.503951 3.754980 4.958943 5.306452 4.324202 5.826190 5.029413 0.000000 5.631217 7.079702 5.419979 6.031655 2.749597 2.199651 3.494703 3.539307 4.904614 1.104447 3.518618 4.824098 5.920045 7.029224 8.251395 7.969729 8.568223 2.500365 3.179271 3.884914 4.127628 3.255624 5.477337 5.034764 1.796196 0.000000 6.388363 6.416379 5.516790 5.876910 2.838130 2.209174 2.976020 4.140968 4.098725 1.106257 2.845372 5.274295 5.426825 7.684479 7.769224 8.507687 8.193773 3.094691 2.212497 3.650841 4.693747 4.311197 4.429289 4.095339 1.782975 1.789572 0.000000 5.794277 6.071805 4.332579 6.256396 3.484889 2.197663 4.207679 4.447950 4.532189 2.808454 1.106374 4.651834 5.568828 6.639154 7.249666 7.722374 7.080975 2.466250 4.080911 5.252018 5.431204 4.684913 5.219257 3.804342 2.574297 3.804426 3.216745 0.000000 4.607456 4.421189 2.728569 4.750211 2.759970 2.195695 3.383880 3.510245 3.296159 3.516211 1.103518 3.336158 4.029768 5.314280 5.501746 6.217242 5.289231 2.521477 3.682083 4.411756 4.406364 4.083626 4.163589 2.490036 3.800578 4.366040 3.846037 1.798109 0.000000 5.915296 4.858477 4.192334 5.216877 2.902323 2.206466 2.989289 4.180799 3.077230 2.800296 1.106748 4.574749 4.354473 6.841781 6.214757 7.631705 6.371512 3.089205 2.721774 4.088848 4.916027 4.753410 3.564738 2.375833 3.096703 3.831708 2.640849 1.782409 1.798008 0.000000 2.062027 6.716895 3.734383 5.633989 5.699712 6.188743 6.725782 4.436253 6.926037 7.486959 6.719518 3.274669 6.212491 1.102049 6.496444 2.197500 5.800440 5.493938 7.696186 6.832674 4.701605 4.333960 7.991815 6.933690 7.978738 7.424455 8.273585 7.200193 6.054912 7.600343 0.000000 2.122946 5.368583 2.403418 4.841682 5.036690 5.459551 5.933610 4.071147 5.811662 6.933402 5.618138 2.567365 5.110708 1.104434 5.198199 2.194739 4.311281 4.934837 6.895990 6.251604 4.498349 4.339704 6.871468 5.627456 7.410282 7.130038 7.608704 6.137044 4.765786 6.426495 1.809576 0.000000 5.083094 2.122119 4.144109 2.329192 5.497386 6.670932 5.028300 5.159598 4.020491 7.919334 6.668424 4.544454 2.527107 5.104466 1.104231 4.284001 2.199502 7.020780 5.982294 4.921581 4.733722 6.164854 4.395571 4.411825 8.805735 8.209784 7.910714 7.685653 5.957050 6.675204 6.158211 5.121325 0.000000 6.531898 2.071712 5.082451 3.650415 6.425629 7.410136 5.768689 6.412188 4.406441 8.630147 7.054755 5.787468 3.231275 6.475802 1.102806 5.778418 2.199303 7.893676 6.537259 5.862481 6.144330 7.481748 4.492354 4.548104 9.437272 9.104086 8.477208 8.017413 6.310512 6.862383 7.556397 6.241409 1.808434 0.000000 2.719421 5.898661 4.208600 4.477727 5.938740 6.937276 6.497816 4.629704 6.517456 8.203231 7.553461 3.705510 5.402443 2.182821 5.352851 1.103407 5.060349 6.580868 7.584491 6.269326 4.304632 4.876067 7.413673 6.845925 8.960398 8.073529 8.750532 8.320730 6.889641 8.179160 2.539644 3.109959 4.657725 6.313419 0.000000 2.762532 4.323153 3.100854 3.442503 5.309858 6.298735 5.681516 4.282057 5.331630 7.702888 6.600253 3.102345 4.105044 2.182307 3.696467 1.103345 3.276558 6.122566 6.778173 5.636450 4.082332 4.877523 6.203643 5.533517 8.459316 7.802585 8.128197 7.426010 5.798964 7.110888 3.110650 2.534076 3.187311 4.685128 1.789562 0.000000 3.437937 5.978323 4.269057 5.225700 6.703918 7.508689 7.290642 5.547568 7.021109 8.932043 7.799436 4.241720 5.861293 2.173208 5.215060 1.106137 4.448340 7.112819 8.372032 7.282634 5.474014 5.885877 7.938563 7.109110 9.576685 8.987660 9.498201 8.476026 6.947544 8.454948 2.553928 2.550809 4.781938 6.113990 1.792058 1.792701 0.000000 5.804004 2.721452 3.994244 4.435755 6.182290 6.781258 6.015558 6.123387 4.737478 8.203882 6.129348 5.068738 3.843444 5.442489 2.182816 5.142440 1.103614 7.038052 6.800929 6.466533 6.262491 7.081636 5.222650 4.351832 8.794425 8.817181 8.277065 6.880472 5.145011 6.188367 6.466766 4.820794 3.113457 2.527355 6.031290 4.244736 5.289506 0.000000 4.092857 2.714557 2.643338 3.411641 5.153411 5.897511 5.253321 4.754789 4.319733 7.386434 5.602035 3.546444 3.229620 3.712865 2.179194 3.413784 1.103434 5.980755 6.208255 5.584449 4.858060 5.635567 5.082870 4.134990 8.043463 7.831887 7.628004 6.411882 4.624204 5.899999 4.767815 3.235334 2.552943 3.108968 4.306226 2.534736 3.718619 1.786219 0.000000 5.591663 3.427972 4.431589 4.413640 6.799894 7.632034 6.689188 6.387281 5.577889 9.085846 7.285737 5.235399 4.309536 4.979050 2.173500 4.218225 1.106441 7.767560 7.628313 6.887113 6.306584 7.285561 6.108688 5.483926 9.776036 9.524626 9.238660 8.102408 6.311137 7.460878 5.950961 4.600420 2.543316 2.570714 5.007409 3.318571 4.173976 1.792222 1.799964 0.000000 0.5190918 0.3469300 0.2494250 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= 210 211 211 211 211 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 11026 NPrTT= 55041 LenC2= 10113 LenP2D= 32281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.44D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -825.211825476198 -825.361595951146 -0.149770474948 -825.486431448310 -0.124835497164 -824.679690916691 0.806740531619 -825.568479917065 -0.888789000373 -825.640292074953 -0.071812157888 -825.650033974891 -0.009741899938 -825.650197282469 -0.000163307577 -825.650207521956 -0.000010239487 -825.650214076097 -0.000006554142 -825.650290195114 -0.000076119017 -825.650290467384 -0.000000272270 -825.650290436767 0.000000030617 -825.650290639287 -0.000000202520 -825.650290655772 -0.000000016485 -825.650290656120 -0.000000000347 -825.650290656161 -0.000000000042 -825.650290656212 -0.000000000051 -825.650290656 18 8.224495619368e+02 -4.582434924139e+03 1.607981674643e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 402653184 MDV= 127857229 LenX= 127857229 LenY= 127810132 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.68268894e-01 -5.56277846e-02 -1.33184826e-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 8 8 8 8 7 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 1 0.011864685 -0.010651050 -0.013658950 -0.005948840 -0.004306792 0.018962548 -0.037117596 0.029336446 0.051233249 0.018454514 0.010592800 -0.063548088 -0.005210610 -0.010069172 -0.013488617 0.005887026 0.005267980 0.006763292 0.009178234 -0.006986689 0.008112917 -0.007494599 0.005851820 -0.004014592 0.006765291 -0.002413948 0.014325731 0.001505141 -0.001398936 -0.004321480 0.005400177 0.000557958 0.004406080 0.028581670 -0.023975017 -0.052592605 -0.016770186 -0.011582453 0.053374899 0.009677993 -0.001906208 0.003108596 -0.009730003 -0.001700283 0.001611419 -0.005604785 0.008694966 -0.000299944 0.006465955 0.008103284 -0.002402211 -0.010243250 -0.002484923 0.001841597 0.001391116 0.006110273 -0.003156980 0.000329902 0.000849045 -0.000794876 0.004742983 -0.005523064 0.006908184 -0.001761318 -0.000231579 0.007903144 -0.002134114 0.002930529 -0.005964133 -0.006163597 -0.007062600 -0.009012620 0.005131728 -0.004619668 -0.000820565 0.000300434 0.005208624 -0.005500514 -0.006510141 -0.002201699 0.002587161 0.004221951 -0.005689078 -0.001595837 0.001316835 0.003349834 0.001858421 -0.005742551 -0.003828639 -0.001013580 0.000743808 0.005674726 0.004565064 0.001497843 0.002662080 0.001014164 -0.001590039 0.002475527 -0.001110558 -0.001538158 0.004781359 -0.005485601 0.002728114 -0.001376796 -0.004596520 -0.001403170 -0.000594704 0.001918971 0.004474881 0.003771331 0.002923048 -0.001566630 -0.000260109 0.004678629 0.000768506 -0.001174201 -0.002284580 -0.004899198 0.003819028 -0.002434261 0.063548088 0.012981441 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -825.670774058895 -825.670845959052 -0.000071900157 -825.670845174618 0.000000784433 -825.670978893670 -0.000133719052 -825.670977730285 0.000001163385 -825.670979429197 -0.000001698912 -825.670979451406 -0.000000022209 -825.670979468506 -0.000000017100 -825.670979470500 -0.000000001993 -825.670979470794 -0.000000000295 -825.670979470805 -0.000000000010 -825.670979471 11 8.216614418417e+02 -4.642160662422e+03 1.638424976877e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=279905004. IVT= 161190 IEndB= 161190 NGot= 402653184 MDV= 127857229 LenX= 127857229 LenY= 127810132 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.796563 -18.792731 -18.754857 -18.751436 -13.978723 -10.019798 -10.016196 -9.951886 -9.946464 -9.929216 -9.927091 -9.922412 -9.900060 -9.891031 -9.884196 -9.876827 -9.872054 -0.997686 -0.994381 -0.922145 -0.918900 -0.832957 -0.712639 -0.706549 -0.692638 -0.679798 -0.636975 -0.607315 -0.595519 -0.572412 -0.556118 -0.509351 -0.490852 -0.477740 -0.454318 -0.445293 -0.429951 -0.427046 -0.420057 -0.410239 -0.398427 -0.388912 -0.386971 -0.382455 -0.369718 -0.364966 -0.362633 -0.354842 -0.345177 -0.341901 -0.339381 -0.334486 -0.328158 -0.324856 -0.319773 -0.309636 -0.307754 -0.296183 -0.289888 -0.286908 -0.281982 -0.280275 -0.249187 -0.244019 -0.224557 -0.221189 -0.150379 -0.040941 -0.031290 0.054162 0.062042 0.072199 0.081338 0.093730 0.099280 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1.247347 1.263618 1.276668 1.306535 1.323793 1.342068 1.439065 1.472650 1.485086 1.696350 1.701852 1.749006 1.791209 22.381118 22.414391 22.492477 22.506032 22.508260 22.578889 22.614234 22.619344 22.629919 22.648706 22.666258 22.687447 31.531497 41.508636 41.520066 41.568532 41.583167 29.115882 29.115729 29.116703 29.116961 22.049366 15.957775 15.957091 15.959690 15.959487 15.956890 15.961345 15.959425 15.954876 15.956775 15.956679 15.956730 15.956482 2.483565 2.491984 2.807571 2.813227 1.761827 1.501741 1.493565 1.482706 1.510471 1.589526 1.347655 1.585014 1.573585 1.482329 1.538476 1.711077 1.571732 1.208907 1.296032 1.200491 1.365518 1.563988 1.576119 1.256938 1.384019 1.700321 1.647729 1.342896 1.222466 1.273068 1.180789 1.249378 1.281648 1.215247 1.295830 1.139626 1.362168 1.384090 1.501502 1.347826 1.370540 1.254343 1.925044 1.404927 1.776821 2.339889 2.351402 2.399017 2.396416 1.861791 2.198431 2.264998 2.113505 2.140861 1.321251 1.153179 1.097200 1.163981 1.060278 1.100254 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2.793486 2.748725 2.840332 2.813356 3.134335 3.263176 3.388458 5.036709 5.086677 5.350692 5.342089 57.407861 57.403383 57.406131 57.408324 57.407823 57.397893 57.384863 57.384526 57.380701 57.397500 57.380817 57.384094 80.071645 105.849642 105.848655 105.840263 105.840276 8.216614418417D+02 PT12393.500S 2018-04-13T01:31:11.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 O O O O N 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 H -0.263203 -0.254855 -0.230010 -0.242027 -0.114268 -0.063258 -0.364113 -0.544722 -0.566035 -0.709948 -0.710739 0.319813 0.276822 -0.266252 -0.268079 -0.687081 -0.683503 0.217856 0.212914 0.217635 0.289016 0.243526 0.249733 0.312358 0.219710 0.229536 0.224560 0.213683 0.240860 0.204011 0.217575 0.225510 0.223821 0.218566 0.228279 0.256453 0.219950 0.233377 0.254044 0.218483 0.00000 -10.01980 -10.01620 -9.95189 -9.94646 -9.92922 -9.92709 -9.92241 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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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 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 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13241 0.85929 0.95066 0.89815 1.18077 1.02476 1.20823 0.38157 0.21610 0.41474 1.13242 0.85927 0.95171 0.89841 1.20170 1.03356 1.17802 0.40820 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0.243778 0.227493 0.274097 0.209042 0.223953 0.202827 0.205171 0.257226 0.199134 0.222080 0.232037 0.234931 0.218976 0.231431 0.248489 0.210402 0.227980 0.261427 0.202588 0.00000 1.53560159e-01 2.48283920e-01 1.95925808e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.3903 0.6311 0.4980 0.8936 -98.0984 -89.8108 -109.1251 1.4638 0.0601 2.9205 0.9130 9.2007 -10.1137 1.4638 0.0601 2.9205 -9.0516 50.7162 52.2627 -2.7325 19.3324 20.5897 -0.7572 1.5641 24.8741 -7.8244 -2050.8103 -3432.0648 -727.2556 151.4824 153.2993 201.9760 -90.6786 120.8892 -73.6908 -831.0711 -486.8788 -719.8523 -4.7466 46.0570 52.1011 0 -825.6709795 7.691E-9 1.646E-5 0.6788173,6.8404609,-7.5192782,1.0882657,0.0446486,2.1713091 C01 [X(C12H23N1O4)] 0.1535602 0.2482839 0.1959258 @ 0.000001471 0.000016609 -0.000000439 0.000048675 -0.000043293 -0.000032936 0.000018570 -0.000004835 -0.000007104 0.000018772 0.000005273 -0.000012490 -0.000006843 0.000023706 -0.000025622 0.000003919 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0.000001300 -0.000009555 0.000000620 -0.000005332 -0.000004857 -0.000012778 -0.000001139 -0.000001374 0.000000152 0.000005642 0.000002379 -0.000000075 0.000005069 -0.000000562 -0.000007383 -0.000004772 0.000003958 -0.000005959 -0.000004165 0.000013567 -0.000002354 0.000001399 -0.000001189 0.000006368 222.1326999999999 AuxInfo=1/0/N:17,16,10,11,15,14,9,7,8,6,13,12,5,4,3,2,1/E:(3,4)/CRV:11.3,12.3,14.1,15.1/rA:40OOO1O1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s6;s6;s1s3s8;s2s4s9;s1;s2;s14;s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2073 CBGUSER 000289917 EM64L-G09RevD.01 13-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C12H23NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1326999999999 0 1 AuxInfo=1/0/N:17,16,10,11,15,14,9,7,8,6,13,12,5,4,3,2,1/E:(3,4)/CRV:11.3,12.3,14.1,15.1/rA:40OOO1O1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s6;s6;s1s3s8;s2s4s9;s1;s2;s14;s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-30256.inp" -scrdir="/scratch/" chk=000289917-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 000289917 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 16 16 16 16 14 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 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 1.0078250 0 0 0 0 2 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 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 (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| 0.000206 0.000050 0.098714 0.027319 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.669921e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1356.4032711756 216 500 216 67 67 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 40 40 40 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 0 222.1326999999999 AuxInfo=1/0/N:17,16,10,11,15,14,9,7,8,6,13,12,5,4,3,2,1/E:(3,4)/CRV:11.3,12.3,14.1,15.1/rA:40OOO1O1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s6;s6;s1s3s8;s2s4s9;s1;s2;s14;s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.296790 0.000000 2.336365 3.576412 0.000000 3.937330 2.336171 3.223092 0.000000 3.710931 4.444805 2.973093 3.434252 0.000000 4.417104 5.381529 3.511187 4.792671 1.481508 0.000000 4.702662 3.784945 3.689938 2.939262 1.463206 2.562849 0.000000 2.398731 4.657846 2.511854 3.161575 1.446744 2.518295 2.521439 0.000000 5.060680 2.388744 3.487184 2.479956 2.583303 3.494707 1.557810 3.398824 0.000000 5.698248 6.567790 5.041593 5.876255 2.515742 1.552594 3.192319 3.610241 4.389245 0.000000 5.132775 5.061709 3.556239 5.176755 2.546010 1.552947 3.161574 3.606617 3.443383 2.555029 0.000000 1.398223 4.256586 1.252532 3.150621 2.542434 3.294232 3.490920 1.545397 3.764516 4.695271 3.872401 0.000000 4.510336 1.395677 3.110739 1.255296 3.286764 4.438624 2.580203 3.478371 1.519016 5.545622 4.482748 3.423701 0.000000 1.495149 5.620158 2.791855 4.635493 4.998478 5.611431 5.894353 3.801659 5.947726 6.997084 6.045806 2.470681 5.163865 0.000000 5.431284 1.495157 4.028601 2.798961 5.526736 6.532345 5.034427 5.399113 3.789843 7.817937 6.276581 4.702803 2.473525 5.407903 0.000000 2.477443 5.352055 3.497956 4.314536 5.692752 6.575747 6.284207 4.496032 6.135120 7.956996 6.990104 3.282043 5.029554 1.531485 4.789008 0.000000 5.121245 2.462591 3.625476 3.694309 5.851656 6.643299 5.704128 5.591736 4.545707 8.078130 6.241449 4.525048 3.381459 4.752036 1.531515 4.247352 0.000000 3.911829 5.949427 3.394847 5.220475 2.072313 1.108891 3.433272 2.476898 4.333030 2.158681 2.155686 3.029739 5.029267 5.071744 6.935669 6.219209 6.854781 0.000000 5.677302 4.545350 4.609948 3.969440 2.094180 2.657925 1.107139 3.389239 2.161780 2.775869 3.159080 4.455452 3.480515 6.903895 5.904224 7.369291 6.604907 3.692529 0.000000 4.786697 4.066099 4.208691 2.671630 2.102686 3.409951 1.108552 2.669442 2.170667 3.870207 4.224826 3.783813 2.723870 6.026864 5.150387 6.234029 5.995410 4.143385 1.775991 0.000000 2.678640 4.545417 3.096548 2.602470 2.098710 3.433720 2.602750 1.106908 3.443295 4.334120 4.511780 2.123973 3.255795 4.033753 5.169687 4.375444 5.588529 3.535669 3.555715 2.290637 0.000000 2.487998 5.758600 3.248709 4.194245 2.124403 2.735367 3.373357 1.109522 4.436807 3.573528 4.042738 2.143406 4.585735 3.962099 6.448667 4.854851 6.545382 2.334939 4.056704 3.460312 1.777238 0.000000 6.123141 2.701008 4.571001 3.091562 3.489036 4.319206 2.191455 4.394468 1.110258 4.953406 4.185963 4.856636 2.130685 6.998024 4.125508 7.073003 5.103831 5.260597 2.380392 2.575472 4.313406 5.401115 0.000000 5.199207 2.516609 3.257089 3.232899 2.806507 3.292900 2.210604 3.718858 1.101720 4.320228 2.775690 3.825175 2.135201 5.960794 3.939884 6.305438 4.389833 4.104527 2.611321 3.095690 4.046565 4.705729 1.774030 0.000000 6.348309 7.374549 5.648738 6.855365 3.468880 2.201475 4.215220 4.478498 5.272279 1.106239 2.776596 5.393828 6.455746 7.566974 8.628064 8.653082 8.762019 2.503951 3.754981 4.958943 5.306453 4.324202 5.826190 5.029414 0.000000 5.631218 7.079703 5.419980 6.031656 2.749597 2.199651 3.494703 3.539307 4.904614 1.104447 3.518618 4.824099 5.920046 7.029224 8.251395 7.969729 8.568223 2.500365 3.179272 3.884914 4.127629 3.255624 5.477337 5.034764 1.796197 0.000000 6.388363 6.416379 5.516790 5.876910 2.838129 2.209173 2.976020 4.140968 4.098724 1.106257 2.845372 5.274295 5.426825 7.684479 7.769223 8.507687 8.193772 3.094691 2.212497 3.650840 4.693747 4.311197 4.429289 4.095339 1.782976 1.789572 0.000000 5.794277 6.071805 4.332580 6.256396 3.484889 2.197663 4.207679 4.447950 4.532188 2.808454 1.106374 4.651834 5.568828 6.639154 7.249665 7.722375 7.080974 2.466250 4.080911 5.252018 5.431204 4.684913 5.219256 3.804342 2.574297 3.804427 3.216744 0.000000 4.607457 4.421189 2.728570 4.750212 2.759970 2.195695 3.383880 3.510246 3.296159 3.516212 1.103518 3.336159 4.029768 5.314281 5.501746 6.217243 5.289231 2.521477 3.682082 4.411756 4.406365 4.083627 4.163589 2.490036 3.800578 4.366041 3.846036 1.798108 0.000000 5.915297 4.858478 4.192334 5.216877 2.902323 2.206465 2.989289 4.180799 3.077230 2.800296 1.106748 4.574749 4.354473 6.841781 6.214757 7.631706 6.371512 3.089204 2.721774 4.088848 4.916027 4.753410 3.564738 2.375834 3.096703 3.831708 2.640848 1.782408 1.798008 0.000000 2.062026 6.716895 3.734383 5.633988 5.699712 6.188743 6.725781 4.436252 6.926036 7.486959 6.719518 3.274669 6.212491 1.102048 6.496443 2.197500 5.800440 5.493938 7.696186 6.832674 4.701605 4.333960 7.991815 6.933690 7.978738 7.424456 8.273585 7.200193 6.054912 7.600343 0.000000 2.122945 5.368583 2.403418 4.841682 5.036690 5.459551 5.933609 4.071147 5.811662 6.933402 5.618138 2.567365 5.110707 1.104433 5.198199 2.194738 4.311281 4.934837 6.895990 6.251604 4.498349 4.339704 6.871468 5.627456 7.410281 7.130038 7.608704 6.137044 4.765787 6.426495 1.809575 0.000000 5.083094 2.122118 4.144108 2.329192 5.497387 6.670932 5.028300 5.159598 4.020490 7.919334 6.668424 4.544453 2.527106 5.104467 1.104230 4.284001 2.199502 7.020780 5.982293 4.921581 4.733721 6.164854 4.395571 4.411825 8.805734 8.209784 7.910714 7.685653 5.957050 6.675204 6.158211 5.121325 0.000000 6.531898 2.071712 5.082451 3.650415 6.425629 7.410136 5.768689 6.412188 4.406441 8.630147 7.054755 5.787468 3.231276 6.475802 1.102806 5.778418 2.199303 7.893676 6.537259 5.862481 6.144330 7.481749 4.492355 4.548104 9.437272 9.104087 8.477208 8.017413 6.310513 6.862383 7.556397 6.241410 1.808434 0.000000 2.719421 5.898661 4.208600 4.477727 5.938741 6.937276 6.497816 4.629704 6.517456 8.203232 7.553461 3.705510 5.402443 2.182821 5.352851 1.103407 5.060349 6.580869 7.584491 6.269327 4.304632 4.876068 7.413673 6.845925 8.960398 8.073530 8.750532 8.320730 6.889642 8.179160 2.539643 3.109959 4.657726 6.313419 0.000000 2.762532 4.323153 3.100853 3.442503 5.309858 6.298735 5.681515 4.282056 5.331630 7.702888 6.600253 3.102344 4.105044 2.182307 3.696466 1.103345 3.276558 6.122566 6.778173 5.636450 4.082331 4.877523 6.203643 5.533516 8.459315 7.802585 8.128196 7.426010 5.798964 7.110887 3.110649 2.534076 3.187312 4.685127 1.789562 0.000000 3.437937 5.978323 4.269057 5.225699 6.703918 7.508688 7.290641 5.547568 7.021109 8.932043 7.799436 4.241720 5.861292 2.173208 5.215059 1.106137 4.448340 7.112819 8.372032 7.282634 5.474014 5.885877 7.938563 7.109110 9.576685 8.987660 9.498201 8.476027 6.947545 8.454948 2.553928 2.550809 4.781938 6.113989 1.792058 1.792701 0.000000 5.804005 2.721453 3.994244 4.435756 6.182291 6.781259 6.015557 6.123387 4.737478 8.203882 6.129348 5.068738 3.843444 5.442489 2.182816 5.142441 1.103615 7.038052 6.800929 6.466534 6.262491 7.081637 5.222651 4.351833 8.794425 8.817182 8.277065 6.880472 5.145011 6.188368 6.466766 4.820795 3.113458 2.527355 6.031290 4.244736 5.289506 0.000000 4.092856 2.714557 2.643337 3.411641 5.153411 5.897510 5.253321 4.754789 4.319732 7.386433 5.602035 3.546442 3.229620 3.712865 2.179194 3.413784 1.103434 5.980754 6.208255 5.584449 4.858060 5.635567 5.082870 4.134990 8.043462 7.831887 7.628003 6.411882 4.624204 5.899999 4.767814 3.235334 2.552943 3.108969 4.306226 2.534735 3.718619 1.786220 0.000000 5.591663 3.427972 4.431588 4.413640 6.799894 7.632034 6.689187 6.387281 5.577889 9.085846 7.285737 5.235398 4.309536 4.979050 2.173501 4.218224 1.106442 7.767559 7.628313 6.887114 6.306584 7.285561 6.108689 5.483926 9.776036 9.524627 9.238660 8.102407 6.311137 7.460879 5.950960 4.600420 2.543317 2.570715 5.007409 3.318570 4.173976 1.792222 1.799964 0.000000 C12H23NO4 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 0 222.1326999999999 AuxInfo=1/0/N:17,16,10,11,15,14,9,7,8,6,13,12,5,4,3,2,1/E:(3,4)/CRV:11.3,12.3,14.1,15.1/rA:40OOO1O1NCCCCCCC3C3CCCCHHHHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s5;s5;s7;s6;s6;s1s3s8;s2s4s9;s1;s2;s14;s15;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s14;s14;s15;s15;s16;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5190918 0.3469300 0.2494250 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= 11026 NPrTT= 55041 LenC2= 10113 LenP2D= 32281. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 216 RedAO= T EigKep= 3.44D-03 NBF= 216 NBsUse= 216 1.00D-06 EigRej= -1.00D+00 NBFU= 216 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= 212 212 212 212 212 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -825.226046022597 -825.367326647152 -0.141280624555 -825.450810642789 -0.083483995637 -824.825315030466 0.625495612323 -825.620656350136 -0.795341319670 -825.668489524326 -0.047833174191 -825.670706006357 -0.002216482031 -825.670825783462 -0.000119777105 -825.670861869942 -0.000036086480 -825.670869636349 -0.000007766407 -825.670956309797 -0.000086673447 -825.670956768792 -0.000000458996 -825.670956674588 0.000000094205 -825.670956815341 -0.000000140753 -825.670956834410 -0.000000019068 -825.670956834701 -0.000000000291 -825.670956834740 -0.000000000039 -825.670956834760 -0.000000000020 -825.670956835 18 8.216615811638e+02 -4.642160682211e+03 1.638424873037e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=279905368. IVT= 161554 IEndB= 161554 NGot= 402653184 MDV= 127856865 LenX= 127856865 LenY= 127809768 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= 23436 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 402652564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=279755454. 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= 23436 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 9.98D-15 1.00D-09 XBig12= 1.53D+02 4.43D+00. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 9.98D-15 1.00D-09 XBig12= 7.14D+01 1.79D+00. 120 vectors produced by pass 2 Test12= 9.98D-15 1.00D-09 XBig12= 1.16D-01 3.96D-02. 120 vectors produced by pass 3 Test12= 9.98D-15 1.00D-09 XBig12= 3.13D-05 4.42D-04. 57 vectors produced by pass 4 Test12= 9.98D-15 1.00D-09 XBig12= 2.30D-09 5.43D-06. 4 vectors produced by pass 5 Test12= 9.98D-15 1.00D-09 XBig12= 1.71D-13 3.61D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 541 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 151.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 176.772 -5.029 147.836 -3.726 -7.048 128.408 239.545 -9.438 246.254 -4.668 -37.647 235.765 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2879.700S 2018-04-13T01:43:21.000+02:00 -18.79657 -18.79273 -18.75488 -18.75143 -13.97870 -10.01979 -10.01621 -9.95188 -9.94646 -9.92922 -9.92708 -9.92241 -9.90006 -9.89103 -9.88420 -9.87682 -9.87205 -0.99769 -0.99438 -0.92215 -0.91890 -0.83296 -0.71264 -0.70655 -0.69264 -0.67980 -0.63698 -0.60731 -0.59552 -0.57241 -0.55612 -0.50935 -0.49085 -0.47774 -0.45432 -0.44529 -0.42995 -0.42705 -0.42006 -0.41024 -0.39843 -0.38891 -0.38697 -0.38246 -0.36972 -0.36497 -0.36263 -0.35484 -0.34518 -0.34190 -0.33938 -0.33449 -0.32816 -0.32486 -0.31977 -0.30964 -0.30776 -0.29618 -0.28988 -0.28691 -0.28198 -0.28027 -0.24919 -0.24402 -0.22457 -0.22119 -0.15037 -0.04094 -0.03129 0.05416 0.06204 0.07221 0.08135 0.09373 0.09929 0.10101 0.11249 0.11703 0.12548 0.13119 0.13229 0.13674 0.13702 0.14251 0.14725 0.15549 0.15851 0.16221 0.16578 0.16960 0.17329 0.17729 0.17933 0.18463 0.19012 0.19199 0.19885 0.20113 0.20509 0.20879 0.21448 0.21761 0.22699 0.23419 0.24263 0.24702 0.25400 0.25767 0.26579 0.27029 0.27773 0.28666 0.29091 0.30023 0.31165 0.31370 0.32651 0.33188 0.33977 0.34742 0.35177 0.36251 0.36650 0.37882 0.38440 0.39137 0.39842 0.40607 0.40998 0.42093 0.42955 0.43657 0.44572 0.45379 0.46069 0.48020 0.49834 0.50754 0.51880 0.53468 0.54627 0.54979 0.56604 0.59071 0.62112 0.66537 0.71173 0.71871 0.74843 0.77773 0.79695 0.80776 0.82670 0.83189 0.83885 0.86483 0.87510 0.89091 0.89986 0.90324 0.91818 0.93011 0.94444 0.95932 0.97617 0.97905 0.98581 0.98659 1.01389 1.02240 1.03552 1.05815 1.06900 1.07633 1.08226 1.09138 1.09933 1.11732 1.12500 1.13945 1.15555 1.16188 1.17075 1.17882 1.20150 1.21357 1.24735 1.26363 1.27669 1.30654 1.32380 1.34207 1.43907 1.47266 1.48509 1.69638 1.70185 1.74900 1.79122 22.38112 22.41439 22.49248 22.50604 22.50826 22.57889 22.61423 22.61934 22.62992 22.64871 22.66626 22.68745 31.53151 41.50863 41.52007 41.56853 41.58315 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 O O O O N 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 H -0.266713 -0.263536 -0.275339 -0.283839 -0.091725 -0.024798 -0.378806 -0.524224 -0.491833 -0.681385 -0.697849 0.307273 0.299083 -0.266157 -0.265670 -0.659988 -0.665589 0.199165 0.204126 0.219486 0.275368 0.243814 0.227481 0.274096 0.209046 0.223948 0.202845 0.205151 0.257215 0.199107 0.222064 0.232015 0.234910 0.218980 0.231407 0.248460 0.210382 0.227977 0.261464 0.202592 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 O O O O N C C C C C C C C C C C C -0.266713 -0.263536 -0.275339 -0.283839 -0.091725 0.174366 0.044807 -0.005042 0.009744 -0.045546 -0.036377 0.307273 0.299083 0.187922 0.188220 0.030261 0.026444 0.00000 -2.20155545e-01 1.76552705e-01 2.09681075e-01 1.76771523e+02 -5.02852036e+00 1.47836225e+02 -3.72583471e+00 -7.04845614e+00 1.28407841e+02 -13.1822 -6.7648 0.0008 0.0009 0.0010 8.9077 19.7722 29.1436 31.4365 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 17.8131 28.0549 31.0095 41.3124 49.9777 68.1390 81.9373 89.5629 93.3406 106.5282 126.9497 156.9296 176.4349 205.9302 211.7063 229.3839 250.4333 267.7621 273.2345 310.1084 322.2464 326.7883 347.9257 380.9334 409.7435 429.1158 437.5603 499.8039 533.6538 538.6570 550.1929 620.6853 648.8614 715.2659 767.9072 787.2288 819.9596 821.5153 842.4731 863.0891 870.6479 901.7111 919.2754 926.7816 962.7274 971.7755 1004.6382 1012.5511 1037.3063 1079.1920 1093.9120 1099.8426 1111.4775 1123.1786 1126.5805 1146.3994 1154.9773 1160.4998 1180.0795 1207.9805 1214.1547 1273.5049 1274.0854 1292.5993 1298.5509 1323.6823 1337.2640 1351.0336 1353.5750 1364.4197 1366.4660 1372.2743 1383.6613 1392.4445 1396.5941 1402.5719 1421.4973 1426.0691 1450.8570 1457.6922 1461.4731 1461.7568 1465.6052 1467.2353 1469.8224 1478.6793 1481.4792 1489.6557 1493.3963 1634.1261 1639.1192 2960.0158 2969.4608 2969.7174 2975.7226 2983.4308 2985.3746 2988.1939 2991.5530 3023.4062 3025.5278 3030.2805 3034.8869 3059.0681 3070.3774 3082.1930 3083.3725 3087.1939 3087.6855 3088.8301 3090.9395 3091.3118 3111.0934 3114.8755 3.3826 2.8805 3.9684 5.1959 2.7909 3.6843 3.3612 3.3468 4.1365 5.3257 4.4105 2.9994 1.9018 1.4683 1.0645 1.5470 1.8277 2.3825 1.1817 2.0648 2.8860 3.1229 3.3299 2.8521 1.9698 2.9151 3.1223 2.8241 3.6542 2.5591 3.4427 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