Gaussian 09 GINC-KIMIK2076 CBGUSER 000051611 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 282.1861999999998 0 1 AuxInfo=1/0/N:22,21,15,17,12,19,14,13,10,11,16,7,9,8,20,18,6,5,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:41OOOONCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1;s7s8;s5s8;s6;s7;s9;s11;s11;s2s13;s12s16;s3s14;s15;s4s18s19;s3;s4;s6;s8;s10;s10;s5;s12;s13;s14;s15;s17;s1;s19;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-24892.inp" -scrdir="/scratch/" chk=000051611.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000051611 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 16 16 16 16 14 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 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 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 21 21 21 22 22 22 8 33 16 35 18 21 20 22 6 10 27 7 11 23 9 12 9 10 24 13 25 26 14 15 17 28 16 29 18 30 19 31 17 32 20 20 34 36 37 38 39 40 41 1.4259 0.9725 1.3614 0.9726 1.362 1.4263 1.3623 1.4263 1.4756 1.4565 1.0192 1.5227 1.5267 1.0998 1.4084 1.4054 1.5114 1.5306 1.0976 1.4041 1.0971 1.0969 1.3908 1.3909 1.3938 1.0874 1.3948 1.0878 1.3949 1.087 1.3948 1.0858 1.3913 1.0867 1.3949 1.3948 1.0845 1.0934 1.0946 1.0946 1.095 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 16 18 20 6 6 10 5 5 5 7 7 11 6 6 9 1 1 1 9 9 10 7 7 8 5 5 5 8 8 25 6 6 14 7 7 17 9 9 16 11 11 18 11 11 19 2 2 13 12 12 16 3 3 14 15 15 20 4 4 18 3 3 3 36 36 37 4 4 4 39 39 40 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 33 35 21 22 10 27 27 7 11 23 11 23 23 9 12 12 9 10 24 10 24 24 8 13 13 8 25 26 25 26 26 14 15 15 17 28 28 16 29 29 18 30 30 19 31 31 13 17 17 16 32 32 14 20 20 20 34 34 18 19 19 36 37 38 37 38 38 39 40 41 40 41 41 107.5314 108.9031 117.0383 117.0317 112.5335 110.23 110.44 113.0347 112.388 104.6905 114.3278 104.7628 106.6128 120.8747 119.6731 119.4499 109.8475 108.2192 108.12 113.2171 107.656 109.6693 120.3743 119.2192 120.3104 110.9802 111.2759 109.3544 111.1294 108.7646 105.132 119.7031 119.7032 120.5937 120.6358 120.2874 119.0767 120.72 120.0602 119.2186 119.7002 120.5637 119.7361 119.7037 122.1419 118.1476 119.9382 120.0348 120.0246 119.9386 119.2803 120.7802 119.4606 120.546 119.9934 119.9972 115.9716 124.0309 120.5202 119.4679 120.0118 108.2662 110.4898 110.6232 108.6632 108.6513 110.0841 107.1082 111.6153 111.621 106.8674 106.8671 112.3819 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 33 33 33 35 35 21 21 18 18 18 22 22 20 20 20 10 10 10 27 27 27 6 6 6 27 27 27 5 5 11 11 23 23 5 5 7 7 23 23 6 6 12 12 6 6 9 9 1 1 10 10 24 24 1 1 1 9 9 9 24 24 24 7 7 8 8 6 6 15 15 6 6 14 14 7 7 28 28 9 9 29 29 11 11 30 30 11 11 31 31 2 2 13 13 3 3 14 14 15 15 34 34 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 8 8 8 16 16 18 18 21 21 21 20 20 22 22 22 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 20 9 10 24 13 17 14 20 36 37 38 18 19 39 40 41 7 11 23 7 11 23 8 25 26 8 25 26 9 12 9 12 9 12 14 15 14 15 14 15 8 13 8 13 17 28 17 28 7 13 7 13 7 13 5 25 26 5 25 26 5 25 26 16 29 16 29 18 30 18 30 19 31 19 31 16 32 16 32 2 17 2 17 3 20 3 20 20 34 20 34 12 32 12 32 4 19 4 19 4 18 4 18 177.1762 -58.765 59.9568 -179.8139 -0.368 -90.0553 90.006 -179.6083 61.5047 -60.6579 -179.9926 0.0575 -179.9819 63.3696 -63.3307 -48.0984 83.147 -161.5343 -171.8676 -40.6222 74.6964 62.9063 -61.4009 -177.1034 -173.4412 62.2517 -53.4508 17.9191 -162.6437 -112.3543 67.0829 131.3112 -49.2516 83.3843 -96.5795 -146.0246 34.0115 -30.7651 149.271 -3.0174 -179.4648 177.5441 1.0967 -179.7371 0.3548 -0.2918 179.8001 137.6715 -45.9201 16.5722 -167.0193 -104.8197 71.5888 -167.6727 -43.2823 71.9864 -45.6587 78.7317 -165.9997 74.5934 -161.0162 -45.7476 -1.3072 178.3053 -177.757 1.8555 -179.9681 -0.0184 -0.0046 179.9452 179.978 0.9462 0.0145 -179.0173 -0.3293 -179.9971 179.5799 -0.0878 -179.8591 0.6948 0.5251 -178.9209 -179.9518 -0.0127 0.0981 -179.9629 -0.0072 -179.8085 179.0631 -0.7383 -179.3142 0.3485 0.1313 179.794 0.0088 179.9584 -179.9296 0.02 179.9401 -0.0101 -0.2753 179.7745 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 228 246 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12581 LenP2D= 39969. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 3.75D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 10 out of a maximum of 228 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00375 0.00498 0.00694 0.00827 0.01087 0.01260 0.01333 0.01351 0.01447 0.01488 0.01552 0.01969 0.02086 0.02092 0.02101 0.02123 0.02162 0.02168 0.02170 0.02179 0.02181 0.02182 0.02190 0.02196 0.02202 0.02211 0.02286 0.02601 0.03828 0.04693 0.05483 0.05519 0.05914 0.06257 0.06580 0.07456 0.08608 0.09008 0.10066 0.10232 0.10716 0.10785 0.10959 0.13605 0.15292 0.15447 0.15964 0.15990 0.15998 0.15999 0.16000 0.16002 0.16009 0.16019 0.16028 0.16058 0.16103 0.16402 0.16525 0.18001 0.19869 0.22160 0.22461 0.23086 0.23187 0.23608 0.23855 0.24497 0.24707 0.24778 0.25010 0.25152 0.27796 0.28432 0.29388 0.29677 0.30350 0.32177 0.33695 0.33829 0.33983 0.34035 0.34112 0.34210 0.34252 0.34266 0.34404 0.34456 0.35004 0.35089 0.35126 0.35184 0.35251 0.35310 0.35665 0.36190 0.39386 0.39862 0.40575 0.41527 0.41960 0.42696 0.44339 0.44471 0.44677 0.45859 0.46092 0.46761 0.46817 0.47087 0.48628 0.50103 0.51682 0.52858 0.53052 0.53903 0.55987 RFO step: Lambda=-1.78814738D-07. 1 2 3 0.00119518 0.00000159 0.00000000 0.00000148 0.00000020 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 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 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 2.78940 1.87187 2.66255 1.86959 2.65840 2.79179 2.66082 2.76827 2.82225 2.78761 1.94171 2.89054 2.91534 2.09523 2.68830 2.67354 2.87755 2.91452 2.10173 2.67007 2.10653 2.09088 2.67862 2.67505 2.66234 2.07181 2.66217 2.06453 2.66433 2.07302 2.66899 2.06923 2.67716 2.07465 2.70333 2.67345 2.06780 2.08013 2.09349 2.08212 2.07880 2.09280 2.09200 1.89534 1.93114 2.05843 2.04845 1.99952 1.93936 1.97032 1.92143 1.95614 1.85125 1.97140 1.88805 1.86953 2.13623 2.07669 2.07022 1.88437 1.95133 1.91882 1.93326 1.89567 1.87990 2.10233 2.09891 2.08171 1.87456 1.99963 1.89129 1.89891 1.91872 1.88026 2.07818 2.14095 2.06190 2.12235 2.07832 2.08244 2.09686 2.09368 2.09234 2.13110 2.11024 2.04179 2.10641 2.09365 2.08267 2.04159 2.14053 2.10106 2.07691 2.09896 2.10731 2.03483 2.16601 2.07908 2.10884 2.07773 2.09632 2.03729 2.16660 2.07892 1.82902 1.92572 1.93919 1.91585 1.93292 1.91947 1.83393 1.94533 1.94035 1.91471 1.91535 1.91273 2.93773 -1.21466 0.87244 3.13657 -0.00519 -2.29927 0.93007 3.10350 1.04230 -1.09138 3.06649 -0.04533 -3.10331 1.10718 -1.03243 -0.80523 1.40466 -2.84393 -3.06404 -0.85416 1.18044 1.19608 -0.91534 -3.01506 -2.84376 1.32801 -0.77171 0.21180 -2.94038 -1.98949 1.14151 2.22741 -0.92477 1.53821 -1.53152 -2.56239 0.65107 -0.48535 2.72812 -0.04287 3.12182 3.10927 -0.00923 -3.13032 -0.00136 0.00109 3.13006 2.54704 -0.61742 0.40515 -2.75931 -1.65610 1.46262 -3.03335 -0.85966 1.19554 -0.93086 1.24284 -2.98515 1.13997 -2.96952 -0.91433 0.00872 -3.10641 -3.11004 0.05801 -3.07152 0.08215 0.00147 -3.12805 3.06769 -0.10674 -0.00267 3.10609 0.00748 -3.13768 -3.12145 0.01658 3.14147 0.00003 -0.02657 3.11518 -3.06643 -0.00799 0.06353 3.12197 0.01066 3.12627 -3.09830 0.01731 3.13372 -0.00429 -0.00804 3.13714 -0.04605 3.06733 -3.09782 0.01556 3.09411 -0.01705 -0.02123 -3.13238 0.00010 -0.00002 0.00004 -0.00002 0.00005 -0.00003 0.00001 0.00006 0.00011 0.00005 0.00001 -0.00003 -0.00007 -0.00001 0.00001 -0.00001 -0.00003 -0.00003 -0.00003 0.00000 -0.00004 -0.00002 0.00001 -0.00003 -0.00001 -0.00001 -0.00003 -0.00001 -0.00004 -0.00001 -0.00001 0.00000 -0.00003 -0.00001 -0.00006 -0.00001 -0.00002 0.00001 -0.00002 -0.00001 0.00000 -0.00002 -0.00002 -0.00005 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00003 0.00000 0.00000 0.00002 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00003 0.00000 -0.00002 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 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0.00001 0.00009 0.00009 0.00005 0.00007 -0.00003 -0.00001 -0.00003 -0.00002 0.00002 0.00003 -0.00012 -0.00011 0.00005 0.00012 0.00016 -0.00006 0.00001 0.00005 0.00009 0.00016 0.00019 -0.00014 -0.00012 -0.00015 -0.00013 -0.00008 -0.00009 -0.00004 -0.00006 0.00024 -0.00007 0.00020 -0.00011 0.00002 -0.00001 0.00000 -0.00003 0.00020 0.00013 0.00018 0.00011 0.00024 -0.00003 0.00025 -0.00002 -0.00029 -0.00041 0.00001 -0.00011 -0.00015 -0.00012 -0.00007 -0.00005 0.00000 -0.00035 0.00029 -0.00006 -0.00016 0.00021 -0.00004 0.00034 0.00045 0.00000 0.00018 -0.00001 0.00012 -0.00030 0.00013 0.00017 0.00061 0.00025 0.00010 -0.00012 -0.00034 -0.00006 -0.00005 0.00002 -0.00013 -0.00014 -0.00014 0.00002 -0.00013 -0.00006 0.00002 -0.00004 -0.00005 -0.00001 -0.00009 -0.00002 -0.00011 -0.00003 -0.00010 0.00000 -0.00006 -0.00005 -0.00006 -0.00003 -0.00005 0.00003 -0.00004 -0.00002 -0.00004 -0.00004 -0.00003 -0.00038 -0.00018 0.00022 0.00003 -0.00016 -0.00050 -0.00026 0.00004 -0.00013 -0.00033 0.00010 0.00017 0.00013 0.00003 -0.00007 0.00003 -0.00010 -0.00019 -0.00019 0.00010 0.00009 0.00029 -0.00004 0.00000 0.00004 -0.00013 -0.00004 -0.00010 0.00009 0.00007 0.00011 0.00003 -0.00009 0.00005 -0.00002 -0.00006 0.00009 -0.00009 0.00004 0.00005 -0.00007 -0.00008 0.00015 -0.00003 -0.00007 0.00009 -0.00001 -0.00013 0.00014 -0.00006 0.00007 -0.00001 -0.00023 0.00017 0.00005 0.00002 0.00000 -0.00003 0.00004 -0.00003 -0.00002 0.00004 0.00015 0.00013 -0.00007 -0.00006 -0.00017 -0.00004 -0.00005 -0.00002 0.00003 0.00000 0.00007 -0.00028 -0.00034 -0.00023 -0.00004 0.00003 -0.00152 -0.00136 -0.00242 -0.00243 -0.00240 0.00128 0.00153 -0.00170 -0.00169 -0.00173 0.00017 0.00024 0.00014 0.00114 0.00121 0.00111 -0.00009 -0.00008 -0.00013 -0.00119 -0.00118 -0.00123 0.00005 -0.00030 0.00011 -0.00023 -0.00022 -0.00057 -0.00044 -0.00029 -0.00042 -0.00026 -0.00006 0.00009 -0.00035 -0.00036 -0.00001 -0.00001 0.00030 0.00026 -0.00003 -0.00007 0.00032 0.00032 0.00056 0.00056 0.00009 0.00010 -0.00024 -0.00032 -0.00008 -0.00042 -0.00050 -0.00027 -0.00008 -0.00016 0.00007 0.00002 0.00006 0.00001 0.00006 0.00028 0.00031 0.00013 0.00016 -0.00022 -0.00084 -0.00007 -0.00069 0.00007 0.00005 0.00011 0.00009 0.00009 0.00002 0.00005 -0.00002 0.00024 0.00009 0.00020 0.00006 -0.00021 -0.00043 0.00041 0.00019 -0.00014 -0.00012 -0.00007 -0.00005 -0.00030 -0.00054 -0.00013 -0.00037 0.00017 0.00043 0.00039 0.00065 2.78984 1.87187 2.66272 1.86958 2.65852 2.79149 2.66095 2.76845 2.82285 2.78786 1.94181 2.89042 2.91500 2.09517 2.68826 2.67356 2.87742 2.91437 2.10160 2.67009 2.10639 2.09082 2.67864 2.67501 2.66230 2.07180 2.66208 2.06450 2.66421 2.07299 2.66889 2.06922 2.67710 2.07460 2.70327 2.67342 2.06775 2.08016 2.09345 2.08210 2.07876 2.09275 2.09196 1.89496 1.93096 2.05865 2.04848 1.99936 1.93886 1.97006 1.92148 1.95601 1.85092 1.97150 1.88821 1.86966 2.13626 2.07662 2.07025 1.88427 1.95114 1.91863 1.93335 1.89576 1.88019 2.10230 2.09891 2.08175 1.87443 1.99959 1.89119 1.89900 1.91879 1.88037 2.07821 2.14086 2.06195 2.12233 2.07826 2.08253 2.09677 2.09372 2.09239 2.13103 2.11016 2.04193 2.10637 2.09358 2.08275 2.04158 2.14040 2.10120 2.07685 2.09903 2.10730 2.03460 2.16618 2.07913 2.10887 2.07773 2.09629 2.03733 2.16656 2.07891 1.82906 1.92587 1.93931 1.91578 1.93286 1.91930 1.83389 1.94529 1.94033 1.91474 1.91535 1.91280 2.93745 -1.21500 0.87221 3.13652 -0.00516 -2.30078 0.92871 3.10108 1.03987 -1.09379 3.06776 -0.04380 -3.10501 1.10549 -1.03417 -0.80505 1.40489 -2.84380 -3.06289 -0.85295 1.18155 1.19599 -0.91541 -3.01518 -2.84495 1.32683 -0.77294 0.21184 -2.94068 -1.98938 1.14128 2.22718 -0.92534 1.53776 -1.53181 -2.56280 0.65081 -0.48541 2.72821 -0.04322 3.12146 3.10926 -0.00924 -3.13002 -0.00110 0.00106 3.12998 2.54736 -0.61710 0.40571 -2.75875 -1.65601 1.46272 -3.03359 -0.85998 1.19545 -0.93128 1.24234 -2.98542 1.13989 -2.96968 -0.91425 0.00874 -3.10634 -3.11003 0.05807 -3.07124 0.08246 0.00159 -3.12789 3.06747 -0.10758 -0.00273 3.10540 0.00755 -3.13763 -3.12134 0.01667 3.14156 0.00005 -0.02652 3.11516 -3.06619 -0.00790 0.06374 3.12203 0.01045 3.12584 -3.09789 0.01750 3.13358 -0.00441 -0.00810 3.13709 -0.04635 3.06679 -3.09794 0.01519 3.09427 -0.01662 -0.02084 -3.13173 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000107 0.000019 0.006288 0.001195 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.471637e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 3 4 4 5 5 5 6 6 6 7 7 8 8 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 17 18 19 19 21 21 21 22 22 22 8 33 16 35 18 21 20 22 6 10 27 7 11 23 9 12 9 10 24 13 25 26 14 15 17 28 16 29 18 30 19 31 17 32 20 20 34 36 37 38 39 40 41 1.4761 0.9906 1.409 0.9893 1.4068 1.4774 1.408 1.4649 1.4935 1.4751 1.0275 1.5296 1.5427 1.1087 1.4226 1.4148 1.5227 1.5423 1.1122 1.4129 1.1147 1.1064 1.4175 1.4156 1.4089 1.0964 1.4088 1.0925 1.4099 1.097 1.4124 1.095 1.4167 1.0979 1.4305 1.4147 1.0942 1.1008 1.1078 1.1018 1.1001 1.1075 1.107 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 8 16 18 20 6 6 10 5 5 5 7 7 11 6 6 9 1 1 1 9 9 10 7 7 8 5 5 5 8 8 25 6 6 14 7 7 17 9 9 16 11 11 18 11 11 19 2 2 13 12 12 16 3 3 14 15 15 20 4 4 18 3 3 3 36 36 37 4 4 4 39 39 40 1 2 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 33 35 21 22 10 27 27 7 11 23 11 23 23 9 12 12 9 10 24 10 24 24 8 13 13 8 25 26 25 26 26 14 15 15 17 28 28 16 29 29 18 30 30 19 31 31 13 17 17 16 32 32 14 20 20 20 34 34 18 19 19 36 37 38 37 38 38 39 40 41 40 41 41 108.5952 110.646 117.9393 117.3675 114.5641 111.1172 112.8911 110.0901 112.0786 106.0686 112.9531 108.177 107.1163 122.3968 118.9858 118.6147 107.9662 111.8029 109.9402 110.7674 108.6138 107.7105 120.4549 120.2586 119.2734 107.4043 114.5706 108.363 108.7996 109.9345 107.731 119.0711 122.6673 118.1381 121.6017 119.0791 119.3153 120.1414 119.9592 119.8821 122.103 120.9078 116.9858 120.6882 119.9574 119.328 116.9746 122.6434 120.3821 118.998 120.2616 120.7401 116.587 124.1035 119.1225 120.8279 119.0452 120.1102 116.7282 124.1369 119.1134 104.7951 110.3354 111.1073 109.7699 110.7481 109.9777 105.0765 111.4594 111.1739 109.7048 109.7417 109.5914 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 33 33 33 35 35 21 21 18 18 18 22 22 20 20 20 10 10 10 27 27 27 6 6 6 27 27 27 5 5 11 11 23 23 5 5 7 7 23 23 6 6 12 12 6 6 9 9 1 1 10 10 24 24 1 1 1 9 9 9 24 24 24 7 7 8 8 6 6 15 15 6 6 14 14 7 7 28 28 9 9 29 29 11 11 30 30 11 11 31 31 2 2 13 13 3 3 14 14 15 15 34 1 1 1 2 2 3 3 3 3 3 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 11 11 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 8 8 8 16 16 18 18 21 21 21 20 20 22 22 22 6 6 6 6 6 6 10 10 10 10 10 10 7 7 7 7 7 7 11 11 11 11 11 11 9 9 9 9 12 12 12 12 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 19 19 19 19 17 17 17 17 20 20 20 20 20 20 20 9 10 24 13 17 14 20 36 37 38 18 19 39 40 41 7 11 23 7 11 23 8 25 26 8 25 26 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179.7448 -2.6386 175.745 -177.4919 0.8917 177.2792 -0.9767 -1.2163 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 282.1861999999998 AuxInfo=1/0/N:22,21,15,17,12,19,14,13,10,11,16,7,9,8,20,18,6,5,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:41OOOONCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1;s7s8;s5s8;s6;s7;s9;s11;s11;s2s13;s12s16;s3s14;s15;s4s18s19;s3;s4;s6;s8;s10;s10;s5;s12;s13;s14;s15;s17;s1;s19;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.092291 0.000000 8.309961 9.834678 0.000000 8.042032 9.525156 2.778982 0.000000 3.677290 6.425198 5.503786 6.380046 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13229 0.85950 0.94360 0.90428 1.34129 1.11175 1.01209 0.52150 0.33717 0.26250 1.13223 0.85949 0.94687 0.88106 1.16726 1.07347 1.24542 0.39374 0.26713 0.44697 1.13215 0.85961 0.93019 0.88865 1.08854 1.15583 1.24620 0.22754 0.31982 0.42330 1.13220 0.85947 0.93859 0.88154 1.15734 1.19485 1.12252 0.33455 0.34542 0.25745 1.15934 0.83092 0.83430 0.76877 1.06486 0.96212 1.02840 0.26314 0.17103 0.18344 1.17427 0.81387 0.72206 0.70081 0.88811 0.81031 0.93329 0.06786 0.09170 0.24147 1.17430 0.81378 0.74670 0.43329 0.87338 0.88862 0.85438 -0.07014 -0.03793 0.05518 1.17434 0.81396 0.74208 0.57473 0.91343 0.93197 0.74523 0.12557 0.20927 0.00028 1.17433 0.81379 0.75315 0.41857 0.89430 0.87112 0.84357 -0.10927 -0.02227 0.05146 1.17426 0.81412 0.73064 0.64709 0.88637 0.94177 0.83673 0.12280 0.21380 0.15776 1.17433 0.81389 0.75249 0.36033 0.90638 0.83191 0.88100 -0.16996 0.08737 -0.17175 1.17434 0.81399 0.75194 0.52827 0.89869 0.88877 0.84693 0.16005 0.09077 0.22957 1.17426 0.81399 0.74502 0.56247 0.91349 0.88380 0.86106 0.20700 0.14155 0.21558 1.17430 0.81395 0.74677 0.55936 0.92329 0.83642 0.89626 0.13013 0.26326 0.25253 1.17432 0.81388 0.74905 0.56876 0.94117 0.81880 0.88163 0.16304 0.17668 0.14846 1.17437 0.81398 0.77716 0.26744 0.80664 0.88228 0.88288 0.02747 -0.01900 0.05475 1.17427 0.81408 0.74328 0.54065 0.89983 0.90498 0.85933 0.12928 0.21058 0.18327 1.17429 0.81388 0.76423 0.29399 0.84067 0.88828 0.86354 -0.00396 0.10745 0.00502 1.17426 0.81401 0.74634 0.52821 0.91665 0.85069 0.89748 0.01845 0.24202 0.19288 1.17433 0.81385 0.77403 0.28580 0.82649 0.85330 0.90793 0.04641 0.11444 0.01796 1.17431 0.81432 0.74888 0.66981 0.89901 0.79678 0.96269 0.15904 0.10370 0.20148 1.17427 0.81429 0.74873 0.67933 0.98746 0.88880 0.79149 0.24011 0.14460 0.09477 0.52065 0.23335 0.52176 0.25124 0.51876 0.24700 0.52185 0.26678 0.51178 0.22267 0.51986 0.22992 0.51247 0.20721 0.51679 0.21592 0.51899 0.21278 0.51917 0.26069 0.49977 0.15878 0.51971 0.22738 0.49421 0.15272 0.51735 0.24825 0.51982 0.27189 0.51811 0.25451 0.51655 0.23230 0.51688 0.26214 0.51637 0.25770 -1.8492 0.7092 1.4631 2.4623 -135.2493 -107.3826 -124.7131 -6.4563 -14.1323 4.1827 -12.8009 15.0657 -2.2648 -6.4563 -14.1323 4.1827 -52.5127 -22.6193 2.8620 30.4935 14.2319 11.2143 -11.8763 -8.7281 13.7421 71.4238 -7801.2460 -1566.2471 -1084.2119 -150.3937 -244.6260 -73.8938 122.8810 -44.8081 20.6627 -1244.1355 -1408.5782 -393.0402 13.4966 -37.5023 45.4649 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 282.1861999999998 AuxInfo=1/0/N:22,21,15,17,12,19,14,13,10,11,16,7,9,8,20,18,6,5,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:41OOOONCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1;s7s8;s5s8;s6;s7;s9;s11;s11;s2s13;s12s16;s3s14;s15;s4s18s19;s3;s4;s6;s8;s10;s10;s5;s12;s13;s14;s15;s17;s1;s19;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.967106 0.000000 8.665567 9.954145 0.000000 8.493828 9.771450 2.854631 0.000000 3.755676 6.459387 5.586107 6.473172 0.000000 4.313406 5.774255 4.942857 5.805551 1.493468 0.000000 3.689617 4.244914 6.154799 6.618976 2.477810 1.529610 0.000000 1.476085 4.933622 7.640834 7.884424 2.432226 3.014527 2.557035 0.000000 2.425730 3.706924 7.340886 7.554825 2.825386 2.587506 1.422589 1.522734 0.000000 2.499719 6.175689 6.496867 6.823111 1.475138 2.497631 2.849668 1.542295 2.522466 0.000000 5.099778 6.513747 3.719762 4.265682 2.518438 1.542732 2.561298 4.060566 3.635983 3.229095 0.000000 4.805492 3.745328 6.372014 6.787811 3.787281 2.537456 1.414779 3.843507 2.439906 4.250396 3.165548 0.000000 2.791360 2.402173 8.491791 8.493133 4.234467 3.877651 2.458837 2.533617 1.412939 3.810136 4.810061 2.812242 0.000000 6.411503 7.784443 2.396283 3.708894 3.337417 2.552315 3.799601 5.307448 4.967372 4.298990 1.417467 4.220411 6.162252 0.000000 4.915743 6.326672 4.236727 3.772268 3.381155 2.596417 3.027040 4.244232 3.796042 3.513219 1.415574 3.514950 4.760791 2.430147 0.000000 4.166372 1.408959 8.634248 8.612285 5.104479 4.366177 2.837214 3.832889 2.445402 4.942493 5.146638 2.434549 1.408759 6.416462 5.077117 0.000000 5.015548 2.479024 7.669067 7.822664 4.934666 3.849386 2.464832 4.357006 2.834757 5.130850 4.470137 1.408852 2.451612 5.579144 4.548709 1.416691 0.000000 7.372253 8.736576 1.406764 2.416797 4.574516 3.868139 4.986973 6.425617 6.103828 5.331113 2.474105 5.282901 7.230531 1.409901 2.834845 7.423200 6.554027 0.000000 6.097802 7.451032 3.769652 2.493944 4.599248 3.888900 4.414088 5.565443 5.180286 4.706687 2.457520 4.726743 6.064150 2.805101 1.412370 6.286032 5.689282 2.453007 0.000000 7.239409 8.585309 2.506418 1.408046 5.106142 4.400311 5.238653 6.539631 6.194832 5.508921 2.859854 5.494634 7.188599 2.448971 2.458486 7.364651 6.599192 1.430541 1.414727 0.000000 9.488176 11.206991 1.477352 2.924739 6.495808 6.091354 7.364385 8.560699 8.442421 7.271716 4.836871 7.707687 9.637925 3.596775 5.169970 9.885739 9.001468 2.471651 4.464367 3.110352 0.000000 8.768006 9.929861 4.315797 1.464908 7.328455 6.667612 7.251132 8.383003 8.032322 7.430955 5.147917 7.366499 8.814543 4.900952 4.289364 8.898821 8.218271 3.750313 2.878846 2.454576 4.293517 0.000000 5.218980 6.211126 4.849414 6.201490 2.091990 1.108746 2.151079 3.822937 3.324859 3.390226 2.148529 2.762374 4.510532 2.622522 3.433486 4.822122 4.113937 4.022837 4.590812 4.839830 6.091377 7.212437 0.000000 2.129683 5.285840 8.203746 8.740277 2.692445 3.464598 3.096564 1.112189 2.153327 2.158533 4.742169 4.328278 2.991212 5.864864 5.159207 4.258336 4.810538 7.087292 6.505277 7.370508 9.140767 9.340045 4.019805 0.000000 2.665576 6.261742 6.187222 6.081001 2.187729 2.783014 3.090894 2.174712 2.851933 1.114727 2.986411 4.364740 4.018692 4.117614 2.839740 5.060749 5.214524 4.922010 3.895551 4.834274 6.882446 6.540095 3.828621 3.075072 0.000000 2.829333 7.074674 7.033083 7.426770 2.104431 3.428337 3.910155 2.183236 3.476175 1.106445 4.109793 5.321752 4.676851 4.994511 4.416064 5.903932 6.182954 5.962114 5.475282 6.179837 7.649230 8.047780 4.186391 2.440738 1.793902 0.000000 4.564441 7.464120 5.079453 6.192788 1.027510 2.095698 3.381663 3.344089 3.841584 2.100233 2.670807 4.596561 5.253482 3.079029 3.634675 6.096201 5.832862 4.220649 4.637378 4.898252 5.847682 7.162099 2.447030 3.542439 2.632531 2.348902 0.000000 5.772513 4.639863 5.704440 6.328973 4.152370 2.715563 2.170557 4.724182 3.432482 4.870624 3.025701 1.096356 3.908520 3.768547 3.541638 3.427451 2.167806 4.756302 4.570313 5.098024 7.110111 7.016456 2.643336 5.183725 4.941803 5.925800 4.785545 0.000000 2.466704 2.610603 9.407713 9.287547 4.860456 4.759463 3.447906 2.730697 2.175244 4.170828 5.695042 3.904466 1.092502 7.071977 5.549512 2.170656 3.439781 8.117235 6.814690 8.005510 10.488581 9.524872 5.441300 3.080677 4.383580 4.862258 5.866200 5.000624 0.000000 6.885791 8.205648 2.553715 4.558779 3.430648 2.762291 4.125282 5.637267 5.337562 4.654056 2.193180 4.533847 6.569991 1.096995 3.436328 6.819128 5.934572 2.143565 3.901548 3.426434 3.772023 5.851915 2.404836 6.004882 4.713799 5.256136 3.045767 4.002712 7.497454 0.000000 4.123833 5.495364 5.330444 4.658045 3.500534 2.819385 2.725881 3.675675 3.157150 3.263036 2.179654 3.253423 3.944581 3.428384 1.094989 4.322848 4.034819 3.929408 2.169976 3.442840 6.247237 4.925162 3.803430 4.693630 2.510123 4.230557 3.994328 3.584695 4.648935 4.353671 0.000000 6.079370 2.748608 8.060058 8.189592 5.913771 4.716577 3.456184 5.454785 3.932594 6.193601 5.184956 2.179241 3.449469 6.155405 5.236914 2.191415 1.097858 7.030275 6.229944 7.059385 9.436104 8.544605 4.844070 5.883657 6.235750 7.256461 6.764203 2.498970 4.350729 6.486410 4.800186 0.000000 0.990552 5.847861 9.149178 9.033449 4.087444 4.915868 4.492693 2.022997 3.279946 2.754398 5.718299 5.691119 3.701825 6.947862 5.593551 5.098160 5.958563 7.898732 6.721566 7.803348 9.875322 9.326377 5.783195 2.329512 3.024047 2.680114 4.766615 6.628982 3.270536 7.368709 4.883141 7.030516 0.000000 6.307204 7.580960 4.675421 2.762595 5.410163 4.760363 5.056411 6.017143 5.636747 5.271865 3.440027 5.308625 6.351437 3.899150 2.166283 6.546873 6.071585 3.449335 1.094235 2.179908 5.203247 2.549676 5.548486 7.037935 4.325054 6.014907 5.518267 5.251943 7.004775 4.995636 2.480010 6.569059 6.936979 0.000000 5.889169 0.989343 10.115817 9.934079 7.067828 6.218440 4.714730 5.761959 4.427453 6.917349 6.862999 3.931954 3.240787 8.053193 6.682616 1.986694 2.536081 8.952160 7.727293 8.801641 11.415470 10.077568 6.557169 6.121277 6.970497 7.867655 8.046995 4.655526 3.581094 8.460358 5.922670 2.383388 6.792496 7.849485 0.000000 10.431612 12.005081 2.055428 3.841771 7.264279 6.838430 8.139829 9.431135 9.281907 8.156104 5.678110 8.412470 10.483016 4.341546 6.138466 10.678233 9.720195 3.341441 5.483908 4.108512 1.100758 5.173591 6.688630 9.942711 7.849610 8.514879 6.579037 7.728279 11.367821 4.292036 7.228296 10.095934 10.814639 6.235825 12.170721 0.000000 9.110468 11.309226 2.132456 3.423970 6.113143 5.965050 7.326637 8.211218 8.288440 6.821204 4.818585 7.865937 9.556481 3.666856 5.192633 9.958997 9.193547 2.771178 4.606859 3.415578 1.107827 4.716851 6.030551 8.748926 6.465601 7.054768 5.355121 7.388853 10.339176 3.805607 6.230923 9.741011 9.397085 5.356573 11.608952 1.806624 0.000000 9.744999 11.392223 2.137504 2.249317 7.060151 6.599841 7.754157 8.942608 8.787203 7.677625 5.207099 8.042691 9.911932 4.129304 5.248856 10.122963 9.259539 2.799998 4.281788 2.913494 1.101811 3.453203 6.731168 9.624495 7.141839 8.090397 6.487123 7.467619 10.739411 4.532109 6.281705 9.658556 10.159848 4.822814 11.579625 1.812448 1.809786 0.000000 9.851530 10.972914 4.735502 2.048022 8.321301 7.668644 8.303412 9.460937 9.119138 8.467628 6.133453 8.379277 9.904970 5.732774 5.358552 9.956974 9.233343 4.462823 3.951958 3.331408 4.459207 1.100054 8.149356 10.404778 7.587217 9.044821 8.088413 7.963374 10.622142 6.602829 6.022428 9.505853 10.389553 3.643524 11.083933 5.192438 4.966482 3.457296 0.000000 8.299829 9.900767 4.871041 2.135287 7.168802 6.692757 7.255574 8.057636 7.867195 7.074184 5.234771 7.538708 8.655501 5.166580 4.238856 8.884268 8.365709 4.146881 2.878113 2.794681 4.750968 1.107460 7.367411 9.045226 6.104999 7.602120 7.003487 7.339784 9.265758 6.166178 4.743916 8.799399 8.786823 2.337692 10.142154 5.721698 4.934049 3.959804 1.805027 0.000000 8.641234 9.287663 4.774728 2.131433 7.437782 6.614531 6.986302 8.292911 7.768568 7.517912 5.143439 6.925036 8.405343 5.074843 4.172245 8.345448 7.638715 4.079515 2.849260 2.759697 5.032742 1.107036 7.169676 9.281038 6.623808 8.248648 7.415918 6.573286 9.131554 6.061715 4.672002 7.866640 9.289727 2.353950 9.360477 5.878041 5.546049 4.280286 1.805088 1.809469 0.000000 0.5049766 0.1389094 0.1302221 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= 251 251 251 251 251 MxSgAt= 41 MxSgA2= 41. 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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 41 41 41 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= 14535 NPrTT= 74439 LenC2= 12450 LenP2D= 39403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.19D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 250 250 250 250 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1013.14317410321 -1013.24032655802 -0.097152454809 -1013.44714078889 -0.206814230871 -1013.46128949831 -0.014148709422 -1013.47939265037 -0.018103152060 -1013.48166800062 -0.002275350247 -1013.48171418788 -0.000046187257 -1013.48172994195 -0.000015754073 -1013.48162538640 0.000104555552 -1013.48163047261 -0.000005086209 -1013.48162885420 0.000001618410 -1013.48163106127 -0.000002207069 -1013.48163108995 -0.000000028683 -1013.48163109072 -0.000000000767 -1013.48163109091 -0.000000000197 -1013.48163109092 -0.000000000010 -1013.48163109094 -0.000000000014 -1013.48163109 17 1.010136799801e+03 -5.949197785183e+03 2.134637294048e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. -7.27520905e-01 2.79017775e-01 5.75624637e-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 8 8 8 8 7 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 0.011972791 -0.020131716 0.023549837 0.029095678 -0.005696098 0.014600967 -0.021241829 -0.016349460 -0.029300149 -0.035126148 0.002865548 -0.012464278 0.010412613 0.004840401 -0.002703623 -0.002330499 -0.003274650 -0.019891180 -0.010321973 0.009327394 0.004645191 -0.007997952 0.000202476 -0.013910451 -0.000205099 -0.001334440 -0.001470555 -0.002489336 0.005477281 -0.002458621 0.030390865 0.003483006 -0.004137256 -0.003126121 0.002367138 -0.001629602 0.008167169 0.007515034 0.008846798 -0.002785693 0.000587799 -0.000924739 -0.002963142 -0.004033071 0.010619129 -0.012358086 0.012678312 0.000542842 -0.012806562 -0.004775489 -0.010701350 0.008678717 0.009462423 -0.001863219 0.019725740 0.001082051 0.005287355 0.012828250 -0.011470310 0.018826566 -0.009667710 0.009635446 0.004574429 -0.013608977 -0.010551882 0.010695906 -0.002916975 0.000381277 -0.007318874 0.002565115 0.007737280 -0.008933659 -0.000317978 -0.010563293 0.011607917 0.001516957 0.008354021 -0.000326978 -0.006520301 0.004993333 -0.004221208 -0.005256728 -0.000368287 -0.002947897 0.002374482 0.000569239 0.004028143 -0.002083405 0.002071790 -0.006128117 0.007373051 -0.000513362 -0.001038532 0.001495825 -0.007397206 -0.004007036 0.001702996 0.013130054 0.010837062 -0.005221580 -0.003771208 0.003595665 0.003980410 -0.014127158 -0.006614006 -0.003356618 -0.002018364 -0.004195830 0.004209490 0.009753571 0.000710395 -0.002753737 0.001573650 0.008946538 -0.006206004 0.000392837 -0.002649395 0.007037631 0.001924631 0.006258160 0.008134671 -0.004029994 0.001663656 0.035126148 0.009853026 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1013.50992219012 -1013.50993805942 -0.000015869307 -1013.50993715948 0.000000899940 -1013.50989325831 0.000043901172 -1013.50989623054 -0.000002972228 -1013.50989460394 0.000001626595 -1013.50989661749 -0.000002013548 -1013.50989662908 -0.000000011586 -1013.50989662938 -0.000000000301 -1013.50989662943 -0.000000000049 -1013.50989662944 -0.000000000012 -1013.50989663 11 1.008631988009e+03 -5.889577441577e+03 2.105975108929e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221420 IEndB= 221420 NGot= 402653184 MDV= 402515227 LenX= 402515227 LenY= 402448222 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797328 -18.784993 -18.774782 -18.758979 -13.983792 -9.964600 -9.959684 -9.957522 -9.955580 -9.950140 -9.935355 -9.932334 -9.918798 -9.908637 -9.906520 -9.905733 -9.904737 -9.903238 -9.901192 -9.899680 -9.899156 -9.890195 -0.973889 -0.961807 -0.945014 -0.926514 -0.834628 -0.772333 -0.770181 -0.707340 -0.691456 -0.680511 -0.675765 -0.658045 -0.638029 -0.612355 -0.585599 -0.575513 -0.549352 -0.542196 -0.528581 -0.505234 -0.480722 -0.473903 -0.461682 -0.449054 -0.446026 -0.439670 -0.421242 -0.417625 -0.409284 -0.399279 -0.395483 -0.393638 -0.384629 -0.379560 -0.376450 -0.369880 -0.366778 -0.357501 -0.349270 -0.340609 -0.337341 -0.333569 -0.320197 -0.311173 -0.306021 -0.296727 -0.286130 -0.279778 -0.278109 -0.272500 -0.268535 -0.237926 -0.226837 -0.212992 -0.209891 -0.190086 -0.179924 -0.169863 -0.038862 -0.029401 -0.027342 -0.019776 0.028276 0.037990 0.041693 0.060727 0.072684 0.086495 0.092643 0.098480 0.099607 0.102853 0.121278 0.122973 0.130863 0.131794 0.140913 0.149393 0.153104 0.158015 0.160384 0.163263 0.163759 0.168497 0.175565 0.177807 0.182681 0.186726 0.192181 0.192350 0.201161 0.206403 0.212890 0.217421 0.224788 0.235853 0.243762 0.247403 0.252937 0.256515 0.264633 0.267075 0.275043 0.283406 0.295784 0.298796 0.302753 0.309021 0.316456 0.321975 0.327082 0.331321 0.334568 0.342806 0.348923 0.352197 0.360902 0.366392 0.374485 0.377374 0.383391 0.389280 0.400376 0.405107 0.412424 0.414856 0.417771 0.422597 0.425848 0.433491 0.435763 0.443556 0.447493 0.455213 0.464880 0.480775 0.484585 0.501885 0.507612 0.522848 0.531535 0.536363 0.542327 0.548941 0.562623 0.581772 0.590849 0.608246 0.613875 0.632861 0.636626 0.640024 0.659306 0.677888 0.688059 0.698962 0.703748 0.710502 0.731321 0.738586 0.760968 0.770938 0.775927 0.785346 0.786546 0.822881 0.833606 0.853110 0.861735 0.862897 0.873979 0.892557 0.905525 0.918064 0.921656 0.939881 0.941916 0.963615 0.968666 0.985487 1.002611 1.007688 1.012134 1.022183 1.032574 1.045346 1.059565 1.064114 1.077189 1.084242 1.090961 1.102510 1.112332 1.131329 1.143755 1.155102 1.166328 1.184369 1.191536 1.214025 1.240719 1.260036 1.310437 1.344805 1.352105 1.382199 1.445097 1.470462 1.503248 1.552872 1.701033 1.747105 1.749315 1.796217 22.281806 22.365207 22.510518 22.528397 22.536128 22.556128 22.576344 22.601425 22.607195 22.651853 22.655005 22.704233 22.718364 22.728339 22.746102 22.796868 22.809982 31.527205 41.508299 41.528886 41.557279 41.564565 29.116531 29.116983 29.117353 29.118553 22.048459 15.956019 15.956943 15.955963 15.958337 15.958766 15.957565 15.958565 15.957298 15.953697 15.954229 15.954787 15.953484 15.954594 15.954408 15.953317 15.954130 15.953071 2.501197 2.581353 2.578969 2.513004 1.692663 1.590876 1.578241 1.624325 1.716856 1.661703 1.698459 1.621801 1.674368 1.657257 1.704123 1.548346 1.455622 1.520795 1.666065 1.711249 1.492570 1.363605 1.407397 1.400285 1.636505 1.338151 1.442200 1.180675 1.340383 1.458206 1.279676 1.189549 1.498983 1.434104 1.331325 1.316890 1.413975 1.286775 1.332026 1.418261 1.308885 1.318103 1.515112 1.747733 1.867710 2.021872 1.807267 1.525538 1.926657 1.857577 1.578775 1.935778 1.798374 1.620324 1.606798 1.736511 1.779762 1.741353 1.410668 1.522988 1.639120 1.657158 1.958440 1.487949 1.524175 1.913153 1.274465 1.181146 1.718100 1.677999 1.457139 1.523766 1.381817 1.546305 1.321620 1.509588 1.311167 1.618469 1.547498 1.431907 1.589406 1.418274 1.298694 1.773058 1.641353 1.346436 1.502321 1.420844 1.235930 1.794392 1.545152 1.606975 1.541214 1.263308 1.467627 1.921998 1.402799 1.230481 1.839050 1.741970 1.357707 1.282775 1.539167 1.332800 1.534868 1.605018 1.820432 1.564418 2.148713 1.555387 1.617541 1.836657 1.664822 1.842858 1.718931 1.765413 1.813772 1.759979 1.745020 1.855112 1.908411 1.845332 2.099625 2.195748 2.191203 2.067894 2.009222 1.846292 2.140330 2.019777 2.175880 1.977987 1.728875 2.236203 1.799777 1.924791 2.014304 2.188937 1.915676 1.857811 1.828252 2.003659 2.148886 1.996851 2.052048 2.214909 2.528852 2.140716 2.736876 2.341972 2.807598 2.966634 2.416677 2.404565 2.201954 2.214584 2.482463 2.565088 2.492603 2.430174 2.387588 2.521748 2.541893 2.635691 2.307677 2.679725 2.640007 2.633285 2.791481 2.846375 2.785505 2.805287 2.950475 2.704663 2.953175 2.790075 2.903698 2.781157 2.857579 2.903189 2.791039 2.833093 2.705450 2.942705 2.641486 2.634017 2.740388 2.759567 2.697056 2.940888 2.851822 2.932902 2.803803 2.699668 2.852818 2.725905 2.667790 2.782690 2.663058 2.960161 2.763557 3.154122 2.785241 2.804813 2.918978 3.207013 3.025055 3.096264 3.055040 3.695760 4.780898 4.976127 5.391571 5.389305 57.410021 57.406881 57.390209 57.391929 57.414358 57.408871 57.405903 57.408424 57.410234 57.390819 57.396277 57.402716 57.395835 57.394117 57.397479 57.384250 57.387245 80.071677 105.849441 105.845334 105.841803 105.841434 1.008631988009D+03 PT5288.100S 2017-05-15T20:01:18.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 O O O O N 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 -0.425986 -0.413654 -0.271826 -0.223927 -0.266329 -0.443742 0.268451 -0.230844 0.311238 -0.525342 0.534007 -0.383326 -0.518219 -0.596278 -0.435791 0.332033 -0.459558 0.252606 -0.380997 0.185453 -0.530020 -0.563861 0.246004 0.227001 0.234245 0.211370 0.265546 0.250223 0.280323 0.267286 0.268230 0.220139 0.341444 0.252913 0.353063 0.234400 0.208288 0.227376 0.251150 0.220980 0.225931 0.00000 -9.96460 -9.95968 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S 1.13237 0.85945 0.94660 0.91951 1.29342 1.09777 1.04030 0.50595 0.34235 0.31445 1.13231 0.85943 0.94887 0.89958 1.14964 1.05752 1.24513 0.40847 0.27096 0.46387 1.13232 0.85942 0.94159 0.90760 0.99303 1.28786 1.14813 0.17739 0.45039 0.39527 1.13232 0.85938 0.94246 0.90537 1.10805 1.18937 1.13433 0.33519 0.36944 0.30721 1.15936 0.83097 0.83094 0.77363 1.08228 0.95761 1.00184 0.30942 0.17853 0.17996 1.17433 0.81390 0.72201 0.71511 0.88021 0.80610 0.92056 0.06366 0.09758 0.22998 1.17432 0.81382 0.74573 0.44460 0.86795 0.88715 0.84800 -0.07670 -0.04494 0.07204 1.17443 0.81394 0.74045 0.59159 0.87815 0.92735 0.74497 0.11523 0.20194 0.02381 1.17437 0.81381 0.75284 0.44203 0.88513 0.87045 0.83614 -0.09551 -0.03061 0.07817 1.17432 0.81416 0.73015 0.65108 0.87060 0.94164 0.82403 0.10925 0.23424 0.13604 1.17440 0.81394 0.75271 0.39202 0.89472 0.81638 0.87282 -0.14256 0.09045 -0.18815 1.17437 0.81401 0.75135 0.54328 0.89333 0.88678 0.83812 0.15412 0.07559 0.22980 1.17430 0.81400 0.74619 0.57587 0.90503 0.87779 0.85812 0.20972 0.12883 0.20747 1.17434 0.81397 0.74586 0.58649 0.90866 0.82306 0.89834 0.12831 0.25350 0.24719 1.17436 0.81397 0.74795 0.57293 0.92974 0.81519 0.87553 0.13972 0.18577 0.14001 1.17447 0.81400 0.77426 0.32721 0.79127 0.86526 0.87017 0.02334 -0.00284 0.06910 1.17432 0.81414 0.74256 0.54798 0.88443 0.90301 0.84959 0.10985 0.20402 0.18802 1.17440 0.81394 0.76428 0.34849 0.83800 0.86094 0.84414 -0.03016 0.15470 0.01644 1.17431 0.81407 0.74497 0.54407 0.90292 0.84252 0.89292 0.00806 0.24715 0.18489 1.17442 0.81393 0.76923 0.33870 0.80161 0.83727 0.90172 0.00692 0.13369 0.01151 1.17437 0.81432 0.74823 0.68835 0.76206 0.92565 0.93940 0.10587 0.17327 0.19017 1.17435 0.81430 0.74831 0.68717 0.97791 0.86391 0.79147 0.23201 0.14209 0.10433 0.51578 0.23396 0.51327 0.25937 0.51126 0.25781 0.51656 0.27736 0.50559 0.22401 0.51584 0.24136 0.50784 0.20181 0.51179 0.23019 0.51429 0.22832 0.51360 0.26809 0.49057 0.16907 0.51572 0.24513 0.48599 0.16305 0.51438 0.25687 0.51291 0.27941 0.50900 0.23174 0.51319 0.24400 0.51183 0.26699 0.51121 0.26118 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 O O O O N 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 -0.452169 -0.435784 -0.293006 -0.283119 -0.304550 -0.423437 0.268020 -0.211861 0.273174 -0.485513 0.523284 -0.360741 -0.497309 -0.579713 -0.395171 0.293770 -0.417921 0.214834 -0.355890 0.210994 -0.521699 -0.535852 0.250260 0.227360 0.230932 0.206076 0.270404 0.242800 0.290358 0.258017 0.257393 0.218306 0.340355 0.239144 0.350959 0.228741 0.207684 0.259263 0.242807 0.221188 0.227611 0.00000 -1.05407534e+00 5.41820627e-02 6.78948514e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.6792 0.1377 1.7257 3.1898 -127.6443 -107.7904 -126.0427 -0.2519 -14.5178 4.6420 -7.1518 12.7020 -5.5502 -0.2519 -14.5178 4.6420 -131.0981 -33.5150 7.1882 40.3763 -9.3549 22.7573 -10.5627 -12.5485 13.6029 68.9331 -8011.8544 -1472.9353 -1098.4676 -23.0249 -244.7694 -93.3052 109.9763 -55.5539 -2.9564 -1301.9046 -1513.6365 -391.6697 44.3792 -38.3784 60.0454 0 -1013.5098966 6.92E-9 4.375E-5 -5.3171941,9.4436487,-4.1264545,-0.1872834,-10.7936323,3.4512297 C01 [X(C17H19N1O4)] -1.0540753 0.0541821 0.6789485 @ 0.000056304 -0.000025677 0.000115332 0.000035603 -0.000047440 -0.000000343 -0.000074298 -0.000012111 -0.000032128 0.000008891 -0.000000280 -0.000064337 0.000021698 0.000130996 -0.000034109 -0.000068095 -0.000196360 -0.000001811 0.000003928 0.000018686 -0.000020184 -0.000079019 0.000036077 -0.000183108 0.000009612 0.000026625 0.000034564 0.000048509 -0.000027446 0.000135377 0.000039303 0.000008813 0.000001868 -0.000007774 -0.000013741 -0.000005991 0.000014417 -0.000034613 -0.000004942 -0.000075666 0.000014995 -0.000038166 0.000015949 0.000030506 0.000003533 -0.000075792 0.000064744 -0.000013273 0.000028206 -0.000013398 0.000012978 0.000109950 -0.000007296 0.000109718 -0.000025815 -0.000006832 -0.000013336 -0.000000599 0.000062492 -0.000031089 0.000042338 0.000004363 0.000009194 0.000021317 -0.000034835 0.000098184 0.000008387 0.000015156 0.000010595 -0.000005758 -0.000025644 0.000026908 0.000002402 0.000026211 -0.000037002 -0.000002454 -0.000017481 -0.000006130 -0.000016310 -0.000013879 0.000003932 0.000000180 0.000008326 0.000005034 -0.000003683 0.000000339 -0.000006885 0.000018317 -0.000004410 0.000014646 -0.000003498 -0.000010438 -0.000008496 -0.000001670 0.000010851 0.000001129 -0.000008769 -0.000006395 -0.000027579 0.000019286 0.000001514 -0.000016899 -0.000011461 0.000013754 0.000001290 0.000000023 0.000016681 -0.000002246 -0.000006762 -0.000019819 0.000004165 -0.000002367 0.000004593 -0.000010830 0.000003066 0.000009197 0.000005906 -0.000010892 0.000002433 -0.000020618 -0.000027004 0.000010745 -0.000014848 282.1861999999998 AuxInfo=1/0/N:22,21,15,17,12,19,14,13,10,11,16,7,9,8,20,18,6,5,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:41OOOONCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1;s7s8;s5s8;s6;s7;s9;s11;s11;s2s13;s12s16;s3s14;s15;s4s18s19;s3;s4;s6;s8;s10;s10;s5;s12;s13;s14;s15;s17;s1;s19;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2072 CBGUSER 000051611 EM64L-G09RevD.01 15-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 117 C1[X(C17H19NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 282.1861999999998 0 1 AuxInfo=1/0/N:22,21,15,17,12,19,14,13,10,11,16,7,9,8,20,18,6,5,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:41OOOONCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1;s7s8;s5s8;s6;s7;s9;s11;s11;s2s13;s12s16;s3s14;s15;s4s18s19;s3;s4;s6;s8;s10;s10;s5;s12;s13;s14;s15;s17;s1;s19;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16402.inp" -scrdir="/scratch/" chk=000051611-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 000051611 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 16 16 16 16 14 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 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 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 0 0 0 0 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000259 0.000049 0.080511 0.022924 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.224154e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1761.4604157594 258 604 258 80 80 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 41 41 41 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 0 282.1861999999998 AuxInfo=1/0/N:22,21,15,17,12,19,14,13,10,11,16,7,9,8,20,18,6,5,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:41OOOONCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1;s7s8;s5s8;s6;s7;s9;s11;s11;s2s13;s12s16;s3s14;s15;s4s18s19;s3;s4;s6;s8;s10;s10;s5;s12;s13;s14;s15;s17;s1;s19;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.967106 0.000000 8.665567 9.954145 0.000000 8.493829 9.771451 2.854632 0.000000 3.755676 6.459387 5.586106 6.473172 0.000000 4.313405 5.774255 4.942858 5.805552 1.493468 0.000000 3.689617 4.244915 6.154799 6.618976 2.477810 1.529610 0.000000 1.476085 4.933622 7.640834 7.884424 2.432226 3.014527 2.557034 0.000000 2.425730 3.706925 7.340886 7.554826 2.825386 2.587506 1.422589 1.522734 0.000000 2.499720 6.175690 6.496866 6.823111 1.475138 2.497630 2.849667 1.542295 2.522466 0.000000 5.099778 6.513747 3.719762 4.265682 2.518439 1.542732 2.561298 4.060566 3.635983 3.229095 0.000000 4.805492 3.745329 6.372014 6.787811 3.787282 2.537456 1.414780 3.843507 2.439906 4.250397 3.165548 0.000000 2.791360 2.402173 8.491791 8.493133 4.234467 3.877650 2.458837 2.533617 1.412939 3.810136 4.810061 2.812242 0.000000 6.411504 7.784444 2.396282 3.708895 3.337418 2.552316 3.799601 5.307448 4.967373 4.298990 1.417467 4.220412 6.162252 0.000000 4.915743 6.326672 4.236727 3.772268 3.381155 2.596417 3.027041 4.244232 3.796043 3.513219 1.415574 3.514950 4.760791 2.430147 0.000000 4.166372 1.408960 8.634248 8.612286 5.104479 4.366177 2.837214 3.832889 2.445401 4.942493 5.146638 2.434549 1.408759 6.416463 5.077118 0.000000 5.015547 2.479025 7.669067 7.822664 4.934666 3.849386 2.464832 4.357007 2.834757 5.130850 4.470137 1.408852 2.451612 5.579145 4.548709 1.416691 0.000000 7.372252 8.736576 1.406765 2.416798 4.574516 3.868139 4.986972 6.425617 6.103828 5.331113 2.474105 5.282901 7.230530 1.409901 2.834844 7.423200 6.554027 0.000000 6.097801 7.451032 3.769652 2.493945 4.599247 3.888899 4.414087 5.565442 5.180285 4.706687 2.457519 4.726743 6.064149 2.805100 1.412369 6.286032 5.689282 2.453006 0.000000 7.239409 8.585310 2.506418 1.408046 5.106143 4.400311 5.238654 6.539631 6.194832 5.508921 2.859854 5.494634 7.188599 2.448971 2.458486 7.364652 6.599193 1.430541 1.414727 0.000000 9.488176 11.206992 1.477352 2.924740 6.495807 6.091354 7.364385 8.560699 8.442421 7.271716 4.836871 7.707687 9.637925 3.596775 5.169970 9.885739 9.001468 2.471651 4.464367 3.110352 0.000000 8.768006 9.929861 4.315798 1.464908 7.328456 6.667613 7.251132 8.383003 8.032322 7.430955 5.147917 7.366498 8.814543 4.900952 4.289363 8.898821 8.218271 3.750313 2.878846 2.454576 4.293518 0.000000 5.218979 6.211127 4.849414 6.201490 2.091990 1.108746 2.151079 3.822937 3.324860 3.390225 2.148529 2.762374 4.510532 2.622523 3.433486 4.822122 4.113937 4.022837 4.590811 4.839830 6.091377 7.212437 0.000000 2.129683 5.285840 8.203746 8.740278 2.692446 3.464598 3.096564 1.112189 2.153327 2.158534 4.742169 4.328279 2.991212 5.864865 5.159207 4.258336 4.810538 7.087292 6.505277 7.370508 9.140767 9.340045 4.019805 0.000000 2.665576 6.261743 6.187222 6.081001 2.187730 2.783014 3.090893 2.174712 2.851933 1.114727 2.986411 4.364740 4.018692 4.117614 2.839741 5.060748 5.214524 4.922009 3.895550 4.834274 6.882446 6.540095 3.828621 3.075072 0.000000 2.829333 7.074674 7.033083 7.426770 2.104430 3.428336 3.910154 2.183235 3.476174 1.106444 4.109793 5.321752 4.676850 4.994511 4.416064 5.903932 6.182953 5.962113 5.475281 6.179837 7.649230 8.047780 4.186391 2.440737 1.793902 0.000000 4.564441 7.464121 5.079453 6.192789 1.027509 2.095698 3.381662 3.344089 3.841584 2.100232 2.670807 4.596561 5.253482 3.079029 3.634676 6.096201 5.832862 4.220648 4.637378 4.898252 5.847682 7.162099 2.447030 3.542439 2.632531 2.348902 0.000000 5.772513 4.639864 5.704439 6.328973 4.152370 2.715563 2.170558 4.724182 3.432482 4.870624 3.025701 1.096357 3.908520 3.768547 3.541638 3.427451 2.167807 4.756302 4.570312 5.098024 7.110110 7.016456 2.643336 5.183725 4.941803 5.925799 4.785545 0.000000 2.466703 2.610604 9.407713 9.287547 4.860456 4.759463 3.447905 2.730697 2.175244 4.170828 5.695041 3.904466 1.092502 7.071978 5.549512 2.170656 3.439781 8.117234 6.814689 8.005510 10.488580 9.524871 5.441300 3.080676 4.383579 4.862257 5.866199 5.000625 0.000000 6.885791 8.205648 2.553715 4.558780 3.430648 2.762291 4.125282 5.637267 5.337562 4.654056 2.193180 4.533847 6.569991 1.096995 3.436329 6.819128 5.934572 2.143566 3.901548 3.426434 3.772023 5.851916 2.404836 6.004882 4.713800 5.256136 3.045767 4.002711 7.497454 0.000000 4.123833 5.495364 5.330444 4.658045 3.500534 2.819384 2.725880 3.675675 3.157149 3.263036 2.179654 3.253422 3.944580 3.428384 1.094989 4.322848 4.034818 3.929408 2.169976 3.442840 6.247237 4.925162 3.803430 4.693629 2.510123 4.230556 3.994328 3.584695 4.648935 4.353671 0.000000 6.079370 2.748608 8.060059 8.189592 5.913772 4.716577 3.456185 5.454785 3.932595 6.193602 5.184956 2.179241 3.449469 6.155405 5.236914 2.191415 1.097858 7.030276 6.229943 7.059386 9.436104 8.544605 4.844070 5.883658 6.235750 7.256460 6.764204 2.498971 4.350730 6.486411 4.800186 0.000000 0.990553 5.847862 9.149178 9.033450 4.087444 4.915867 4.492692 2.022997 3.279947 2.754398 5.718299 5.691120 3.701826 6.947863 5.593551 5.098161 5.958564 7.898732 6.721566 7.803348 9.875322 9.326377 5.783195 2.329512 3.024047 2.680114 4.766615 6.628983 3.270536 7.368709 4.883142 7.030517 0.000000 6.307204 7.580960 4.675422 2.762596 5.410163 4.760363 5.056411 6.017143 5.636747 5.271865 3.440028 5.308625 6.351437 3.899151 2.166282 6.546873 6.071585 3.449335 1.094235 2.179908 5.203247 2.549676 5.548486 7.037935 4.325054 6.014907 5.518268 5.251943 7.004775 4.995636 2.480010 6.569059 6.936979 0.000000 5.889169 0.989342 10.115817 9.934079 7.067828 6.218439 4.714729 5.761959 4.427453 6.917349 6.862998 3.931953 3.240787 8.053193 6.682616 1.986694 2.536081 8.952159 7.727292 8.801641 11.415470 10.077567 6.557169 6.121277 6.970497 7.867654 8.046995 4.655527 3.581094 8.460358 5.922669 2.383388 6.792497 7.849485 0.000000 10.431613 12.005082 2.055428 3.841771 7.264280 6.838431 8.139829 9.431135 9.281908 8.156104 5.678110 8.412470 10.483016 4.341546 6.138466 10.678233 9.720195 3.341441 5.483908 4.108511 1.100758 5.173591 6.688631 9.942712 7.849610 8.514879 6.579037 7.728279 11.367821 4.292037 7.228296 10.095934 10.814640 6.235825 12.170721 0.000000 9.110468 11.309226 2.132455 3.423970 6.113143 5.965050 7.326637 8.211218 8.288440 6.821203 4.818585 7.865937 9.556481 3.666855 5.192632 9.958997 9.193547 2.771178 4.606859 3.415578 1.107827 4.716851 6.030550 8.748926 6.465600 7.054768 5.355121 7.388852 10.339175 3.805607 6.230923 9.741011 9.397085 5.356573 11.608952 1.806625 0.000000 9.744999 11.392223 2.137504 2.249317 7.060151 6.599841 7.754157 8.942607 8.787203 7.677625 5.207099 8.042691 9.911932 4.129304 5.248856 10.122963 9.259539 2.799998 4.281788 2.913494 1.101812 3.453204 6.731168 9.624495 7.141839 8.090397 6.487123 7.467618 10.739411 4.532109 6.281705 9.658556 10.159848 4.822814 11.579624 1.812448 1.809787 0.000000 9.851530 10.972914 4.735502 2.048021 8.321301 7.668644 8.303412 9.460937 9.119138 8.467628 6.133453 8.379276 9.904970 5.732774 5.358552 9.956974 9.233343 4.462823 3.951959 3.331408 4.459208 1.100054 8.149356 10.404778 7.587217 9.044821 8.088413 7.963374 10.622141 6.602830 6.022429 9.505853 10.389553 3.643524 11.083933 5.192438 4.966483 3.457296 0.000000 8.299829 9.900767 4.871042 2.135288 7.168803 6.692758 7.255574 8.057636 7.867195 7.074184 5.234772 7.538708 8.655500 5.166581 4.238855 8.884269 8.365709 4.146881 2.878114 2.794681 4.750968 1.107460 7.367411 9.045227 6.104999 7.602120 7.003487 7.339784 9.265757 6.166179 4.743916 8.799400 8.786824 2.337692 10.142154 5.721698 4.934049 3.959805 1.805027 0.000000 8.641234 9.287663 4.774728 2.131432 7.437782 6.614531 6.986302 8.292911 7.768568 7.517912 5.143438 6.925036 8.405343 5.074843 4.172245 8.345448 7.638715 4.079515 2.849261 2.759697 5.032741 1.107036 7.169676 9.281038 6.623808 8.248648 7.415918 6.573286 9.131554 6.061715 4.672002 7.866640 9.289727 2.353950 9.360477 5.878040 5.546048 4.280285 1.805088 1.809469 0.000000 C17H19NO4 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 0 282.1861999999998 AuxInfo=1/0/N:22,21,15,17,12,19,14,13,10,11,16,7,9,8,20,18,6,5,2,1,4,3/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,15.3,16.3/rA:41OOOONCC3CC3CC3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s6;s1;s7s8;s5s8;s6;s7;s9;s11;s11;s2s13;s12s16;s3s14;s15;s4s18s19;s3;s4;s6;s8;s10;s10;s5;s12;s13;s14;s15;s17;s1;s19;s2;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5049766 0.1389094 0.1302221 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= 14535 NPrTT= 74439 LenC2= 12450 LenP2D= 39403. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 4.19D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 250 250 250 251 251 MxSgAt= 41 MxSgA2= 41. 1 Closed 1 0 1 -1013.19427375991 -1013.27076258850 -0.076488828583 -1013.46587758537 -0.195114996872 -1013.48633978318 -0.020462197811 -1013.50708521168 -0.020745428500 -1013.50991187772 -0.002826666037 -1013.50997690825 -0.000065030533 -1013.50999738754 -0.000020479294 -1013.50990037055 0.000097016991 -1013.50990371637 -0.000003345817 -1013.50990211586 0.000001600513 -1013.50990467254 -0.000002556681 -1013.50990470777 -0.000000035227 -1013.50990470881 -0.000000001039 -1013.50990470910 -0.000000000291 -1013.50990470907 0.000000000032 -1013.50990470910 -0.000000000031 -1013.50990471 17 1.008631887557e+03 -5.889577219506e+03 2.105975011481e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221848 IEndB= 221848 NGot= 402653184 MDV= 402514799 LenX= 402514799 LenY= 402447794 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 41. Will process 42 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111 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= 402652512 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 750000000 NMat= 126 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 126 NMatS0= 126 NMatT0= 0 NMatD0= 126 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 126 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 123 vectors produced by pass 0 Test12= 1.42D-14 1.00D-09 XBig12= 4.83D+02 9.84D+00. AX will form 123 AO Fock derivatives at one time. 123 vectors produced by pass 1 Test12= 1.42D-14 1.00D-09 XBig12= 1.38D+02 1.67D+00. 123 vectors produced by pass 2 Test12= 1.42D-14 1.00D-09 XBig12= 5.04D-01 6.31D-02. 123 vectors produced by pass 3 Test12= 1.42D-14 1.00D-09 XBig12= 3.07D-04 1.31D-03. 90 vectors produced by pass 4 Test12= 1.42D-14 1.00D-09 XBig12= 3.40D-08 1.64D-05. 9 vectors produced by pass 5 Test12= 1.42D-14 1.00D-09 XBig12= 4.32D-12 2.83D-07. 3 vectors produced by pass 6 Test12= 1.42D-14 1.00D-09 XBig12= 2.59D-15 4.73D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 594 with 126 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 210.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 277.865 -7.786 187.699 14.029 -1.436 164.537 457.911 -13.908 337.219 56.853 -14.657 322.492 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5628.300S 2017-05-15T20:25:12.000+02:00 -18.79732 -18.78499 -18.77478 -18.75898 -13.98379 -9.96461 -9.95969 -9.95752 -9.95558 -9.95014 -9.93535 -9.93233 -9.91880 -9.90864 -9.90652 -9.90574 -9.90474 -9.90324 -9.90119 -9.89968 -9.89916 -9.89020 -0.97388 -0.96181 -0.94501 -0.92652 -0.83463 -0.77234 -0.77018 -0.70734 -0.69146 -0.68051 -0.67576 -0.65805 -0.63803 -0.61235 -0.58560 -0.57551 -0.54935 -0.54220 -0.52858 -0.50523 -0.48072 -0.47391 -0.46168 -0.44905 -0.44602 -0.43967 -0.42124 -0.41762 -0.40928 -0.39928 -0.39548 -0.39364 -0.38463 -0.37956 -0.37645 -0.36988 -0.36678 -0.35750 -0.34927 -0.34061 -0.33734 -0.33357 -0.32020 -0.31117 -0.30602 -0.29672 -0.28613 -0.27978 -0.27811 -0.27250 -0.26854 -0.23792 -0.22684 -0.21299 -0.20989 -0.19009 -0.17992 -0.16986 -0.03886 -0.02940 -0.02734 -0.01978 0.02828 0.03799 0.04169 0.06073 0.07268 0.08650 0.09264 0.09848 0.09960 0.10285 0.12128 0.12297 0.13086 0.13179 0.14091 0.14939 0.15310 0.15801 0.16038 0.16326 0.16376 0.16849 0.17556 0.17781 0.18268 0.18672 0.19218 0.19235 0.20116 0.20640 0.21289 0.21742 0.22479 0.23585 0.24377 0.24741 0.25292 0.25651 0.26463 0.26707 0.27504 0.28341 0.29578 0.29878 0.30274 0.30900 0.31646 0.32198 0.32707 0.33131 0.33456 0.34281 0.34892 0.35219 0.36091 0.36639 0.37450 0.37737 0.38337 0.38927 0.40036 0.40508 0.41242 0.41485 0.41775 0.42257 0.42583 0.43344 0.43575 0.44356 0.44750 0.45521 0.46488 0.48077 0.48456 0.50187 0.50760 0.52285 0.53152 0.53637 0.54232 0.54894 0.56260 0.58176 0.59085 0.60823 0.61387 0.63288 0.63662 0.64001 0.65930 0.67788 0.68805 0.69895 0.70375 0.71050 0.73132 0.73859 0.76096 0.77094 0.77592 0.78534 0.78654 0.82287 0.83360 0.85310 0.86173 0.86289 0.87397 0.89255 0.90552 0.91807 0.92165 0.93987 0.94191 0.96361 0.96867 0.98549 1.00261 1.00768 1.01213 1.02219 1.03257 1.04534 1.05957 1.06411 1.07718 1.08423 1.09095 1.10252 1.11234 1.13133 1.14376 1.15509 1.16632 1.18436 1.19153 1.21402 1.24071 1.26003 1.31043 1.34480 1.35210 1.38220 1.44510 1.47045 1.50325 1.55288 1.70102 1.74710 1.74932 1.79621 22.28180 22.36520 22.51052 22.52840 22.53612 22.55613 22.57634 22.60142 22.60719 22.65185 22.65500 22.70423 22.71836 22.72834 22.74610 22.79687 22.80998 31.52720 41.50829 41.52888 41.55728 41.56457 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 O O O O N 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 -0.452178 -0.435778 -0.293026 -0.283098 -0.304569 -0.423360 0.267992 -0.211822 0.273094 -0.485548 0.523235 -0.360685 -0.497243 -0.579678 -0.395109 0.293752 -0.417927 0.214975 -0.355936 0.210899 -0.521708 -0.535862 0.250265 0.227356 0.230934 0.206081 0.270409 0.242787 0.290326 0.258008 0.257367 0.218303 0.340356 0.239139 0.350957 0.228741 0.207686 0.259263 0.242806 0.221185 0.227611 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 O O O O N C C C C C C C C C C C C C C C C C -0.111822 -0.084821 -0.293026 -0.283098 -0.034160 -0.173095 0.267992 0.015534 0.273094 -0.048533 0.523235 -0.117898 -0.206917 -0.321670 -0.137742 0.293752 -0.199624 0.214975 -0.116797 0.210899 0.173982 0.155740 0.00000 -1.04742213e+00 9.16469367e-02 6.84742790e-01 2.77865413e+02 -7.78565792e+00 1.87699278e+02 1.40293071e+01 -1.43627098e+00 1.64537376e+02 -14.2206 -1.4977 -0.0008 -0.0007 0.0002 4.7768 25.0980 33.1459 36.3634 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.8328 33.0944 36.3486 69.0792 71.6767 104.1996 124.5326 138.0220 149.9828 159.4111 184.3693 196.8151 216.7451 236.7794 246.7407 274.9696 290.5748 294.3297 325.7419 341.5103 350.0984 353.8208 363.2457 396.0945 436.0578 447.5556 457.3683 469.0536 480.7829 499.3884 514.1308 552.1665 594.0314 604.1191 633.8200 651.6695 683.5707 703.8433 711.4673 724.7095 741.2775 772.7623 800.5601 810.6993 840.6880 885.1098 891.3366 895.9895 907.7076 935.8637 940.1151 955.7242 983.5332 989.0517 991.6457 1023.1065 1076.2854 1101.7850 1109.6102 1111.7965 1112.6506 1128.7023 1142.9670 1148.1338 1155.6397 1156.4666 1167.5266 1192.8391 1203.7692 1206.1932 1206.3751 1239.1122 1248.2827 1259.1385 1260.4669 1276.4435 1283.6484 1297.5263 1351.2469 1375.2822 1381.0977 1393.2751 1401.6667 1430.7920 1440.8029 1447.1877 1455.1952 1456.0148 1465.7784 1473.4086 1482.4123 1484.6554 1492.6534 1493.3979 1576.9620 1589.4938 1608.6329 1633.4509 2913.8696 2949.7295 2961.4030 2971.4202 2974.1975 3028.4221 3050.5268 3080.7852 3111.4148 3123.0726 3125.7650 3128.5522 3137.6091 3139.8975 3163.2945 3180.9899 3460.7141 3562.4844 3580.2980 4.9282 4.5632 5.5721 2.4112 3.3901 4.2424 3.4241 1.8615 2.7521 4.6837 4.0196 2.9863 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