Gaussian 09 GINC-KIMIK2066 CBGUSER 000050865 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 176.13049999999993 0 1 AuxInfo=1/0/N:14,4,12,13,5,6,10,11,7,8,9,3,2,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:32ONNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s1s6;s1;s9;s9;s10;s11;s12s13;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s2;s10;s11;s3;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-31291.inp" -scrdir="/scratch/" chk=000050865.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 000050865 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 8 9 3 7 25 28 29 5 6 15 16 7 19 20 8 17 18 21 22 23 24 10 11 12 26 13 27 14 30 14 31 32 1.4202 1.3712 1.4272 1.4582 1.0195 1.0197 1.0192 1.5307 1.5316 1.0967 1.0966 1.5278 1.0973 1.0973 1.5238 1.0974 1.0972 1.0979 1.0976 1.0979 1.0963 1.3898 1.3898 1.3948 1.0857 1.3949 1.0862 1.3949 1.0861 1.3949 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 3 3 7 2 2 28 5 5 5 6 6 15 4 4 4 7 7 19 4 4 4 8 8 17 2 2 2 5 5 21 1 1 1 6 6 23 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 7 25 25 28 29 29 6 15 16 15 16 16 7 19 20 19 20 20 8 17 18 17 18 18 5 21 22 21 22 22 6 23 24 23 24 24 10 11 11 12 26 26 13 27 27 14 30 30 14 31 31 13 32 32 116.8433 108.2421 109.2841 109.9282 109.4801 108.789 105.8439 111.2744 109.5753 109.6861 109.5567 109.4421 107.2169 111.1796 109.3972 109.4248 109.8604 109.7691 107.1194 112.2175 110.0762 110.1625 109.2647 109.1153 105.7952 110.3224 110.5619 110.0062 109.1058 109.0488 107.7397 109.9565 111.5758 108.979 107.3203 109.803 109.183 119.6507 119.6444 120.7048 119.6593 122.6705 117.6453 119.6493 120.5773 119.7733 119.988 120.046 119.9648 119.9948 120.0078 119.9974 120.0038 120.0002 119.996 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 9 8 8 7 7 25 25 3 3 3 25 25 25 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 4 4 4 17 17 17 18 18 18 1 1 11 11 1 1 10 10 9 9 26 26 9 9 27 27 10 10 30 30 11 11 31 31 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 8 8 8 9 9 3 3 3 3 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 14 6 23 24 10 11 28 29 28 29 5 21 22 5 21 22 7 19 20 7 19 20 7 19 20 8 17 18 8 17 18 8 17 18 2 21 22 2 21 22 2 21 22 1 23 24 1 23 24 1 23 24 12 26 12 26 13 27 13 27 14 30 14 30 14 31 14 31 13 32 13 32 12 32 12 32 150.2059 31.2467 -89.3943 29.9944 -149.9443 68.921 -175.8499 -50.7838 64.4453 -178.9732 -58.1951 60.68 -59.6739 61.1042 179.9793 -178.5584 59.9286 -57.1414 60.1286 -61.3844 -178.4544 -57.3148 -178.8278 64.1022 -178.6513 59.4291 -56.8616 -57.3274 -179.247 64.4623 59.9627 -61.9569 -178.2477 -179.1293 59.2257 -58.2091 -57.8872 -179.5321 63.0331 59.6552 -61.9898 -179.4246 -179.1749 -57.6382 60.9246 -56.7938 64.743 -176.6943 58.4394 179.9762 -61.4611 -179.9549 1.903 -0.0168 -178.1589 179.961 -0.0406 0.0229 -179.9787 0.0066 -179.5839 178.2411 -1.3494 -0.0188 179.9806 179.9828 -0.0178 -0.0026 -179.9009 179.5882 -0.31 0.0087 179.907 -179.9907 -0.0924 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 172 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6103 LenP2D= 19920. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 8.55D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 9 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00207 0.00354 0.00367 0.00389 0.00535 0.00908 0.00919 0.01939 0.02156 0.02157 0.02158 0.02163 0.02180 0.02187 0.02198 0.02202 0.02269 0.02667 0.03140 0.03531 0.03552 0.03613 0.04435 0.04823 0.04850 0.04880 0.05487 0.05530 0.05630 0.08270 0.08318 0.08337 0.09109 0.11073 0.12045 0.12179 0.12216 0.12629 0.12757 0.13690 0.15366 0.15917 0.16000 0.16001 0.16004 0.16151 0.16559 0.21590 0.21896 0.21909 0.21978 0.21989 0.22124 0.22243 0.23449 0.23913 0.24366 0.28977 0.29391 0.29702 0.29902 0.30331 0.33887 0.33941 0.33955 0.33971 0.33994 0.34021 0.34036 0.34050 0.34096 0.34225 0.35239 0.35265 0.35272 0.35285 0.35310 0.37412 0.39112 0.42313 0.42620 0.43402 0.44163 0.44542 0.45982 0.46533 0.46589 0.47282 0.49335 0.54796 RFO step: Lambda=-4.33308122D-08. 1 2 3 0.00194121 0.00000243 0.00000000 0.00000179 0.00000005 0.00000005 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 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 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 2.78616 2.65377 2.69074 2.79839 1.95575 1.94247 1.92761 2.91941 2.92139 2.09738 2.09806 2.91322 2.09196 2.10056 2.89159 2.09198 2.09120 2.11615 2.08716 2.09904 2.09873 2.67980 2.67993 2.67396 2.06732 2.66126 2.06826 2.66783 2.07138 2.67868 2.07093 2.06929 2.05821 1.98386 1.98743 1.94486 2.06189 1.97960 2.01596 1.96315 1.90548 1.90883 1.91412 1.91211 1.85711 1.96581 1.92336 1.90189 1.89543 1.91380 1.86061 1.95626 1.91958 1.92040 1.89817 1.90130 1.86573 1.92296 1.96619 1.86981 1.90866 1.92998 1.86528 1.86899 1.91270 1.91395 1.93642 1.93736 1.89435 2.17231 2.01276 2.09812 2.08176 2.11455 2.08688 2.09064 2.07003 2.12251 2.11013 2.07895 2.09411 2.10427 2.08374 2.09517 2.08145 2.10089 2.10084 3.12969 1.02789 -1.04986 0.00955 -3.13092 1.44320 -2.39993 -0.80945 1.63061 3.07802 -1.06863 0.97765 -0.93111 1.20543 -3.03147 -3.13566 1.02797 -1.00788 1.01859 -1.10098 -3.13682 -1.00692 -3.12648 1.12086 3.14010 1.02618 -1.02463 -1.01905 -3.13296 1.09941 1.01322 -1.10070 3.13168 3.12171 0.95163 -1.09775 -1.02611 3.08700 1.03762 1.00068 -1.16939 3.06441 -3.12203 -1.03541 1.07248 -0.99582 1.09080 -3.08449 1.03175 3.11837 -1.05693 -3.13981 0.00238 0.00060 -3.14040 3.13962 -0.00094 -0.00090 -3.14146 0.00014 -3.14097 3.14115 0.00004 0.00045 -3.14084 3.14098 -0.00031 -0.00058 3.14124 3.14053 -0.00084 0.00028 -3.14154 3.14157 -0.00025 0.00002 0.00003 -0.00002 0.00004 -0.00007 -0.00005 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00001 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00000 0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00014 0.00000 0.00008 -0.00003 0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00003 0.00000 0.00000 0.00003 0.00001 0.00002 0.00002 0.00002 -0.00002 -0.00004 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00007 -0.00005 -0.00005 0.00002 -0.00006 -0.00007 0.00004 0.00001 -0.00002 0.00000 0.00003 -0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00002 -0.00001 0.00001 -0.00002 0.00003 -0.00001 -0.00005 0.00002 0.00003 0.00001 0.00002 0.00000 -0.00001 0.00001 -0.00004 0.00005 0.00009 0.00002 -0.00004 -0.00004 -0.00007 -0.00006 0.00003 0.00003 -0.00001 -0.00009 0.00010 -0.00003 0.00001 0.00003 -0.00001 0.00001 0.00000 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00000 -0.00044 -0.00047 -0.00045 0.00035 0.00030 0.00015 0.00005 0.00021 0.00012 0.00015 0.00016 0.00012 0.00005 0.00006 0.00003 -0.00001 -0.00002 -0.00003 -0.00004 -0.00005 -0.00006 -0.00002 -0.00003 -0.00004 0.00041 0.00047 0.00042 0.00041 0.00047 0.00042 0.00041 0.00047 0.00042 0.00010 0.00007 0.00012 0.00010 0.00007 0.00012 0.00011 0.00008 0.00013 0.00062 0.00074 0.00059 0.00061 0.00073 0.00058 0.00063 0.00074 0.00059 -0.00006 -0.00003 -0.00001 0.00002 0.00005 0.00005 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00002 0.00000 0.00000 0.00002 -0.00001 0.00006 -0.00010 0.00009 -0.00013 -0.00011 -0.00004 0.00002 -0.00001 0.00001 -0.00001 -0.00002 -0.00002 0.00002 -0.00002 0.00000 0.00001 -0.00009 0.00002 0.00003 0.00002 0.00006 0.00002 0.00003 -0.00003 0.00001 0.00001 0.00001 -0.00001 0.00002 0.00000 0.00002 -0.00003 0.00004 -0.00005 -0.00005 0.00001 -0.00013 0.00003 -0.00002 -0.00002 0.00004 0.00003 -0.00002 -0.00001 0.00002 -0.00003 0.00002 -0.00004 0.00007 -0.00005 0.00002 -0.00002 -0.00002 -0.00003 0.00009 -0.00004 -0.00011 -0.00002 0.00006 0.00009 -0.00004 0.00002 -0.00014 -0.00003 0.00002 0.00003 0.00007 0.00005 0.00017 -0.00015 -0.00002 0.00000 0.00007 -0.00007 0.00002 -0.00003 0.00001 0.00000 0.00006 -0.00005 -0.00001 0.00004 -0.00003 0.00001 -0.00002 0.00001 0.00048 0.00054 0.00049 -0.00002 -0.00004 0.00007 -0.00005 0.00015 0.00003 0.00017 0.00019 0.00024 0.00009 0.00011 0.00017 0.00046 0.00052 0.00058 0.00045 0.00051 0.00057 0.00045 0.00050 0.00057 0.00147 0.00151 0.00158 0.00145 0.00149 0.00156 0.00144 0.00148 0.00155 0.00031 0.00035 0.00030 0.00026 0.00030 0.00025 0.00022 0.00026 0.00021 0.00123 0.00112 0.00125 0.00120 0.00109 0.00122 0.00118 0.00108 0.00120 0.00000 -0.00005 0.00002 -0.00003 0.00004 0.00008 0.00002 0.00006 -0.00001 0.00002 0.00004 0.00008 -0.00007 0.00004 -0.00012 -0.00001 -0.00004 0.00004 -0.00008 0.00000 0.00008 0.00001 -0.00003 -0.00011 -0.00015 0.00006 -0.00003 0.00006 -0.00012 -0.00011 -0.00004 0.00001 -0.00002 0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00001 0.00000 0.00001 -0.00006 0.00002 0.00005 0.00003 0.00007 0.00000 0.00000 -0.00003 0.00002 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00002 0.00004 -0.00001 -0.00010 -0.00003 -0.00005 -0.00021 0.00008 -0.00001 -0.00004 0.00004 0.00006 -0.00003 -0.00002 0.00001 -0.00003 0.00003 -0.00002 0.00006 -0.00004 0.00000 0.00001 -0.00003 -0.00008 0.00011 -0.00001 -0.00009 0.00000 0.00007 0.00007 -0.00003 -0.00002 -0.00009 0.00006 0.00004 -0.00001 0.00003 -0.00003 0.00011 -0.00012 0.00001 -0.00001 -0.00002 0.00003 -0.00001 -0.00002 0.00003 -0.00001 0.00006 -0.00005 0.00000 0.00001 -0.00001 0.00002 -0.00003 0.00001 0.00004 0.00008 0.00005 0.00033 0.00026 0.00022 0.00001 0.00036 0.00015 0.00032 0.00034 0.00037 0.00014 0.00017 0.00019 0.00045 0.00049 0.00055 0.00041 0.00045 0.00051 0.00043 0.00047 0.00053 0.00188 0.00197 0.00199 0.00186 0.00196 0.00198 0.00185 0.00195 0.00197 0.00041 0.00042 0.00042 0.00036 0.00037 0.00037 0.00033 0.00034 0.00033 0.00185 0.00186 0.00184 0.00181 0.00182 0.00179 0.00181 0.00182 0.00180 -0.00006 -0.00009 0.00002 -0.00001 0.00009 0.00013 0.00002 0.00006 -0.00001 0.00002 0.00002 0.00005 -0.00006 0.00003 -0.00011 -0.00001 -0.00003 0.00003 -0.00006 0.00000 0.00006 0.00000 -0.00003 -0.00009 2.78600 2.65382 2.69071 2.79845 1.95563 1.94236 1.92757 2.91942 2.92137 2.09740 2.09805 2.91319 2.09196 2.10058 2.89160 2.09198 2.09121 2.11609 2.08719 2.09908 2.09877 2.67987 2.67993 2.67396 2.06729 2.66128 2.06827 2.66785 2.07138 2.67868 2.07093 2.06930 2.05825 1.98385 1.98733 1.94483 2.06184 1.97940 2.01604 1.96315 1.90544 1.90887 1.91418 1.91207 1.85710 1.96582 1.92333 1.90192 1.89541 1.91386 1.86056 1.95627 1.91959 1.92037 1.89809 1.90140 1.86572 1.92287 1.96619 1.86988 1.90873 1.92995 1.86526 1.86890 1.91276 1.91399 1.93640 1.93739 1.89432 2.17242 2.01264 2.09813 2.08175 2.11453 2.08691 2.09063 2.07001 2.12255 2.11011 2.07901 2.09406 2.10427 2.08375 2.09516 2.08147 2.10085 2.10086 3.12973 1.02797 -1.04981 0.00987 -3.13066 1.44342 -2.39993 -0.80909 1.63076 3.07833 -1.06829 0.97802 -0.93097 1.20560 -3.03128 -3.13521 1.02846 -1.00733 1.01899 -1.10052 -3.13632 -1.00649 -3.12600 1.12139 -3.14121 1.02816 -1.02264 -1.01719 -3.13101 1.10139 1.01507 -1.09875 3.13365 3.12212 0.95206 -1.09733 -1.02575 3.08737 1.03799 1.00101 -1.16905 3.06475 -3.12018 -1.03355 1.07432 -0.99401 1.09262 -3.08270 1.03356 3.12019 -1.05513 -3.13987 0.00229 0.00062 -3.14041 3.13971 -0.00081 -0.00088 -3.14139 0.00013 -3.14095 3.14116 0.00009 0.00039 -3.14081 3.14087 -0.00033 -0.00061 3.14127 3.14046 -0.00084 0.00035 -3.14153 3.14154 -0.00034 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000075 0.000012 0.006556 0.001941 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.109380e-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 1 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 8 9 3 7 25 28 29 5 6 15 16 7 19 20 8 17 18 21 22 23 24 10 11 12 26 13 27 14 30 14 31 32 1.4744 1.4043 1.4239 1.4808 1.0349 1.0279 1.02 1.5449 1.5459 1.1099 1.1102 1.5416 1.107 1.1116 1.5302 1.107 1.1066 1.1198 1.1045 1.1108 1.1106 1.4181 1.4182 1.415 1.094 1.4083 1.0945 1.4118 1.0961 1.4175 1.0959 1.095 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 3 3 7 2 2 28 5 5 5 6 6 15 4 4 4 7 7 19 4 4 4 8 8 17 2 2 2 5 5 21 1 1 1 6 6 23 1 1 10 9 9 12 9 9 13 10 10 14 11 11 14 12 12 13 1 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 9 7 25 25 28 29 29 6 15 16 15 16 16 7 19 20 19 20 20 8 17 18 17 18 18 5 21 22 21 22 22 6 23 24 23 24 24 10 11 11 12 26 26 13 27 27 14 30 30 14 31 31 13 32 32 117.9269 113.6669 113.8711 111.4324 118.1378 113.423 115.506 112.4803 109.1761 109.3678 109.6712 109.5556 106.4047 112.6328 110.2006 108.9705 108.6003 109.6526 106.605 112.0855 109.9838 110.0308 108.7571 108.9362 106.8984 110.1774 112.6542 107.1324 109.358 110.5797 106.8726 107.0851 109.5895 109.6611 110.9486 111.0026 108.5383 124.4641 115.3227 120.2132 119.2761 121.1546 119.5693 119.7851 118.6038 121.6111 120.9013 119.1151 119.9836 120.5658 119.3897 120.0445 119.2585 120.3721 120.3694 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 9 8 8 7 7 25 25 3 3 3 25 25 25 6 6 6 15 15 15 16 16 16 5 5 5 15 15 15 16 16 16 4 4 4 19 19 19 20 20 20 4 4 4 17 17 17 18 18 18 1 1 11 11 1 1 10 10 9 9 26 26 9 9 27 27 10 10 30 30 11 11 31 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 8 8 8 9 9 3 3 3 3 7 7 7 7 7 7 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 14 14 14 6 23 24 10 11 28 29 28 29 5 21 22 5 21 22 7 19 20 7 19 20 7 19 20 8 17 18 8 17 18 8 17 18 2 21 22 2 21 22 2 21 22 1 23 24 1 23 24 1 23 24 12 26 12 26 13 27 13 27 14 30 14 30 14 31 14 31 13 32 13 32 12 32 12 179.318 58.8939 -60.1523 0.5469 -179.3885 82.6891 -137.5059 -46.3782 93.4268 176.3574 -61.228 56.0154 -53.3484 69.0661 -173.6905 -179.6598 58.8983 -57.7473 58.3606 -63.0812 -179.7268 -57.692 -179.1339 64.2205 -180.0857 58.7959 -58.7069 -58.3873 -179.5057 62.9916 58.0531 -63.0653 179.4319 178.8607 54.5245 -62.8962 -58.7918 176.872 59.4513 57.3349 -67.0013 175.5779 -178.8792 -59.3247 61.4487 -57.0561 62.4983 -176.7283 59.1148 178.6692 -60.5574 -179.8981 0.1362 0.0344 -179.9314 179.8871 -0.0538 -0.0513 -179.9921 0.0081 -179.9642 179.9744 0.0021 0.0258 -179.957 179.9649 -0.018 -0.0333 179.9797 179.9388 -0.0482 0.0161 -179.9968 179.9989 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:14,4,12,13,5,6,10,11,7,8,9,3,2,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:32ONNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s1s6;s1;s9;s9;s10;s11;s12s13;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s2;s10;s11;s3;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.390551 0.000000 8.582307 1.427171 0.000000 3.778046 3.808382 4.861227 0.000000 4.939490 2.451122 3.702041 1.530659 0.000000 2.411670 4.978887 6.187246 1.531610 2.527843 0.000000 6.260235 1.458198 2.337962 2.523273 1.527805 3.884931 0.000000 1.420232 6.303465 7.397426 2.536262 3.890984 1.523763 5.059471 0.000000 1.371189 8.555074 9.690349 4.857613 6.119840 3.624963 7.361417 2.378219 0.000000 2.386913 8.971179 9.971439 5.176712 6.605143 4.254300 7.655724 2.775576 1.389831 0.000000 2.386784 9.500305 10.696544 5.957054 7.078769 4.612092 8.399546 3.606073 1.389770 2.415708 0.000000 3.658776 10.253786 11.215731 6.484919 7.916965 5.596758 8.924026 4.144933 2.407439 1.394831 2.789742 0.000000 3.658672 10.719931 11.865207 7.123501 8.316333 5.873408 9.569929 4.741440 2.407331 2.789540 1.394907 2.416036 0.000000 4.150938 11.061507 12.102435 7.350285 8.685877 6.286653 9.804311 4.956687 2.779750 2.415790 2.415974 1.394853 1.394892 0.000000 4.072825 4.102120 4.995569 1.096744 2.161174 2.161772 2.762957 2.758459 5.127633 5.259523 6.356059 6.580874 7.486464 7.582872 0.000000 4.076037 4.098041 4.971904 1.096635 2.162506 2.160225 2.742180 2.777339 4.923691 5.070856 6.013568 6.264530 7.049543 7.157876 1.765629 0.000000 2.638205 5.113622 6.377039 2.168884 2.769688 1.097404 4.178934 2.151643 3.722496 4.541574 4.443812 5.780556 5.704114 6.274513 3.072189 2.509502 0.000000 2.648492 5.098534 6.381794 2.169797 2.750655 1.097160 4.181928 2.149547 4.005412 4.776118 4.906779 6.145865 6.247988 6.773773 2.528909 3.071473 1.750294 0.000000 5.064532 2.688577 4.010989 2.159346 1.097347 2.763050 2.162752 4.172387 6.356742 6.947714 7.286239 8.310061 8.595191 9.047636 2.496769 3.066365 3.112495 2.530951 0.000000 5.045664 2.701001 4.007712 2.159698 1.097347 2.741206 2.161589 4.171947 6.174898 6.795567 6.965985 8.052290 8.196718 8.679964 3.065661 2.516748 2.527418 3.046604 1.765579 0.000000 6.431293 2.110973 2.582991 2.748190 2.153495 4.160759 1.097872 5.175973 7.391786 7.576203 8.421985 8.756288 9.497734 9.647603 3.099406 2.509725 4.345162 4.702321 3.064321 2.497268 0.000000 6.439324 2.103872 2.594683 2.739029 2.152576 4.169592 1.097620 5.167492 7.536968 7.703039 8.683336 8.984032 9.837672 9.971664 2.522367 3.051884 4.707869 4.381180 2.504562 3.062761 1.773255 0.000000 2.090304 6.452430 7.438685 2.724311 4.149318 2.126849 5.138208 1.097943 2.524346 2.580923 3.719764 3.804199 4.652809 4.686714 3.045293 2.509148 2.478161 3.038131 4.678993 4.342362 5.018701 5.303602 0.000000 2.057110 6.502497 7.510105 2.788396 4.193263 2.157693 5.207351 1.096308 2.878414 2.934841 4.215539 4.302658 5.260374 5.295447 2.559371 3.143530 3.060372 2.489881 4.356965 4.716714 5.404396 5.081481 1.788407 0.000000 7.461109 1.019500 2.009287 4.076253 2.653838 5.081836 2.044293 6.470628 8.597474 9.108293 9.429114 10.358187 10.641518 11.064884 4.601648 4.276886 4.994838 5.251452 2.986528 2.468404 2.413467 2.952476 6.571847 6.829855 0.000000 2.668969 8.491414 9.402281 4.705945 6.205977 4.041454 7.117047 2.532218 2.177051 1.085728 3.414452 2.128314 3.874330 3.383112 4.606226 4.586116 4.546462 4.596676 6.568259 6.549249 7.035070 7.040829 2.296586 2.364380 8.732768 0.000000 2.633082 9.420341 10.690076 6.098090 7.034215 4.648103 8.443322 3.951863 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2.783807 5.166438 5.347213 6.418329 6.710221 7.581649 7.717665 1.777785 0.000000 2.618648 5.174000 6.503681 2.187504 2.811824 1.107029 4.246086 2.157847 3.955277 4.785871 4.825490 6.144925 6.171635 6.743879 3.103128 2.542037 0.000000 2.638375 5.186189 6.493419 2.187797 2.811684 1.106614 4.249787 2.159861 3.978241 4.800132 4.858560 6.163867 6.205260 6.771550 2.543582 3.102444 1.778283 0.000000 5.123208 2.703317 4.020017 2.189351 1.107020 2.815718 2.165809 4.238058 6.467355 7.103958 7.426322 8.509954 8.774295 9.264563 2.538526 3.101800 3.154086 2.604223 0.000000 5.083628 2.709938 4.067703 2.176862 1.111567 2.789188 2.182832 4.212055 6.424593 7.069003 7.374054 8.470712 8.720394 9.216334 3.092634 2.533258 2.573315 3.127505 1.778869 0.000000 6.500440 2.173552 2.764101 2.772617 2.185177 4.219969 1.119821 5.208746 7.646003 7.850967 8.856204 9.211307 10.071380 10.240033 3.082903 2.533530 4.433679 4.771048 3.092731 2.564468 0.000000 6.584111 2.091980 2.632442 2.851535 2.189393 4.281792 1.104480 5.299635 7.745919 7.966131 8.951726 9.333750 10.177570 10.358450 2.629182 3.187571 4.819131 4.471556 2.505789 3.103270 1.786570 0.000000 2.122668 6.585564 7.678369 2.811535 4.249406 2.188731 5.268472 1.110762 2.750542 2.839790 4.069133 4.189826 5.095348 5.154780 3.143281 2.584349 2.526645 3.093608 4.798625 4.431685 5.117746 5.519566 0.000000 2.123455 6.611622 7.689212 2.829267 4.262480 2.189293 5.291101 1.110602 2.760505 2.850960 4.082039 4.204776 5.111791 5.172124 2.609110 3.164883 3.092154 2.517055 4.460730 4.787769 5.438695 5.237430 1.803235 0.000000 7.486585 1.034936 2.071524 4.112246 2.659570 5.116371 2.093802 6.510372 8.821740 9.378101 9.801480 10.785878 11.148270 11.604994 4.650082 4.330420 5.017950 5.299005 2.955227 2.445247 2.555434 2.972351 6.678881 6.908605 0.000000 2.787570 8.632665 9.645116 4.791207 6.309636 4.112889 7.242883 2.593541 2.193845 1.093977 3.456965 2.174116 3.925217 3.443784 4.680618 4.674674 4.635163 4.638030 6.687440 6.663411 7.123144 7.241289 2.348019 2.352536 8.858322 0.000000 2.561432 9.690885 11.029539 6.278326 7.256959 4.774120 8.708799 4.033116 2.166849 3.439934 1.094478 3.917939 2.190186 3.455259 6.636348 6.606963 4.659598 4.697315 7.235553 7.179203 8.930392 9.012597 4.500242 4.511075 9.590763 4.349530 0.000000 9.185020 2.112934 1.027910 5.444688 4.314547 6.800645 2.934899 7.974102 10.412921 10.700011 11.556593 12.073212 12.828195 13.074672 5.655768 5.392183 6.901586 7.112197 4.752827 4.463313 2.881132 3.268530 7.970421 8.176613 2.439400 9.984795 11.510123 0.000000 9.408017 2.054907 1.020047 5.746120 4.448579 6.997424 3.234582 8.276265 10.692901 11.083207 11.775459 12.479137 13.088366 13.421369 5.814970 6.016798 7.204964 7.040158 4.472884 4.758224 3.731883 3.283038 8.497888 8.375195 2.632865 10.425399 11.648962 1.732076 0.000000 4.659858 11.120314 12.119424 7.276470 8.786955 6.494293 9.725832 4.966213 3.434439 2.170960 3.919823 1.096130 3.437143 2.177440 7.139490 7.122594 6.900551 6.914708 9.128242 9.094187 9.566777 9.695889 4.710734 4.724501 11.330368 2.488196 5.013997 12.435871 12.903447 0.000000 4.551798 11.987478 13.274206 8.355543 9.516594 6.957411 10.887227 5.870312 3.435485 3.927208 2.167713 3.436410 1.095888 2.183066 8.573020 8.539240 6.943509 6.981228 9.564454 9.505885 11.003199 11.106168 6.096513 6.113634 11.939479 5.021105 2.519858 13.716773 13.937787 4.346660 0.000000 5.329504 12.599893 13.747678 8.758071 10.148735 7.630776 11.316201 6.225506 3.928624 3.450819 3.446093 2.180679 2.185830 1.095019 8.779038 8.750144 7.830134 7.858756 10.350823 10.301257 11.273322 11.396326 6.182008 6.200426 12.686480 4.345541 4.363587 14.121128 14.486537 2.513207 2.519793 0.000000 3.6184245 0.1477651 0.1427656 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= 167 167 167 167 167 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6008 LenP2D= 19561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.82D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -613.523180440418 -613.616761474475 -0.093581034057 -613.790110806318 -0.173349331843 -613.790036796584 0.000074009734 -613.800267984701 -0.010231188117 -613.800706605795 -0.000438621094 -613.800711856227 -0.000005250432 -613.800715087423 -0.000003231197 -613.800581039353 0.000134048071 -613.800581163776 -0.000000124423 -613.800581181091 -0.000000017314 -613.800581253687 -0.000000072597 -613.800581256801 -0.000000003114 -613.800581256851 -0.000000000050 -613.800581256867 -0.000000000015 -613.800581257 15 6.116400679535e+02 -3.067562391147e+03 1.023013769480e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.93173297e-01 3.24608103e-01 1.16776017e+00 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 8 7 7 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 0.001012218 -0.034804418 0.001898798 -0.000544118 -0.004927561 -0.014124485 0.017135563 0.003792824 0.000892561 -0.003205206 -0.006878388 0.000271627 -0.001047068 0.005189903 -0.001000795 -0.002730336 -0.003913120 -0.003648467 -0.009007268 -0.009559700 -0.008744133 0.024959589 0.009997647 -0.000870333 0.003599026 0.005438404 -0.003638912 -0.005751277 0.022455678 -0.003072333 -0.004488779 -0.018758767 0.003561646 -0.003130371 0.007018814 -0.000363496 -0.004370271 -0.006057255 0.001753187 -0.014638769 0.007124291 0.004915549 0.001175937 0.004966362 -0.006133006 -0.000924141 0.006383427 0.005823713 -0.001539363 -0.002335472 0.006180968 0.001649179 -0.003919162 -0.005598911 0.003048356 -0.003246612 -0.004013754 -0.001301125 -0.005455981 0.006493432 -0.004536743 0.011691158 0.009573660 0.005101408 0.001777475 -0.002778291 -0.004842866 0.006583398 0.004237077 0.002280988 0.007643363 -0.006578128 -0.007940498 -0.014078013 0.010128603 0.006027565 0.000837535 -0.002376867 0.004339919 -0.004918326 -0.000557040 -0.000404712 0.017999060 0.014157976 0.010724791 -0.004141382 -0.010101916 -0.001125447 0.006401469 -0.000973154 -0.003700107 -0.004558254 0.002581745 -0.005826076 0.002251604 0.002103480 0.034804418 0.008163006 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.820547733358 -613.820605286629 -0.000057553271 -613.820604070234 0.000001216395 -613.820606080896 -0.000002010661 -613.820606090477 -0.000000009581 -613.820606109815 -0.000000019338 -613.820606110080 -0.000000000265 -613.820606110176 -0.000000000096 -613.820606110182 -0.000000000005 -613.820606110 9 6.106519087435e+02 -3.034493639209e+03 1.007250458867e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 402653184 MDV= 281225855 LenX= 281225855 LenY= 281194438 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.784205 -14.001572 -13.991233 -9.958898 -9.950413 -9.909868 -9.904529 -9.903086 -9.901883 -9.898205 -9.897655 -9.896558 -9.896110 -9.891543 -0.960211 -0.867699 -0.768534 -0.735456 -0.710156 -0.675686 -0.670695 -0.644488 -0.593714 -0.551417 -0.536404 -0.522975 -0.521420 -0.476727 -0.459550 -0.438262 -0.437012 -0.430921 -0.410552 -0.408537 -0.395851 -0.389973 -0.372451 -0.362822 -0.357243 -0.335409 -0.328973 -0.316187 -0.312622 -0.301746 -0.296956 -0.291646 -0.282442 -0.272645 -0.269258 -0.222410 -0.188137 -0.181583 -0.171429 -0.033710 -0.021014 0.052834 0.068886 0.076150 0.080129 0.091293 0.101539 0.107929 0.117039 0.132853 0.136363 0.140864 0.144963 0.147229 0.150354 0.159839 0.162334 0.166070 0.173963 0.181318 0.192568 0.198749 0.200368 0.211634 0.219999 0.221866 0.234450 0.240665 0.243869 0.251899 0.265819 0.269567 0.278518 0.294619 0.296409 0.302863 0.312764 0.320879 0.332047 0.339133 0.340429 0.352076 0.364505 0.371912 0.375457 0.383513 0.402342 0.405856 0.407637 0.420467 0.424981 0.433739 0.441215 0.444417 0.450663 0.466798 0.476501 0.479974 0.491721 0.500059 0.513157 0.525550 0.538662 0.559579 0.599932 0.605711 0.623822 0.637648 0.653924 0.658485 0.701328 0.715203 0.723540 0.789143 0.834668 0.836188 0.878065 0.902789 0.909254 0.913926 0.933574 0.945811 0.949481 0.962937 0.981219 0.988116 0.995022 1.005114 1.011690 1.027723 1.056650 1.092229 1.117616 1.136127 1.142863 1.148748 1.172290 1.181058 1.183668 1.203660 1.252816 1.293110 1.306137 1.313204 1.433032 1.494362 1.537048 1.805270 22.283471 22.490375 22.534080 22.556664 22.559146 22.612759 22.635066 22.664364 22.675440 22.679041 22.774441 31.418465 31.485765 41.571119 29.116075 22.051060 22.051360 15.957223 15.958774 15.958785 15.956107 15.956352 15.955071 15.958521 15.954764 15.956295 15.956896 15.957734 2.525166 1.921985 1.530549 1.445798 1.644894 1.643182 1.659945 1.701135 1.645793 1.466223 1.553808 1.294137 1.423026 1.299325 1.346561 0.941450 1.370067 1.380187 1.429282 1.140604 1.282401 1.255003 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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 H 1S 2S 16 H 1S 2S 17 H 1S 2S 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 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|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 1.13233 0.85935 0.94431 0.90922 0.96380 1.15818 1.30719 0.16738 0.36585 0.46282 1.15941 0.83102 0.84000 0.75318 0.84040 1.02840 1.13970 0.07912 0.29727 0.31954 1.15924 0.83136 0.82900 0.73701 0.90315 1.09292 1.07756 0.19744 0.40442 0.35171 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0.51456 0.26014 0.51446 0.28160 0.51444 0.27970 0.50685 0.25417 0.51708 0.23561 0.51214 0.23884 0.50093 0.23764 0.50036 0.20128 0.51636 0.26214 0.51615 0.25815 0.51590 0.25775 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 O N N 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 -0.270428 -0.288046 -0.583823 -0.360353 -0.384066 -0.401097 -0.337985 -0.312338 0.367839 -0.351807 -0.381268 -0.223407 -0.197500 -0.258484 0.191866 0.186751 0.212207 0.216931 0.221760 0.178101 0.171410 0.225301 0.203936 0.205861 0.238980 0.247310 0.249021 0.261430 0.298353 0.221500 0.225693 0.226350 0.00000 6.93587741e-01 4.18370015e-01 5.66281807e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.7629 1.0634 1.4393 2.5121 -71.7103 -83.3088 -87.0923 -2.0989 10.7172 -0.8188 8.9935 -2.6050 -6.3885 -2.0989 10.7172 -0.8188 54.8422 -3.6652 -12.4597 -36.5160 -15.1948 65.2975 17.1629 -2.5889 -2.2478 8.7677 -7117.4450 -431.9118 -140.4711 -63.4622 385.6513 -13.0058 16.9780 -30.2312 23.9275 -1555.7470 -1541.5551 -101.2509 23.7571 6.3358 1.0551 0 -613.8206061 6.249E-9 2.065E-5 6.6864349,-1.936753,-4.7496819,-1.560444,7.9679998,-0.6087246 C01 [X(C11H18N2O1)] 0.6935877 0.41837 0.5662818 @ 0.000014074 -0.000061579 -0.000000653 0.000044128 -0.000058975 0.000048408 0.000006338 0.000033426 0.000047630 -0.000003178 0.000002874 0.000008417 0.000017975 0.000002406 -0.000016554 -0.000021130 0.000008010 -0.000004907 -0.000046298 0.000060772 0.000035677 0.000026977 0.000030468 -0.000004712 -0.000001392 0.000024567 -0.000003978 0.000014084 0.000001491 0.000001005 0.000002573 -0.000006772 -0.000014156 -0.000007246 0.000017946 0.000007827 0.000002265 -0.000027626 -0.000013197 0.000006159 -0.000002202 0.000007291 -0.000002904 0.000013868 0.000008674 -0.000000870 -0.000011561 0.000006162 -0.000005620 -0.000008860 -0.000010470 0.000015468 0.000000594 -0.000009170 0.000003262 0.000014011 -0.000003103 -0.000004109 -0.000015813 -0.000006936 0.000012846 -0.000029979 -0.000014068 -0.000010473 0.000013139 0.000004019 -0.000000155 -0.000004895 0.000011044 -0.000008519 -0.000001054 0.000000245 0.000001550 0.000043024 -0.000065684 -0.000022905 0.000000277 0.000014780 0.000004853 -0.000007460 -0.000016924 -0.000013211 -0.000025274 -0.000028904 -0.000008147 0.000006949 0.000010877 -0.000010473 -0.000007915 0.000016459 0.000000082 -0.000001813 -0.000015482 -0.000006003 -0.000002043 0.000000384 176.13049999999993 AuxInfo=1/0/N:14,4,12,13,5,6,10,11,7,8,9,3,2,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:32ONNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s1s6;s1;s9;s9;s10;s11;s12s13;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s2;s10;s11;s3;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2133 CBGUSER 000050865 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:14,4,12,13,5,6,10,11,7,8,9,3,2,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:32ONNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s1s6;s1;s9;s9;s10;s11;s12s13;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s2;s10;s11;s3;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26471.inp" -scrdir="/scratch/" chk=000050865-Freq.chk nprocshared=8 mem=31GB #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 000050865 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 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000140 0.000044 0.093991 0.030634 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.001189e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 802.7706756943 176 408 176 53 53 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 32 32 32 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 0 176.13049999999993 AuxInfo=1/0/N:14,4,12,13,5,6,10,11,7,8,9,3,2,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:32ONNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s1s6;s1;s9;s9;s10;s11;s12s13;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s2;s10;s11;s3;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 7.463918 0.000000 8.727945 1.423876 0.000000 3.814439 3.864512 4.997036 0.000000 4.985874 2.478772 3.773447 1.544883 0.000000 2.416770 5.048214 6.317244 1.545932 2.569624 0.000000 6.336121 1.480843 2.431694 2.568311 1.541608 3.947009 0.000000 1.474371 6.375416 7.547532 2.551498 3.930767 1.530165 5.119795 0.000000 1.404313 8.768233 9.986803 5.004128 6.294205 3.738042 7.567455 2.466831 0.000000 2.497387 9.226252 10.328231 5.363624 6.814526 4.402863 7.900493 2.900405 1.418089 0.000000 2.384723 9.826394 11.107247 6.193764 7.352735 4.790603 8.720213 3.738629 1.418160 2.458898 0.000000 3.762924 10.633794 11.718115 6.769882 8.228631 5.809381 9.294656 4.314444 2.444528 1.414997 2.823707 0.000000 3.687502 11.149841 12.400368 7.436206 8.671877 6.102591 9.991240 4.910446 2.445120 2.831332 1.408280 2.441000 0.000000 4.234798 11.525375 12.689246 7.694270 9.068007 6.541467 10.257841 5.152467 2.833605 2.459078 2.454146 1.411753 1.417498 0.000000 4.135264 4.166282 5.128815 1.109885 2.178287 2.185613 2.796808 2.788106 5.187088 5.363166 6.446206 6.730801 7.612175 7.745101 0.000000 4.119961 4.154485 5.145309 1.110248 2.181041 2.184393 2.794683 2.783807 5.166437 5.347214 6.418329 6.710221 7.581649 7.717665 1.777785 0.000000 2.618648 5.174000 6.503680 2.187504 2.811824 1.107029 4.246086 2.157848 3.955277 4.785871 4.825490 6.144925 6.171635 6.743878 3.103128 2.542037 0.000000 2.638375 5.186190 6.493419 2.187797 2.811684 1.106614 4.249788 2.159861 3.978241 4.800131 4.858559 6.163866 6.205260 6.771549 2.543582 3.102444 1.778284 0.000000 5.123208 2.703317 4.020016 2.189352 1.107020 2.815718 2.165810 4.238059 6.467355 7.103958 7.426322 8.509954 8.774295 9.264563 2.538526 3.101800 3.154086 2.604224 0.000000 5.083628 2.709938 4.067702 2.176863 1.111568 2.789188 2.182833 4.212056 6.424594 7.069003 7.374054 8.470712 8.720395 9.216335 3.092635 2.533258 2.573315 3.127506 1.778870 0.000000 6.500441 2.173551 2.764100 2.772618 2.185178 4.219970 1.119820 5.208747 7.646004 7.850967 8.856204 9.211308 10.071381 10.240033 3.082904 2.533531 4.433679 4.771049 3.092731 2.564469 0.000000 6.584111 2.091981 2.632442 2.851535 2.189393 4.281792 1.104480 5.299635 7.745919 7.966131 8.951725 9.333749 10.177569 10.358449 2.629182 3.187572 4.819131 4.471556 2.505789 3.103271 1.786570 0.000000 2.122668 6.585565 7.678369 2.811534 4.249406 2.188732 5.268472 1.110762 2.750542 2.839790 4.069133 4.189825 5.095349 5.154780 3.143281 2.584349 2.526645 3.093608 4.798626 4.431686 5.117746 5.519566 0.000000 2.123455 6.611622 7.689212 2.829266 4.262479 2.189293 5.291101 1.110602 2.760505 2.850961 4.082039 4.204776 5.111792 5.172124 2.609110 3.164882 3.092154 2.517055 4.460730 4.787770 5.438695 5.237430 1.803235 0.000000 7.486585 1.034936 2.071524 4.112246 2.659570 5.116371 2.093802 6.510373 8.821740 9.378101 9.801480 10.785877 11.148270 11.604994 4.650082 4.330420 5.017950 5.299005 2.955227 2.445246 2.555434 2.972351 6.678881 6.908605 0.000000 2.787570 8.632665 9.645116 4.791206 6.309636 4.112890 7.242883 2.593540 2.193844 1.093978 3.456965 2.174116 3.925217 3.443784 4.680618 4.674674 4.635163 4.638029 6.687440 6.663412 7.123144 7.241289 2.348019 2.352535 8.858322 0.000000 2.561432 9.690885 11.029538 6.278326 7.256959 4.774120 8.708799 4.033115 2.166850 3.439934 1.094477 3.917938 2.190185 3.455259 6.636347 6.606963 4.659598 4.697314 7.235553 7.179203 8.930392 9.012597 4.500242 4.511075 9.590763 4.349530 0.000000 9.185020 2.112934 1.027910 5.444689 4.314547 6.800645 2.934898 7.974102 10.412921 10.700012 11.556593 12.073212 12.828196 13.074672 5.655769 5.392183 6.901586 7.112197 4.752827 4.463313 2.881132 3.268530 7.970421 8.176613 2.439401 9.984795 11.510123 0.000000 9.408016 2.054907 1.020047 5.746120 4.448579 6.997423 3.234582 8.276265 10.692901 11.083207 11.775458 12.479136 13.088366 13.421369 5.814970 6.016798 7.204963 7.040159 4.472883 4.758223 3.731883 3.283039 8.497887 8.375195 2.632865 10.425398 11.648962 1.732076 0.000000 4.659857 11.120314 12.119423 7.276469 8.786954 6.494293 9.725832 4.966212 3.434439 2.170959 3.919823 1.096130 3.437143 2.177440 7.139490 7.122593 6.900551 6.914707 9.128242 9.094187 9.566777 9.695889 4.710733 4.724501 11.330368 2.488195 5.013997 12.435871 12.903447 0.000000 4.551798 11.987478 13.274206 8.355542 9.516594 6.957411 10.887228 5.870312 3.435485 3.927207 2.167714 3.436410 1.095888 2.183066 8.573020 8.539240 6.943509 6.981228 9.564454 9.505885 11.003199 11.106167 6.096513 6.113634 11.939479 5.021105 2.519858 13.716773 13.937787 4.346660 0.000000 5.329504 12.599893 13.747678 8.758071 10.148735 7.630776 11.316202 6.225506 3.928624 3.450819 3.446093 2.180680 2.185830 1.095019 8.779038 8.750144 7.830134 7.858756 10.350823 10.301258 11.273322 11.396326 6.182008 6.200426 12.686480 4.345541 4.363587 14.121128 14.486537 2.513207 2.519793 0.000000 C11H18N2O 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 0 176.13049999999993 AuxInfo=1/0/N:14,4,12,13,5,6,10,11,7,8,9,3,2,1/E:(3,4)(7,8)/CRV:1.3,3.3,4.3,7.3,8.3,11.3/rA:32ONNCCCCCC3C3C3C3C3C3HHHHHHHHHHHHHHHHHH/rB:;s2;;s4;s4;s2s5;s1s6;s1;s9;s9;s10;s11;s12s13;s4;s4;s6;s6;s5;s5;s7;s7;s8;s8;s2;s10;s11;s3;s3;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 3.6184247 0.1477651 0.1427656 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= 7260 NPrTT= 36394 LenC2= 6008 LenP2D= 19561. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 9.82D-04 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 165 165 165 165 165 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -613.561779513400 -613.644248697880 -0.082469184480 -613.804909993679 -0.160661295799 -613.804557165276 0.000352828403 -613.819923789093 -0.015366623817 -613.820465063898 -0.000541274805 -613.820478434428 -0.000013370530 -613.820486725988 -0.000008291560 -613.820684661082 -0.000197935094 -613.820684719958 -0.000000058876 -613.820684792625 -0.000000072667 -613.820684840123 -0.000000047498 -613.820684845329 -0.000000005205 -613.820684845438 -0.000000000109 -613.820684845425 0.000000000013 -613.820684845449 -0.000000000024 -613.820684845 16 6.106515466197e+02 -3.034492996459e+03 1.007250089299e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200506. IVT= 114302 IEndB= 114302 NGot= 4160749568 MDV= 4039321591 LenX= 4039321591 LenY= 4039290174 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 4160749068 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095646. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.58D-15 1.01D-09 XBig12= 2.61D+02 1.01D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.58D-15 1.01D-09 XBig12= 9.27D+01 2.31D+00. 96 vectors produced by pass 2 Test12= 6.58D-15 1.01D-09 XBig12= 3.05D-01 6.49D-02. 96 vectors produced by pass 3 Test12= 6.58D-15 1.01D-09 XBig12= 5.62D-05 6.32D-04. 48 vectors produced by pass 4 Test12= 6.58D-15 1.01D-09 XBig12= 8.95D-09 1.02D-05. 3 vectors produced by pass 5 Test12= 6.58D-15 1.01D-09 XBig12= 4.85D-13 8.38D-08. 2 vectors produced by pass 6 Test12= 6.58D-15 1.01D-09 XBig12= 2.43D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 4.14D-15 Solved reduced A of dimension 437 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 137.65 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 203.417 -0.621 127.821 -1.609 -0.210 81.727 292.230 2.939 248.877 -4.470 -0.108 132.548 (Enter /mnt/data/applications/G09/g09/l716.exe) PT873.400S 2017-05-16T10:43:48.000+02:00 -18.78421 -14.00157 -13.99123 -9.95891 -9.95041 -9.90987 -9.90454 -9.90310 -9.90190 -9.89821 -9.89767 -9.89657 -9.89611 -9.89155 -0.96021 -0.86770 -0.76854 -0.73546 -0.71016 -0.67569 -0.67070 -0.64449 -0.59372 -0.55142 -0.53641 -0.52298 -0.52142 -0.47673 -0.45955 -0.43826 -0.43701 -0.43093 -0.41056 -0.40854 -0.39585 -0.38998 -0.37245 -0.36283 -0.35725 -0.33541 -0.32898 -0.31619 -0.31263 -0.30175 -0.29696 -0.29165 -0.28244 -0.27265 -0.26926 -0.22241 -0.18814 -0.18158 -0.17143 -0.03372 -0.02102 0.05283 0.06889 0.07615 0.08012 0.09129 0.10153 0.10792 0.11703 0.13285 0.13635 0.14086 0.14496 0.14723 0.15035 0.15983 0.16233 0.16607 0.17396 0.18131 0.19256 0.19874 0.20036 0.21163 0.22000 0.22185 0.23445 0.24066 0.24386 0.25190 0.26581 0.26948 0.27850 0.29457 0.29640 0.30284 0.31275 0.32088 0.33204 0.33916 0.34043 0.35208 0.36449 0.37186 0.37542 0.38348 0.40223 0.40586 0.40763 0.42044 0.42498 0.43366 0.44122 0.44440 0.45066 0.46679 0.47649 0.47997 0.49172 0.50005 0.51315 0.52555 0.53866 0.55958 0.59993 0.60572 0.62384 0.63771 0.65392 0.65862 0.70132 0.71520 0.72353 0.78914 0.83466 0.83619 0.87805 0.90278 0.90925 0.91391 0.93357 0.94581 0.94948 0.96293 0.98122 0.98811 0.99503 1.00510 1.01169 1.02770 1.05667 1.09223 1.11754 1.13613 1.14286 1.14874 1.17228 1.18105 1.18366 1.20366 1.25281 1.29310 1.30613 1.31319 1.43303 1.49436 1.53704 1.80528 22.28346 22.49037 22.53407 22.55666 22.55914 22.61275 22.63505 22.66435 22.67543 22.67903 22.77443 31.41846 31.48576 41.57112 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 O N N 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 -0.270418 -0.288022 -0.583826 -0.360455 -0.384057 -0.401195 -0.338083 -0.312236 0.367703 -0.351779 -0.381298 -0.223429 -0.197513 -0.258447 0.191905 0.186790 0.212234 0.216957 0.221775 0.178120 0.171439 0.225319 0.203937 0.205839 0.238981 0.247321 0.249067 0.261428 0.298354 0.221548 0.225698 0.226342 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 O N N C C C C C C C C C C C -0.270418 -0.049042 -0.024044 0.018239 0.015839 0.027996 0.058675 0.097540 0.367703 -0.104457 -0.132230 -0.001881 0.028185 -0.032106 0.00000 -6.99566581e-01 3.34208181e-01 -6.13060259e-01 2.03417175e+02 -6.20546098e-01 1.27820865e+02 -1.60897136e+00 -2.09845872e-01 8.17267474e+01 -0.0006 -0.0004 0.0007 6.4633 6.9600 24.9734 26.3285 42.3078 56.1763 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 25.5460 42.2600 54.9324 61.5945 107.3817 112.5231 117.5490 147.2139 155.0623 183.8252 231.7053 234.0271 329.5693 380.0950 392.9168 412.8367 427.3003 477.5464 504.2374 517.5355 583.0541 611.1224 692.8454 722.8923 741.5272 758.4613 780.6081 788.7349 823.1553 857.3672 889.9547 959.8838 964.1113 967.1003 981.6974 984.3144 1011.7549 1022.7851 1026.7184 1064.6848 1077.8087 1084.1681 1106.8747 1144.0786 1152.3263 1165.9242 1166.7358 1178.1671 1218.7534 1221.1329 1237.3555 1242.6292 1268.7543 1287.7329 1290.7493 1302.1708 1313.6156 1348.9671 1369.9766 1377.7198 1392.9912 1443.7469 1467.3371 1469.1459 1470.0563 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