Gaussian 09 GINC-KIMIK2065 CBGUSER 000050958 EM64L-G09RevD.01 16-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 286.2194999999998 0 1 AuxInfo=1/0/N:23,22,21,20,16,15,18,13,14,19,12,9,11,7,10,6,8,17,5,4,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s5;s6;s10;s7s11;s6;s8s13;s7;s9s15;s3s8;s9;s17s18;s10;s11;s20;s21s22;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11253.inp" -scrdir="/scratch/" chk=000050958.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 000050958 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 18 18 19 20 20 21 21 22 22 23 3 3 17 5 6 7 8 9 10 13 12 15 14 17 16 18 11 20 12 21 24 14 25 26 16 27 28 19 19 29 30 22 31 23 32 23 33 34 1.2518 1.2519 1.426 1.4235 1.4205 1.4117 1.4114 1.4163 1.4383 1.4138 1.3975 1.4016 1.3945 1.403 1.3977 1.4025 1.417 1.4184 1.3987 1.4059 1.0906 1.3973 1.0876 1.0751 1.3933 1.0884 1.0879 1.3924 1.3924 1.0881 1.0871 1.3975 1.0869 1.3912 1.0887 1.3856 1.0861 1.0856 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 5 5 6 4 4 8 4 4 10 4 4 12 5 5 14 5 5 16 6 6 11 10 10 12 7 7 11 6 6 14 8 8 13 7 7 16 9 9 15 3 3 8 9 9 19 17 17 18 10 10 22 11 11 23 20 20 23 21 21 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 17 17 6 7 7 8 9 9 10 13 13 12 15 15 14 17 17 16 18 18 11 20 20 12 21 21 11 24 24 14 25 25 13 26 26 16 27 27 15 28 28 8 19 19 19 29 29 18 30 30 22 31 31 23 32 32 23 33 33 22 34 34 122.5197 118.7387 118.7417 120.9984 118.8357 120.1659 120.2125 120.5039 119.2836 119.5125 116.7817 123.7057 119.6481 119.9373 120.4146 118.978 119.8466 121.1754 119.2817 119.729 120.9894 119.1243 124.2422 116.6336 120.0082 120.5704 119.4214 121.541 119.1445 119.3145 122.3704 120.8892 116.7404 120.6589 130.1109 109.2302 120.9349 120.5736 118.4915 120.5065 120.729 118.7645 122.2684 117.1853 120.5464 120.5691 120.6016 118.8292 120.0253 122.6884 117.2863 122.2285 121.1826 116.5889 121.1125 120.52 118.3675 119.9438 119.9299 120.1263 119.5112 120.1932 120.2956 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 1 1 2 2 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 13 13 4 4 10 10 4 4 15 15 4 4 12 12 5 5 17 17 5 5 14 14 5 5 18 18 5 5 16 16 6 6 20 20 6 6 11 11 10 10 21 21 10 10 12 12 6 6 25 25 7 7 27 27 3 3 8 8 9 9 29 29 10 10 31 31 11 11 32 32 20 20 33 33 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 22 17 17 17 17 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 11 11 11 11 20 20 20 20 12 12 12 12 21 21 21 21 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 23 8 19 8 19 8 9 8 9 10 13 10 13 12 15 12 15 14 17 14 17 16 18 16 18 11 20 11 20 14 25 14 25 11 24 11 24 16 27 16 27 13 26 13 26 3 19 3 19 15 28 15 28 19 29 19 29 12 21 12 21 22 31 22 31 7 24 7 24 23 32 23 32 8 26 8 26 9 28 9 28 18 30 18 30 17 30 17 30 23 33 23 33 22 34 22 34 21 34 21 34 179.9729 -0.0087 -0.0403 179.9781 0.0048 179.9954 179.9908 -0.0186 -179.9957 -0.0092 0.0185 -179.995 -179.9955 0.0186 -0.0093 -179.9953 0.0047 179.9954 -179.9861 0.0047 0.0093 -179.9952 180.0 -0.0045 -0.0182 179.9816 179.9962 -0.0039 0.0045 -179.9893 179.9904 -0.0034 -0.0001 179.9987 179.9857 -0.0155 -0.0095 179.9954 -179.9953 0.0096 -0.0094 179.9826 -179.9999 -0.008 -179.9811 -0.0001 0.0095 179.9904 0.0002 179.9967 -179.9953 0.0012 -0.0002 -179.9968 179.9952 -0.0013 0.009 -179.9815 -179.9909 0.0186 179.9813 -0.0125 -0.0189 179.9873 0.0002 -179.9986 179.9908 -0.0079 -0.0098 179.9925 179.9996 0.0019 0.0048 -179.9887 179.9989 0.0054 -0.0001 -179.9967 179.9951 -0.0015 179.9772 -0.0183 -0.0047 179.9998 0.0049 -179.9994 -179.9985 -0.0028 0.0099 -179.9974 -179.996 -0.0033 0.0001 179.9974 179.9978 -0.0049 0.0 -179.9973 -179.9927 0.01 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 204 204 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 34 34 34 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= 12880 NPrTT= 67677 LenC2= 11240 LenP2D= 37035. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 9.99D-05 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 204 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.01348 0.01750 0.01784 0.01816 0.01869 0.01881 0.01910 0.01938 0.01962 0.01973 0.01992 0.02009 0.02027 0.02032 0.02060 0.02062 0.02076 0.02089 0.02108 0.02114 0.02115 0.02118 0.02122 0.02143 0.02151 0.02151 0.02189 0.02192 0.02205 0.02245 0.09522 0.10714 0.15815 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16019 0.16037 0.21988 0.22385 0.22536 0.22549 0.22678 0.23433 0.23917 0.24343 0.24530 0.24608 0.24739 0.24959 0.25001 0.25125 0.28414 0.32466 0.34721 0.34922 0.34980 0.34989 0.35046 0.35062 0.35116 0.35198 0.35265 0.35321 0.35771 0.36093 0.36458 0.38160 0.38687 0.40001 0.40202 0.40614 0.41322 0.42071 0.42427 0.43309 0.43596 0.44211 0.44638 0.44750 0.44943 0.45176 0.45380 0.45526 0.45974 0.45991 0.46273 0.47156 0.47319 0.75022 0.77820 0.82751 RFO step: Lambda=-4.81039303D-07. 1 2 0.00019408 0.00000004 0.00000012 0.00000012 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 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 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 2.45266 2.45078 2.79771 2.72789 2.70848 2.74985 2.74436 2.73188 2.75084 2.71182 2.65390 2.73382 2.72483 2.72563 2.73335 2.68114 2.73963 2.70581 2.69427 2.71266 2.07348 2.62333 2.06652 2.05689 2.60595 2.07126 2.07021 2.67147 2.64594 2.06946 2.06397 2.64327 2.06643 2.63496 2.07163 2.70117 2.06987 2.06925 2.12964 2.05778 2.09577 2.10762 2.08829 2.08728 2.10201 2.07946 2.10172 2.09765 2.04968 2.13586 2.08963 2.08323 2.11033 2.04879 2.04532 2.18907 2.09299 2.08604 2.10415 2.07763 2.14881 2.05675 2.08634 2.09005 2.10679 2.12785 2.08144 2.07390 2.14127 2.08846 2.05345 2.11701 2.06925 2.09692 2.11055 2.06642 2.10621 2.11184 2.06341 2.10793 2.15706 2.00377 2.12236 2.10789 2.08361 2.09168 2.10305 2.06107 2.11907 2.11741 2.09521 2.07057 2.10928 2.07094 2.10296 2.10484 2.09080 2.08754 2.08804 2.10313 2.09201 3.14103 -0.00056 -0.00029 3.14130 -0.00002 3.14157 3.14158 -0.00002 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00001 0.00001 -3.14158 0.00002 3.14157 -3.14157 -0.00002 0.00002 -3.14157 -3.14158 0.00002 0.00000 3.14159 3.14159 -0.00001 0.00002 -3.14159 -3.14157 0.00000 -0.00001 3.14159 3.14159 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14157 -3.14155 0.00007 -3.14159 0.00001 -0.00004 3.14155 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00001 -3.14159 -3.14159 0.00000 3.14159 -0.00001 0.00000 3.14159 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00002 3.14155 3.14159 -0.00002 0.00000 3.14159 -3.14159 0.00000 -3.14158 0.00001 0.00002 -3.14158 -0.00002 3.14158 3.14157 -0.00002 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 -0.00012 0.00008 0.00002 0.00012 -0.00002 -0.00001 0.00006 -0.00004 -0.00004 0.00002 0.00009 0.00000 0.00014 0.00011 0.00003 0.00008 0.00003 0.00002 0.00004 0.00006 0.00000 0.00002 0.00002 -0.00001 0.00003 0.00000 0.00000 0.00024 -0.00008 0.00000 -0.00001 0.00000 0.00002 0.00002 0.00000 0.00008 0.00001 0.00001 -0.00014 0.00011 0.00003 -0.00001 0.00000 0.00002 0.00004 -0.00005 0.00001 0.00002 0.00001 -0.00003 -0.00001 0.00003 -0.00002 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-0.00014 0.00000 -0.00002 0.00002 0.00001 0.00006 -0.00006 -0.00007 -0.00001 0.00008 0.00005 -0.00021 0.00016 0.00007 0.00026 -0.00033 -0.00009 0.00015 -0.00006 -0.00006 0.00017 -0.00010 0.00043 0.00011 -0.00054 0.00005 -0.00011 0.00006 0.00022 -0.00005 -0.00017 -0.00006 0.00006 0.00000 -0.00008 0.00005 0.00002 0.00007 -0.00006 -0.00001 -0.00001 0.00004 -0.00004 0.00014 0.00013 -0.00011 -0.00011 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 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 -0.00001 0.00000 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 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 2.45247 2.45087 2.79761 2.72817 2.70839 2.74976 2.74444 2.73169 2.75072 2.71192 2.65410 2.73382 2.72515 2.72574 2.73338 2.68133 2.73966 2.70588 2.69436 2.71278 2.07346 2.62334 2.06655 2.05688 2.60603 2.07126 2.07022 2.67203 2.64574 2.06946 2.06393 2.64325 2.06647 2.63498 2.07162 2.70131 2.06990 2.06928 2.12920 2.05829 2.09569 2.10756 2.08827 2.08736 2.10216 2.07931 2.10171 2.09768 2.04969 2.13582 2.08957 2.08336 2.11025 2.04857 2.04565 2.18897 2.09319 2.08598 2.10401 2.07763 2.14879 2.05676 2.08635 2.09011 2.10672 2.12778 2.08143 2.07398 2.14132 2.08826 2.05361 2.11707 2.06951 2.09660 2.11047 2.06656 2.10616 2.11178 2.06358 2.10783 2.15749 2.00388 2.12182 2.10793 2.08351 2.09174 2.10327 2.06102 2.11889 2.11734 2.09527 2.07057 2.10920 2.07100 2.10299 2.10491 2.09074 2.08753 2.08804 2.10317 2.09198 3.14117 -0.00043 -0.00040 3.14119 -0.00002 3.14158 3.14158 -0.00001 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14159 0.00002 3.14157 -3.14158 -0.00003 0.00001 -3.14157 -3.14158 0.00002 0.00000 -3.14159 -3.14159 0.00000 0.00002 -3.14159 -3.14157 0.00001 0.00000 3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14157 -3.14155 0.00007 -3.14159 0.00001 -0.00004 3.14156 -0.00001 3.14159 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00001 0.00000 -3.14159 -3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14159 0.00000 -0.00002 3.14155 3.14159 -0.00003 0.00000 3.14159 -3.14159 0.00000 -3.14157 0.00002 0.00001 -3.14158 -0.00002 3.14157 3.14157 -0.00002 0.00000 3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000237 0.000039 0.001131 0.000194 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.984303e-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 1 2 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 15 15 16 17 18 18 19 20 20 21 21 22 22 23 3 3 17 5 6 7 8 9 10 13 12 15 14 17 16 18 11 20 12 21 24 14 25 26 16 27 28 19 19 29 30 22 31 23 32 23 33 34 1.2979 1.2969 1.4805 1.4435 1.4333 1.4552 1.4523 1.4456 1.4557 1.435 1.4044 1.4467 1.4419 1.4423 1.4464 1.4188 1.4497 1.4319 1.4257 1.4355 1.0972 1.3882 1.0936 1.0885 1.379 1.0961 1.0955 1.4137 1.4002 1.0951 1.0922 1.3988 1.0935 1.3944 1.0963 1.4294 1.0953 1.095 -DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-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 = 0.0001|-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 1 1 2 5 5 6 4 4 8 4 4 10 4 4 12 5 5 14 5 5 16 6 6 11 10 10 12 7 7 11 6 6 14 8 8 13 7 7 16 9 9 15 3 3 8 9 9 19 17 17 18 10 10 22 11 11 23 20 20 23 21 21 22 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 2 17 17 6 7 7 8 9 9 10 13 13 12 15 15 14 17 17 16 18 18 11 20 20 12 21 21 11 24 24 14 25 25 13 26 26 16 27 27 15 28 28 8 19 19 19 29 29 18 30 30 22 31 31 23 32 32 23 33 33 22 34 34 122.0194 117.9019 120.0787 120.7576 119.6503 119.5921 120.4364 119.1441 120.4195 120.1863 117.4378 122.3759 119.7267 119.3605 120.9128 117.3869 117.1884 125.4247 119.9196 119.5213 120.5591 119.0395 123.1176 117.8429 119.5387 119.7513 120.71 121.9168 119.2576 118.8256 122.6858 119.6601 117.6541 121.2956 118.5595 120.1449 120.9259 118.397 120.6771 120.9996 118.225 120.7755 123.5904 114.8076 121.602 120.773 119.3823 119.8446 120.4957 118.0907 121.4136 121.3186 120.0466 118.6348 120.8526 118.6564 120.491 120.5984 119.7941 119.6075 119.6362 120.5004 119.8634 -DE/DX = -0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0001|-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 = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-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 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 1 1 2 2 6 6 7 7 5 5 7 7 5 5 6 6 4 4 9 9 4 4 8 8 4 4 13 13 4 4 10 10 4 4 15 15 4 4 12 12 5 5 17 17 5 5 14 14 5 5 18 18 5 5 16 16 6 6 20 20 6 6 11 11 10 10 21 21 10 10 12 12 6 6 25 25 7 7 27 27 3 3 8 8 9 9 29 29 10 10 31 31 11 11 32 32 20 20 33 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 13 13 13 13 15 15 15 15 17 17 17 17 18 18 18 18 20 20 20 20 21 21 21 21 22 22 22 17 17 17 17 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 13 13 13 13 12 12 12 12 15 15 15 15 14 14 14 14 17 17 17 17 16 16 16 16 18 18 18 18 11 11 11 11 20 20 20 20 12 12 12 12 21 21 21 21 14 14 14 14 16 16 16 16 19 19 19 19 19 19 19 19 22 22 22 22 23 23 23 23 23 23 23 8 19 8 19 8 9 8 9 10 13 10 13 12 15 12 15 14 17 14 17 16 18 16 18 11 20 11 20 14 25 14 25 11 24 11 24 16 27 16 27 13 26 13 26 3 19 3 19 15 28 15 28 19 29 19 29 12 21 12 21 22 31 22 31 7 24 7 24 23 32 23 32 8 26 8 26 9 28 9 28 18 30 18 30 17 30 17 30 23 33 23 33 22 34 22 34 21 34 21 179.9679 -0.0321 -0.0169 179.9831 -0.0011 179.9989 179.9991 -0.0009 179.9999 0.0 -0.0002 179.9999 -179.9996 0.0004 0.0005 -179.9995 0.0012 179.9986 -179.9989 -0.0014 0.0009 -179.9988 -179.9991 0.0012 -0.0003 -180.0003 -180.0004 -0.0004 0.001 -179.9999 -179.999 0.0002 -0.0004 179.9996 179.9996 -0.0004 0.0002 -180.0001 -179.9998 -0.0002 -0.0002 -179.9989 -179.9974 0.0039 -179.9997 0.0003 -0.0025 179.9976 -0.0003 179.9999 179.9994 -0.0004 0.0001 -179.9996 -179.9996 0.0006 0.0004 -179.9997 -179.9996 0.0003 179.9999 -0.0004 -0.0001 179.9996 0.0 -180.0 -179.9999 0.0001 -0.0002 179.9999 179.9997 -0.0002 -0.0009 179.9977 180.0 -0.0014 -0.0002 179.9996 -179.9999 -0.0001 -179.999 0.0007 0.001 -179.9993 -0.0012 179.9991 179.9986 -0.0011 -0.0002 179.9998 180.0001 0.0001 -0.0001 180.0 -180.0002 -0.0001 0.0003 -179.9998 -179.9997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 286.2194999999998 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13264 0.85891 0.98273 0.91708 0.90719 1.36721 1.05589 0.18412 0.43108 0.36905 1.13262 0.85892 0.98044 0.91973 1.30422 0.98457 1.05336 0.37584 0.22740 0.38116 1.15951 0.83052 0.89556 0.58289 0.98509 0.99929 0.99025 0.07805 0.14802 0.30504 1.17422 0.81359 0.74805 0.46261 0.92939 0.93478 0.79103 -0.12700 0.06879 0.21263 1.17422 0.81358 0.74854 0.46608 0.93407 0.92928 0.79351 -0.10808 -0.07098 0.21259 1.17427 0.81368 0.75299 0.42748 0.92640 0.93447 0.77746 -0.16124 -0.27070 0.21076 1.17423 0.81368 0.75644 0.38148 0.94610 0.93766 0.78181 -0.20017 -0.33392 0.20193 1.17422 0.81368 0.75737 0.39300 0.92842 0.95312 0.78796 -0.12794 -0.09647 0.20221 1.17428 0.81371 0.76247 0.37996 0.94828 0.94019 0.76132 -0.13150 -0.36363 0.19343 1.17428 0.81367 0.75276 0.44609 0.92700 0.93053 0.77652 -0.08653 -0.08034 0.21104 1.17425 0.81368 0.75688 0.40350 0.94244 0.93716 0.77830 -0.15837 -0.34433 0.20063 1.17432 0.81377 0.74911 0.61942 0.93960 0.94489 0.74787 0.32200 0.25679 0.24493 1.17435 0.81385 0.74912 0.58745 0.94207 0.94060 0.74018 0.22660 0.12784 0.24230 1.17430 0.81385 0.75184 0.55981 0.93876 0.97067 0.73612 0.06585 0.15773 0.22672 1.17435 0.81389 0.75211 0.57910 0.94501 0.94175 0.74257 0.19694 0.13512 0.23856 1.17432 0.81392 0.74864 0.57612 0.93747 0.94212 0.76120 0.18746 0.13244 0.24507 1.17421 0.81377 0.75901 0.34853 0.91486 0.85454 0.86679 -0.09595 -0.04664 0.21974 1.17432 0.81395 0.74873 0.56692 0.92483 0.94784 0.76698 0.06611 0.21651 0.24966 1.17434 0.81394 0.75286 0.58547 0.97768 0.92204 0.73490 0.16835 0.10407 0.21176 1.17433 0.81397 0.75107 0.54329 0.93147 0.93977 0.75850 0.03756 0.15949 0.24015 1.17433 0.81393 0.75296 0.55519 0.92769 0.94933 0.75653 0.08355 0.20648 0.24304 1.17437 0.81405 0.75565 0.52217 0.93148 0.94640 0.75015 0.02571 0.09966 0.23805 1.17436 0.81408 0.75484 0.52531 0.95268 0.92766 0.75392 0.15425 -0.04204 0.23642 0.51858 0.22740 0.52214 0.24258 0.51168 0.17757 0.51945 0.22751 0.51889 0.22688 0.51814 0.22835 0.51049 0.19974 0.52191 0.24298 0.52004 0.22787 0.51951 0.24009 0.52012 0.23799 -6.1245 -4.0750 0.0001 7.3563 -135.7461 -118.0289 -135.7983 -19.1435 -0.0017 0.0027 -5.8883 11.8289 -5.9406 -19.1435 -0.0017 0.0027 -217.5445 -42.7443 -0.0035 -48.7932 -83.4459 -0.0314 19.4588 5.2935 0.0117 -0.0087 -7471.3956 -2192.8683 -145.2422 -464.5622 -0.1099 -150.3815 0.0244 -0.0106 0.0004 -1604.9541 -1320.4955 -460.3015 0.0073 -0.0001 35.8586 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.2194999999998 AuxInfo=1/0/N:23,22,21,20,16,15,18,13,14,19,12,9,11,7,10,6,8,17,5,4,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s5;s6;s10;s7s11;s6;s8s13;s7;s9s15;s3s8;s9;s17s18;s10;s11;s20;s21s22;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269663 0.000000 1.297889 1.296896 0.000000 6.176653 5.345850 5.085210 0.000000 4.849896 4.372431 3.864121 1.443539 0.000000 6.586854 5.268132 5.358989 1.433268 2.500849 0.000000 7.351897 6.739950 6.357884 1.455158 2.505917 2.496317 0.000000 3.720676 2.929525 2.575845 2.513328 1.452253 2.912279 3.839108 0.000000 4.993107 5.154706 4.319205 2.491249 1.445646 3.810395 2.867455 2.514944 0.000000 8.032397 6.611628 6.791524 2.504273 3.830643 1.455681 2.883801 4.367956 4.995164 0.000000 8.946181 7.765853 7.770547 2.880215 4.323564 2.503913 2.474314 5.225584 5.169700 1.449749 0.000000 8.620758 7.789086 7.555747 2.473152 3.785919 2.859445 1.404386 4.986318 4.271841 2.484474 1.425747 0.000000 5.773383 4.123733 4.484602 2.451336 2.832940 1.435032 3.789437 2.466942 4.278456 2.532878 3.836648 4.293424 0.000000 4.389269 2.801821 3.097755 2.847023 2.472784 2.477508 4.302181 1.441918 3.807064 3.812573 4.981259 5.145987 1.388206 0.000000 7.411171 7.240772 6.611191 2.504929 2.878601 3.812571 1.446676 4.330731 2.459355 4.330456 3.798308 2.480456 4.956030 5.166848 0.000000 6.396529 6.584313 5.764852 2.870126 2.503593 4.303078 2.458679 3.834583 1.446426 5.171874 4.932788 3.738746 5.143289 4.975861 1.379012 0.000000 2.382167 2.407980 1.480484 3.803788 2.470537 4.352664 4.975673 1.442343 2.843487 5.808030 6.613840 6.239097 3.817233 2.563290 5.140610 4.289906 0.000000 4.083529 4.839631 3.747198 3.786388 2.474714 4.975178 4.286228 2.880125 1.418798 6.270169 6.559438 5.690609 5.139576 4.320367 3.749820 2.488354 2.442939 0.000000 2.684443 3.633789 2.438565 4.291265 2.848047 5.190437 5.150098 2.493151 2.450767 6.606557 7.170296 6.524847 4.958344 3.843652 4.909798 3.773014 1.413682 1.400169 0.000000 8.775543 7.073676 7.489896 3.833831 5.039216 2.539054 4.314280 5.289988 6.308599 1.431854 2.467997 3.773987 3.006434 4.394639 5.760887 6.585598 6.717163 7.512502 7.685343 0.000000 10.349783 9.074280 9.154135 4.315690 5.758997 3.817653 3.782098 6.631113 6.567970 2.495554 1.435478 2.486715 5.027316 6.273147 4.966625 6.207318 8.033415 7.969332 8.605410 2.830901 0.000000 10.171311 8.463967 8.887270 4.971264 6.280428 3.815196 5.144877 6.650959 7.461253 2.467559 2.837361 4.263107 4.404841 5.793017 6.556146 7.551160 8.086232 8.733505 9.003557 1.398759 2.441016 0.000000 10.897393 9.382327 9.646519 5.172881 6.590972 4.325756 4.935208 7.237472 7.578859 2.870630 2.461255 3.762569 5.258663 6.613668 6.225186 7.393132 8.676071 8.940793 9.419411 2.456655 1.394360 1.429399 0.000000 9.515315 8.811916 8.504558 3.466964 4.667021 3.956682 2.163900 5.957972 4.902111 3.473651 2.178349 1.097237 5.390569 6.215464 2.698825 4.072792 7.137549 6.298034 7.275071 4.644295 2.701682 4.888189 4.091564 0.000000 6.412759 4.499571 5.116272 3.448247 3.926206 2.192788 4.681769 3.440657 5.371811 2.769759 4.207460 4.952670 1.093556 2.128888 5.939907 6.213817 4.688829 6.202149 5.923756 2.678764 5.178720 4.023774 5.114213 6.036176 0.000000 4.049395 2.058871 2.776599 3.935457 3.458440 3.458508 5.390614 2.182775 4.689192 4.683533 5.947133 6.207186 2.151622 1.088458 6.229677 5.949907 2.806890 4.966722 4.210703 5.029437 7.176074 6.413930 7.377752 7.284817 2.442526 0.000000 8.446893 8.335803 7.686447 3.489077 3.974520 4.684022 2.191443 5.426712 3.458727 4.950240 4.123514 2.700168 5.925511 6.231820 1.096062 2.155306 6.210735 4.641305 5.886926 6.348297 5.057754 6.958938 6.408277 2.453035 6.860121 7.302979 0.000000 6.778747 7.281749 6.331562 3.965342 3.483240 5.398436 3.458455 4.700877 2.188854 6.243596 5.911450 4.633342 6.206841 5.942374 2.155877 1.095508 4.901672 2.698102 4.094416 7.664049 7.120046 8.593511 8.359242 4.782883 7.285400 6.866056 2.498767 0.000000 4.698490 5.778910 4.603252 4.664758 3.466178 5.942503 4.912952 3.975230 2.176441 7.168963 7.307388 6.295734 6.205568 5.415366 4.081649 2.707215 3.433573 1.095110 2.164688 8.464177 8.680120 9.635981 9.737628 6.756597 7.277056 6.048368 4.788143 2.453301 0.000000 2.259142 3.872889 2.577351 5.383263 3.939884 6.252516 6.218782 3.465189 3.448529 7.679822 8.262478 7.602046 5.922348 4.714919 5.885682 4.664597 2.155337 2.178883 1.092204 8.724707 9.697611 10.058501 10.503532 8.326005 6.834572 4.900514 6.813204 4.803103 2.514483 0.000000 8.379528 6.499298 7.081688 4.210817 5.198979 2.788067 4.982232 5.143148 6.574880 2.194064 3.467420 4.670698 2.690983 4.016267 6.411619 7.067784 6.508065 7.649415 7.621634 1.093508 3.924019 2.149021 3.438197 5.615914 1.999975 4.442472 7.114220 8.162254 8.665024 8.606885 0.000000 11.084795 9.950257 9.932417 4.934651 6.351917 4.686067 4.103891 7.371025 6.969248 3.480934 2.184420 2.702225 5.982942 7.163441 5.053834 6.387316 8.728612 8.387759 9.162999 3.927102 1.096259 3.441683 2.167310 2.452109 6.219706 8.114414 4.904636 7.190047 8.992177 10.249972 5.020273 0.000000 10.811116 8.965983 9.515205 5.948178 7.196845 4.699385 6.216330 7.424421 8.437038 3.456405 3.932683 5.358430 5.054849 6.425502 7.637051 8.600401 8.837693 9.667435 9.842345 2.163059 3.429273 1.095328 2.188601 5.965375 4.466412 6.908411 8.053985 9.653732 10.603429 10.874078 2.467065 4.343276 0.000000 11.990019 10.450014 10.736320 6.241688 7.668177 5.420750 5.907735 8.332454 8.617508 3.965538 3.456922 4.650539 6.329119 7.693161 7.130993 8.353168 9.770889 9.993267 10.503016 3.443246 2.166363 2.191104 1.095001 4.793794 6.121752 8.432049 7.203005 9.282485 10.763437 11.588937 4.331579 2.506366 2.515792 0.000000 0.5657892 0.1696900 0.1305391 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= 244 245 245 245 245 MxSgAt= 34 MxSgA2= 34. 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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 34 34 34 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= 12880 NPrTT= 67677 LenC2= 11166 LenP2D= 36670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.11D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 243 243 244 244 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -972.213357675316 -972.321312929504 -0.107955254187 -970.559774267440 1.761538662064 -972.532375818229 -1.972601550789 -972.536563620031 -0.004187801803 -972.548307511633 -0.011743891601 -972.603440080330 -0.055132568697 -972.608557268727 -0.005117188397 -972.609114269171 -0.000557000445 -972.609249755863 -0.000135486692 -972.609258603057 -0.000008847193 -972.609256936168 0.000001666889 -972.609256291776 0.000000644392 -972.609256224932 0.000000066844 -972.609255993814 0.000000231118 -972.609259718065 -0.000003724251 -972.609284864536 -0.000025146472 -972.609283103118 0.000001761418 -972.609284877910 -0.000001774792 -972.609284972255 -0.000000094346 -972.609284977210 -0.000000004955 -972.609284977557 -0.000000000347 -972.609284977636 -0.000000000078 -972.609284977690 -0.000000000054 -972.609284978 24 9.696591319092e+02 -5.725691076903e+03 2.052939333621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 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. -2.40954619e+00 -1.60323917e+00 2.35138412e-05 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 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 0.057962931 -0.011043382 0.000036235 -0.008476412 0.056149221 -0.000015013 -0.010759055 -0.014237228 -0.000041328 0.009846069 0.013032476 -0.000036954 -0.008089028 0.002391181 0.000008217 -0.001149044 -0.000310794 0.000027116 -0.026456462 -0.001909767 0.000032004 0.011676496 0.013186665 0.000006190 0.012627659 0.003593266 -0.000008149 0.001226067 0.016406278 0.000002001 -0.004451898 -0.010439316 -0.000017688 0.005231424 -0.014959372 -0.000009799 0.006322368 0.000561830 0.000005791 -0.058976481 0.034671482 0.000005720 0.029373657 -0.028782062 -0.000010645 -0.033837886 -0.026949120 0.000002405 0.007342759 -0.020459770 0.000020295 0.009013956 -0.000844660 -0.000010134 0.011520454 -0.016605054 0.000005498 -0.000020909 0.012868270 -0.000014098 -0.023675336 0.002434150 0.000009256 0.017049180 0.021524392 0.000022336 -0.015335020 -0.024643185 -0.000015875 -0.002317800 -0.003417604 0.000000853 -0.004028056 0.003080799 -0.000001700 0.017342636 -0.004174897 -0.000007933 -0.005130853 -0.002613333 0.000001720 0.004465569 -0.003306392 0.000003098 -0.000071596 -0.005072888 0.000001202 0.004093265 0.007317876 0.000000824 0.005728217 0.003223888 -0.000001102 0.000473645 -0.006068498 -0.000000048 -0.001954796 0.005944703 -0.000000772 -0.006565720 -0.000549152 0.000000478 0.058976481 0.014504643 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -972.641238584415 -972.641629725770 -0.000391141355 -972.641632936166 -0.000003210396 -972.641626196845 0.000006739321 -972.641626498691 -0.000000301846 -972.641652976938 -0.000026478247 -972.641661217590 -0.000008240652 -972.641654105390 0.000007112200 -972.641661012965 -0.000006907575 -972.641661560535 -0.000000547569 -972.641661567614 -0.000000007079 -972.641661568260 -0.000000000646 -972.641661568334 -0.000000000074 -972.641661568338 -0.000000000004 -972.641661568 14 9.679253711417e+02 -5.657471217943e+03 2.019856879591e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 212154 IEndB= 212154 NGot= 402653184 MDV= 402521427 LenX= 402521427 LenY= 402457482 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 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 -18.786331 -18.784575 -14.199118 -9.972746 -9.950692 -9.945496 -9.944271 -9.940111 -9.939648 -9.939347 -9.938739 -9.937441 -9.932492 -9.931909 -9.930019 -9.929429 -9.929076 -9.926099 -9.925199 -9.924810 -9.924591 -9.924238 -9.916712 -1.094057 -0.936707 -0.837831 -0.812601 -0.786508 -0.774702 -0.748761 -0.724561 -0.714335 -0.696866 -0.680680 -0.674575 -0.633449 -0.600031 -0.588436 -0.585431 -0.560688 -0.550506 -0.525731 -0.495769 -0.492501 -0.482610 -0.474437 -0.457745 -0.455566 -0.446388 -0.437912 -0.428556 -0.419062 -0.413604 -0.402937 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15.953562 15.953500 15.955259 15.953811 15.955584 15.953117 15.954101 15.952953 2.484091 2.813233 1.482081 1.518094 1.574047 1.525218 1.667535 1.611089 1.687511 1.655868 1.698582 1.754762 1.836443 1.524348 1.429646 1.621586 1.528247 1.703377 1.541371 1.396356 1.633685 1.563730 1.564932 1.454467 1.679710 1.540661 1.421310 2.028618 1.541118 1.340390 1.457876 1.332928 1.544151 0.917152 1.406274 1.394280 1.420153 0.973829 1.503217 1.485232 1.036059 1.450983 1.024036 1.610026 1.552099 1.151187 1.162859 2.300799 1.206142 1.295618 2.367358 1.246061 2.598693 1.356054 2.020975 1.858167 1.439204 1.422798 1.631885 1.491068 1.640513 1.590670 1.756576 2.813254 1.247453 1.223480 1.267579 1.822759 1.235137 1.616273 1.207542 1.295957 1.423016 1.364715 1.757274 1.954042 1.428345 1.436737 2.120974 1.670257 1.356538 1.442064 1.507210 1.381724 1.478624 1.410187 1.607783 1.162338 1.357681 1.270901 1.778330 1.334182 1.942862 1.555757 1.353707 1.462843 1.824799 1.313285 1.977301 1.467001 2.051171 1.726429 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57.407132 57.411269 57.412820 57.411598 57.407586 57.403626 57.407293 57.396873 57.402022 57.392949 57.393511 57.386337 57.391843 57.381138 80.066380 105.850916 105.837703 9.679253711417D+02 PT4174.200S 2017-05-16T09:02:08.000+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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.205899 -0.218252 0.025792 -0.008095 0.107202 0.414432 0.540759 0.214427 0.521499 0.134971 0.495858 -0.812691 -0.544358 -0.395668 -0.519397 -0.518760 0.191135 -0.475837 -0.445421 -0.349602 -0.463026 -0.257680 -0.251477 0.254016 0.235281 0.310750 0.253034 0.254229 0.253511 0.289772 0.235109 0.252096 0.240396 0.241892 0.00000 -9.94550 -9.94427 -9.94011 -9.93965 -9.93935 -9.93874 -9.93744 -9.93249 -9.93191 -9.93002 -9.92943 -9.92908 -9.92610 -9.92520 -9.92481 -9.92459 -9.92424 -9.91671 -1.09406 -0.93671 -0.83783 -0.81260 -0.78651 -0.77470 -0.74876 -0.72456 -0.71434 -0.69687 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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 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 -18.78633 -18.78457 -14.19912 -9.97275 -9.95069 -9.94550 -9.94427 -9.94011 -9.93965 -9.93935 -9.93874 -9.93744 -9.93249 -9.93191 -9.93002 -9.92943 -9.92908 -9.92610 -9.92520 -9.92481 -9.92459 -9.92424 -9.91671 -1.09406 -0.93671 -0.83783 -0.81260 -0.78651 -0.77470 -0.74876 -0.72456 -0.71434 -0.69687 -0.68068 -0.67458 -0.63345 -0.60003 -0.58844 -0.58543 -0.56069 -0.55051 -0.52573 -0.49577 -0.49250 -0.48261 -0.47444 -0.45774 -0.45557 -0.44639 -0.43791 -0.42856 -0.41906 -0.41360 -0.40294 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6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S 1.13275 0.85884 0.98923 0.93131 0.88735 1.34764 1.05413 0.20097 0.43622 0.38056 1.13274 0.85885 0.98764 0.93314 1.31410 0.92879 1.05194 0.41042 0.22082 0.38724 1.15967 0.83047 0.89232 0.65377 0.96495 0.97102 0.96847 0.09231 0.13607 0.31552 1.17429 0.81365 0.74455 0.51679 0.91536 0.91886 0.78334 -0.08496 -0.01417 0.21771 1.17431 0.81365 0.74426 0.53369 0.91820 0.91129 0.78215 -0.09662 -0.06418 0.22308 1.17432 0.81372 0.75006 0.47123 0.91712 0.92277 0.77352 -0.14538 -0.25035 0.21761 1.17432 0.81375 0.75196 0.44416 0.93186 0.91350 0.77320 -0.18780 -0.33601 0.20757 1.17434 0.81377 0.75226 0.47089 0.90161 0.93029 0.77233 -0.16797 -0.15922 0.20962 1.17436 0.81376 0.75823 0.44693 0.93353 0.91911 0.75004 -0.12482 -0.36497 0.20112 1.17434 0.81372 0.75008 0.49013 0.91470 0.91908 0.76907 -0.08385 -0.11525 0.21631 1.17433 0.81375 0.75269 0.46268 0.92568 0.91873 0.76938 -0.15524 -0.33909 0.20685 1.17435 0.81382 0.74784 0.62639 0.93191 0.93500 0.74865 0.32142 0.25779 0.25119 1.17436 0.81391 0.74935 0.57560 0.93686 0.93579 0.74561 0.15545 0.12230 0.24035 1.17436 0.81391 0.75085 0.58111 0.93768 0.94372 0.73801 0.14626 0.14915 0.22844 1.17438 0.81392 0.75221 0.58394 0.94316 0.92590 0.74232 0.18788 0.12995 0.24091 1.17436 0.81395 0.74940 0.57590 0.93510 0.92568 0.76000 0.17828 0.12873 0.24659 1.17435 0.81383 0.75586 0.42084 0.88133 0.83850 0.85463 -0.13534 -0.04524 0.23080 1.17434 0.81397 0.74848 0.58025 0.91716 0.94377 0.76350 0.06747 0.21454 0.25001 1.17437 0.81396 0.75311 0.60015 0.97664 0.90960 0.73247 0.15846 0.11611 0.21565 1.17436 0.81399 0.75118 0.54847 0.92955 0.93163 0.75831 0.03725 0.14897 0.24308 1.17437 0.81397 0.75285 0.56405 0.91452 0.94531 0.75401 0.08773 0.19923 0.24742 1.17441 0.81408 0.75466 0.54419 0.92441 0.93264 0.74468 0.02351 0.09926 0.24207 1.17441 0.81412 0.75438 0.54257 0.94401 0.91351 0.74940 0.14814 -0.03430 0.24114 0.51497 0.23431 0.51829 0.25236 0.50660 0.18386 0.51536 0.23499 0.51510 0.23581 0.51460 0.23457 0.50584 0.20420 0.51871 0.25094 0.51610 0.23459 0.51535 0.25088 0.51537 0.24913 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.218997 -0.225684 0.015426 0.014568 0.060183 0.355381 0.513471 0.302066 0.492697 0.151684 0.470227 -0.808362 -0.449569 -0.463483 -0.494566 -0.488001 0.210440 -0.473506 -0.450523 -0.336783 -0.453456 -0.253905 -0.247385 0.250729 0.229353 0.309542 0.249651 0.249081 0.250827 0.289955 0.230350 0.249308 0.233778 0.235502 0.00000 -2.51261751e+00 -1.62628122e+00 -1.52897305e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -6.3864 -4.1336 -0.0004 7.6074 -137.3368 -117.7894 -137.2075 -19.6159 -0.0038 0.0008 -6.5589 12.9885 -6.4296 -19.6159 -0.0038 0.0008 -240.0919 -47.4602 -0.0115 -53.0009 -87.3993 -0.0299 18.8414 5.1577 -0.0001 -0.0029 -7860.2784 -2264.9508 -148.1484 -505.7464 -0.2056 -178.6313 0.0032 -0.0364 -0.0148 -1673.7712 -1384.8915 -477.1695 -0.0215 -0.0068 30.2856 0 -972.6416616 7.361E-9 7.736E-5 -4.8763527,9.6566103,-4.7802576,-14.5839225,-0.0028136,0.0006277 C01 [X(C20H11N1O2)] -2.5126175 -1.6262812 -0.0001529 @ -0.000092788 0.000123120 -0.000013131 0.000043242 0.000093447 -0.000012448 0.000135452 -0.000270519 0.000036202 -0.000160180 -0.000007635 0.000000168 0.000086772 -0.000006325 0.000000671 -0.000050116 -0.000034709 -0.000000332 0.000149669 0.000019309 -0.000000040 0.000048118 -0.000222824 -0.000001448 -0.000167099 0.000066785 -0.000000227 0.000057693 0.000002962 -0.000000004 0.000027600 0.000041100 0.000000075 -0.000091971 -0.000047670 0.000000023 0.000027240 0.000046066 -0.000000097 -0.000004940 0.000054404 -0.000000594 -0.000085252 -0.000014075 0.000000070 0.000079599 -0.000028450 -0.000000078 0.000019288 0.000414987 -0.000007466 0.000159431 0.000055713 0.000000703 -0.000031309 -0.000284827 -0.000002573 0.000005081 0.000029290 0.000000246 -0.000049940 -0.000036244 0.000000009 0.000044307 0.000033092 -0.000000095 -0.000038559 -0.000041242 0.000000028 0.000007823 0.000000081 0.000000013 -0.000026487 0.000004088 0.000000253 -0.000058391 0.000020688 -0.000000050 0.000012560 -0.000012369 -0.000000051 -0.000022494 -0.000016388 -0.000000061 -0.000009422 -0.000010937 0.000000201 -0.000011729 -0.000020810 0.000000202 0.000008370 0.000019910 -0.000000136 -0.000004362 0.000005722 -0.000000012 0.000003278 0.000018884 -0.000000083 -0.000010487 0.000005373 0.000000061 286.2194999999998 AuxInfo=1/0/N:23,22,21,20,16,15,18,13,14,19,12,9,11,7,10,6,8,17,5,4,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s5;s6;s10;s7s11;s6;s8s13;s7;s9s15;s3s8;s9;s17s18;s10;s11;s20;s21s22;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2080 CBGUSER 000050958 EM64L-G09RevD.01 16-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 96 C1[X(C20H11NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.2194999999998 0 1 AuxInfo=1/0/N:23,22,21,20,16,15,18,13,14,19,12,9,11,7,10,6,8,17,5,4,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s5;s6;s10;s7s11;s6;s8s13;s7;s9s15;s3s8;s9;s17s18;s10;s11;s20;s21s22;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11334.inp" -scrdir="/scratch/" chk=000050958-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 000050958 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 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 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 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000395 0.000077 0.001015 0.000298 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.886208e-07 Optimization completed. -- Stationary point found. 1 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1697.0472918468 252 596 252 77 77 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 34 34 34 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 0 286.2194999999998 AuxInfo=1/0/N:23,22,21,20,16,15,18,13,14,19,12,9,11,7,10,6,8,17,5,4,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s5;s6;s10;s7s11;s6;s8s13;s7;s9s15;s3s8;s9;s17s18;s10;s11;s20;s21s22;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.269664 0.000000 1.297890 1.296896 0.000000 6.176653 5.345850 5.085210 0.000000 4.849896 4.372432 3.864122 1.443539 0.000000 6.586854 5.268131 5.358988 1.433267 2.500848 0.000000 7.351897 6.739950 6.357884 1.455157 2.505917 2.496317 0.000000 3.720675 2.929524 2.575844 2.513329 1.452254 2.912279 3.839109 0.000000 4.993106 5.154706 4.319205 2.491250 1.445646 3.810395 2.867455 2.514944 0.000000 8.032396 6.611628 6.791523 2.504272 3.830643 1.455681 2.883800 4.367956 4.995164 0.000000 8.946181 7.765853 7.770546 2.880215 4.323563 2.503913 2.474314 5.225585 5.169700 1.449749 0.000000 8.620759 7.789086 7.555747 2.473151 3.785919 2.859445 1.404386 4.986319 4.271841 2.484474 1.425747 0.000000 5.773383 4.123733 4.484602 2.451336 2.832941 1.435032 3.789437 2.466942 4.278457 2.532877 3.836647 4.293424 0.000000 4.389269 2.801820 3.097755 2.847024 2.472785 2.477508 4.302181 1.441918 3.807064 3.812573 4.981259 5.145987 1.388207 0.000000 7.411171 7.240773 6.611191 2.504930 2.878601 3.812571 1.446676 4.330732 2.459356 4.330456 3.798308 2.480456 4.956031 5.166849 0.000000 6.396530 6.584314 5.764853 2.870126 2.503593 4.303078 2.458679 3.834584 1.446427 5.171873 4.932788 3.738746 5.143289 4.975862 1.379012 0.000000 2.382167 2.407980 1.480483 3.803789 2.470538 4.352664 4.975673 1.442343 2.843487 5.808030 6.613840 6.239098 3.817234 2.563290 5.140611 4.289907 0.000000 4.083528 4.839631 3.747198 3.786388 2.474714 4.975178 4.286228 2.880125 1.418798 6.270168 6.559438 5.690609 5.139576 4.320367 3.749820 2.488355 2.442939 0.000000 2.684443 3.633790 2.438565 4.291265 2.848047 5.190436 5.150098 2.493150 2.450766 6.606556 7.170296 6.524846 4.958344 3.843651 4.909798 3.773014 1.413681 1.400168 0.000000 8.775543 7.073676 7.489896 3.833831 5.039216 2.539054 4.314280 5.289989 6.308600 1.431855 2.467996 3.773987 3.006434 4.394640 5.760887 6.585599 6.717164 7.512502 7.685343 0.000000 10.349783 9.074280 9.154135 4.315689 5.758996 3.817653 3.782097 6.631113 6.567970 2.495554 1.435478 2.486714 5.027316 6.273147 4.966625 6.207318 8.033416 7.969332 8.605409 2.830901 0.000000 10.171311 8.463966 8.887269 4.971264 6.280428 3.815197 5.144877 6.650959 7.461253 2.467560 2.837361 4.263107 4.404840 5.793018 6.556146 7.551160 8.086233 8.733504 9.003556 1.398759 2.441016 0.000000 10.897393 9.382327 9.646519 5.172881 6.590971 4.325757 4.935207 7.237472 7.578859 2.870630 2.461255 3.762569 5.258663 6.613668 6.225186 7.393132 8.676072 8.940793 9.419411 2.456655 1.394360 1.429400 0.000000 9.515315 8.811915 8.504557 3.466963 4.667020 3.956681 2.163899 5.957972 4.902111 3.473650 2.178349 1.097237 5.390568 6.215463 2.698825 4.072791 7.137549 6.298034 7.275070 4.644295 2.701681 4.888189 4.091563 0.000000 6.412759 4.499570 5.116272 3.448247 3.926207 2.192788 4.681769 3.440657 5.371810 2.769759 4.207460 4.952670 1.093555 2.128888 5.939908 6.213818 4.688829 6.202149 5.923756 2.678764 5.178720 4.023774 5.114213 6.036176 0.000000 4.049395 2.058870 2.776598 3.935457 3.458441 3.458508 5.390614 2.182775 4.689192 4.683533 5.947133 6.207187 2.151622 1.088458 6.229678 5.949907 2.806890 4.966722 4.210703 5.029437 7.176074 6.413930 7.377752 7.284817 2.442526 0.000000 8.446893 8.335802 7.686446 3.489077 3.974518 4.684021 2.191443 5.426712 3.458727 4.950240 4.123514 2.700168 5.925511 6.231819 1.096061 2.155305 6.210735 4.641305 5.886925 6.348297 5.057753 6.958938 6.408276 2.453034 6.860120 7.302979 0.000000 6.778747 7.281749 6.331562 3.965342 3.483240 5.398435 3.458455 4.700877 2.188854 6.243595 5.911450 4.633343 6.206842 5.942375 2.155877 1.095507 4.901672 2.698103 4.094416 7.664049 7.120045 8.593511 8.359242 4.782883 7.285400 6.866056 2.498767 0.000000 4.698490 5.778910 4.603252 4.664759 3.466178 5.942503 4.912953 3.975231 2.176441 7.168963 7.307388 6.295734 6.205569 5.415366 4.081650 2.707216 3.433573 1.095111 2.164687 8.464178 8.680120 9.635981 9.737629 6.756597 7.277056 6.048368 4.788144 2.453302 0.000000 2.259141 3.872889 2.577351 5.383264 3.939885 6.252516 6.218783 3.465189 3.448530 7.679822 8.262478 7.602047 5.922349 4.714919 5.885683 4.664598 2.155337 2.178883 1.092205 8.724708 9.697611 10.058501 10.503532 8.326005 6.834572 4.900514 6.813205 4.803104 2.514483 0.000000 8.379528 6.499297 7.081688 4.210817 5.198979 2.788067 4.982231 5.143148 6.574879 2.194064 3.467419 4.670698 2.690982 4.016266 6.411619 7.067784 6.508065 7.649414 7.621633 1.093509 3.924019 2.149021 3.438198 5.615913 1.999975 4.442472 7.114219 8.162254 8.665024 8.606884 0.000000 11.084795 9.950257 9.932417 4.934651 6.351917 4.686068 4.103891 7.371026 6.969249 3.480935 2.184421 2.702225 5.982942 7.163442 5.053834 6.387316 8.728613 8.387759 9.162999 3.927102 1.096259 3.441683 2.167309 2.452109 6.219706 8.114415 4.904636 7.190047 8.992178 10.249972 5.020273 0.000000 10.811116 8.965982 9.515204 5.948177 7.196845 4.699386 6.216330 7.424421 8.437038 3.456405 3.932682 5.358429 5.054849 6.425502 7.637051 8.600401 8.837694 9.667435 9.842344 2.163059 3.429273 1.095328 2.188601 5.965375 4.466412 6.908411 8.053984 9.653732 10.603429 10.874078 2.467065 4.343275 0.000000 11.990018 10.450014 10.736320 6.241688 7.668177 5.420751 5.907734 8.332454 8.617508 3.965538 3.456922 4.650538 6.329119 7.693161 7.130993 8.353168 9.770889 9.993267 10.503015 3.443245 2.166364 2.191104 1.095001 4.793794 6.121753 8.432049 7.203004 9.282485 10.763437 11.588937 4.331579 2.506366 2.515793 0.000000 C20H11NO2 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 0 286.2194999999998 AuxInfo=1/0/N:23,22,21,20,16,15,18,13,14,19,12,9,11,7,10,6,8,17,5,4,3,1,2/E:(22,23)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.1,23.1/rA:34O1O1NC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s5;s5;s6;s10;s7s11;s6;s8s13;s7;s9s15;s3s8;s9;s17s18;s10;s11;s20;s21s22;s12;s13;s14;s15;s16;s18;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5657891 0.1696900 0.1305391 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= 12880 NPrTT= 67677 LenC2= 11166 LenP2D= 36670. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 1.11D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 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= 242 243 243 244 244 MxSgAt= 34 MxSgA2= 34. 1 Closed 1 0 1 -972.243312118435 -972.334389806675 -0.091077688240 -968.987570305154 3.346819501521 -972.455864179837 -3.468293874682 -972.479194114793 -0.023329934957 -972.525705043595 -0.046510928802 -972.603264631346 -0.077559587751 -972.638232237971 -0.034967606625 -972.635781337478 0.002450900493 -972.631626050675 0.004155286803 -972.640918048947 -0.009291998273 -972.641553930801 -0.000635881854 -972.641557156364 -0.000003225563 -972.641554743610 0.000002412754 -972.641554235483 0.000000508127 -972.641553242622 0.000000992861 -972.641657051600 -0.000103808979 -972.641670009610 -0.000012958009 -972.641668673959 0.000001335651 -972.641670065560 -0.000001391601 -972.641670128722 -0.000000063162 -972.641670129340 -0.000000000618 -972.641670130453 -0.000000001113 -972.641670130525 -0.000000000072 -972.641670130546 -0.000000000021 -972.641670131 25 9.679253746430e+02 -5.657471274631e+03 2.019856938010e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212566 IEndB= 212566 NGot= 402653184 MDV= 402521015 LenX= 402521015 LenY= 402457070 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= 34. Will process 35 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111 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= 402652588 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= 770000000 NMat= 105 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= 105 NMatS0= 105 NMatT0= 0 NMatD0= 105 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 105 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 103 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 4.14D+03 5.56D+01. AX will form 103 AO Fock derivatives at one time. 102 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 1.14D+03 7.53D+00. 102 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 7.38D+00 2.65D-01. 102 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 4.37D-03 5.49D-03. 94 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.04D-06 8.93D-05. 24 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.11D-10 1.40D-06. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 1.85D-14 1.10D-08. InvSVY: IOpt=1 It= 1 EMax= 1.81D-14 Solved reduced A of dimension 529 with 105 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 290.36 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 509.267 8.607 278.391 -0.009 0.000 83.423 1445.485 -38.573 728.110 -0.045 -0.014 129.277 (Enter /mnt/data/applications/G09/g09/l716.exe) PT5068.500S 2017-05-16T09:23:29.000+02:00 -18.78633 -18.78458 -14.19912 -9.97275 -9.95069 -9.94550 -9.94427 -9.94011 -9.93965 -9.93935 -9.93874 -9.93744 -9.93249 -9.93191 -9.93002 -9.92943 -9.92907 -9.92610 -9.92520 -9.92481 -9.92459 -9.92424 -9.91671 -1.09406 -0.93671 -0.83783 -0.81260 -0.78651 -0.77470 -0.74876 -0.72456 -0.71434 -0.69687 -0.68068 -0.67457 -0.63345 -0.60003 -0.58844 -0.58543 -0.56069 -0.55051 -0.52573 -0.49577 -0.49250 -0.48261 -0.47444 -0.45775 -0.45557 -0.44639 -0.43791 -0.42856 -0.41906 -0.41360 -0.40294 -0.39450 -0.39263 -0.39184 -0.37497 -0.36880 -0.36647 -0.36066 -0.36007 -0.33709 -0.32917 -0.32768 -0.32125 -0.31081 -0.30061 -0.28474 -0.27237 -0.25530 -0.25074 -0.24646 -0.24461 -0.22740 -0.22288 -0.19784 -0.13700 -0.09836 -0.08233 -0.06134 -0.05174 -0.03193 -0.01256 0.03566 0.05023 0.06327 0.07934 0.08525 0.09348 0.10039 0.10230 0.10517 0.11417 0.11874 0.12674 0.13477 0.14789 0.15409 0.15532 0.16794 0.17033 0.17971 0.18791 0.19543 0.20003 0.20471 0.20739 0.21729 0.22299 0.22787 0.23329 0.23600 0.24562 0.25499 0.25714 0.26194 0.26581 0.27153 0.27995 0.28207 0.29183 0.29249 0.29633 0.30513 0.31593 0.31669 0.32306 0.32438 0.32624 0.32989 0.33568 0.33980 0.34380 0.35446 0.35693 0.35780 0.35952 0.36507 0.37045 0.37199 0.37671 0.37798 0.38768 0.39126 0.39757 0.40328 0.41057 0.41450 0.42454 0.42970 0.44797 0.44826 0.45633 0.46576 0.46674 0.47988 0.48985 0.49355 0.51126 0.51151 0.52446 0.52699 0.53643 0.54742 0.56304 0.57441 0.58000 0.59179 0.59390 0.59831 0.60567 0.60946 0.62420 0.63160 0.64810 0.65166 0.66161 0.68139 0.68742 0.69087 0.69805 0.70453 0.74310 0.74582 0.75817 0.77948 0.80452 0.81830 0.82148 0.85444 0.88302 0.88996 0.91136 0.93617 0.94090 0.94470 0.95809 0.95951 0.96900 0.97931 0.98473 0.99149 1.00347 1.02575 1.05187 1.08139 1.09813 1.10828 1.12347 1.15760 1.16978 1.18720 1.19662 1.22300 1.23711 1.25487 1.26444 1.27410 1.28761 1.37071 1.37830 1.39243 1.39814 1.43610 1.44508 1.50694 1.59529 1.78932 22.20961 22.42496 22.48633 22.50067 22.52615 22.55707 22.58718 22.59995 22.62028 22.63873 22.66973 22.67812 22.71138 22.73766 22.74761 22.75503 22.76632 22.77460 22.78266 22.81497 31.35835 41.46931 41.57516 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 O O N C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H -0.218993 -0.225684 0.015425 0.014660 0.060237 0.355429 0.513388 0.302170 0.492650 0.151757 0.470223 -0.808342 -0.449678 -0.463538 -0.494567 -0.487979 0.210380 -0.473471 -0.450550 -0.336862 -0.453449 -0.253903 -0.247393 0.250733 0.229353 0.309530 0.249652 0.249083 0.250824 0.289962 0.230357 0.249313 0.233778 0.235505 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O O N C C C C C C C C C C C C C C C C C C C C -0.218993 -0.225684 0.015425 0.014660 0.060237 0.355429 0.513388 0.302170 0.492650 0.151757 0.470223 -0.557608 -0.220325 -0.154007 -0.244915 -0.238896 0.210380 -0.222647 -0.160588 -0.106505 -0.204136 -0.020125 -0.011889 0.00000 -2.54217299e+00 1.57961294e+00 1.52504836e-04 5.09266536e+02 8.60651217e+00 2.78390506e+02 -8.60298845e-03 2.59269805e-04 8.34227073e+01 -6.3716 -0.0004 0.0008 0.0010 3.3308 7.4846 15.7810 49.1853 65.9123 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 15.5981 49.1827 65.9113 101.9524 152.9090 157.0190 214.4798 231.1996 257.4870 295.2650 296.3855 316.4215 345.8406 371.0489 398.8246 433.4736 461.1838 486.9659 502.6434 516.6993 522.4594 539.8777 551.2958 558.0823 566.2781 583.8968 626.9477 641.1803 681.3101 693.3360 698.3633 713.0314 738.4155 761.1896 780.4650 794.9757 814.6756 836.0608 842.3206 851.9247 864.5098 871.2047 882.8396 886.5539 944.9279 966.8664 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