Gaussian 09 GINC-KIMIK2075 CBGUSER 000090433 EM64L-G09RevD.01 16-Jun-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 250.18739999999985 0 1 AuxInfo=1/0/N:20,19,17,18,10,11,12,13,14,15,5,4,6,8,9,16,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:39O1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s6;s7;s8;s8;s9;s9;s12;s13;s2s14s15;s10;s11;s17s18;s2;s4;s4;s5;s5;s6;s6;s3;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28962.inp" -scrdir="/scratch/" chk=000090433.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 000090433 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 20 20 7 16 20 4 6 27 5 21 22 7 23 24 8 25 26 9 10 11 12 13 17 28 18 29 14 30 15 31 16 32 16 33 19 34 19 35 36 37 38 39 1.2481 1.3608 1.427 1.4585 1.456 1.02 1.5287 1.0971 1.0973 1.5405 1.0966 1.0967 1.5056 1.0981 1.0979 1.4544 1.3879 1.3878 1.3948 1.3947 1.3948 1.0864 1.3948 1.0863 1.3949 1.0852 1.395 1.0869 1.3949 1.0867 1.3947 1.0847 1.3949 1.0862 1.3948 1.0862 1.086 1.0954 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 16 4 4 6 3 3 3 5 5 21 4 4 4 7 7 23 3 3 3 8 8 25 1 1 5 6 6 10 7 7 12 8 8 17 8 8 18 9 9 14 9 9 15 12 12 16 13 13 16 2 2 14 10 10 19 11 11 19 17 17 18 2 2 2 37 37 38 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 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 20 20 20 20 6 27 27 5 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 5 9 9 10 11 11 12 13 13 17 28 28 18 29 29 14 30 30 15 31 31 16 32 32 16 33 33 14 15 15 19 34 34 19 35 35 18 36 36 37 38 39 38 39 39 117.0787 110.8869 109.2444 109.6368 111.095 109.9453 110.2069 109.0677 109.0739 107.366 113.3072 109.0309 108.8818 108.1861 107.9889 109.388 111.8767 110.599 110.3004 109.0006 108.8089 106.0678 119.2782 120.7576 119.9642 119.4894 119.5101 121.0005 119.9915 120.0079 120.0006 119.4986 121.1032 119.3981 119.4972 121.1076 119.3952 119.9985 122.604 117.3975 120.0027 121.3566 118.6407 120.0019 119.703 120.295 120.001 116.168 123.831 119.9954 120.0093 119.9953 120.0045 120.007 119.9885 120.0094 120.0027 119.9879 119.9898 119.9974 120.0128 111.5547 111.554 107.1642 112.2745 106.9708 106.9677 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 16 16 16 6 6 6 27 27 27 4 4 4 27 27 27 3 3 3 21 21 21 22 22 22 4 4 23 23 24 24 3 3 25 25 26 26 1 1 5 5 6 6 11 11 6 6 10 10 7 7 13 13 7 7 12 12 8 8 28 28 8 8 29 29 9 9 30 30 9 9 31 31 12 12 32 32 13 13 33 33 10 10 34 34 11 11 35 35 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 16 16 20 20 20 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 19 14 15 37 38 39 5 21 22 5 21 22 8 25 26 8 25 26 7 23 24 7 23 24 7 23 24 1 9 1 9 1 9 10 11 10 11 10 11 12 13 12 13 17 28 17 28 18 29 18 29 14 30 14 30 15 31 15 31 19 34 19 34 19 35 19 35 16 32 16 32 16 33 16 33 2 15 2 15 2 14 2 14 18 36 18 36 17 36 17 36 -179.9978 -0.0016 63.2277 -63.2292 -179.9987 -178.1916 60.9789 -57.1795 -57.2475 -178.077 63.7646 -179.6584 58.6247 -58.395 59.6296 -62.0873 -179.107 178.988 -60.4755 58.8061 -59.6669 60.8696 -179.8488 57.312 177.8485 -62.87 0.9938 -178.9589 -120.0203 60.027 121.6823 -58.2704 -90.0138 89.9982 32.6179 -147.3701 147.8647 -32.1233 -179.9708 0.0085 -0.0188 179.9604 179.9998 0.122 -0.0124 -179.8902 179.9934 -0.1042 0.0056 179.908 179.9699 -0.0949 -0.0094 179.9258 -179.9747 0.0159 0.0046 179.9951 0.0101 -179.9614 179.89 -0.0815 0.0036 179.9674 -179.9005 0.0633 0.0144 179.9896 -179.9241 0.0511 -0.0048 -179.9938 -179.9956 0.0153 179.9816 -0.0146 0.0065 -179.9897 -179.9864 0.0098 0.0018 179.998 -0.0011 -179.9857 179.9704 -0.0142 -0.0058 179.9788 -179.9697 0.015 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 207 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 9649 LenP2D= 30545. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 5.47D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 207 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00166 0.00292 0.00350 0.00537 0.00892 0.01332 0.01361 0.01682 0.01928 0.02123 0.02148 0.02154 0.02156 0.02156 0.02157 0.02157 0.02157 0.02160 0.02166 0.02171 0.02181 0.02187 0.02204 0.02212 0.02248 0.02317 0.02477 0.03638 0.04333 0.04472 0.05033 0.05279 0.05591 0.06744 0.09036 0.09387 0.09969 0.10116 0.10726 0.11638 0.12650 0.13025 0.13654 0.14411 0.15815 0.15974 0.15982 0.16000 0.16000 0.16003 0.16004 0.16008 0.16063 0.16091 0.16263 0.20860 0.21861 0.21996 0.22010 0.22128 0.22271 0.22767 0.23001 0.23510 0.23784 0.24556 0.24768 0.25036 0.25236 0.25574 0.28254 0.29546 0.30233 0.32729 0.33824 0.33919 0.33941 0.34020 0.34077 0.34135 0.34205 0.34269 0.34437 0.35168 0.35206 0.35242 0.35252 0.35262 0.35269 0.35338 0.35373 0.35670 0.36834 0.37337 0.38278 0.39569 0.42240 0.42452 0.42809 0.43072 0.43879 0.44642 0.46261 0.46465 0.46500 0.46790 0.46991 0.47178 0.50316 0.55260 0.84002 RFO step: Lambda=-2.00102363D-08. 1 2 3 0.00181787 0.00000195 0.00000000 0.00000114 0.00000004 0.00000004 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 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 2.39975 2.63885 2.77389 2.79562 2.79661 1.94729 2.90358 2.08931 2.10913 2.89461 2.09560 2.09838 2.88207 2.11396 2.09790 2.82812 2.67828 2.68067 2.69350 2.68393 2.67221 2.07408 2.66940 2.06959 2.65096 2.06875 2.65751 2.06995 2.68327 2.06732 2.68511 2.06713 2.67200 2.07134 2.67432 2.07175 2.07113 2.09137 2.09140 2.07757 2.05883 1.99687 1.95436 1.93743 1.91971 1.89361 1.98220 1.90584 1.90984 1.85029 1.97451 1.89907 1.92527 1.91020 1.90284 1.84762 1.95675 1.97562 1.86463 1.90334 1.91056 1.84872 2.10468 2.10769 2.07080 2.10277 2.10584 2.07436 2.14683 2.07060 2.06575 2.10710 2.08588 2.09020 2.10359 2.06589 2.11368 2.11048 2.10016 2.07254 2.12036 2.05524 2.10758 2.09146 2.12357 2.06816 2.08055 2.08954 2.11310 2.01125 2.17419 2.09775 2.09571 2.09213 2.09532 2.09941 2.09134 2.09243 2.08615 2.09793 2.09910 1.94048 1.94051 1.83245 1.91614 1.91632 1.91637 -3.14059 0.00038 1.07154 -1.06913 -3.14042 3.06634 0.98271 -1.06983 -0.99292 -3.07655 1.15410 -3.05926 1.06181 -0.96627 0.99136 -1.17075 3.08435 -3.07808 -0.95110 1.06854 -1.00193 1.12505 -3.13850 1.01617 -3.14004 -1.12040 0.05977 -3.08687 -2.06096 1.07559 2.20880 -0.93784 -2.51090 0.65369 -0.30892 2.85567 1.70630 -1.41229 3.11017 -0.03020 -0.02637 3.11645 -3.10791 0.03343 0.01110 -3.13075 3.11249 -0.03543 -0.00648 3.12878 3.14080 -0.00523 -0.00202 3.13514 -3.13917 0.00211 0.00359 -3.13831 -0.00796 3.14024 3.13389 -0.00109 -0.00127 -3.14080 -3.13636 0.00730 -0.00096 3.14006 -3.13818 0.00284 -0.00214 3.13959 3.13977 -0.00168 -3.13973 0.00246 0.00242 -3.13857 3.14132 -0.00093 -0.00042 3.14052 0.00005 -3.13781 3.13502 -0.00285 0.00452 -3.14079 -3.13914 -0.00127 0.00000 0.00002 0.00004 -0.00002 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00001 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 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 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 0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00004 0.00007 0.00000 0.00003 0.00000 0.00003 0.00006 -0.00005 -0.00002 -0.00001 -0.00001 0.00017 0.00007 -0.00001 -0.00004 -0.00009 -0.00012 0.00002 0.00001 -0.00003 -0.00008 0.00007 0.00000 -0.00005 0.00002 0.00003 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00003 -0.00002 0.00001 0.00001 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00005 -0.00002 0.00002 0.00000 0.00002 0.00004 -0.00006 0.00000 -0.00003 0.00003 -0.00001 -0.00003 0.00005 -0.00002 -0.00005 -0.00002 0.00008 -0.00001 0.00001 -0.00006 -0.00007 0.00022 0.00016 0.00019 0.00012 0.00019 0.00017 0.00051 0.00057 0.00056 0.00108 0.00095 0.00106 0.00077 0.00064 0.00075 -0.00038 -0.00034 -0.00035 -0.00046 -0.00043 -0.00044 -0.00045 -0.00041 -0.00042 -0.00061 -0.00058 -0.00069 -0.00066 -0.00066 -0.00063 -0.00272 -0.00230 -0.00253 -0.00212 -0.00275 -0.00233 0.00012 0.00008 0.00008 0.00005 0.00038 0.00042 -0.00003 0.00001 -0.00038 -0.00038 0.00003 0.00003 -0.00001 -0.00002 0.00003 0.00002 -0.00004 0.00002 -0.00007 -0.00001 0.00007 0.00004 0.00003 0.00000 -0.00007 -0.00001 -0.00007 -0.00001 0.00002 -0.00003 0.00003 -0.00002 0.00007 0.00008 0.00001 0.00002 -0.00003 -0.00002 0.00002 0.00002 -0.00001 -0.00002 -0.00002 -0.00003 -0.00011 0.00000 -0.00008 0.00003 0.00011 0.00000 0.00005 -0.00006 2.39975 2.63890 2.77400 2.79556 2.79649 1.94727 2.90360 2.08930 2.10912 2.89459 2.09561 2.09838 2.88219 2.11396 2.09792 2.82812 2.67832 2.68062 2.69349 2.68391 2.67215 2.07407 2.66947 2.06956 2.65096 2.06875 2.65753 2.06994 2.68328 2.06732 2.68510 2.06713 2.67206 2.07134 2.67426 2.07176 2.07113 2.09135 2.09138 2.07757 2.05882 1.99701 1.95439 1.93760 1.91966 1.89356 1.98227 1.90584 1.90987 1.85030 1.97454 1.89913 1.92522 1.91018 1.90283 1.84761 1.95692 1.97569 1.86462 1.90330 1.91047 1.84860 2.10470 2.10771 2.07077 2.10269 2.10590 2.07436 2.14678 2.07062 2.06578 2.10709 2.08586 2.09023 2.10359 2.06587 2.11371 2.11046 2.10017 2.07255 2.12035 2.05527 2.10757 2.09147 2.12356 2.06816 2.08055 2.08949 2.11314 2.01123 2.17421 2.09775 2.09573 2.09217 2.09526 2.09942 2.09131 2.09246 2.08613 2.09790 2.09915 1.94046 1.94046 1.83244 1.91623 1.91631 1.91637 -3.14065 0.00031 1.07176 -1.06897 -3.14024 3.06646 0.98289 -1.06966 -0.99241 -3.07598 1.15465 -3.05817 1.06276 -0.96520 0.99213 -1.17012 3.08511 -3.07845 -0.95143 1.06819 -1.00240 1.12462 -3.13894 1.01572 -3.14044 -1.12082 0.05916 -3.08745 -2.06165 1.07493 2.20814 -0.93847 -2.51361 0.65139 -0.31145 2.85355 1.70356 -1.41462 3.11028 -0.03012 -0.02629 3.11650 -3.10753 0.03385 0.01107 -3.13074 3.11210 -0.03582 -0.00645 3.12881 3.14079 -0.00525 -0.00199 3.13515 -3.13921 0.00213 0.00352 -3.13833 -0.00789 3.14028 3.13392 -0.00109 -0.00134 -3.14081 -3.13643 0.00729 -0.00094 3.14003 -3.13815 0.00282 -0.00208 3.13967 3.13978 -0.00166 -3.13976 0.00244 0.00244 -3.13855 3.14131 -0.00095 -0.00044 3.14049 -0.00006 -3.13782 3.13494 -0.00282 0.00464 -3.14079 -3.13908 -0.00133 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000006 0.009183 0.001818 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.119548e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 15 17 17 18 18 19 20 20 20 7 16 20 4 6 27 5 21 22 7 23 24 8 25 26 9 10 11 12 13 17 28 18 29 14 30 15 31 16 32 16 33 19 34 19 35 36 37 38 39 1.2699 1.3964 1.4679 1.4794 1.4799 1.0305 1.5365 1.1056 1.1161 1.5318 1.1089 1.1104 1.5251 1.1187 1.1102 1.4966 1.4173 1.4185 1.4253 1.4203 1.4141 1.0976 1.4126 1.0952 1.4028 1.0947 1.4063 1.0954 1.4199 1.094 1.4209 1.0939 1.414 1.0961 1.4152 1.0963 1.096 1.1067 1.1067 1.0994 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 16 4 4 6 3 3 3 5 5 21 4 4 4 7 7 23 3 3 3 8 8 25 1 1 5 6 6 10 7 7 12 8 8 17 8 8 18 9 9 14 9 9 15 12 12 16 13 13 16 2 2 14 10 10 19 11 11 19 17 17 18 2 2 2 37 37 38 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 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 20 20 20 20 6 27 27 5 21 22 21 22 22 7 23 24 23 24 24 8 25 26 25 26 26 5 9 9 10 11 11 12 13 13 17 28 28 18 29 29 14 30 30 15 31 31 16 32 32 16 33 33 14 15 15 19 34 34 19 35 35 18 36 36 37 38 39 38 39 39 117.9623 114.4124 111.9766 111.0064 109.9914 108.4956 113.5718 109.1967 109.4257 106.014 113.1312 108.8089 110.3099 109.4464 109.0245 105.8608 112.1134 113.1946 106.8355 109.0531 109.4668 105.9241 120.5892 120.7619 118.6483 120.4798 120.6556 118.8519 123.0045 118.6365 118.359 120.728 119.5124 119.7596 120.5268 118.3669 121.1052 120.9215 120.3303 118.7477 121.4879 117.7565 120.7556 119.8321 121.6713 118.4966 119.2069 119.7216 121.0715 115.2359 124.5719 120.1922 120.0754 119.8704 120.0531 120.2876 119.8252 119.8872 119.5274 120.2026 120.2697 111.1813 111.1831 104.9918 109.7869 109.797 109.7998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 16 16 16 6 6 6 27 27 27 4 4 4 27 27 27 3 3 3 21 21 21 22 22 22 4 4 23 23 24 24 3 3 25 25 26 26 1 1 5 5 6 6 11 11 6 6 10 10 7 7 13 13 7 7 12 12 8 8 28 28 8 8 29 29 9 9 30 30 9 9 31 31 12 12 32 32 13 13 33 33 10 10 34 34 11 11 35 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 16 16 20 20 20 4 4 4 4 4 4 6 6 6 6 6 6 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 17 17 17 17 18 18 18 18 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 19 19 19 19 19 19 19 14 15 37 38 39 5 21 22 5 21 22 8 25 26 8 25 26 7 23 24 7 23 24 7 23 24 1 9 1 9 1 9 10 11 10 11 10 11 12 13 12 13 17 28 17 28 18 29 18 29 14 30 14 30 15 31 15 31 19 34 19 34 19 35 19 35 16 32 16 32 16 33 16 33 2 15 2 15 2 14 2 14 18 36 18 36 17 36 17 -179.9425 0.0217 61.3948 -61.2566 -179.9331 175.6882 56.305 -61.297 -56.8899 -176.2731 66.1249 -175.2825 60.8374 -55.363 56.8009 -67.0793 176.7203 -176.3609 -54.4938 61.2226 -57.4065 64.4606 -179.823 58.222 -179.9109 -64.1945 3.4246 -176.8646 -118.0842 61.6265 126.5548 -53.7345 -143.8637 37.4538 -17.6997 163.6179 97.764 -80.9185 178.1995 -1.7302 -1.5107 178.5596 -178.07 1.9153 0.636 -179.3787 178.3323 -2.0302 -0.3713 179.2662 179.9546 -0.2999 -0.1155 179.63 -179.8611 0.1211 0.2058 -179.812 -0.4563 179.9227 179.5584 -0.0626 -0.0729 -179.9544 -179.7004 0.4181 -0.0549 179.9121 -179.8044 0.1626 -0.1227 179.8854 179.8957 -0.0963 -179.8931 0.141 0.1389 -179.827 179.9842 -0.0533 -0.0239 179.9386 0.0031 -179.7835 179.6234 -0.1632 0.2592 -179.9543 -179.8593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13249 0.85920 0.97195 0.86265 1.35362 1.07248 0.95835 0.45265 0.20822 0.35536 1.13222 0.85946 0.94093 0.87944 0.97425 1.19594 1.30085 0.11636 0.36261 0.46557 1.15937 0.83090 0.84042 0.75628 0.90104 1.00136 1.14816 0.06834 0.21778 0.32236 1.17427 0.81420 0.73117 0.62175 0.81603 0.88110 0.95945 0.01883 0.09554 0.26938 1.17421 0.81408 0.72421 0.64545 0.86891 0.90488 0.92656 0.11391 0.17153 0.19208 1.17424 0.81413 0.72932 0.68790 0.83544 0.88357 0.95795 0.04235 0.13158 0.28472 1.17458 0.81370 0.79066 0.33631 0.94570 0.86723 0.67005 0.04985 0.06524 0.18007 1.17435 0.81387 0.75889 0.35819 0.87192 0.80909 0.93029 -0.05282 0.07332 -0.23126 1.17425 0.81379 0.75442 0.41780 0.92224 0.92609 0.81316 -0.08541 -0.28715 0.23195 1.17435 0.81401 0.75248 0.52705 0.88084 0.82151 0.93726 0.13612 0.20019 0.17721 1.17436 0.81400 0.75476 0.52875 0.87903 0.81634 0.94003 0.12872 0.20188 0.17831 1.17435 0.81395 0.75371 0.55594 0.94773 0.93829 0.74459 0.08885 0.06529 0.23792 1.17437 0.81392 0.75361 0.56670 0.92375 0.97006 0.72684 0.07357 0.19020 0.20335 1.17429 0.81405 0.74614 0.54172 0.91219 0.94967 0.79182 0.02971 0.19054 0.24384 1.17426 0.81404 0.74600 0.53189 0.95035 0.91467 0.80065 0.11232 0.05412 0.28637 1.17441 0.81395 0.78260 0.25870 0.82741 0.93266 0.80307 -0.08193 -0.05955 0.18672 1.17438 0.81411 0.75590 0.50211 0.87577 0.81103 0.93815 0.08423 0.18309 0.09787 1.17438 0.81411 0.75640 0.50175 0.87736 0.80849 0.93875 0.09310 0.16930 0.10228 1.17438 0.81414 0.75561 0.51270 0.88857 0.81869 0.91890 0.17860 0.21367 -0.03175 1.17427 0.81430 0.74898 0.68148 0.79267 0.90122 0.97543 0.12155 0.17412 0.18168 0.51782 0.24994 0.52020 0.27911 0.51087 0.23623 0.51446 0.27401 0.52184 0.28411 0.51941 0.25992 0.51317 0.24646 0.52128 0.24040 0.52018 0.23489 0.52170 0.21675 0.51396 0.20589 0.51506 0.22884 0.51938 0.22362 0.52126 0.24958 0.52106 0.24897 0.52076 0.24715 0.51602 0.25559 0.51610 0.25582 0.51582 0.23005 3.0682 -1.4993 -0.9102 3.5342 -82.4159 -125.9583 -114.2388 5.5355 1.1120 1.6967 25.1218 -18.4206 -6.7011 5.5355 1.1120 1.6967 293.5587 -21.4549 1.8855 -12.0381 4.3941 -0.1426 -35.2896 -0.0213 2.1847 -5.3895 -12715.1677 -1009.0861 -373.2624 654.1544 -77.0750 -23.8537 2.8312 -5.9429 3.6943 -2840.1598 -2571.7801 -228.9887 19.9165 -0.1656 22.1248 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,10,11,12,13,14,15,5,4,6,8,9,16,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:39O1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s6;s7;s8;s8;s9;s9;s12;s13;s2s14s15;s10;s11;s17s18;s2;s4;s4;s5;s5;s6;s6;s3;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.464843 0.000000 4.263085 9.010924 0.000000 2.800890 8.090170 1.479377 0.000000 2.436931 6.614242 2.470554 1.536507 0.000000 5.174563 10.428198 1.479905 2.487646 3.824486 0.000000 1.269894 5.731289 3.849216 2.560523 1.531760 5.041548 0.000000 6.598873 11.415978 2.493071 3.835310 4.954657 1.525124 6.320423 0.000000 2.407586 4.234794 5.074004 3.945410 2.604636 6.385392 1.496577 7.556869 0.000000 7.702165 12.679404 3.731326 4.981597 6.192242 2.554896 7.516452 1.417282 8.790707 0.000000 7.063388 11.259409 2.929745 4.350522 5.142916 2.558217 6.591560 1.418547 7.664044 2.441571 0.000000 3.710515 3.675854 5.344852 4.536179 3.011210 6.780382 2.568110 7.740671 1.425340 9.007692 7.634608 0.000000 2.831244 3.749514 6.328700 5.067522 3.897261 7.550377 2.508839 8.810597 1.420276 10.015459 8.988625 2.443750 0.000000 4.867942 2.378425 6.721878 5.937972 4.413884 8.169044 3.848919 9.083406 2.460583 10.351559 8.900874 1.402829 2.821208 0.000000 4.237480 2.494143 7.538495 6.361483 5.070263 8.828070 3.816076 10.021997 2.466033 11.250170 10.099180 2.832376 1.406292 2.462608 0.000000 5.080736 1.396420 7.705343 6.727003 5.275386 9.098996 4.337440 10.141888 2.841630 11.400518 10.057961 2.442522 2.438591 1.419926 1.420901 0.000000 9.008538 13.690179 4.892576 6.244573 7.341701 3.858315 8.736207 2.460969 9.942315 1.414072 2.824497 10.028665 11.218401 11.329554 12.406852 12.455926 0.000000 8.465791 12.381535 4.308202 5.750147 6.476747 3.857835 7.950501 2.458317 8.957215 2.820082 1.412586 8.810913 10.308020 10.016166 11.369193 11.235250 2.444263 0.000000 9.349801 13.556677 5.128962 6.571451 7.467905 4.371660 8.930854 2.846864 10.020606 2.450078 2.452467 9.944627 11.354518 11.181297 12.465130 12.384352 1.413961 1.415191 0.000000 7.128727 1.467881 10.135582 9.091711 7.684956 11.506357 6.607926 12.585236 5.149970 13.838616 12.503422 4.895815 4.298852 3.727957 2.893737 2.454975 14.908179 13.673022 14.835278 0.000000 2.688278 8.402196 2.109189 1.105614 2.168041 2.703668 2.783663 4.094274 4.219502 5.250110 4.594448 4.977891 5.187237 6.354705 6.526784 7.024654 6.520784 6.002927 6.842832 9.317829 0.000000 2.746405 8.353106 2.180553 1.116102 2.178815 2.824266 2.797813 4.256857 4.201592 5.175923 5.032850 4.948964 5.164821 6.314840 6.491701 6.982085 6.518654 6.402361 7.047451 9.268198 1.774516 0.000000 3.138930 6.573469 2.664320 2.165486 1.108945 4.044791 2.169582 4.964708 2.892997 6.312237 4.856342 2.974683 4.228496 4.312633 5.268627 5.299150 7.339362 6.127708 7.264773 7.721427 2.518679 3.090461 0.000000 3.180459 6.471684 2.741716 2.185928 1.110414 4.152583 2.165223 5.125002 2.830962 6.278865 5.292609 2.881602 4.170596 4.211422 5.191104 5.203702 7.364291 6.538470 7.480691 7.624840 3.093984 2.548818 1.770835 0.000000 5.294102 10.803032 2.178434 2.816501 4.246123 1.118658 5.315003 2.165938 6.705202 2.637630 3.451649 7.212389 7.785122 8.602093 9.095778 9.456944 4.044972 4.615071 4.856612 11.823833 3.117809 2.695741 4.711301 4.472273 0.000000 5.048143 10.606074 2.091468 2.671803 4.063345 1.110160 5.093646 2.164940 6.492656 3.125032 3.006229 7.022958 7.562101 8.415319 8.878541 9.254958 4.368950 4.283514 4.840394 11.616832 2.410617 3.096816 4.192621 4.645863 1.779131 0.000000 4.727828 8.929155 1.030460 2.095561 2.684061 2.084536 4.141145 2.703007 5.203057 3.797197 3.052377 5.280498 6.517289 6.604486 7.641330 7.676223 4.850324 4.286830 5.054845 10.116111 2.986912 2.551580 2.941282 2.517456 2.540824 2.967820 0.000000 7.671789 12.960742 4.053217 5.091816 6.423097 2.755318 7.629539 2.178502 8.969247 1.097554 3.436854 9.317230 10.115616 10.682563 11.394960 11.650792 2.178291 3.917616 3.442662 14.056953 5.348299 5.057544 6.712528 6.513590 2.384543 3.280123 4.144011 0.000000 6.467661 10.359162 2.610284 3.909351 4.465436 2.739038 5.898489 2.165166 6.874956 3.426512 1.095180 6.782589 8.207494 8.017302 9.267300 9.180916 3.919532 2.189349 3.451358 11.609740 4.117229 4.771796 4.002302 4.687345 3.787415 3.055973 2.826231 4.331043 0.000000 4.070294 4.532862 4.698401 4.161868 2.649687 6.172072 2.810529 6.980344 2.192250 8.251407 6.769338 1.094734 3.442969 2.154901 3.927015 3.427812 9.189855 7.880603 9.029177 5.848991 4.726083 4.704004 2.429127 2.338934 6.682042 6.511660 4.528923 8.643727 5.915367 0.000000 2.464212 4.663603 6.479013 5.094356 4.193374 7.554949 2.669920 8.916336 2.160108 10.067431 9.228828 3.426829 1.095369 3.916289 2.180127 3.440015 11.336241 10.595014 11.578802 4.976440 5.066133 5.054804 4.653395 4.618126 7.697538 7.465917 6.778515 10.072297 8.507682 4.337568 0.000000 5.849489 2.555105 7.201531 6.601642 5.067229 8.675939 4.749761 9.447189 3.461377 10.711593 9.135686 2.185467 3.914844 1.093981 3.442526 2.166848 11.590306 10.146066 11.336115 4.020650 7.085817 7.042897 4.838300 4.733180 9.163341 8.992235 6.982749 11.118565 8.237815 2.503902 5.010060 0.000000 4.876214 2.785991 8.481659 7.234958 6.030222 9.718033 4.676527 10.966070 3.450939 12.175879 11.093342 3.926204 2.167851 3.459980 1.093879 2.195426 13.367093 12.384988 13.467056 2.590309 7.325334 7.289696 6.269258 6.196144 9.936868 9.714550 8.624434 12.271398 10.270909 5.020871 2.508785 4.351096 0.000000 9.874712 14.668422 5.844375 7.143498 8.294371 4.731918 9.659612 3.450847 10.892189 2.178289 3.920586 11.009753 12.146980 12.314632 13.352530 13.428052 1.096106 3.439538 2.180154 15.875391 7.421833 7.306618 8.359120 8.285221 4.726808 5.221207 5.770239 2.504762 5.015578 10.182556 12.228469 12.582013 14.298872 0.000000 8.983359 12.433159 4.962417 6.365742 6.898537 4.733401 8.369599 3.449037 9.251930 3.916400 2.176646 8.971318 10.619539 10.093157 11.597472 11.356527 3.438432 1.096325 2.179657 13.760564 6.601763 7.124663 6.395207 6.948566 5.581067 5.095203 4.916850 5.013930 2.523675 8.000079 10.986439 10.127149 12.632234 4.346889 0.000000 10.422545 14.445817 6.193677 7.646355 8.491707 5.467618 9.970305 3.942858 11.018340 3.444251 3.446134 10.872903 12.369036 12.070888 13.447989 13.309291 2.181665 2.183491 1.095994 15.752937 7.919447 8.132193 8.241669 8.468363 5.931551 5.913192 6.074260 4.348637 4.360351 9.923336 12.625194 12.163017 14.463919 2.514244 2.513944 0.000000 7.006240 2.133870 10.220647 9.121064 7.766081 11.548399 6.601512 12.666046 5.205657 13.950191 12.580632 5.129395 4.227534 4.098779 2.882405 2.780383 15.042149 13.777137 14.965942 1.106704 9.215620 9.341453 7.748853 7.862878 11.900935 11.552950 10.310922 14.170758 11.658737 6.122909 4.774725 4.518405 2.388126 16.026620 13.860684 15.898491 0.000000 7.011045 2.133905 10.208154 9.095767 7.754717 11.542462 6.598122 12.685499 5.203059 13.882601 12.720567 5.128123 4.225349 4.098764 2.880262 2.779449 15.002396 13.929334 15.027969 1.106720 9.358914 9.138104 7.946758 7.650640 11.756816 11.681297 10.166262 14.019028 11.884960 6.123153 4.772856 4.520160 2.385469 15.931103 14.096172 15.973419 1.810767 0.000000 8.184942 2.048968 11.025222 10.045275 8.601356 12.424821 7.604105 13.447281 6.124433 14.707266 13.300250 5.710401 5.362465 4.426810 3.964145 3.326050 15.733469 14.421929 15.604328 1.099402 10.303693 10.250046 8.582473 8.480654 12.767883 12.566446 10.958001 14.961619 12.390187 6.581577 6.071333 4.476904 3.684506 16.707747 14.454269 16.490511 1.804897 1.804941 0.000000 1.1354737 0.0828915 0.0781515 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= 221 221 221 221 221 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 9618 LenP2D= 30265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.58D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 220 220 220 220 220 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -862.883070051990 -863.001055140353 -0.117985088363 -863.110691328723 -0.109636188370 -860.111765760205 2.998925568518 -862.896526696900 -2.784760936695 -863.206871278358 -0.310344581458 -863.222125092203 -0.015253813845 -863.223834197278 -0.001709105075 -863.224358224194 -0.000524026916 -863.224373540611 -0.000015316417 -863.224387978828 -0.000014438217 -863.224389994388 -0.000002015560 -863.224389790843 0.000000203544 -863.224391316852 -0.000001526009 -863.224391590547 -0.000000273694 -863.224391594884 -0.000000004337 -863.224391594951 -0.000000000067 -863.224391594992 -0.000000000041 -863.224391595 18 8.601725414797e+02 -4.696319389900e+03 1.630214911060e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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. 1.20713554e+00 -5.89874478e-01 -3.58117235e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.002009289 0.033286203 -0.000575722 0.004646785 -0.032180293 0.000923121 0.004905708 -0.007723950 0.012235630 0.012712957 0.001056503 0.001646079 0.005277699 0.007599153 0.000780120 -0.011686619 0.003121031 0.000710693 -0.023149281 -0.007443674 -0.000399803 0.022631532 0.016874585 -0.000035328 -0.012430507 -0.000224615 0.000274739 -0.004334938 -0.004354465 -0.011959305 -0.005823261 -0.003191799 0.013431869 0.010080689 -0.018204984 0.000435574 0.013443989 0.004982586 -0.000364485 -0.007652366 -0.016990023 0.000606623 -0.007564391 0.025570856 -0.000699990 0.003303014 0.010107962 -0.000355260 -0.005259055 -0.005614278 -0.011390873 -0.004818807 -0.002770534 0.011689230 -0.010975549 -0.007435212 -0.000565361 0.022090990 -0.002289075 -0.000149684 -0.001313004 0.003535176 0.003193076 0.004070121 0.011328977 -0.007800097 -0.001488024 -0.007696901 0.003032170 0.000318925 -0.009190194 -0.003423459 -0.001420791 0.009869740 -0.010948251 0.004166585 0.001998184 0.005534037 -0.001891924 -0.010625965 -0.004558424 0.003941604 0.003522961 -0.005354063 0.004583565 0.003027665 0.004030025 -0.005978817 -0.000394226 0.000216954 -0.005830110 0.004582607 -0.000026879 0.003397933 -0.005105717 0.000139412 0.006651744 -0.001056796 -0.000061409 -0.003054509 -0.002348422 -0.005702838 -0.003242996 -0.001522100 0.005782876 -0.005829690 -0.003675017 0.000050469 -0.000740515 0.008027974 0.003412378 -0.000838852 0.007849292 -0.003945362 0.001109455 -0.006303216 0.000191518 0.033286203 0.008773981 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -863.245099296596 -863.245413868417 -0.000314571821 -863.245414905089 -0.000001036672 -863.245332177962 0.000082727128 -863.245332653375 -0.000000475414 -863.245332670034 -0.000000016658 -863.245334720872 -0.000002050839 -863.245334969688 -0.000000248816 -863.245334974419 -0.000000004731 -863.245334974551 -0.000000000132 -863.245334974601 -0.000000000050 -863.245334974600 0.000000000001 -863.245334975 12 8.588492899056e+02 -4.655405190693e+03 1.610634214263e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 191416 IEndB= 191416 NGot= 402653184 MDV= 402535291 LenX= 402535291 LenY= 402478206 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.808991 -18.746663 -13.979305 -9.984427 -9.982269 -9.962734 -9.923040 -9.920716 -9.919828 -9.918327 -9.917760 -9.916237 -9.915652 -9.907908 -9.904191 -9.901183 -9.900066 -9.899747 -9.899186 -9.893983 -0.984871 -0.941118 -0.822461 -0.789334 -0.767661 -0.713454 -0.699839 -0.691807 -0.672389 -0.666108 -0.649492 -0.604682 -0.573571 -0.562869 -0.545961 -0.536577 -0.519144 -0.499607 -0.484725 -0.456275 -0.446635 -0.435061 -0.429379 -0.425823 -0.413110 -0.407245 -0.404636 -0.391497 -0.388372 -0.386071 -0.378247 -0.367462 -0.362484 -0.357941 -0.352527 -0.346745 -0.337565 -0.331112 -0.321369 -0.314566 -0.307977 -0.301249 -0.291178 -0.290828 -0.289159 -0.282651 -0.241712 -0.219446 -0.214198 -0.207946 -0.198700 -0.167705 -0.088196 -0.049952 -0.031998 -0.031461 -0.000555 0.031302 0.069781 0.080321 0.082945 0.094885 0.101688 0.103466 0.104282 0.113182 0.120346 0.130822 0.135543 0.138486 0.147771 0.148876 0.152230 0.157965 0.160595 0.163695 0.168011 0.172588 0.179030 0.184212 0.185752 0.189789 0.197433 0.207911 0.210300 0.220153 0.222890 0.231871 0.237843 0.244646 0.249499 0.265420 0.269697 0.273322 0.277258 0.279702 0.283965 0.290604 0.291087 0.300625 0.303445 0.312664 0.318848 0.324435 0.327929 0.340087 0.344047 0.351119 0.358406 0.362103 0.364524 0.367181 0.372246 0.375027 0.378283 0.384338 0.390714 0.395354 0.405133 0.411268 0.414957 0.415893 0.420538 0.427014 0.430327 0.435321 0.443340 0.449661 0.463750 0.470620 0.480902 0.493220 0.498151 0.500162 0.509517 0.516580 0.534616 0.552540 0.589617 0.596106 0.610621 0.614589 0.628882 0.631767 0.635549 0.657428 0.665344 0.680916 0.717087 0.733291 0.738742 0.750775 0.762062 0.772125 0.798972 0.808637 0.818287 0.849086 0.857330 0.886778 0.903445 0.908556 0.914023 0.914903 0.928686 0.947085 0.965388 0.974358 0.988232 0.992818 1.000949 1.024382 1.034601 1.036148 1.038156 1.048365 1.065335 1.072061 1.105981 1.112655 1.124348 1.145478 1.149295 1.162876 1.167332 1.187131 1.234953 1.247271 1.283832 1.327435 1.331267 1.346108 1.426271 1.466709 1.480432 1.583340 1.675786 1.765223 22.291651 22.339824 22.495334 22.500542 22.536773 22.556854 22.561031 22.565756 22.583359 22.621961 22.656357 22.679336 22.686374 22.687606 22.715793 22.775005 22.782854 31.518872 41.540492 41.551136 29.116372 29.117233 22.048895 15.956054 15.957007 15.958246 15.954490 15.957954 15.954273 15.953932 15.953675 15.954085 15.958588 15.955487 15.955003 15.956017 15.956013 15.956252 15.955144 15.954688 2.545708 2.607662 1.732733 1.556215 1.502534 1.633094 1.573930 1.602535 1.641130 1.612394 1.644572 1.593189 1.563341 1.541232 1.492850 1.454163 1.449610 1.239542 1.759931 1.062506 1.333263 1.191510 1.288461 1.175836 1.238329 1.207904 1.340082 1.370122 1.390967 1.382305 1.377919 1.221818 1.220496 1.396856 1.143839 1.799870 1.380967 1.424617 1.543839 1.506720 1.144172 1.240730 1.396225 1.938168 1.506602 1.719193 1.142032 1.128013 1.196650 1.769025 2.310465 1.659371 1.852089 1.390463 1.366557 1.403335 1.832826 1.921922 1.203203 1.242667 1.213840 1.311431 1.411431 1.504087 1.543234 1.201999 1.198393 1.275267 1.317521 1.299513 1.338363 1.493933 1.265173 1.183924 1.408307 1.281412 1.424866 1.331293 1.573436 1.661079 1.438049 1.337988 1.120392 1.309784 1.384332 1.109887 1.219017 1.535662 1.562253 1.503312 1.545506 1.568206 1.295759 1.366650 1.496845 1.486032 1.315091 1.364528 1.738464 1.513277 1.268438 1.766144 1.288547 1.523440 1.421961 2.095722 1.464745 1.520301 1.729141 1.488345 1.990829 1.791285 1.993925 1.757846 1.450797 1.744064 1.685370 1.740303 1.634245 1.654733 1.962685 1.846187 2.093333 1.661756 1.975265 2.080748 2.376639 2.183922 2.121138 1.799053 2.054801 1.607207 1.866749 2.046619 1.696786 2.410890 2.456728 2.296441 2.462539 2.423843 2.768988 2.413238 2.364250 2.675167 2.845918 2.265849 1.996818 2.181433 2.811394 2.457236 2.310253 2.593022 2.365720 2.636811 2.461799 2.541181 2.671149 2.442479 2.845941 2.991919 2.836967 2.769310 2.764868 2.935187 2.931632 2.909207 2.919636 2.853962 2.954131 2.906191 2.898027 2.681435 2.574615 2.932480 2.857721 2.812580 2.776225 2.782127 2.939126 2.657688 2.721031 2.655478 2.605325 2.698875 2.905661 2.564710 2.722991 2.689103 2.853881 2.726649 2.723110 2.767091 2.972967 2.996472 2.889715 3.486166 5.117900 5.375508 57.409813 57.408340 57.412371 57.391844 57.409643 57.408762 57.406025 57.407827 57.399126 57.401931 57.388848 57.385860 57.390489 57.393799 57.398923 57.381354 57.380991 80.072821 105.841860 105.844495 8.588492899056D+02 PT4688.800S 2017-06-16T20:16:10.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.226974 -0.227616 -0.246011 -0.381697 -0.535818 -0.541182 0.106595 0.494154 0.318832 -0.421026 -0.416180 -0.320614 -0.396360 -0.393961 -0.384679 0.361956 -0.236642 -0.235926 -0.243502 -0.565699 0.232241 0.200680 0.252900 0.211530 0.194050 0.220671 0.240375 0.238326 0.244932 0.261545 0.280154 0.256092 0.257009 0.229165 0.229974 0.232093 0.228398 0.228081 0.254134 0.00000 -9.96273 -9.92304 -9.92072 -9.91983 -9.91833 -9.91776 -9.91624 -9.91565 -9.90791 -9.90419 -9.90118 -9.90007 -9.89975 -9.89919 -9.89398 -0.98487 -0.94112 -0.82246 -0.78933 -0.76766 -0.71345 -0.69984 -0.69181 -0.67239 -0.66611 -0.64949 -0.60468 -0.57357 -0.56287 -0.54596 -0.53658 -0.51914 -0.49961 -0.48472 -0.45628 -0.44664 -0.43506 -0.42938 -0.42582 -0.41311 -0.40724 -0.40464 -0.39150 -0.38837 -0.38607 -0.37825 -0.36746 -0.36248 -0.35794 -0.35253 -0.34674 -0.33757 -0.33111 -0.32137 -0.31457 -0.30798 -0.30125 -0.29118 -0.29083 -0.28916 -0.28265 -0.24171 -0.21945 -0.21420 -0.20795 -0.19870 -0.16771 -0.08820 -0.04995 -0.03200 -0.03146 -0.00056 0.03130 0.06978 0.08032 0.08294 0.09489 0.10169 0.10347 0.10428 0.11318 0.12035 0.13082 0.13554 0.13849 0.14777 0.14888 0.15223 0.15797 0.16059 0.16370 0.16801 0.17259 0.17903 0.18421 0.18575 0.18979 0.19743 0.20791 0.21030 0.22015 0.22289 0.23187 0.23784 0.24465 0.24950 0.26542 0.26970 0.27332 0.27726 0.27970 0.28397 0.29060 0.29109 0.30063 0.30344 0.31266 0.31885 0.32444 0.32793 0.34009 0.34405 0.35112 0.35841 0.36210 0.36452 0.36718 0.37225 0.37503 0.37828 0.38434 0.39071 0.39535 0.40513 0.41127 0.41496 0.41589 0.42054 0.42701 0.43033 0.43532 0.44334 0.44966 0.46375 0.47062 0.48090 0.49322 0.49815 0.50016 0.50952 0.51658 0.53462 0.55254 0.58962 0.59611 0.61062 0.61459 0.62888 0.63177 0.63555 0.65743 0.66534 0.68092 0.71709 0.73329 0.73874 0.75078 0.76206 0.77213 0.79897 0.80864 0.81829 0.84909 0.85733 0.88678 0.90345 0.90856 0.91402 0.91490 0.92869 0.94708 0.96539 0.97436 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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 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 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 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 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13254 0.85916 0.97469 0.87004 1.34728 1.05412 0.96402 0.45658 0.21751 0.35940 1.13233 0.85935 0.94648 0.89980 0.95697 1.17442 1.29708 0.13997 0.37848 0.47317 1.15936 0.83099 0.83350 0.76318 0.89246 0.95678 1.19244 0.09041 0.17319 0.41039 1.17431 0.81424 0.72946 0.63659 0.80476 0.87948 0.94757 0.02286 0.10389 0.26185 1.17424 0.81410 0.72311 0.65493 0.86803 0.89938 0.92126 0.10293 0.17098 0.20041 1.17430 0.81420 0.72894 0.67399 0.81676 0.88604 0.94138 0.04900 0.13943 0.25454 1.17464 0.81375 0.78918 0.36457 0.93382 0.85539 0.66465 0.05108 0.05566 0.18095 1.17442 0.81398 0.75645 0.41007 0.89223 0.83887 0.84414 -0.10905 0.00229 -0.04509 1.17434 0.81387 0.74962 0.47509 0.90393 0.90570 0.80499 -0.09112 -0.25315 0.22892 1.17440 0.81406 0.75147 0.55136 0.89988 0.85354 0.85707 0.08300 0.22408 0.22862 1.17439 0.81403 0.75192 0.55881 0.92710 0.84136 0.84242 0.17060 0.12420 0.18207 1.17440 0.81399 0.75302 0.56775 0.94083 0.92001 0.74630 0.10387 0.06021 0.23749 1.17441 0.81396 0.75403 0.57734 0.91210 0.95972 0.72763 0.04403 0.18214 0.20976 1.17433 0.81407 0.74751 0.55538 0.90250 0.93891 0.78921 0.02983 0.17877 0.24413 1.17431 0.81409 0.74485 0.54286 0.94153 0.89596 0.80217 0.11605 0.04852 0.27784 1.17450 0.81399 0.78057 0.31859 0.81253 0.91360 0.79149 -0.07682 -0.05318 0.19255 1.17442 0.81415 0.75552 0.51783 0.91375 0.84073 0.84742 0.13552 0.08975 0.13440 1.17442 0.81414 0.75519 0.51981 0.89755 0.85349 0.85110 -0.02175 0.19393 0.18620 1.17442 0.81418 0.75527 0.52855 0.91214 0.84896 0.84071 0.11150 0.15461 0.10367 1.17435 0.81431 0.74896 0.68972 0.74916 0.91824 0.96757 0.10090 0.18635 0.18727 0.51342 0.25318 0.51204 0.28666 0.50472 0.24058 0.50858 0.27216 0.51338 0.29048 0.51195 0.26113 0.50590 0.24763 0.51641 0.25171 0.51235 0.21700 0.51787 0.23339 0.50930 0.21420 0.51107 0.23502 0.51498 0.23981 0.51642 0.26002 0.51643 0.26065 0.51617 0.25794 0.51131 0.26197 0.51134 0.26231 0.51257 0.23823 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.235332 -0.258073 -0.302721 -0.375011 -0.529381 -0.478588 0.116315 0.421684 0.287815 -0.437472 -0.386909 -0.317868 -0.355131 -0.374639 -0.358175 0.332171 -0.223496 -0.224083 -0.244001 -0.536833 0.233406 0.201304 0.254699 0.219268 0.196138 0.226923 0.246463 0.231876 0.270650 0.248740 0.276509 0.253916 0.245205 0.223553 0.222917 0.225888 0.226725 0.226349 0.249199 0.00000 1.25755517e+00 -6.99850762e-01 -2.14163652e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.1964 -1.7788 -0.5443 3.6983 -80.3435 -123.9930 -119.0162 2.1757 4.8405 -2.0607 27.4407 -16.2088 -11.2320 2.1757 4.8405 -2.0607 304.5599 -29.3364 -0.5468 -21.9935 14.1748 -16.8438 -13.6198 -1.5814 10.5343 22.0665 -12460.4149 -1134.8503 -348.4330 361.3564 122.8444 -6.5206 140.3204 -159.2392 135.8527 -2865.1271 -2781.0401 -231.8829 -80.3550 -83.2418 8.5659 0 -863.245335 2.924E-9 1.273E-5 20.4015159,-12.0508121,-8.3507038,1.6175853,3.5988052,-1.532082 C01 [X(C17H19N1O2)] 1.2575552 -0.6998508 -0.2141637 @ -0.000000755 -0.000000922 -0.000011324 -0.000016256 -0.000022107 0.000011036 -0.000003643 0.000032876 -0.000019983 -0.000019625 -0.000014138 -0.000002150 0.000003251 -0.000010708 -0.000007682 0.000039479 -0.000012249 0.000003289 -0.000002379 -0.000001035 0.000006195 -0.000020199 -0.000035186 -0.000021067 0.000016960 0.000001986 0.000002717 -0.000021705 0.000002289 0.000002286 0.000024192 0.000025472 0.000006754 -0.000012574 0.000007409 -0.000003211 -0.000024889 0.000008583 -0.000009127 0.000007653 0.000002657 0.000003012 0.000014942 -0.000017784 0.000002457 -0.000014357 0.000018781 -0.000005256 0.000011196 0.000014533 -0.000011728 -0.000030760 -0.000013249 -0.000003655 0.000013218 -0.000011502 0.000033804 0.000034792 0.000039294 -0.000004314 -0.000001620 -0.000005008 -0.000004111 0.000000819 0.000004411 -0.000004909 0.000008559 0.000002759 0.000004514 -0.000007498 -0.000000851 0.000001622 -0.000004202 0.000000495 0.000000413 0.000000016 0.000011619 -0.000005040 0.000009481 -0.000007939 0.000013931 0.000004731 -0.000010194 0.000000308 -0.000005391 -0.000005395 -0.000002758 -0.000000075 -0.000000626 0.000005566 0.000005471 -0.000000262 -0.000006230 -0.000001948 0.000003059 0.000007598 -0.000006830 0.000009705 -0.000003309 -0.000002606 -0.000012427 0.000004270 0.000003859 0.000004848 0.000007995 -0.000001665 0.000000138 0.000001708 -0.000000601 -0.000004543 0.000000119 -0.000003688 -0.000007662 0.000002775 0.000004647 0.000002873 0.000003486 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,10,11,12,13,14,15,5,4,6,8,9,16,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:39O1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s6;s7;s8;s8;s9;s9;s12;s13;s2s14s15;s10;s11;s17s18;s2;s4;s4;s5;s5;s6;s6;s3;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000090433 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C17H19NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 250.18739999999985 0 1 AuxInfo=1/0/N:20,19,17,18,10,11,12,13,14,15,5,4,6,8,9,16,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:39O1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s6;s7;s8;s8;s9;s9;s12;s13;s2s14s15;s10;s11;s17s18;s2;s4;s4;s5;s5;s6;s6;s3;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2838.inp" -scrdir="/scratch/" chk=000090433-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 000090433 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 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000162 0.000034 0.073056 0.018815 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.264432e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1322.6763599749 238 556 238 72 72 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,10,11,12,13,14,15,5,4,6,8,9,16,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:39O1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s6;s7;s8;s8;s9;s9;s12;s13;s2s14s15;s10;s11;s17s18;s2;s4;s4;s5;s5;s6;s6;s3;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 6.464843 0.000000 4.263086 9.010924 0.000000 2.800890 8.090170 1.479377 0.000000 2.436932 6.614242 2.470555 1.536508 0.000000 5.174563 10.428198 1.479904 2.487646 3.824486 0.000000 1.269893 5.731290 3.849216 2.560523 1.531760 5.041547 0.000000 6.598874 11.415978 2.493071 3.835311 4.954657 1.525125 6.320423 0.000000 2.407586 4.234794 5.074004 3.945410 2.604635 6.385392 1.496577 7.556869 0.000000 7.702165 12.679404 3.731326 4.981597 6.192242 2.554897 7.516452 1.417282 8.790707 0.000000 7.063388 11.259408 2.929744 4.350522 5.142916 2.558216 6.591560 1.418547 7.664044 2.441571 0.000000 3.710515 3.675854 5.344852 4.536179 3.011210 6.780382 2.568111 7.740671 1.425340 9.007692 7.634608 0.000000 2.831244 3.749514 6.328701 5.067522 3.897261 7.550376 2.508840 8.810598 1.420277 10.015460 8.988625 2.443750 0.000000 4.867941 2.378426 6.721878 5.937972 4.413883 8.169044 3.848919 9.083406 2.460583 10.351558 8.900873 1.402828 2.821208 0.000000 4.237480 2.494143 7.538496 6.361483 5.070263 8.828070 3.816077 10.021998 2.466034 11.250170 10.099180 2.832376 1.406293 2.462608 0.000000 5.080735 1.396420 7.705343 6.727002 5.275385 9.098996 4.337440 10.141888 2.841630 11.400517 10.057960 2.442521 2.438591 1.419926 1.420901 0.000000 9.008538 13.690179 4.892575 6.244573 7.341702 3.858315 8.736207 2.460968 9.942314 1.414071 2.824497 10.028665 11.218402 11.329554 12.406853 12.455925 0.000000 8.465791 12.381534 4.308202 5.750146 6.476747 3.857835 7.950501 2.458317 8.957214 2.820082 1.412586 8.810912 10.308019 10.016166 11.369193 11.235249 2.444264 0.000000 9.349802 13.556677 5.128962 6.571451 7.467905 4.371661 8.930855 2.846864 10.020605 2.450079 2.452468 9.944628 11.354519 11.181297 12.465131 12.384352 1.413962 1.415192 0.000000 7.128727 1.467880 10.135582 9.091711 7.684955 11.506356 6.607926 12.585236 5.149970 13.838616 12.503421 4.895815 4.298851 3.727957 2.893737 2.454975 14.908178 13.673021 14.835278 0.000000 2.688278 8.402196 2.109189 1.105614 2.168042 2.703667 2.783663 4.094274 4.219502 5.250110 4.594448 4.977891 5.187238 6.354705 6.526784 7.024654 6.520783 6.002927 6.842832 9.317829 0.000000 2.746405 8.353106 2.180553 1.116102 2.178816 2.824265 2.797813 4.256857 4.201592 5.175922 5.032850 4.948964 5.164821 6.314840 6.491701 6.982085 6.518654 6.402361 7.047451 9.268198 1.774516 0.000000 3.138930 6.573469 2.664320 2.165486 1.108944 4.044790 2.169583 4.964708 2.892997 6.312237 4.856341 2.974683 4.228496 4.312633 5.268628 5.299150 7.339361 6.127707 7.264773 7.721427 2.518679 3.090462 0.000000 3.180459 6.471683 2.741717 2.185928 1.110413 4.152583 2.165222 5.125003 2.830961 6.278866 5.292609 2.881602 4.170596 4.211421 5.191104 5.203701 7.364291 6.538470 7.480691 7.624839 3.093983 2.548818 1.770834 0.000000 5.294102 10.803031 2.178433 2.816500 4.246123 1.118658 5.315002 2.165939 6.705201 2.637631 3.451648 7.212389 7.785122 8.602092 9.095778 9.456943 4.044972 4.615071 4.856613 11.823832 3.117808 2.695740 4.711301 4.472273 0.000000 5.048142 10.606074 2.091467 2.671802 4.063345 1.110159 5.093645 2.164940 6.492655 3.125031 3.006228 7.022957 7.562101 8.415319 8.878541 9.254957 4.368949 4.283514 4.840395 11.616831 2.410616 3.096815 4.192620 4.645863 1.779131 0.000000 4.727828 8.929155 1.030460 2.095562 2.684061 2.084536 4.141145 2.703007 5.203056 3.797197 3.052376 5.280499 6.517289 6.604486 7.641330 7.676223 4.850323 4.286830 5.054845 10.116111 2.986912 2.551580 2.941282 2.517457 2.540824 2.967819 0.000000 7.671789 12.960742 4.053216 5.091816 6.423098 2.755318 7.629539 2.178502 8.969247 1.097554 3.436854 9.317230 10.115617 10.682562 11.394960 11.650791 2.178291 3.917616 3.442662 14.056952 5.348298 5.057544 6.712528 6.513590 2.384543 3.280123 4.144011 0.000000 6.467662 10.359162 2.610284 3.909351 4.465437 2.739038 5.898489 2.165165 6.874956 3.426511 1.095179 6.782590 8.207494 8.017302 9.267300 9.180916 3.919532 2.189348 3.451358 11.609740 4.117229 4.771796 4.002302 4.687346 3.787414 3.055973 2.826231 4.331043 0.000000 4.070294 4.532863 4.698401 4.161868 2.649686 6.172071 2.810530 6.980344 2.192249 8.251407 6.769338 1.094734 3.442970 2.154900 3.927016 3.427812 9.189855 7.880602 9.029177 5.848991 4.726083 4.704004 2.429127 2.338934 6.682042 6.511659 4.528923 8.643727 5.915367 0.000000 2.464212 4.663602 6.479014 5.094356 4.193374 7.554949 2.669920 8.916336 2.160109 10.067432 9.228828 3.426829 1.095369 3.916289 2.180127 3.440014 11.336241 10.595014 11.578803 4.976439 5.066134 5.054804 4.653396 4.618126 7.697538 7.465917 6.778516 10.072297 8.507683 4.337568 0.000000 5.849489 2.555105 7.201532 6.601643 5.067229 8.675939 4.749761 9.447190 3.461376 10.711594 9.135686 2.185467 3.914843 1.093981 3.442526 2.166848 11.590306 10.146066 11.336116 4.020649 7.085818 7.042897 4.838300 4.733180 9.163341 8.992234 6.982749 11.118566 8.237816 2.503903 5.010060 0.000000 4.876213 2.785990 8.481660 7.234958 6.030222 9.718033 4.676527 10.966070 3.450940 12.175879 11.093342 3.926204 2.167851 3.459980 1.093879 2.195426 13.367093 12.384987 13.467056 2.590309 7.325335 7.289696 6.269258 6.196144 9.936867 9.714550 8.624434 12.271398 10.270909 5.020871 2.508785 4.351095 0.000000 9.874712 14.668421 5.844374 7.143498 8.294371 4.731918 9.659611 3.450846 10.892188 2.178289 3.920586 11.009752 12.146980 12.314631 13.352530 13.428051 1.096106 3.439539 2.180154 15.875390 7.421833 7.306618 8.359120 8.285221 4.726808 5.221207 5.770239 2.504761 5.015577 10.182556 12.228469 12.582013 14.298871 0.000000 8.983359 12.433160 4.962416 6.365742 6.898538 4.733401 8.369599 3.449037 9.251929 3.916400 2.176646 8.971318 10.619539 10.093157 11.597473 11.356527 3.438432 1.096325 2.179657 13.760564 6.601763 7.124663 6.395207 6.948567 5.581067 5.095204 4.916850 5.013930 2.523675 8.000079 10.986440 10.127150 12.632234 4.346889 0.000000 10.422546 14.445817 6.193677 7.646355 8.491707 5.467618 9.970305 3.942858 11.018340 3.444251 3.446134 10.872903 12.369036 12.070888 13.447990 13.309291 2.181666 2.183492 1.095994 15.752937 7.919447 8.132194 8.241669 8.468364 5.931551 5.913192 6.074260 4.348637 4.360351 9.923336 12.625194 12.163018 14.463919 2.514245 2.513943 0.000000 7.006240 2.133870 10.220648 9.121064 7.766080 11.548398 6.601513 12.666047 5.205658 13.950191 12.580632 5.129395 4.227534 4.098780 2.882405 2.780383 15.042149 13.777136 14.965943 1.106704 9.215620 9.341453 7.748854 7.862877 11.900935 11.552950 10.310922 14.170758 11.658738 6.122909 4.774725 4.518404 2.388126 16.026619 13.860684 15.898491 0.000000 7.011044 2.133905 10.208154 9.095767 7.754716 11.542461 6.598122 12.685499 5.203059 13.882600 12.720566 5.128123 4.225349 4.098765 2.880261 2.779449 15.002396 13.929334 15.027969 1.106721 9.358914 9.138103 7.946758 7.650639 11.756815 11.681296 10.166262 14.019028 11.884960 6.123153 4.772855 4.520159 2.385469 15.931102 14.096172 15.973419 1.810768 0.000000 8.184942 2.048968 11.025222 10.045275 8.601355 12.424820 7.604105 13.447281 6.124433 14.707265 13.300249 5.710400 5.362464 4.426810 3.964144 3.326050 15.733469 14.421928 15.604328 1.099402 10.303693 10.250046 8.582473 8.480653 12.767883 12.566445 10.958001 14.961618 12.390187 6.581577 6.071332 4.476903 3.684506 16.707746 14.454269 16.490511 1.804897 1.804941 0.000000 C17H19NO2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 250.18739999999985 AuxInfo=1/0/N:20,19,17,18,10,11,12,13,14,15,5,4,6,8,9,16,7,3,1,2/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,19.1/rA:39O1ONCCCC3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s3;s1s5;s6;s7;s8;s8;s9;s9;s12;s13;s2s14s15;s10;s11;s17s18;s2;s4;s4;s5;s5;s6;s6;s3;s10;s11;s12;s13;s14;s15;s17;s18;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.1354737 0.0828915 0.0781515 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= 12561 NPrTT= 64023 LenC2= 9618 LenP2D= 30265. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 6.58D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 220 220 220 220 220 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -862.927164975041 -863.034490122152 -0.107325147111 -863.117456189982 -0.082966067830 -860.272407187320 2.845049002663 -862.895564506229 -2.623157318910 -863.224135396864 -0.328570890635 -863.241742900942 -0.017607504077 -863.244504483832 -0.002761582890 -863.245241666411 -0.000737182580 -863.245270436689 -0.000028770278 -863.245273815659 -0.000003378969 -863.245353168535 -0.000079352876 -863.245355792128 -0.000002623593 -863.245355175615 0.000000616513 -863.245355853787 -0.000000678172 -863.245355875950 -0.000000022163 -863.245355876142 -0.000000000192 -863.245355876230 -0.000000000088 -863.245355876242 -0.000000000012 -863.245355876 19 8.588493018704e+02 -4.655405488427e+03 1.610634470705e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 191812 IEndB= 191812 NGot= 402653184 MDV= 402534895 LenX= 402534895 LenY= 402477810 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652552 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= 640000000 NMat= 120 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= 120 NMatS0= 120 NMatT0= 0 NMatD0= 120 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.20D-14 1.00D-09 XBig12= 5.67D+02 1.62D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.20D-14 1.00D-09 XBig12= 1.92D+02 2.95D+00. 117 vectors produced by pass 2 Test12= 1.20D-14 1.00D-09 XBig12= 6.76D-01 6.54D-02. 117 vectors produced by pass 3 Test12= 1.20D-14 1.00D-09 XBig12= 3.07D-04 2.48D-03. 79 vectors produced by pass 4 Test12= 1.20D-14 1.00D-09 XBig12= 4.74D-08 2.54D-05. 5 vectors produced by pass 5 Test12= 1.20D-14 1.00D-09 XBig12= 4.45D-12 2.52D-07. 2 vectors produced by pass 6 Test12= 1.20D-14 1.00D-09 XBig12= 1.25D-15 2.82D-09. InvSVY: IOpt=1 It= 1 EMax= 1.42D-14 Solved reduced A of dimension 554 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 202.94 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 307.819 -8.771 192.433 9.541 -5.089 108.570 482.136 -37.297 422.997 22.589 -7.353 185.712 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3022.500S 2017-06-16T20:28:59.000+02:00 -18.80900 -18.74666 -13.97929 -9.98443 -9.98227 -9.96274 -9.92304 -9.92071 -9.91983 -9.91833 -9.91776 -9.91624 -9.91565 -9.90790 -9.90419 -9.90118 -9.90006 -9.89974 -9.89918 -9.89398 -0.98487 -0.94112 -0.82246 -0.78934 -0.76767 -0.71345 -0.69984 -0.69181 -0.67239 -0.66610 -0.64949 -0.60468 -0.57357 -0.56287 -0.54596 -0.53657 -0.51914 -0.49961 -0.48473 -0.45628 -0.44663 -0.43506 -0.42938 -0.42583 -0.41311 -0.40724 -0.40463 -0.39149 -0.38837 -0.38607 -0.37825 -0.36746 -0.36248 -0.35794 -0.35253 -0.34674 -0.33756 -0.33111 -0.32137 -0.31456 -0.30797 -0.30125 -0.29117 -0.29083 -0.28916 -0.28265 -0.24171 -0.21944 -0.21420 -0.20795 -0.19870 -0.16769 -0.08820 -0.04995 -0.03200 -0.03146 -0.00055 0.03130 0.06979 0.08032 0.08294 0.09488 0.10169 0.10347 0.10429 0.11319 0.12035 0.13082 0.13555 0.13849 0.14777 0.14887 0.15223 0.15796 0.16060 0.16370 0.16802 0.17259 0.17904 0.18421 0.18576 0.18980 0.19743 0.20791 0.21031 0.22015 0.22290 0.23187 0.23784 0.24465 0.24951 0.26543 0.26970 0.27332 0.27729 0.27971 0.28397 0.29065 0.29109 0.30064 0.30347 0.31268 0.31883 0.32445 0.32794 0.34008 0.34408 0.35113 0.35840 0.36211 0.36452 0.36718 0.37224 0.37500 0.37826 0.38435 0.39073 0.39536 0.40514 0.41126 0.41497 0.41590 0.42053 0.42702 0.43033 0.43532 0.44335 0.44967 0.46375 0.47061 0.48089 0.49323 0.49814 0.50017 0.50952 0.51658 0.53462 0.55255 0.58962 0.59611 0.61063 0.61460 0.62889 0.63177 0.63555 0.65742 0.66536 0.68093 0.71709 0.73329 0.73875 0.75078 0.76206 0.77213 0.79898 0.80864 0.81829 0.84911 0.85733 0.88678 0.90346 0.90856 0.91403 0.91490 0.92870 0.94710 0.96539 0.97436 0.98824 0.99284 1.00096 1.02440 1.03460 1.03615 1.03818 1.04837 1.06534 1.07206 1.10600 1.11268 1.12435 1.14548 1.14930 1.16288 1.16734 1.18713 1.23495 1.24727 1.28383 1.32743 1.33126 1.34611 1.42628 1.46671 1.48043 1.58336 1.67579 1.76523 22.29165 22.33983 22.49533 22.50054 22.53678 22.55686 22.56104 22.56576 22.58336 22.62197 22.65636 22.67934 22.68638 22.68761 22.71579 22.77501 22.78286 31.51888 41.54049 41.55113 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O N C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.235341 -0.258079 -0.302708 -0.375086 -0.529302 -0.478527 0.116316 0.421812 0.287771 -0.437442 -0.387107 -0.317811 -0.355116 -0.374655 -0.358224 0.332248 -0.223528 -0.224024 -0.244051 -0.536827 0.233413 0.201311 0.254685 0.219249 0.196127 0.226887 0.246455 0.231866 0.270698 0.248713 0.276502 0.253927 0.245189 0.223575 0.222900 0.225911 0.226729 0.226344 0.249196 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 O O N C C C C C C C C C C C C C C C C C -0.235341 -0.258079 -0.056253 0.059639 -0.055368 -0.055512 0.116316 0.421812 0.287771 -0.205576 -0.116409 -0.069097 -0.078613 -0.120728 -0.113035 0.332248 0.000047 -0.001124 -0.018140 0.165441 0.00000 1.25652691e+00 -5.80525025e-01 -4.48870087e-01 3.07818781e+02 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