Gaussian 09 GINC-KIMIK2033 CBGUSER 000186700 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 192.1298999999999 0 1 AuxInfo=1/0/N:14,7,11,6,15,8,12,10,9,5,13,4,3,1,2/CRV:1.3,3.3,5.3,7.3,9.3,11.3,12.2,15.1/rA:29OO1NN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s5;s3;s9;s4s9;s1s2s10;s11;s4s14;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21792.inp" -scrdir="/scratch/" chk=000186700.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000186700 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 14 14 15 13 29 13 5 8 10 12 15 6 9 16 7 17 18 8 19 20 21 22 11 12 13 23 24 14 25 26 15 27 28 1.3754 0.9947 1.2069 1.5094 1.5002 1.4926 1.355 1.3597 1.5561 1.5146 1.1207 1.5364 1.1013 1.1051 1.5387 1.1026 1.1034 1.1127 1.1083 1.4001 1.4129 1.5138 1.1187 1.1142 1.3984 1.0934 1.0958 1.4029 1.0872 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 13 5 5 8 12 3 3 3 6 6 9 5 5 5 7 7 17 6 6 6 8 8 19 3 3 3 7 7 21 5 5 11 3 3 3 13 13 23 9 9 14 4 4 9 1 1 2 11 11 15 4 4 14 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 29 8 10 10 15 6 9 16 9 16 16 7 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 11 12 12 13 23 24 23 24 24 14 25 25 9 26 26 2 10 10 15 27 27 14 28 28 112.9918 106.7606 111.5519 112.7952 118.051 107.6254 110.1145 110.6028 111.331 109.6407 107.5458 106.6714 110.9117 111.0021 111.5322 110.6007 106.1913 105.2146 111.6645 111.2132 111.4379 111.1951 106.2239 107.7102 106.1754 112.3259 110.9218 113.0468 106.4729 123.5289 118.5287 117.9413 107.6672 109.2137 114.6885 109.3415 108.6458 107.2043 119.464 120.2921 120.2424 123.1109 115.6634 121.2256 120.1287 109.2784 130.5355 118.9552 120.5277 120.5171 122.4768 115.9774 121.5457 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 29 29 8 8 8 10 10 10 5 5 5 10 10 10 5 5 5 8 8 8 15 15 12 12 3 3 3 9 9 9 16 16 16 3 3 6 6 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 5 5 12 12 5 5 11 11 3 3 23 23 24 24 9 9 25 25 11 11 27 27 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 14 13 13 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 12 12 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 15 2 10 6 9 16 6 9 16 7 21 22 7 21 22 13 23 24 13 23 24 9 26 14 28 7 17 18 7 17 18 7 17 18 11 12 11 12 11 12 8 19 20 8 19 20 8 19 20 3 21 22 3 21 22 3 21 22 14 25 14 25 4 26 4 26 1 2 1 2 1 2 15 27 15 27 4 28 4 28 -2.4084 -179.9336 -14.8955 106.6261 -134.645 108.7459 -129.7326 -11.0037 24.3232 -94.5543 149.4508 -98.5454 142.5772 26.5822 166.175 47.5485 -72.7794 -73.6724 167.7011 47.3731 0.1868 -179.8791 0.058 179.9711 0.0017 -121.6376 120.5589 -120.7581 117.6026 -0.2009 120.3605 -1.2788 -119.0823 -6.4677 173.1524 112.8198 -67.5601 -127.0533 52.5668 14.398 135.4349 -106.0976 135.6433 -103.3198 15.1477 -106.4162 14.6207 133.0882 -24.0401 91.7554 -148.736 -145.2253 -29.4298 90.0788 96.4674 -147.737 -28.2285 179.8638 0.3153 0.2417 -179.3068 -179.9791 0.0904 -0.3376 179.7319 -122.2735 60.5431 -3.729 179.0876 112.9682 -64.2152 -0.0179 -179.9226 179.5307 -0.3739 -0.1409 179.9508 179.7638 -0.1446 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 3.00e-01 1.00e-07 1.00e-06 172 174 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6499 LenP2D= 22066. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.37D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 172 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00066 0.00160 0.00285 0.00452 0.00664 0.00711 0.01509 0.01946 0.02064 0.02086 0.02097 0.02146 0.02181 0.02308 0.02493 0.02609 0.02763 0.03910 0.04543 0.05009 0.05053 0.05223 0.05413 0.05606 0.05963 0.06244 0.06290 0.06663 0.06866 0.06985 0.08018 0.09290 0.09954 0.10911 0.13630 0.14211 0.15549 0.15822 0.15974 0.16011 0.16025 0.19664 0.21064 0.21292 0.21966 0.22807 0.23284 0.23429 0.23958 0.24580 0.25753 0.26508 0.27628 0.28133 0.30361 0.30946 0.31460 0.31551 0.31964 0.32579 0.32708 0.33115 0.33297 0.33399 0.33533 0.33693 0.34140 0.34203 0.34296 0.34821 0.35197 0.37962 0.40858 0.43931 0.44965 0.45456 0.48609 0.50024 0.51491 0.53096 0.93088 RFO step: Lambda=-4.94778313D-08. 1 2 3 0.00170668 0.00000217 0.00000000 0.00000175 0.00000091 0.00000091 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 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 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 2.65512 1.88127 2.35735 2.79031 2.79623 2.72480 2.58260 2.58177 2.94353 2.88308 2.11649 2.92698 2.08450 2.08834 2.93408 2.08459 2.08944 2.09558 2.10344 2.68034 2.67809 2.90183 2.09245 2.10864 2.66679 2.07195 2.07554 2.67469 2.06902 2.07154 1.90907 1.96899 2.11674 2.08929 2.04291 1.77742 1.97593 1.95972 1.97332 1.89354 1.88264 1.80344 1.95382 1.90245 1.97980 1.93235 1.89040 1.80847 1.96556 1.91942 1.96349 1.92276 1.88383 1.81817 1.93738 1.94185 1.95082 1.94349 1.87344 2.12119 2.10824 2.05336 1.97731 1.92195 1.98749 1.85464 1.86123 1.85220 2.07761 2.07940 2.12596 2.16755 2.01638 2.09925 2.13418 1.91840 2.23059 2.07602 2.11190 2.09525 2.14875 2.02203 2.11237 -0.02887 3.10674 0.38218 2.50618 -1.63989 3.03873 -1.12046 1.01666 0.01081 -2.09143 2.10663 -2.65418 1.52677 -0.55835 2.31550 0.24129 -1.83653 -1.34370 2.86527 0.78746 0.00773 -3.13234 0.00721 3.14029 -0.61709 -2.75369 1.43854 -2.74289 1.40370 -0.68726 1.45280 -0.68381 -2.77476 -0.58755 2.58484 1.42245 -1.68834 -2.76698 0.40541 0.63623 2.76267 -1.41873 2.75540 -1.40135 0.70044 -1.39836 0.72807 2.82986 -0.40443 1.68876 -2.49915 -2.53224 -0.43905 1.65622 1.64821 -2.54178 -0.44651 -3.09614 0.06719 0.01559 -3.10427 3.09280 -0.05039 -0.01916 3.12084 2.93138 -0.21661 -1.23918 1.89601 0.73129 -2.41671 -0.00221 -3.13871 3.11704 -0.01945 -0.00986 3.14067 3.12668 -0.00597 -0.00008 0.00000 0.00001 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00002 -0.00003 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 -0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00003 -0.00003 0.00000 0.00003 0.00000 -0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00004 -0.00001 0.00005 -0.00005 -0.00004 0.00004 0.00022 -0.00006 -0.00005 -0.00011 0.00000 -0.00002 -0.00012 0.00000 0.00002 0.00006 -0.00011 -0.00003 0.00005 0.00016 -0.00001 -0.00004 0.00002 -0.00002 0.00001 -0.00005 0.00000 0.00000 0.00004 0.00007 0.00029 0.00004 -0.00002 0.00005 0.00036 -0.00014 -0.00015 -0.00013 -0.00001 0.00001 -0.00012 -0.00007 0.00005 0.00009 0.00003 -0.00011 0.00011 -0.00007 0.00008 -0.00004 0.00002 -0.00005 0.00011 -0.00009 -0.00014 0.00023 -0.00005 0.00024 -0.00021 -0.00003 0.00018 0.00011 -0.00020 0.00021 -0.00028 -0.00001 -0.00002 0.00011 -0.00008 0.00004 0.00001 -0.00005 0.00001 -0.00006 0.00005 0.00005 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-0.00006 0.00078 0.00073 0.00087 0.00023 0.00018 0.00032 0.00059 0.00054 0.00068 0.00112 0.00160 0.00138 0.00186 0.00100 0.00147 0.00044 0.00044 0.00052 0.00030 0.00030 0.00038 0.00043 0.00044 0.00052 -0.00146 -0.00129 -0.00136 -0.00150 -0.00132 -0.00139 -0.00152 -0.00135 -0.00142 0.00039 0.00054 -0.00007 0.00007 -0.00043 -0.00033 0.00002 0.00012 0.00014 0.00068 0.00071 0.00125 0.00058 0.00112 0.00006 0.00007 -0.00009 -0.00008 0.00001 0.00000 0.00000 -0.00001 2.65497 1.88127 2.35735 2.79023 2.79621 2.72464 2.58256 2.58181 2.94377 2.88301 2.11645 2.92689 2.08450 2.08833 2.93393 2.08459 2.08945 2.09566 2.10336 2.68031 2.67815 2.90211 2.09242 2.10862 2.66682 2.07193 2.07555 2.67465 2.06902 2.07154 1.90922 1.96920 2.11717 2.08943 2.04288 1.77748 1.97648 1.95957 1.97304 1.89341 1.88257 1.80349 1.95363 1.90239 1.97990 1.93242 1.89041 1.80835 1.96563 1.91944 1.96353 1.92274 1.88385 1.81807 1.93765 1.94171 1.95065 1.94371 1.87335 2.12148 2.10797 2.05333 1.97764 1.92215 1.98720 1.85484 1.86084 1.85216 2.07757 2.07953 2.12587 2.16761 2.01638 2.09919 2.13423 1.91838 2.23057 2.07609 2.11184 2.09524 2.14872 2.02202 2.11241 -0.02863 3.10749 0.38036 2.50433 -1.64154 3.03855 -1.12066 1.01665 0.01288 -2.08925 2.10885 -2.65380 1.52726 -0.55784 2.31229 0.23748 -1.84023 -1.34513 2.86325 0.78554 0.00778 -3.13239 0.00714 3.14023 -0.61631 -2.75297 1.43941 -2.74265 1.40388 -0.68693 1.45339 -0.68327 -2.77408 -0.58642 2.58644 1.42383 -1.68649 -2.76598 0.40688 0.63667 2.76311 -1.41821 2.75570 -1.40105 0.70082 -1.39793 0.72851 2.83038 -0.40589 1.68747 -2.50051 -2.53374 -0.44037 1.65483 1.64668 -2.54313 -0.44793 -3.09574 0.06773 0.01552 -3.10420 3.09237 -0.05072 -0.01914 3.12096 2.93152 -0.21593 -1.23847 1.89726 0.73186 -2.41559 -0.00215 -3.13863 3.11696 -0.01952 -0.00985 3.14067 3.12668 -0.00598 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000084 0.000012 0.007074 0.001707 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.267694e-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 1 1 2 3 3 3 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 12 14 14 15 13 29 13 5 8 10 12 15 6 9 16 7 17 18 8 19 20 21 22 11 12 13 23 24 14 25 26 15 27 28 1.405 0.9955 1.2475 1.4766 1.4797 1.4419 1.3667 1.3662 1.5577 1.5257 1.12 1.5489 1.1031 1.1051 1.5526 1.1031 1.1057 1.1089 1.1131 1.4184 1.4172 1.5356 1.1073 1.1158 1.4112 1.0964 1.0983 1.4154 1.0949 1.0962 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 13 5 5 8 12 3 3 3 6 6 9 5 5 5 7 7 17 6 6 6 8 8 19 3 3 3 7 7 21 5 5 11 3 3 3 13 13 23 9 9 14 4 4 9 1 1 2 11 11 15 4 4 14 1 3 3 3 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 29 8 10 10 15 6 9 16 9 16 16 7 17 18 17 18 18 8 19 20 19 20 20 7 21 22 21 22 22 11 12 12 13 23 24 23 24 24 14 25 25 9 26 26 2 10 10 15 27 27 14 28 28 109.3814 112.8149 121.2803 119.7077 117.05 101.8387 113.2127 112.2836 113.0632 108.4917 107.8674 103.3294 111.9457 109.0022 113.4339 110.7152 108.3121 103.6177 112.6181 109.9749 112.4999 110.1659 107.9354 104.1736 111.0037 111.2597 111.7735 111.3535 107.34 121.5353 120.7933 117.6489 113.2915 110.1199 113.8749 106.2633 106.6404 106.1232 119.0382 119.1408 121.8088 124.1913 115.5302 120.2784 122.2798 109.916 127.8032 118.9475 121.0031 120.0488 123.1145 115.8538 121.0299 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 29 29 8 8 8 10 10 10 5 5 5 10 10 10 5 5 5 8 8 8 15 15 12 12 3 3 3 9 9 9 16 16 16 3 3 6 6 16 16 5 5 5 17 17 17 18 18 18 6 6 6 19 19 19 20 20 20 5 5 12 12 5 5 11 11 3 3 23 23 24 24 9 9 25 25 11 11 27 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 9 9 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 14 14 14 13 13 5 5 5 5 5 5 8 8 8 8 8 8 10 10 10 10 10 10 12 12 15 15 6 6 6 6 6 6 6 6 6 9 9 9 9 9 9 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 13 13 14 14 14 14 15 15 15 2 10 6 9 16 6 9 16 7 21 22 7 21 22 13 23 24 13 23 24 9 26 14 28 7 17 18 7 17 18 7 17 18 11 12 11 12 11 12 8 19 20 8 19 20 8 19 20 3 21 22 3 21 22 3 21 22 14 25 14 25 4 26 4 26 1 2 1 2 1 2 15 27 15 27 4 28 4 -1.6541 178.0032 21.8974 143.5933 -93.9589 174.1067 -64.1974 58.2504 0.6192 -119.8302 120.7012 -152.0733 87.4773 -31.9912 132.6684 13.8246 -105.2256 -76.9882 164.1681 45.1179 0.4428 -179.4697 0.4129 179.9253 -35.3567 -157.775 82.4222 -157.1559 80.4258 -39.377 83.2391 -39.1792 -158.982 -33.6639 148.1006 81.5006 -96.7349 -158.5363 23.2283 36.4534 158.2892 -81.2871 157.8727 -80.2915 40.1322 -80.1203 41.7155 162.1391 -23.1721 96.7591 -143.1908 -145.0868 -25.1557 94.8944 94.4354 -145.6335 -25.5834 -177.3956 3.8495 0.8932 -177.8617 177.2044 -2.8871 -1.0978 178.8107 167.9557 -12.411 -70.9999 108.6333 41.8996 -138.4672 -0.1268 -179.8346 178.5935 -1.1143 -0.565 179.9471 179.1457 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 192.1298999999999 AuxInfo=1/0/N:14,7,11,6,15,8,12,10,9,5,13,4,3,1,2/CRV:1.3,3.3,5.3,7.3,9.3,11.3,12.2,15.1/rA:29OO1NN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s5;s3;s9;s4s9;s1s2s10;s11;s4s14;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.239372 0.000000 3.397173 3.024902 0.000000 7.349808 7.752315 4.909656 0.000000 4.546556 4.501074 1.509392 3.788562 0.000000 5.720944 5.190973 2.474269 4.392020 1.556081 0.000000 5.514929 4.412566 2.454101 5.668881 2.480643 1.536386 0.000000 4.313712 3.085058 1.500222 5.709747 2.415559 2.443114 1.538678 0.000000 5.238963 5.384603 2.478812 2.433905 1.514563 2.535719 3.573733 3.364657 0.000000 2.357574 2.474483 1.492616 5.953138 2.482212 3.441672 3.335631 2.492733 3.622546 0.000000 5.159705 5.248732 2.821873 2.810988 2.568449 3.594533 4.242330 3.604182 1.400134 4.039325 0.000000 6.428279 6.745353 3.791962 1.355007 2.516780 3.140134 4.487471 4.619244 1.412885 4.789279 2.410494 0.000000 1.375398 1.206909 2.427134 6.995984 3.777098 4.713999 4.276024 3.047820 4.674213 1.513803 4.683790 5.964179 0.000000 6.282503 6.507671 4.218544 2.421803 3.834544 4.743714 5.496084 4.940210 2.417015 5.386193 1.398383 2.750171 5.957580 0.000000 7.272025 7.635842 5.058764 1.359657 4.278135 5.034661 6.074968 5.822819 2.766254 6.183035 2.413087 2.327545 6.977155 1.402872 0.000000 4.480839 4.856265 2.173653 4.030808 1.120713 2.202208 3.237962 3.277275 2.138532 2.486207 3.301810 2.730758 3.935542 4.451819 4.708729 0.000000 6.182494 5.802185 3.235720 4.838249 2.203966 1.101261 2.194365 3.305298 3.262510 3.843588 4.492068 3.548540 5.241977 5.587119 5.694207 2.326118 0.000000 6.587485 6.022963 3.232177 3.899060 2.207989 1.105084 2.185514 3.093043 2.531631 4.402343 3.507471 2.835536 5.600745 4.421872 4.550997 2.942878 1.764282 0.000000 6.444322 5.128106 3.355011 6.008611 3.340702 2.197067 1.102640 2.196255 4.146622 4.367587 4.675313 4.959670 5.164644 5.793023 6.350134 4.196239 2.845105 2.346967 0.000000 5.634414 4.486524 3.027033 6.541249 3.131218 2.191955 1.103363 2.193752 4.436197 3.448751 5.205496 5.285212 4.383042 6.500864 7.046471 3.598345 2.355414 2.997469 1.764383 0.000000 4.818138 3.518075 2.102087 5.559918 2.918585 2.973955 2.197344 1.112681 3.391194 3.328055 3.258589 4.665053 3.635624 4.454089 5.454626 3.943345 3.993386 3.271883 2.397178 3.065705 0.000000 4.058190 2.377608 2.177662 6.774859 3.353365 3.386292 2.220596 1.108295 4.390817 2.582438 4.536290 5.675173 2.691615 5.872117 6.840824 4.044050 4.088431 4.119364 2.782021 2.423532 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 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 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13233 0.85941 0.95368 0.87192 1.20100 1.04467 1.21645 0.43740 0.24764 0.45353 1.13245 0.85923 0.97447 0.82936 1.07504 1.27270 1.06536 0.31189 0.41938 0.26578 1.15952 0.83071 0.83716 0.80576 0.89991 1.05273 1.02167 0.11630 0.24561 0.20632 1.15976 0.83035 0.89072 0.72833 1.10371 0.84348 0.97860 0.17998 0.19874 0.07995 1.17437 0.81393 0.72895 0.65328 0.82520 0.88251 0.88583 0.00525 0.08952 0.09704 1.17429 0.81417 0.72681 0.62543 0.90680 0.84180 0.91800 0.16280 0.08318 0.22240 1.17428 0.81423 0.72602 0.60989 0.87969 0.89838 0.89176 0.14758 0.14927 0.17086 1.17435 0.81417 0.73322 0.63834 0.95057 0.78329 0.89531 0.23490 0.06823 0.13697 1.17440 0.81386 0.76125 0.38364 0.90835 0.79636 0.88980 -0.15013 0.14203 -0.12758 1.17430 0.81415 0.73477 0.65613 0.85245 0.92463 0.87310 0.10138 0.17040 0.12790 1.17439 0.81399 0.75731 0.53411 0.95008 0.77701 0.89257 0.10839 0.16978 0.14612 1.17437 0.81408 0.75941 0.53551 0.87937 0.80423 0.91787 0.15629 0.22129 0.22260 1.17463 0.81387 0.81622 0.19671 0.82012 0.80371 0.82981 0.14158 0.07643 0.13162 1.17438 0.81409 0.75671 0.50035 0.91897 0.79930 0.90799 -0.08061 0.22595 0.17447 1.17441 0.81419 0.76699 0.49974 0.95640 0.78728 0.84604 0.17141 0.20198 0.13299 0.51118 0.27155 0.51709 0.24908 0.51386 0.24258 0.51413 0.25427 0.51670 0.25824 0.51513 0.25822 0.50926 0.22473 0.50469 0.23666 0.50915 0.27731 0.51080 0.20526 0.51883 0.23544 0.51763 0.25056 0.51711 0.24252 0.47204 0.15241 2.4556 0.3991 0.3710 2.5153 -102.1119 -81.8787 -84.6636 -2.6065 9.9376 5.5015 -12.5605 7.6727 4.8878 -2.6065 9.9376 5.5015 42.4884 -32.3563 2.5320 21.7529 -45.1422 -13.9627 -12.6966 -9.2679 -12.5489 -0.6981 -3574.1323 -1000.0285 -461.0159 -55.1317 173.6388 -56.3366 -63.7220 -16.7708 -70.4731 -598.8305 -654.9562 -246.1709 36.4641 -38.6003 24.2199 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 0 192.1298999999999 AuxInfo=1/0/N:14,7,11,6,15,8,12,10,9,5,13,4,3,1,2/CRV:1.3,3.3,5.3,7.3,9.3,11.3,12.2,15.1/rA:29OO1NN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s5;s3;s9;s4s9;s1s2s10;s11;s4s14;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324290 0.000000 3.687800 2.900809 0.000000 6.858109 6.177558 4.920684 0.000000 4.882017 4.088606 1.476566 3.841044 0.000000 6.027112 4.839194 2.355893 4.676592 1.557650 0.000000 5.849307 4.800924 2.392772 6.091480 2.436762 1.548893 0.000000 4.398532 3.441459 1.479703 6.186624 2.462553 2.437665 1.552649 0.000000 5.131652 4.214701 2.506731 2.460274 1.525661 2.572127 3.801792 3.733100 0.000000 2.408737 2.502492 1.441903 5.262117 2.543671 3.749163 3.714032 2.526523 3.157517 0.000000 4.889550 3.561004 2.948176 2.846266 2.569638 3.359234 4.461358 4.111087 1.418376 3.429462 0.000000 6.145485 5.505421 3.762374 1.366653 2.559265 3.483200 4.835395 4.983675 1.417184 4.241038 2.426063 0.000000 1.405027 1.247456 2.487589 5.987461 3.731344 4.756647 4.664295 3.250624 4.017261 1.535584 3.726272 5.197931 0.000000 5.752317 4.514459 4.334341 2.445954 3.851794 4.593892 5.815327 5.519965 2.438531 4.634019 1.411205 2.761164 4.757294 0.000000 6.664256 5.738230 5.117370 1.366215 4.308759 5.098131 6.473522 6.379484 2.784733 5.395540 2.434815 2.330776 5.776426 1.415385 0.000000 5.244212 4.896077 2.165370 3.999157 1.120001 2.187993 2.859304 3.042249 2.151878 2.875884 3.437213 2.639385 4.299811 4.575913 4.756886 0.000000 6.983684 5.904312 3.322428 4.677391 2.219755 1.103070 2.230420 3.415869 3.021904 4.634007 4.007614 3.513370 5.760619 5.070968 5.309061 2.428248 0.000000 6.233167 4.674511 2.777084 4.658898 2.183688 1.105102 2.198010 2.850426 2.668457 4.161920 3.013191 3.681234 4.870191 4.151223 4.817543 3.075254 1.789978 0.000000 6.599821 5.318302 3.310128 6.869555 3.411949 2.220394 1.103115 2.222264 4.633325 4.633415 5.119958 5.683685 5.380029 6.427316 7.159360 3.917736 2.744172 2.474396 0.000000 6.251025 5.562134 2.939060 6.489528 2.850353 2.188990 1.105683 2.194746 4.327315 4.063476 5.216136 5.160557 5.215844 6.555424 7.059234 2.836806 2.467904 3.092555 1.786224 0.000000 4.454351 3.053952 2.143722 6.662924 3.213584 3.018978 2.217613 1.108935 4.223349 3.040272 4.247926 5.580514 3.246757 5.601619 6.643167 3.991643 4.062553 3.041423 2.427519 3.066292 0.000000 4.287803 3.845221 2.150098 6.986691 3.225123 3.351755 2.215462 1.113092 4.572672 2.681385 5.031858 5.740355 3.420364 6.433722 7.253226 3.509932 4.201225 3.913676 2.821079 2.383795 1.790106 0.000000 2.713475 3.095901 2.098464 4.529668 2.613561 4.080015 4.383353 3.440569 2.804650 1.107276 3.177847 3.617411 2.129890 4.182285 4.735981 2.752701 4.817347 4.508260 5.376710 4.662599 4.017449 3.670973 0.000000 2.496388 3.248880 2.150953 6.126859 3.222823 4.325416 3.977568 2.782523 4.077754 1.115843 4.515016 5.035580 2.141139 5.715451 6.390253 3.252108 5.132988 4.910104 4.903933 4.071793 3.422043 2.472251 1.776907 0.000000 4.365607 2.659738 2.626631 3.942320 2.772531 3.390137 4.184742 3.585979 2.174519 3.121277 1.096429 3.421620 3.092070 2.196534 3.443945 3.791416 4.256728 2.927012 4.734235 5.064384 3.482457 4.515806 3.193086 4.222141 0.000000 6.642113 6.228492 4.103818 2.089957 2.776300 3.619737 4.887550 5.220186 2.187317 4.592114 3.431271 1.098329 5.768121 3.858875 3.306454 2.416128 3.396678 4.077332 5.783912 4.979889 5.978656 5.856056 3.965686 5.194207 4.343033 0.000000 5.980291 4.583766 5.016460 3.423533 4.751317 5.403351 6.528792 6.113859 3.441071 5.231293 2.186772 3.855315 5.042986 1.094880 2.180376 5.559107 5.959510 4.819377 7.044544 7.357344 6.016274 7.033375 4.862625 6.334153 2.553146 4.952494 0.000000 7.484579 6.591083 6.193310 2.091508 5.403677 6.153576 7.549853 7.456532 3.880407 6.403210 3.438245 3.306963 6.679950 2.191941 1.096211 5.820251 6.313240 5.818166 8.204122 8.142210 7.676923 8.333616 5.698048 7.395682 4.369714 4.174726 2.528733 0.000000 0.995527 2.404556 4.438919 7.445884 5.660411 6.729245 6.548401 5.057762 5.797303 3.282850 5.341627 6.843264 1.973204 6.082366 7.089683 6.124576 7.729331 6.809418 7.206757 7.038910 4.920562 4.989320 3.591046 3.450230 4.716020 7.432520 6.135266 7.834930 0.000000 0.7595615 0.4582571 0.3310335 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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 29 29 29 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= 7021 NPrTT= 35868 LenC2= 6545 LenP2D= 22217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.51D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.345276259274 -686.355157002248 -0.009880742974 -686.528698291303 -0.173541289055 -686.406829018486 0.121869272817 -686.590796382369 -0.183967363883 -686.602647983265 -0.011851600897 -686.603069204002 -0.000421220737 -686.603142775334 -0.000073571332 -686.603148706510 -0.000005931176 -686.603123455232 0.000025251278 -686.603123645533 -0.000000190302 -686.603123843857 -0.000000198324 -686.603123907804 -0.000000063947 -686.603123943749 -0.000000035944 -686.603123945497 -0.000000001748 -686.603123945539 -0.000000000043 -686.603123945564 -0.000000000025 -686.603123946 17 6.837900916756e+02 -3.559651773536e+03 1.210222740071e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 9.66089030e-01 1.56998471e-01 1.45944483e-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 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.005432360 -0.027078950 0.011949235 0.032903277 0.036843657 -0.049889866 0.008788892 0.006231942 0.019003483 -0.010652851 0.000815801 0.005754879 0.002483414 -0.009017600 -0.002448686 -0.007938058 0.009647856 0.005254469 0.005872849 0.007943533 0.000083773 -0.001618793 -0.002469371 -0.016751716 -0.000052707 0.001851375 0.010066716 -0.010348408 -0.002992832 0.002570474 0.008834911 -0.001295839 -0.007668591 -0.001968877 -0.000847384 -0.001908688 -0.019866762 -0.026317049 0.042569205 -0.005000697 -0.002932884 -0.005188135 -0.006226918 -0.001157028 -0.000318985 0.002296661 0.001835190 -0.008079563 0.000563083 0.000674103 0.001930389 0.000184504 -0.002160236 -0.000133958 0.000010173 0.000487367 -0.001063231 0.001670912 -0.001309394 0.001532694 0.001571040 0.003801306 0.002374227 -0.004454790 -0.003531407 0.001781846 0.005545678 0.006112180 -0.008958608 0.000653343 0.003026677 -0.000306257 0.002373007 0.000446943 0.003022281 0.000533660 0.000457148 0.001479021 -0.001209092 -0.002499614 -0.004591182 -0.000398685 -0.000354578 -0.000256218 0.000883593 0.003789088 -0.001809007 0.049889866 0.011177901 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -686.621108897373 -686.621133226103 -0.000024328730 -686.621132768824 0.000000457280 -686.621133441360 -0.000000672536 -686.621133495850 -0.000000054490 -686.621133506165 -0.000000010315 -686.621133506490 -0.000000000325 -686.621133506597 -0.000000000106 -686.621133506615 -0.000000000019 -686.621133507 9 6.833331931340e+02 -3.571138081479e+03 1.216278863827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=129889722. IVT= 115796 IEndB= 115796 NGot= 939524096 MDV= 812501955 LenX= 812501955 LenY= 812469830 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.816138 -18.774255 -13.995481 -13.994892 -10.040948 -9.949675 -9.944946 -9.931759 -9.931499 -9.925325 -9.919751 -9.913854 -9.913273 -9.904009 -9.903883 -1.021804 -0.942730 -0.863640 -0.856368 -0.741550 -0.727517 -0.700384 -0.659192 -0.654184 -0.576862 -0.567211 -0.560260 -0.534520 -0.506542 -0.468324 -0.460803 -0.448865 -0.444453 -0.428329 -0.421590 -0.411239 -0.401002 -0.378722 -0.375130 -0.359236 -0.357467 -0.349941 -0.344637 -0.340509 -0.329460 -0.326609 -0.310546 -0.306766 -0.291861 -0.282535 -0.252323 -0.240589 -0.232054 -0.197635 -0.166203 -0.060535 -0.055069 -0.046335 0.031262 0.070077 0.073943 0.080061 0.092291 0.102403 0.113407 0.117583 0.124123 0.130227 0.134404 0.141329 0.143751 0.149494 0.154114 0.158824 0.167043 0.176070 0.183772 0.191035 0.196306 0.210040 0.219020 0.226458 0.236962 0.238201 0.250226 0.262080 0.266728 0.272606 0.285029 0.288563 0.293313 0.320274 0.324078 0.332990 0.339321 0.340604 0.352932 0.360923 0.368007 0.373873 0.383695 0.390154 0.402094 0.408496 0.413770 0.422931 0.427752 0.441899 0.456720 0.465216 0.473795 0.482344 0.496381 0.516721 0.531613 0.549211 0.554641 0.569882 0.578855 0.609692 0.620603 0.638042 0.639074 0.647278 0.675560 0.679723 0.700657 0.731826 0.755536 0.790194 0.806683 0.840434 0.859033 0.883537 0.889778 0.894277 0.914464 0.923027 0.935480 0.949999 0.959025 0.996882 1.013657 1.027260 1.039410 1.045620 1.077085 1.097358 1.123073 1.132943 1.143945 1.187746 1.196240 1.221376 1.262944 1.296163 1.359496 1.388499 1.442223 1.509185 1.567526 1.581682 1.710416 22.336321 22.380256 22.490231 22.528040 22.574347 22.589989 22.612770 22.639478 22.668242 22.677249 22.735984 31.514947 31.552177 41.442467 41.533736 29.116216 29.117047 22.046753 22.048256 15.957634 15.956807 15.958934 15.955897 15.954464 15.959246 15.954079 15.954228 15.955064 15.957542 15.957196 2.513567 2.856877 1.732555 1.805434 1.611467 1.539782 1.603712 1.660942 1.586514 1.686973 1.544695 1.685032 1.377915 1.571826 1.039713 1.268308 1.581839 1.268693 1.374745 1.448702 1.994801 1.256750 1.166609 1.527656 1.464216 1.254752 1.347628 1.444831 1.931795 1.411974 1.440224 1.320927 1.377300 1.168919 2.374778 1.298865 2.409886 1.264872 1.869437 1.731726 1.813046 1.984226 1.533849 1.586162 1.478796 1.177569 1.506490 1.243590 1.152770 1.228032 1.617538 1.323484 1.654695 1.194676 1.309874 2.043483 1.241322 1.416717 1.346421 1.205388 1.533284 1.484208 1.290065 1.245000 1.377377 1.611182 1.444844 1.297168 1.302187 1.384500 1.570458 1.247476 1.411382 1.423798 1.357080 1.472768 1.616178 1.459234 1.818246 1.988972 1.463844 1.832347 2.023519 2.085734 1.870516 1.800150 1.919680 2.102024 2.212298 2.068225 1.940999 2.403570 2.658243 2.316449 2.113629 2.140425 2.854953 2.264148 2.136441 1.830537 2.365511 2.235893 2.034245 2.326090 2.588193 2.766292 2.298366 2.125506 2.594614 2.169512 2.111917 2.378247 2.598528 2.477730 2.553860 2.714737 2.749874 2.707450 2.654452 2.929782 2.920438 2.800349 2.672253 2.743677 2.873672 2.888881 2.709000 2.971454 2.866583 2.852013 2.919891 2.720279 2.606265 2.788884 2.626931 2.696412 2.771577 2.865524 2.834238 2.863822 2.751769 2.996819 2.952682 3.099259 3.427169 4.709681 3.897214 5.227305 57.408478 57.404582 57.410268 57.407237 57.391160 57.400125 57.405726 57.399913 57.370327 57.395333 57.387148 80.070281 80.072305 105.855079 105.841181 6.833331931340D+02 PT4747.500S 2017-10-13T10:41:47.000+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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.418030 -0.205661 -0.175695 0.006378 -0.155875 -0.475689 -0.461973 -0.429344 0.408021 -0.429191 -0.323756 -0.485015 0.195297 -0.191609 -0.351426 0.217264 0.233829 0.243561 0.231600 0.225058 0.226646 0.266007 0.258656 0.213542 0.283940 0.245729 0.231809 0.240372 0.375555 0.00000 -9.94967 -9.94495 -9.93176 -9.93150 -9.92533 -9.91975 -9.91385 -9.91327 -9.90401 -9.90388 -1.02180 -0.94273 -0.86364 -0.85637 -0.74155 -0.72752 -0.70038 -0.65919 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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 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 N 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 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S 1.13237 0.85937 0.95421 0.88967 1.17855 1.08795 1.17663 0.42045 0.31930 0.39950 1.13254 0.85915 0.97760 0.85391 1.10792 1.19817 1.06805 0.40007 0.42363 0.21258 1.15913 0.83122 0.80406 0.72624 0.92740 0.92585 1.22984 0.11289 0.08043 0.39162 1.15981 0.83031 0.89370 0.74232 1.05105 0.85498 1.00318 0.20807 0.15721 0.10130 1.17438 0.81403 0.72901 0.64313 0.79813 0.87478 0.91646 -0.00624 0.05771 0.15475 1.17431 0.81416 0.72689 0.63905 0.88308 0.84902 0.92231 0.12845 0.11351 0.22982 1.17429 0.81424 0.72513 0.62787 0.84342 0.89156 0.92436 0.07223 0.15551 0.22671 1.17435 0.81428 0.73330 0.62336 0.88000 0.79908 0.94419 0.12313 0.04625 0.21458 1.17441 0.81392 0.75778 0.40269 0.88071 0.81306 0.89141 -0.09223 0.08305 -0.18325 1.17424 0.81423 0.73226 0.65801 0.93999 0.84212 0.88849 0.17946 0.08507 0.13952 1.17441 0.81398 0.75689 0.55551 0.91667 0.79286 0.89630 0.13753 0.14558 0.13597 1.17440 0.81406 0.75913 0.56079 0.85768 0.80186 0.92981 0.17838 0.21985 0.22878 1.17475 0.81391 0.81750 0.23377 0.73476 0.77299 0.89538 0.14899 0.11240 0.09368 1.17440 0.81413 0.75647 0.51340 0.88506 0.81530 0.91129 -0.02127 0.19216 0.15849 1.17444 0.81420 0.76834 0.50277 0.91804 0.81188 0.84803 0.18220 0.19411 0.12536 0.51530 0.27453 0.51414 0.25350 0.51313 0.24883 0.51401 0.25431 0.51494 0.26779 0.51584 0.25193 0.51538 0.28786 0.50554 0.22800 0.50619 0.24952 0.50715 0.18924 0.51723 0.23646 0.51379 0.25472 0.51649 0.24356 0.47284 0.14859 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.418000 -0.233609 -0.188671 -0.001931 -0.156139 -0.480607 -0.455333 -0.352522 0.458439 -0.453400 -0.325711 -0.524741 0.201853 -0.199449 -0.339370 0.210177 0.232365 0.238036 0.231682 0.217262 0.232234 0.196754 0.266459 0.244283 0.303617 0.246314 0.231489 0.239955 0.378565 0.00000 1.12376274e+00 3.68493072e-01 3.95491776e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.8563 0.9366 0.1005 3.0076 -95.3199 -80.0848 -89.6470 -2.0398 6.8191 6.2897 -6.9693 8.2657 -1.2964 -2.0398 6.8191 6.2897 73.3693 -20.4076 11.0226 19.2455 -17.9362 -34.1641 -4.3941 -0.2173 -16.2036 -3.0526 -2690.5490 -1355.2468 -497.9903 -136.3022 129.3927 -144.6664 -85.7628 82.8347 -128.2508 -575.6837 -535.9553 -309.8903 53.8889 -16.0833 -25.7908 0 -686.6211335 6.519E-9 2.422E-5 -5.1815251,6.1453743,-0.9638492,-1.5165679,5.0698328,4.6762736 C01 [X(C11H14N2O2)] 1.1237627 0.3684931 0.0395492 @ -0.000051362 0.000068566 -0.000051210 -0.000000801 0.000014644 -0.000008187 -0.000018358 0.000011620 0.000026926 -0.000001146 0.000010474 0.000010669 -0.000009131 -0.000081300 -0.000003441 0.000015288 0.000043947 -0.000017159 -0.000011632 -0.000027934 0.000003797 0.000000115 0.000010529 0.000012434 0.000037679 0.000018059 -0.000004058 -0.000047424 0.000062263 -0.000012557 -0.000004966 0.000005773 -0.000001785 -0.000010493 -0.000003659 0.000001601 0.000054244 -0.000122194 0.000020334 -0.000005306 0.000007810 0.000011973 0.000003275 -0.000003991 -0.000009551 -0.000000310 0.000004833 0.000001886 -0.000008200 -0.000012190 0.000012708 -0.000002948 -0.000006996 0.000011857 -0.000000667 0.000002686 0.000002564 0.000003776 0.000001963 -0.000005800 0.000013454 0.000009454 -0.000003206 0.000002630 -0.000007208 -0.000007452 0.000013168 0.000001739 0.000006881 0.000020280 -0.000004834 -0.000009339 -0.000004498 -0.000006936 0.000000921 0.000004885 0.000000062 0.000003379 -0.000002595 0.000003849 0.000001835 -0.000001204 0.000000093 0.000005632 0.000012249 -0.000001124 -0.000001650 192.1298999999999 AuxInfo=1/0/N:14,7,11,6,15,8,12,10,9,5,13,4,3,1,2/CRV:1.3,3.3,5.3,7.3,9.3,11.3,12.2,15.1/rA:29OO1NN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s5;s3;s9;s4s9;s1s2s10;s11;s4s14;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000186700 EM64L-G09RevD.01 13-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C11H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 192.1298999999999 0 1 AuxInfo=1/0/N:14,7,11,6,15,8,12,10,9,5,13,4,3,1,2/CRV:1.3,3.3,5.3,7.3,9.3,11.3,12.2,15.1/rA:29OO1NN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s5;s3;s9;s4s9;s1s2s10;s11;s4s14;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10374.inp" -scrdir="/scratch/" chk=000186700-Freq.chk nprocshared=4 mem=7GB #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 000186700 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 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000298 0.000065 0.055442 0.022269 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -9.799030e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 984.9048917423 178 416 178 55 55 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 29 29 29 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 0 192.1298999999999 AuxInfo=1/0/N:14,7,11,6,15,8,12,10,9,5,13,4,3,1,2/CRV:1.3,3.3,5.3,7.3,9.3,11.3,12.2,15.1/rA:29OO1NN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s5;s3;s9;s4s9;s1s2s10;s11;s4s14;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.324290 0.000000 3.687800 2.900809 0.000000 6.858109 6.177559 4.920685 0.000000 4.882017 4.088607 1.476567 3.841044 0.000000 6.027112 4.839194 2.355893 4.676593 1.557650 0.000000 5.849307 4.800924 2.392772 6.091480 2.436762 1.548893 0.000000 4.398531 3.441458 1.479702 6.186624 2.462553 2.437665 1.552649 0.000000 5.131651 4.214701 2.506731 2.460275 1.525661 2.572128 3.801792 3.733099 0.000000 2.408737 2.502492 1.441904 5.262117 2.543671 3.749163 3.714032 2.526523 3.157516 0.000000 4.889549 3.561004 2.948176 2.846266 2.569638 3.359234 4.461358 4.111086 1.418376 3.429462 0.000000 6.145484 5.505422 3.762374 1.366654 2.559265 3.483200 4.835395 4.983674 1.417184 4.241038 2.426064 0.000000 1.405025 1.247456 2.487590 5.987461 3.731345 4.756647 4.664295 3.250624 4.017261 1.535584 3.726273 5.197931 0.000000 5.752316 4.514460 4.334341 2.445954 3.851794 4.593892 5.815327 5.519965 2.438530 4.634019 1.411204 2.761164 4.757294 0.000000 6.664255 5.738230 5.117370 1.366215 4.308759 5.098132 6.473522 6.379483 2.784733 5.395540 2.434814 2.330776 5.776426 1.415384 0.000000 5.244212 4.896078 2.165371 3.999158 1.120001 2.187993 2.859304 3.042249 2.151878 2.875885 3.437213 2.639385 4.299811 4.575913 4.756886 0.000000 6.983683 5.904312 3.322427 4.677391 2.219754 1.103070 2.230420 3.415868 3.021904 4.634007 4.007614 3.513369 5.760620 5.070967 5.309061 2.428248 0.000000 6.233166 4.674511 2.777084 4.658898 2.183687 1.105102 2.198010 2.850426 2.668457 4.161920 3.013191 3.681234 4.870191 4.151222 4.817543 3.075254 1.789978 0.000000 6.599820 5.318301 3.310128 6.869555 3.411948 2.220393 1.103115 2.222264 4.633324 4.633415 5.119958 5.683685 5.380029 6.427316 7.159360 3.917736 2.744173 2.474396 0.000000 6.251025 5.562135 2.939060 6.489529 2.850353 2.188990 1.105683 2.194746 4.327316 4.063477 5.216137 5.160557 5.215845 6.555424 7.059235 2.836806 2.467904 3.092556 1.786224 0.000000 4.454350 3.053951 2.143721 6.662924 3.213584 3.018978 2.217613 1.108935 4.223349 3.040271 4.247926 5.580514 3.246757 5.601619 6.643167 3.991643 4.062553 3.041423 2.427519 3.066292 0.000000 4.287803 3.845221 2.150097 6.986691 3.225123 3.351755 2.215462 1.113092 4.572672 2.681386 5.031858 5.740355 3.420364 6.433722 7.253226 3.509932 4.201225 3.913675 2.821078 2.383795 1.790106 0.000000 2.713474 3.095901 2.098464 4.529668 2.613562 4.080015 4.383353 3.440568 2.804650 1.107276 3.177847 3.617412 2.129890 4.182285 4.735981 2.752701 4.817347 4.508260 5.376710 4.662599 4.017448 3.670973 0.000000 2.496388 3.248880 2.150953 6.126859 3.222823 4.325415 3.977568 2.782523 4.077754 1.115843 4.515016 5.035580 2.141139 5.715451 6.390253 3.252108 5.132987 4.910104 4.903933 4.071793 3.422043 2.472251 1.776907 0.000000 4.365607 2.659738 2.626631 3.942320 2.772531 3.390137 4.184742 3.585979 2.174519 3.121276 1.096429 3.421620 3.092070 2.196534 3.443945 3.791416 4.256727 2.927011 4.734235 5.064384 3.482456 4.515806 3.193086 4.222141 0.000000 6.642113 6.228492 4.103818 2.089957 2.776299 3.619737 4.887550 5.220185 2.187317 4.592114 3.431271 1.098328 5.768121 3.858874 3.306454 2.416128 3.396678 4.077332 5.783912 4.979889 5.978655 5.856056 3.965686 5.194206 4.343033 0.000000 5.980291 4.583766 5.016461 3.423533 4.751317 5.403351 6.528793 6.113859 3.441071 5.231293 2.186772 3.855316 5.042986 1.094880 2.180376 5.559107 5.959510 4.819377 7.044544 7.357345 6.016274 7.033375 4.862626 6.334153 2.553146 4.952493 0.000000 7.484579 6.591083 6.193310 2.091508 5.403677 6.153576 7.549853 7.456531 3.880407 6.403210 3.438244 3.306964 6.679950 2.191941 1.096211 5.820251 6.313240 5.818166 8.204122 8.142210 7.676922 8.333616 5.698049 7.395682 4.369714 4.174726 2.528733 0.000000 0.995527 2.404556 4.438919 7.445884 5.660411 6.729245 6.548401 5.057761 5.797302 3.282849 5.341627 6.843264 1.973204 6.082366 7.089682 6.124576 7.729330 6.809417 7.206756 7.038910 4.920562 4.989320 3.591045 3.450230 4.716020 7.432519 6.135266 7.834930 0.000000 C11H14N2O2 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 0 192.1298999999999 AuxInfo=1/0/N:14,7,11,6,15,8,12,10,9,5,13,4,3,1,2/CRV:1.3,3.3,5.3,7.3,9.3,11.3,12.2,15.1/rA:29OO1NN2CCCCC3CC3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s6;s3s7;s5;s3;s9;s4s9;s1s2s10;s11;s4s14;s5;s6;s6;s7;s7;s8;s8;s10;s10;s11;s12;s14;s15;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7595615 0.4582571 0.3310335 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= 7021 NPrTT= 35868 LenC2= 6545 LenP2D= 22217. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 178 RedAO= T EigKep= 1.51D-03 NBF= 178 NBsUse= 178 1.00D-06 EigRej= -1.00D+00 NBFU= 178 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= 176 176 176 176 176 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -686.364374408506 -686.326332959610 0.038041448896 -686.517252133925 -0.190919174315 -686.427008889333 0.090243244592 -686.596465169836 -0.169456280502 -686.620789015610 -0.024323845774 -686.621124332646 -0.000335317036 -686.621253487134 -0.000129154489 -686.621265278439 -0.000011791305 -686.621268168633 -0.000002890193 -686.621159773411 0.000108395221 -686.621159961156 -0.000000187745 -686.621159869351 0.000000091806 -686.621160059199 -0.000000189848 -686.621160068875 -0.000000009676 -686.621160069410 -0.000000000535 -686.621160069433 -0.000000000023 -686.621160069451 -0.000000000018 -686.621160069 18 6.833330799964e+02 -3.571137933160e+03 1.216278801352e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=129890018. IVT= 116092 IEndB= 116092 NGot= 939524096 MDV= 812501659 LenX= 812501659 LenY= 812469534 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 29. Will process 30 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111 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= 939523624 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=129782513. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 15931 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 90 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 87 vectors produced by pass 0 Test12= 7.52D-15 1.11D-09 XBig12= 2.04D+02 6.93D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 7.52D-15 1.11D-09 XBig12= 8.74D+01 2.53D+00. 87 vectors produced by pass 2 Test12= 7.52D-15 1.11D-09 XBig12= 4.37D-01 8.90D-02. 87 vectors produced by pass 3 Test12= 7.52D-15 1.11D-09 XBig12= 2.25D-04 2.11D-03. 57 vectors produced by pass 4 Test12= 7.52D-15 1.11D-09 XBig12= 4.75D-08 2.42D-05. 6 vectors produced by pass 5 Test12= 7.52D-15 1.11D-09 XBig12= 3.30D-12 2.00D-07. 3 vectors produced by pass 6 Test12= 7.52D-15 1.11D-09 XBig12= 7.65D-16 2.86D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 414 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 130.70 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 149.660 -11.982 131.454 -3.341 -12.624 110.982 246.236 -22.236 210.482 -14.216 -39.684 234.347 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1619.200S 2017-10-13T10:48:37.000+02:00 -18.81614 -18.77426 -13.99548 -13.99489 -10.04095 -9.94967 -9.94495 -9.93176 -9.93150 -9.92533 -9.91975 -9.91385 -9.91327 -9.90401 -9.90389 -1.02181 -0.94273 -0.86364 -0.85637 -0.74155 -0.72752 -0.70038 -0.65919 -0.65418 -0.57686 -0.56721 -0.56026 -0.53452 -0.50654 -0.46833 -0.46080 -0.44887 -0.44446 -0.42833 -0.42159 -0.41124 -0.40100 -0.37872 -0.37513 -0.35924 -0.35746 -0.34994 -0.34464 -0.34051 -0.32946 -0.32661 -0.31055 -0.30677 -0.29186 -0.28254 -0.25232 -0.24059 -0.23205 -0.19764 -0.16621 -0.06054 -0.05507 -0.04634 0.03126 0.07008 0.07393 0.08006 0.09229 0.10241 0.11340 0.11758 0.12412 0.13022 0.13440 0.14133 0.14374 0.14949 0.15412 0.15882 0.16704 0.17607 0.18378 0.19104 0.19630 0.21004 0.21902 0.22646 0.23696 0.23819 0.25023 0.26208 0.26672 0.27259 0.28503 0.28857 0.29331 0.32028 0.32407 0.33297 0.33931 0.34059 0.35294 0.36092 0.36799 0.37386 0.38369 0.39014 0.40209 0.40849 0.41377 0.42292 0.42777 0.44189 0.45673 0.46521 0.47381 0.48234 0.49638 0.51672 0.53166 0.54922 0.55465 0.56986 0.57886 0.60969 0.62058 0.63803 0.63906 0.64727 0.67558 0.67973 0.70064 0.73183 0.75554 0.79020 0.80668 0.84043 0.85904 0.88353 0.88978 0.89427 0.91446 0.92302 0.93547 0.94999 0.95905 0.99688 1.01366 1.02727 1.03941 1.04562 1.07709 1.09736 1.12307 1.13294 1.14394 1.18775 1.19623 1.22137 1.26297 1.29617 1.35950 1.38850 1.44221 1.50918 1.56753 1.58172 1.71042 22.33632 22.38025 22.49023 22.52804 22.57435 22.58999 22.61277 22.63948 22.66824 22.67725 22.73598 31.51495 31.55218 41.44247 41.53373 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 O O N N C C C C C C C C C C C H H H H H H H H H H H H H H -0.417975 -0.233579 -0.188663 -0.001954 -0.156016 -0.480608 -0.455363 -0.352661 0.458407 -0.453302 -0.325709 -0.524749 0.201747 -0.199522 -0.339335 0.210142 0.232351 0.238053 0.231703 0.217285 0.232266 0.196807 0.266432 0.244299 0.303565 0.246318 0.231536 0.239961 0.378566 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 O O N N C C C C C C C C C C C -0.039410 -0.233579 -0.188663 -0.001954 0.054125 -0.010204 -0.006376 0.076412 0.458407 0.057429 -0.022144 -0.278431 0.201747 0.032014 -0.099375 0.00000 -1.14482070e+00 2.98895669e-01 -1.72961627e-02 1.49659632e+02 -1.19818983e+01 1.31453699e+02 -3.34138950e+00 -1.26237921e+01 1.10982055e+02 -10.9657 -7.5808 -1.5442 0.0007 0.0008 0.0009 29.6667 39.5997 50.8854 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 29.6338 39.4240 50.8720 57.2124 82.8064 105.9891 148.8506 215.6179 236.8569 272.6045 290.2490 349.7572 384.1117 404.6705 481.8060 526.8064 556.0479 574.0281 604.4428 635.7662 643.0771 667.6677 728.6428 777.4144 818.9267 829.1395 853.1184 870.0268 901.1027 918.7993 926.3646 935.8839 954.3743 983.4899 1003.5814 1009.3044 1027.1394 1033.4980 1047.1121 1101.8682 1113.1419 1131.5511 1163.7067 1185.4124 1194.9312 1216.6913 1225.7473 1248.6004 1262.6467 1273.7381 1283.3209 1293.4962 1310.0720 1317.3129 1318.8560 1349.5514 1362.9981 1370.1122 1416.7138 1426.4328 1456.6536 1463.5156 1477.1342 1508.8802 1558.0669 1582.8862 1672.7883 2841.5442 2895.1058 2924.4618 2976.8960 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