Gaussian 09 GINC-KIMIK2028 CBGUSER 000000637 EM64L-G09RevD.01 13-Apr-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 214.11399999999992 0 1 AuxInfo=1/0/N:15,13,9,12,8,10,16,11,14,7,6,5,3,2,4,1/CRV:1.3,2.3,7.3,9.3,11.2,15.1/rA:29OOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s1s8;s1s5s9;s3s10;s5;s4s5s6;s13;s6s7s15;s8;s9;s9;s11;s10;s12;s12;s2;s13;s3;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-32698.inp" -scrdir="/scratch/" chk=000000637.chk nprocshared=4 mem=7GB #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 000000637 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 15 15 10 11 8 24 12 26 14 11 13 14 14 16 16 28 29 9 10 17 11 18 19 12 21 20 22 23 15 25 16 27 1.4374 1.4366 1.4121 0.9722 1.4167 0.9726 1.2323 1.4337 1.3852 1.4165 1.3844 1.3072 1.3757 1.0143 1.0146 1.51 1.5203 1.0966 1.5178 1.0946 1.0978 1.5184 1.0975 1.0963 1.0949 1.0936 1.3316 1.0835 1.4861 1.0817 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 8 12 11 11 13 14 16 16 28 2 2 2 9 9 10 8 8 8 11 11 18 1 1 1 8 8 12 1 1 1 5 5 9 3 3 3 10 10 22 5 5 15 4 4 5 13 13 16 6 6 7 1 2 3 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 24 26 13 14 14 16 28 29 29 9 10 17 10 17 17 11 18 19 18 19 19 8 12 21 12 21 21 5 9 20 9 20 20 10 22 23 22 23 23 15 25 25 5 6 6 16 27 27 7 15 15 108.4084 107.5746 107.5912 118.6031 121.9316 119.4652 121.0879 120.8731 122.02 117.1069 111.4271 112.4277 109.4588 101.3161 110.06 111.9482 101.7906 113.1526 110.3769 112.7753 112.2891 106.564 105.8706 109.6042 107.2346 113.4389 111.2502 109.2105 109.4536 107.0373 107.1569 113.0242 109.8357 110.1285 108.6575 107.7246 108.4845 111.5496 111.4408 108.8671 122.6697 118.2228 119.0945 121.0233 120.2029 118.7738 116.3536 123.1567 120.4866 120.1588 121.6498 118.1914 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 11 11 10 10 10 24 24 24 26 26 26 13 13 13 14 14 14 11 11 14 14 11 11 13 13 16 16 14 14 28 28 29 29 2 2 2 10 10 10 17 17 17 2 2 2 9 9 9 17 17 17 8 8 8 18 18 18 19 19 19 1 1 1 8 8 8 21 21 21 5 5 25 25 13 13 27 27 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 15 10 10 10 11 11 11 8 8 8 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 16 8 12 21 5 9 20 9 10 17 10 22 23 1 9 20 1 9 20 15 25 15 25 4 6 4 6 4 5 7 15 6 15 6 15 11 18 19 11 18 19 11 18 19 1 12 21 1 12 21 1 12 21 1 5 20 1 5 20 1 5 20 3 22 23 3 22 23 3 22 23 16 27 16 27 6 7 6 7 17.7225 140.4226 -101.1402 130.0541 7.2289 -110.8893 -175.0676 -62.1122 62.9645 -58.3619 62.6301 -179.6725 -32.9055 86.2863 -150.2922 147.0454 -93.7628 29.6588 179.961 -1.3632 0.0089 178.6846 -0.0518 179.9851 179.8987 -0.0644 -179.9112 0.0522 179.9932 0.0128 -0.0245 179.9566 -179.9529 0.0281 157.9195 -80.7909 38.5228 38.1506 159.4402 -81.2461 -80.4609 40.8287 160.1424 -154.3581 85.4135 -38.1867 -35.3038 -155.5321 80.8676 81.94 -38.2883 -161.8886 -29.0697 -149.6477 87.0925 -150.6209 88.801 -34.4588 88.9637 -31.6143 -154.8741 61.4424 -57.166 -179.0779 179.5297 60.9213 -60.9906 -55.762 -174.3704 63.7177 0.0535 179.4143 -178.6112 0.7496 -0.0664 179.9529 -179.4454 0.5739 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 170 174 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= 7503 NPrTT= 38601 LenC2= 6792 LenP2D= 22791. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.74D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 170 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00119 0.00221 0.00477 0.00632 0.00942 0.01370 0.01437 0.01575 0.01777 0.01985 0.02012 0.02019 0.02280 0.02502 0.02762 0.03092 0.03626 0.04037 0.04905 0.05232 0.05411 0.05752 0.05847 0.05936 0.06018 0.06314 0.06888 0.07020 0.08067 0.08371 0.08771 0.11657 0.11947 0.13841 0.15203 0.15461 0.16007 0.16008 0.16121 0.16277 0.16459 0.16846 0.19474 0.20092 0.21609 0.22097 0.22659 0.23896 0.24865 0.25424 0.26275 0.27696 0.30040 0.30425 0.30702 0.32254 0.33929 0.34006 0.34040 0.34143 0.34277 0.34421 0.34641 0.35418 0.35690 0.35929 0.37444 0.39953 0.40428 0.43256 0.43853 0.45211 0.45285 0.45961 0.48122 0.50078 0.52910 0.53579 0.58112 0.62180 0.89042 RFO step: Lambda=-2.65699470D-07. 1 2 3 0.00212898 0.00000363 0.00000000 0.00000295 0.00000038 0.00000038 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 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 2.83010 2.79344 2.76492 1.87059 2.76363 1.87543 2.39252 2.80564 2.59760 2.77166 2.61492 2.55544 2.60127 1.92543 1.91993 2.90665 2.93544 2.10098 2.91680 2.07745 2.08783 2.89198 2.09391 2.08476 2.10099 2.08781 2.61277 2.06487 2.73600 2.06261 1.91013 1.91918 1.86890 2.13416 2.02268 2.12597 2.10766 2.05399 2.13018 2.09901 1.89353 1.97313 1.93951 1.80039 1.93477 1.91795 1.81292 1.98543 1.88774 1.94958 1.92774 1.89858 1.84246 1.85655 1.89335 2.02049 1.91024 1.93413 1.90094 1.85364 1.91794 1.98643 1.85377 1.95098 1.94442 1.94063 1.83859 1.90646 1.92883 1.90392 2.10634 2.02466 2.15176 2.05484 2.19192 2.03641 2.03796 2.10764 2.13734 2.03177 2.15107 2.10033 0.20225 2.35798 -1.84376 2.32301 0.17693 -1.93616 2.92111 -1.37637 0.78979 -0.96248 1.16862 -3.05442 -0.41985 1.64444 -2.48468 2.75065 -1.46824 0.68582 -3.12929 0.04286 -0.01830 -3.12934 0.02254 -3.12448 -3.09029 0.04588 3.09405 -0.04164 -3.13453 0.01197 -0.00033 3.13651 -3.13926 -0.00242 2.69472 -1.46511 0.64618 0.59782 2.72118 -1.45071 -1.45426 0.66910 2.78039 -2.53886 1.69626 -0.50429 -0.49746 -2.54553 1.53711 1.56641 -0.48166 -2.68221 -0.48754 -2.57879 1.60418 -2.63463 1.55731 -0.54291 1.53298 -0.55827 -2.65849 1.01973 -1.13099 3.05745 3.05993 0.90921 -1.18554 -1.03488 3.09758 1.00283 -0.01279 -3.13111 3.09595 -0.02237 0.01699 -3.11952 3.13487 -0.00163 -0.00006 -0.00010 0.00007 0.00003 -0.00003 0.00004 -0.00004 -0.00008 0.00000 0.00017 -0.00003 -0.00015 0.00000 0.00000 0.00001 0.00002 0.00001 0.00001 0.00010 0.00000 0.00000 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 0.00002 0.00003 0.00001 0.00004 0.00000 0.00003 0.00002 0.00000 -0.00002 0.00007 0.00003 -0.00001 -0.00002 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00003 0.00002 0.00000 0.00000 0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00003 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00004 -0.00005 0.00000 0.00000 0.00000 0.00004 0.00002 -0.00005 0.00001 0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00001 0.00002 0.00002 0.00004 0.00002 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00012 -0.00024 0.00008 0.00002 -0.00019 -0.00001 -0.00024 -0.00040 -0.00018 0.00089 -0.00032 -0.00013 -0.00012 0.00001 0.00002 0.00005 -0.00031 -0.00001 0.00015 0.00005 0.00000 0.00016 0.00006 0.00003 0.00002 0.00000 0.00002 0.00003 0.00006 0.00000 0.00013 -0.00010 -0.00010 0.00021 0.00004 -0.00024 0.00036 0.00018 0.00003 -0.00022 -0.00035 0.00021 -0.00019 0.00012 0.00004 0.00019 0.00020 -0.00014 0.00006 -0.00006 0.00030 -0.00032 -0.00009 -0.00028 0.00002 0.00034 0.00011 -0.00013 0.00029 0.00012 -0.00011 0.00003 -0.00001 -0.00031 -0.00012 0.00007 0.00005 0.00005 0.00000 -0.00006 0.00022 0.00034 -0.00055 -0.00018 0.00036 -0.00018 -0.00001 0.00008 -0.00007 0.00009 -0.00013 0.00005 0.00136 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-0.00116 -0.00133 -0.00111 -0.00129 -0.00146 -0.00141 -0.00159 -0.00176 0.00014 0.00042 0.00030 -0.00003 0.00024 0.00013 0.00020 0.00047 0.00036 0.00184 0.00173 0.00177 0.00188 0.00176 0.00181 0.00205 0.00194 0.00198 -0.00162 -0.00165 -0.00132 -0.00173 -0.00176 -0.00143 -0.00152 -0.00155 -0.00122 0.00010 0.00001 0.00047 0.00037 -0.00013 -0.00047 -0.00004 -0.00038 2.83003 2.79294 2.76512 1.87065 2.76346 1.87549 2.39234 2.80533 2.59745 2.77258 2.61459 2.55520 2.60122 1.92544 1.91995 2.90674 2.93524 2.10098 2.91719 2.07746 2.08781 2.89214 2.09398 2.08483 2.10103 2.08786 2.61284 2.06491 2.73607 2.06261 1.91037 1.91909 1.86912 2.13444 2.02256 2.12583 2.10805 2.05425 2.13013 2.09881 1.89324 1.97329 1.93928 1.80054 1.93483 1.91811 1.81311 1.98542 1.88774 1.94934 1.92796 1.89845 1.84245 1.85625 1.89345 2.02066 1.91033 1.93406 1.90098 1.85382 1.91792 1.98632 1.85396 1.95069 1.94438 1.94072 1.83894 1.90638 1.92865 1.90378 2.10646 2.02480 2.15150 2.05469 2.19231 2.03617 2.03794 2.10768 2.13732 2.03194 2.15100 2.10024 0.20345 2.35922 -1.84271 2.32114 0.17505 -1.93780 2.92638 -1.37101 0.79531 -0.96035 1.17068 -3.05228 -0.41734 1.64715 -2.48227 2.75247 -1.46623 0.68754 -3.12966 0.04216 -0.01793 -3.12930 0.02250 -3.12459 -3.09103 0.04507 3.09473 -0.04088 -3.13452 0.01165 -0.00058 3.13658 -3.13918 -0.00203 2.69374 -1.46627 0.64485 0.59671 2.71989 -1.45217 -1.45567 0.66751 2.77863 -2.53871 1.69667 -0.50399 -0.49749 -2.54529 1.53724 1.56661 -0.48119 -2.68185 -0.48570 -2.57706 1.60595 -2.63275 1.55907 -0.54110 1.53503 -0.55634 -2.65651 1.01812 -1.13264 3.05613 3.05821 0.90745 -1.18696 -1.03641 3.09603 1.00161 -0.01268 -3.13110 3.09642 -0.02200 0.01685 -3.11999 3.13484 -0.00200 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000170 0.000028 0.008408 0.002129 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -5.486622e-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 2 3 3 4 5 5 5 6 6 7 7 7 8 8 8 9 9 9 10 10 11 12 12 13 13 15 15 10 11 8 24 12 26 14 11 13 14 14 16 16 28 29 9 10 17 11 18 19 12 21 20 22 23 15 25 16 27 1.4976 1.4782 1.4631 0.9899 1.4625 0.9924 1.2661 1.4847 1.3746 1.4667 1.3838 1.3523 1.3765 1.0189 1.016 1.5381 1.5534 1.1118 1.5435 1.0993 1.1048 1.5304 1.1081 1.1032 1.1118 1.1048 1.3826 1.0927 1.4478 1.0915 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-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 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 10 8 12 11 11 13 14 16 16 28 2 2 2 9 9 10 8 8 8 11 11 18 1 1 1 8 8 12 1 1 1 5 5 9 3 3 3 10 10 22 5 5 15 4 4 5 13 13 16 6 6 7 1 2 3 5 5 5 6 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 11 24 26 13 14 14 16 28 29 29 9 10 17 10 17 17 11 18 19 18 19 19 8 12 21 12 21 21 5 9 20 9 20 20 10 22 23 22 23 23 15 25 25 5 6 6 16 27 27 7 15 15 109.4426 109.9611 107.0802 122.2783 115.8913 121.809 120.7599 117.685 122.0504 120.2644 108.4912 113.0519 111.1257 103.1546 110.854 109.8905 103.8727 113.757 108.1593 111.7026 110.4511 108.7806 105.565 106.3723 108.4809 115.7654 109.4485 110.8177 108.9156 106.2056 109.8901 113.8139 106.2132 111.7827 111.4072 111.19 105.3434 109.232 110.5137 109.0867 120.6841 116.0047 123.2865 117.7337 125.5876 116.6779 116.7664 120.7586 122.4608 116.412 123.2474 120.34 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001 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 11 11 11 10 10 10 24 24 24 26 26 26 13 13 13 14 14 14 11 11 14 14 11 11 13 13 16 16 14 14 28 28 29 29 2 2 2 10 10 10 17 17 17 2 2 2 9 9 9 17 17 17 8 8 8 18 18 18 19 19 19 1 1 1 8 8 8 21 21 21 5 5 25 25 13 13 27 1 1 1 1 1 1 2 2 2 3 3 3 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 13 13 13 13 15 15 15 10 10 10 11 11 11 8 8 8 12 12 12 11 11 11 11 11 11 13 13 13 13 14 14 14 14 14 14 16 16 16 16 16 16 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 15 15 15 15 16 16 16 8 12 21 5 9 20 9 10 17 10 22 23 1 9 20 1 9 20 15 25 15 25 4 6 4 6 4 5 7 15 6 15 6 15 11 18 19 11 18 19 11 18 19 1 12 21 1 12 21 1 12 21 1 5 20 1 5 20 1 5 20 3 22 23 3 22 23 3 22 23 16 27 16 27 6 7 6 11.5882 135.1022 -105.6394 133.0988 10.1376 -110.934 167.3672 -78.8604 45.2516 -55.1458 66.9572 -175.0056 -24.0558 94.2197 -142.3616 157.6006 -84.1239 39.2948 -179.2952 2.4556 -1.0488 -179.298 1.2915 -179.0194 -177.0605 2.6285 177.2757 -2.3858 -179.5952 0.6858 -0.019 179.7087 -179.8661 -0.1384 154.3962 -83.9444 37.0235 34.2528 155.9122 -83.1198 -83.3227 38.3367 159.3047 -145.4658 97.1885 -28.8936 -28.5022 -145.8479 88.07 89.7487 -27.597 -153.6791 -27.9342 -147.7539 91.9125 -150.9529 89.2273 -31.1063 87.8331 -31.9867 -152.3203 58.4265 -64.8009 175.1791 175.3212 52.0938 -67.9263 -59.2944 177.4783 57.4582 -0.7327 -179.3992 177.3849 -1.2816 0.9732 -178.7352 179.6151 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 214.11399999999992 AuxInfo=1/0/N:15,13,9,12,8,10,16,11,14,7,6,5,3,2,4,1/CRV:1.3,2.3,7.3,9.3,11.2,15.1/rA:29OOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s1s8;s1s5s9;s3s10;s5;s4s5s6;s13;s6s7s15;s8;s9;s9;s11;s10;s12;s12;s2;s13;s3;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.589189 0.000000 2.814051 4.437938 0.000000 4.094478 5.943688 6.866563 0.000000 2.343376 4.675688 5.077082 2.307473 0.000000 4.691947 6.867688 7.334788 2.269736 2.410629 0.000000 6.166319 8.361751 8.438235 4.595358 4.119362 2.325628 0.000000 2.360616 1.412127 3.758814 4.832921 3.604252 5.900514 7.562279 0.000000 2.375943 2.415011 4.682671 3.546279 2.462001 4.552030 6.302040 1.510033 0.000000 1.437410 2.437904 2.385109 5.142816 3.415882 5.822222 7.221494 1.520259 2.343565 0.000000 1.436600 3.607222 4.212048 2.814555 1.433749 3.738843 5.552897 2.349555 1.517758 2.331129 0.000000 2.415799 3.231883 1.416707 6.290081 4.709543 7.095257 8.484547 2.540260 3.707670 1.518352 3.559748 0.000000 2.679572 5.028590 4.957187 3.547690 1.385172 2.764296 3.636586 4.161262 3.232483 3.605343 2.424022 4.885908 0.000000 3.618856 5.750624 6.383770 1.232303 1.416527 1.384428 3.605949 4.685456 3.365452 4.730611 2.492097 5.978142 2.419831 0.000000 3.975968 6.235622 6.089255 4.035225 2.383929 2.440494 2.456177 5.454525 4.425389 4.909101 3.667289 6.157518 1.331589 2.802994 0.000000 4.842289 7.083745 7.240893 3.457009 2.743988 1.307228 1.375741 6.221200 4.971147 5.912409 4.177684 7.190644 2.395505 2.344021 1.486085 0.000000 2.819442 2.056323 4.022468 4.966231 4.150514 6.380176 8.232689 1.096632 2.149139 2.181755 2.754099 2.678162 4.925042 5.063953 6.231761 6.865525 0.000000 3.301854 2.889773 5.632488 3.320449 2.994227 4.694665 6.632257 2.185894 1.094606 3.325133 2.188156 4.552206 3.991649 3.477271 5.063893 5.336332 2.423129 0.000000 2.900746 2.543531 5.075793 3.956389 2.591268 4.469579 5.920921 2.154033 1.097825 2.759178 2.184662 4.239678 2.975935 3.524476 4.025031 4.675171 3.043053 1.757427 0.000000 2.048150 4.172066 4.617170 2.491599 2.079487 3.976907 6.026215 2.818862 2.156549 2.979544 1.096314 3.900417 3.288847 2.623339 4.421114 4.670628 2.794955 2.396180 3.054078 0.000000 2.050743 2.585941 2.598444 5.642184 3.637777 5.942365 7.034800 2.173761 2.767905 1.097527 2.901852 2.146300 3.433402 5.029483 4.626925 5.809585 3.078635 3.829460 2.744700 3.775025 0.000000 2.673713 3.721812 2.037251 6.155528 4.915213 7.239301 8.825428 2.824664 3.941052 2.173824 3.651580 1.094918 5.336976 6.033714 6.625919 7.500248 2.536108 4.609285 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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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 1.13227 0.85941 0.93507 0.92086 1.04979 1.14589 1.25831 0.24991 0.34011 0.39581 1.13228 0.85948 0.94531 0.90012 1.03675 1.31682 1.11614 0.22711 0.49416 0.36719 1.13226 0.85957 0.94248 0.88848 1.15844 1.04443 1.27161 0.35874 0.31213 0.45491 1.13245 0.85925 0.97026 0.83857 1.31516 1.04850 1.04313 0.42937 0.26456 0.33153 1.15913 0.83102 0.82969 0.67463 0.98154 1.03699 1.10461 0.08575 0.16661 0.30053 1.15958 0.83047 0.87805 0.68951 1.04643 0.99312 0.95466 0.18055 0.07374 0.20232 1.15907 0.83132 0.82086 0.73862 0.96794 1.05060 1.13512 0.20018 0.28481 0.43381 1.17431 0.81407 0.74266 0.53293 0.88880 0.90473 0.80887 0.11887 0.09269 0.08697 1.17418 0.81412 0.72870 0.61434 0.86677 0.94066 0.90811 0.05637 0.24617 0.15552 1.17436 0.81395 0.74842 0.52480 0.78860 0.92574 0.87649 0.01786 0.09325 0.14199 1.17436 0.81405 0.75258 0.53263 0.77444 0.80219 0.99424 0.00541 0.03723 0.18930 1.17431 0.81417 0.74547 0.59423 0.93100 0.74808 0.95071 0.14087 0.05711 0.19622 1.17435 0.81413 0.77009 0.38979 1.00202 0.82600 0.79065 0.04436 0.07185 0.14454 1.17438 0.81432 0.79090 0.18249 0.86240 0.85910 0.82291 0.23899 0.09628 0.14279 1.17422 0.81420 0.74076 0.52022 0.90208 0.90436 0.87129 0.01626 0.19589 0.24013 1.17445 0.81421 0.78216 0.28029 0.86965 0.86828 0.80392 0.04886 0.07675 0.13421 0.52257 0.23705 0.51230 0.20602 0.51126 0.23027 0.51652 0.19476 0.51763 0.23159 0.51889 0.27343 0.52045 0.27852 0.49908 0.15987 0.51519 0.21086 0.49183 0.14824 0.51592 0.25102 0.48877 0.17625 0.49545 0.18798 0.8814 -3.4820 -2.9270 4.6334 -75.7580 -102.8184 -97.9826 25.6210 12.7418 2.1854 16.4283 -10.6321 -5.7963 25.6210 12.7418 2.1854 -88.7153 -8.4645 12.6988 -35.4896 -19.3297 -47.6927 -3.9538 -19.9344 -13.4668 10.6323 -3186.7826 -952.2815 -469.8784 439.5019 58.4018 114.4627 -0.6555 21.1998 -0.9519 -959.7142 -780.2777 -234.3086 81.6716 66.1236 3.0662 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 0 214.11399999999992 AuxInfo=1/0/N:15,13,9,12,8,10,16,11,14,7,6,5,3,2,4,1/CRV:1.3,2.3,7.3,9.3,11.2,15.1/rA:29OOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s1s8;s1s5s9;s3s10;s5;s4s5s6;s13;s6s7s15;s8;s9;s9;s11;s10;s12;s12;s2;s13;s3;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.672261 0.000000 2.837512 4.710112 0.000000 4.115401 5.682342 6.877250 0.000000 2.410885 4.747953 5.187354 2.341462 0.000000 4.805096 6.841244 7.520715 2.357280 2.426609 0.000000 6.296944 8.435486 8.720448 4.676034 4.114622 2.319387 0.000000 2.429876 1.463133 3.887392 4.646770 3.716799 5.945826 7.692804 0.000000 2.416840 2.436008 4.796677 3.272330 2.537172 4.531063 6.371609 1.538133 0.000000 1.497625 2.516661 2.472765 5.107477 3.566420 5.985624 7.464873 1.553366 2.422045 0.000000 1.478227 3.680854 4.266200 2.712866 1.484682 3.755325 5.596193 2.426256 1.543505 2.429369 0.000000 2.424251 3.459613 1.462450 6.202128 4.796035 7.205417 8.688125 2.611833 3.762621 1.530369 3.586103 0.000000 2.759907 5.214759 5.150269 3.600789 1.374588 2.813873 3.676616 4.367936 3.415106 3.845446 2.504697 5.063032 0.000000 3.727067 5.698689 6.526176 1.266068 1.466701 1.383756 3.606511 4.700342 3.302573 4.857838 2.501448 6.050743 2.483153 0.000000 4.124490 6.440823 6.390173 4.115727 2.396003 2.464084 2.450408 5.690152 4.614257 5.212413 3.772072 6.416658 1.382619 2.853892 0.000000 4.953099 7.143214 7.467274 3.564940 2.738394 1.352282 1.376534 6.339266 5.037651 6.123615 4.220828 7.355007 2.410579 2.378549 1.447831 0.000000 2.933652 2.132937 4.082546 4.836039 4.314780 6.465389 8.383260 1.111793 2.195331 2.196401 2.875974 2.679973 5.150107 5.131326 6.483698 7.015554 0.000000 3.342915 2.936249 5.715600 2.939673 3.057893 4.609293 6.641100 2.221894 1.099341 3.395475 2.201340 4.584302 4.151013 3.351345 5.214306 5.359211 2.470031 0.000000 2.908755 2.491503 5.230656 3.676267 2.631962 4.438296 6.006736 2.155402 1.104830 2.830055 2.189692 4.322557 3.170545 3.437443 4.231731 4.742948 3.067994 1.791998 0.000000 2.124117 4.331001 4.642196 2.371231 2.082308 3.906138 5.954580 2.961694 2.205280 3.106389 1.103210 3.935543 3.287441 2.572949 4.423592 4.618895 3.008817 2.422347 3.077326 0.000000 2.126665 2.582088 2.743701 5.677532 3.857894 6.209268 7.413517 2.187900 2.897092 1.108050 3.052397 2.185203 3.787553 5.237840 5.060805 6.137121 3.071712 3.953793 2.881183 3.935730 0.000000 2.694205 3.866676 2.133140 5.980402 4.942172 7.263103 8.939769 2.805135 3.876715 2.167722 3.604865 1.111796 5.453957 6.025102 6.814054 7.587755 2.444886 4.496847 4.665313 3.633791 3.097241 0.000000 3.401866 3.348691 2.052915 7.073703 5.698402 8.121147 9.581100 2.943156 4.332023 2.178915 4.468502 1.104822 5.923459 6.957114 7.269668 8.251568 2.975674 5.109358 4.792177 4.868440 2.516484 1.805561 0.000000 4.210044 0.989876 4.673606 6.516663 5.595861 7.762224 9.367844 2.027183 3.298675 2.863479 4.423108 3.380214 6.043653 6.583593 7.308060 8.061954 2.330318 3.743281 3.467589 4.977091 2.955126 3.768945 2.974839 0.000000 2.335430 4.835239 4.307694 4.438512 2.097742 3.903812 4.616597 4.059168 3.473756 3.227268 2.661024 4.363036 1.092682 3.444667 2.182631 3.435731 4.909900 4.408008 3.215995 3.572895 2.985945 4.924004 5.165010 5.568315 0.000000 2.391915 5.060623 0.992434 6.309314 4.588250 6.819951 7.975040 4.040168 4.653905 2.594763 3.825878 1.994056 4.524922 5.891870 5.712431 6.748687 4.269011 5.567050 5.110586 4.143755 2.953392 2.419135 2.869878 5.193638 3.755501 0.000000 4.761904 7.033890 6.689486 5.207147 3.387670 3.451241 2.742022 6.389722 5.450587 5.750105 4.658183 6.892123 2.155587 3.945196 1.091484 2.232466 7.251173 6.141561 4.966986 5.378872 5.426647 7.408318 7.692647 7.864340 2.540723 6.031658 0.000000 6.957488 9.011148 9.483292 4.730505 4.664198 2.470832 1.018896 8.246481 6.847351 8.148084 6.107434 9.374895 4.467311 3.853488 3.360521 2.058220 8.863636 6.967412 6.542446 6.332061 8.180069 9.539211 10.285382 9.958547 5.472512 8.724602 3.753224 0.000000 6.750056 8.914234 8.987539 5.599588 4.743617 3.260456 1.015983 8.235407 6.996070 7.877333 6.222029 9.078784 4.038141 4.463905 2.675371 2.100328 8.995788 7.371222 6.545334 6.676924 7.706743 9.424180 9.944755 9.830833 4.827335 8.248060 2.542025 1.764601 0.000000 1.0011173 0.2724026 0.2437524 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= 182 182 182 182 182 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 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= 7503 NPrTT= 38601 LenC2= 6756 LenP2D= 22527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.94D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 182 182 182 182 182 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -814.530400031490 -814.380553007556 0.149847023934 -814.761675312989 -0.381122305434 -814.785610442036 -0.023935129047 -814.866414833846 -0.080804391810 -814.875124682643 -0.008709848797 -814.876150384897 -0.001025702255 -814.876308743963 -0.000158359065 -814.876321094578 -0.000012350615 -814.876297724555 0.000023370023 -814.876297293605 0.000000430950 -814.876298052713 -0.000000759108 -814.876298092982 -0.000000040269 -814.876298107362 -0.000000014380 -814.876298108424 -0.000000001062 -814.876298108525 -0.000000000101 -814.876298108512 0.000000000013 -814.876298109 17 8.124792202607e+02 -4.210651241319e+03 1.431565416125e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 3.46771967e-01 -1.36992006e+00 -1.15156860e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 8 8 8 8 7 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.001468214 -0.021584070 0.018587495 0.001493339 0.009905684 -0.027904413 0.015809072 -0.032758776 -0.005181919 0.018600123 0.040627811 0.025399092 -0.014325671 -0.027274698 -0.011142665 -0.008213615 0.012457511 0.008027960 -0.003529687 -0.002866004 -0.002025154 -0.007899072 0.002514113 0.003776730 -0.001238593 0.016495202 -0.008474933 0.023546642 -0.000537365 -0.003319826 -0.002569340 0.023713637 0.014447737 -0.007853771 0.008041364 0.003208019 0.033657251 0.006551359 -0.000874298 -0.017677362 -0.007437544 -0.002614956 -0.056628719 0.000449216 -0.001774860 0.008139341 -0.035129739 -0.021791309 0.002834726 0.000762242 0.012257512 -0.001873792 0.003553767 0.002909671 -0.000087303 -0.004831897 -0.003742254 -0.008501397 0.004434772 0.004069123 0.004192852 -0.001147612 -0.010543471 0.001070375 0.014345409 0.005754317 0.005563684 -0.001646194 -0.005184379 0.017359098 -0.002232174 -0.004161796 0.008695213 0.000166749 0.002958846 -0.013591924 -0.004345945 0.008327413 0.001691646 -0.005989798 -0.003591131 -0.000021072 0.005712592 0.003713022 0.002826172 -0.001949611 -0.001109572 0.056628719 0.014005903 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -814.901429880483 -814.901518689038 -0.000088808555 -814.901516194412 0.000002494626 -814.901519898738 -0.000003704326 -814.901520028053 -0.000000129314 -814.901520098920 -0.000000070867 -814.901520102872 -0.000000003952 -814.901520103283 -0.000000000411 -814.901520103344 -0.000000000062 -814.901520103351 -0.000000000006 -814.901520103 10 8.112739916045e+02 -4.168618242676e+03 1.411527916783e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=154626272. IVT= 124628 IEndB= 124628 NGot= 939524096 MDV= 788167333 LenX= 788167333 LenY= 788132296 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= 17391 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.793775 -18.785220 -18.764648 -18.723570 -14.061114 -14.030162 -13.986293 -10.016035 -10.005947 -10.001299 -9.980665 -9.969773 -9.968647 -9.959339 -9.921701 -9.916350 -0.979350 -0.955910 -0.949700 -0.931825 -0.893037 -0.872032 -0.808380 -0.735952 -0.727526 -0.699273 -0.636296 -0.604679 -0.593280 -0.561671 -0.549141 -0.522724 -0.507895 -0.488747 -0.480412 -0.462061 -0.455424 -0.447226 -0.432623 -0.416118 -0.402936 -0.389682 -0.383163 -0.376417 -0.371675 -0.366590 -0.346625 -0.337906 -0.331330 -0.318954 -0.307805 -0.298326 -0.282242 -0.248606 -0.243093 -0.224383 -0.218357 -0.215706 -0.205054 -0.200847 -0.070500 -0.029055 -0.003813 0.035897 0.046248 0.057564 0.065232 0.072797 0.083388 0.086729 0.091304 0.099958 0.105374 0.117607 0.121652 0.128861 0.136992 0.148059 0.157634 0.166066 0.167216 0.177103 0.179506 0.189759 0.211600 0.220893 0.225892 0.233727 0.245073 0.249930 0.256935 0.270229 0.281010 0.283127 0.294230 0.310765 0.314411 0.328166 0.336453 0.345422 0.350016 0.357006 0.369443 0.377265 0.385704 0.394255 0.399164 0.403723 0.404803 0.413518 0.415156 0.424923 0.436877 0.469012 0.481710 0.497383 0.510991 0.517699 0.536925 0.550460 0.566507 0.578907 0.602113 0.626859 0.633453 0.656341 0.682764 0.687584 0.694693 0.742968 0.758997 0.784297 0.787343 0.800284 0.811620 0.817269 0.837993 0.865056 0.873472 0.881837 0.894123 0.901355 0.922714 0.928842 0.936314 0.978804 0.986188 0.991840 1.009517 1.019344 1.040198 1.047425 1.069545 1.096124 1.102465 1.137551 1.154792 1.163397 1.199129 1.214942 1.268848 1.311080 1.350266 1.431754 1.470962 1.516227 1.646784 1.683583 1.724084 1.819545 22.312693 22.415685 22.439573 22.504516 22.508694 22.556341 22.600613 22.646937 22.680355 31.456254 31.479959 31.552291 41.478499 41.487475 41.567199 41.576136 29.117225 29.118244 29.118888 29.117510 22.044329 22.045837 22.045197 15.958731 15.960265 15.958319 15.959489 15.955653 15.957715 15.958723 15.954381 15.954866 2.228567 2.355634 2.503562 2.564921 2.127669 2.120959 2.046930 1.743469 1.754387 1.728712 1.720040 1.677129 1.784604 1.567976 1.645298 1.365454 1.487670 1.402390 1.588981 1.347648 1.621223 1.385826 1.636649 1.345002 1.439060 1.428009 1.538125 1.440127 1.536238 1.480703 2.232596 1.548971 1.564525 1.950558 1.655582 1.947942 2.121515 2.248520 2.208664 2.183645 1.911065 1.932859 2.235266 2.056948 1.774038 1.977010 1.809403 1.779864 1.450487 1.765336 1.703765 2.060611 1.669524 1.600254 1.402974 1.309365 1.593243 1.555687 1.601236 1.715529 1.566669 1.538063 1.728246 1.532119 1.747299 1.998210 1.771201 1.709252 1.651230 1.627467 1.580161 1.534803 1.629313 1.626963 1.959881 1.672964 1.365045 1.737188 1.664874 1.434196 1.760987 1.549656 1.834894 2.300331 2.008402 2.085855 2.330982 1.955679 1.775543 2.100839 1.948228 2.658321 2.103589 2.337653 1.885539 1.965005 2.091947 2.041501 2.637281 1.923153 2.000125 1.963832 3.077621 2.327789 2.679199 2.104555 2.179041 2.229698 2.439203 2.341473 2.309898 2.460122 2.162117 2.652360 2.605966 2.626897 2.608718 2.714527 2.941500 2.934494 2.684384 2.905066 2.921599 2.803989 2.836699 2.831868 2.963014 2.908481 3.013811 2.638384 2.873266 2.873248 3.083236 2.840792 2.752483 2.862335 2.606646 2.665472 2.542770 2.881685 2.669590 3.011808 2.829535 2.870213 2.930534 2.988550 3.655633 3.532496 3.933132 3.759592 4.589196 4.905962 5.108318 5.313913 57.403535 57.410301 57.402293 57.407297 57.398167 57.400931 57.385817 57.376265 57.392808 80.070934 80.074916 80.071742 105.851460 105.848974 105.841230 105.844173 8.112739916045D+02 PT2565.900S 2017-04-13T04:13:45.000+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 O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.287433 -0.395368 -0.423049 -0.232776 -0.170492 -0.008413 -0.622319 -0.164883 -0.504950 -0.105458 -0.076427 -0.352171 -0.027789 0.015439 -0.379406 0.147220 0.240376 0.281678 0.258475 0.288724 0.250776 0.207681 0.201022 0.341048 0.273953 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.79377 -18.78522 -18.76465 -18.72357 -14.06111 -14.03016 -13.98629 -10.01603 -10.00595 -10.00130 -9.98067 -9.96977 -9.96865 -9.95934 -9.92170 -9.91635 -0.97935 -0.95591 -0.94970 -0.93183 -0.89304 -0.87203 -0.80838 -0.73595 -0.72753 -0.69927 -0.63630 -0.60468 -0.59328 -0.56167 -0.54914 -0.52272 -0.50790 -0.48875 -0.48041 -0.46206 -0.45542 -0.44723 -0.43262 -0.41612 -0.40294 -0.38968 -0.38316 -0.37642 -0.37168 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6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 N 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 N 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 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 1.13239 0.85934 0.93996 0.94019 1.01629 1.12392 1.26596 0.26613 0.36462 0.42530 1.13236 0.85944 0.94757 0.91477 1.02181 1.33496 1.07917 0.23815 0.52450 0.37279 1.13236 0.85948 0.94825 0.90530 1.12292 1.01644 1.29576 0.34897 0.32089 0.48662 1.13251 0.85920 0.97135 0.86037 1.28782 1.04366 1.05009 0.42226 0.27845 0.36404 1.15925 0.83096 0.83186 0.70877 0.96693 1.01957 1.08850 0.13132 0.14384 0.32319 1.15964 0.83045 0.87735 0.71908 1.03703 0.98572 0.94241 0.17499 0.08871 0.23430 1.15908 0.83131 0.82114 0.74267 0.96253 1.04330 1.14396 0.19750 0.27313 0.44818 1.17444 0.81408 0.74128 0.56324 0.88480 0.88244 0.77968 0.13271 0.10067 0.07394 1.17425 0.81415 0.72947 0.62405 0.84786 0.93037 0.90851 0.05519 0.22829 0.16649 1.17449 0.81396 0.74906 0.54993 0.74822 0.90191 0.88902 0.01549 0.09267 0.14642 1.17451 0.81404 0.75443 0.55712 0.74432 0.78275 0.98382 -0.00569 0.03280 0.17336 1.17440 0.81420 0.74462 0.60420 0.92752 0.73708 0.92805 0.15112 0.06182 0.18310 1.17442 0.81417 0.77250 0.43584 0.98715 0.82933 0.76604 0.05970 0.07885 0.15267 1.17449 0.81432 0.79143 0.21535 0.84881 0.84192 0.80558 0.21358 0.08546 0.15526 1.17422 0.81429 0.74005 0.50960 0.89021 0.90548 0.87264 0.00905 0.18368 0.25319 1.17448 0.81422 0.78332 0.27115 0.86935 0.86919 0.79173 0.01991 0.07227 0.14447 0.51528 0.25977 0.50892 0.20611 0.50732 0.23986 0.51183 0.21088 0.51202 0.23732 0.51204 0.29312 0.51444 0.27770 0.48872 0.16492 0.50828 0.20977 0.48254 0.16141 0.51094 0.25772 0.48501 0.17461 0.49350 0.18899 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 O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.334077 -0.425513 -0.436995 -0.269753 -0.204191 -0.049679 -0.622801 -0.147265 -0.478626 -0.081160 -0.011462 -0.326109 -0.070665 0.053805 -0.352391 0.189920 0.224948 0.284968 0.252811 0.277292 0.250656 0.194837 0.207862 0.346361 0.281957 0.356052 0.231335 0.340381 0.317504 0.00000 2.46759994e-01 -1.22047756e+00 -1.02784233e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.6272 -3.1021 -2.6125 4.1039 -72.7527 -102.5291 -97.8855 28.5482 9.1789 2.7991 18.3031 -11.4733 -6.8297 28.5482 9.1789 2.7991 -99.3913 -8.1152 21.7424 -30.5966 4.9368 -54.0004 -6.5185 -12.9565 -12.9123 7.1960 -3274.0584 -1002.1391 -464.1593 512.8724 -28.2988 123.4113 22.9338 -27.0425 22.6653 -968.9364 -802.4891 -241.5750 85.8519 32.2341 9.0469 0 -814.9015201 7.574E-9 6.538E-5 13.6078845,-8.5301345,-5.07775,21.2249223,6.8242883,2.0810539 C01 [X(C9H13N3O4)] 0.24676 -1.2204776 -1.0278423 @ 0.000028231 0.000118086 -0.000024168 -0.000000006 0.000049857 -0.000053419 0.000034934 0.000065398 0.000033854 0.000000595 -0.000037507 -0.000027322 0.000214218 -0.000086153 -0.000082040 0.000062751 -0.000160930 -0.000126704 0.000023643 0.000006188 -0.000012712 -0.000006443 -0.000039140 0.000056294 0.000019196 0.000071695 -0.000088769 -0.000102848 -0.000002555 0.000039537 -0.000076443 -0.000200076 0.000074152 0.000006160 -0.000120177 0.000035264 -0.000005613 -0.000005765 0.000025751 -0.000173326 0.000171039 0.000132801 -0.000013711 -0.000031970 -0.000035344 -0.000018755 0.000173588 0.000123114 -0.000000380 0.000017374 0.000002540 -0.000003767 -0.000002027 0.000027474 0.000000291 0.000015329 -0.000002799 -0.000009266 0.000017689 0.000008501 0.000022655 0.000008877 -0.000035325 0.000020600 0.000030499 0.000007534 0.000000595 0.000024780 -0.000032477 0.000025629 -0.000018825 -0.000003880 0.000019455 0.000000433 -0.000009171 -0.000047839 -0.000027693 -0.000019898 -0.000000986 -0.000009889 -0.000000215 -0.000018371 -0.000018968 -0.000009730 -0.000001199 -0.000009156 -0.000002842 214.11399999999992 AuxInfo=1/0/N:15,13,9,12,8,10,16,11,14,7,6,5,3,2,4,1/CRV:1.3,2.3,7.3,9.3,11.2,15.1/rA:29OOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s1s8;s1s5s9;s3s10;s5;s4s5s6;s13;s6s7s15;s8;s9;s9;s11;s10;s12;s12;s2;s13;s3;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2158 CBGUSER 000000637 EM64L-G09RevD.01 13-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 81 C1[X(C9H13N3O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 214.11399999999992 0 1 AuxInfo=1/0/N:15,13,9,12,8,10,16,11,14,7,6,5,3,2,4,1/CRV:1.3,2.3,7.3,9.3,11.2,15.1/rA:29OOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s1s8;s1s5s9;s3s10;s5;s4s5s6;s13;s6s7s15;s8;s9;s9;s11;s10;s12;s12;s2;s13;s3;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16521.inp" -scrdir="/scratch/" chk=000000637-Freq.chk nprocshared=12 mem=21GB #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 000000637 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 16 16 14 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 14.0030740 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 0 0 0 0 2 2 2 0 0 0 0 0 0 0 0 0 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| 0.000236 0.000071 0.081693 0.028017 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -8.327359e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1130.9148810024 186 436 186 60 60 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 0 214.11399999999992 AuxInfo=1/0/N:15,13,9,12,8,10,16,11,14,7,6,5,3,2,4,1/CRV:1.3,2.3,7.3,9.3,11.2,15.1/rA:29OOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s1s8;s1s5s9;s3s10;s5;s4s5s6;s13;s6s7s15;s8;s9;s9;s11;s10;s12;s12;s2;s13;s3;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.672262 0.000000 2.837511 4.710112 0.000000 4.115400 5.682341 6.877249 0.000000 2.410886 4.747953 5.187354 2.341460 0.000000 4.805096 6.841244 7.520715 2.357280 2.426608 0.000000 6.296944 8.435486 8.720447 4.676033 4.114621 2.319386 0.000000 2.429877 1.463132 3.887392 4.646769 3.716799 5.945826 7.692804 0.000000 2.416840 2.436008 4.796677 3.272329 2.537172 4.531063 6.371608 1.538133 0.000000 1.497625 2.516661 2.472765 5.107477 3.566420 5.985623 7.464873 1.553365 2.422045 0.000000 1.478227 3.680853 4.266199 2.712866 1.484683 3.755325 5.596193 2.426256 1.543504 2.429369 0.000000 2.424250 3.459613 1.462450 6.202128 4.796035 7.205417 8.688124 2.611833 3.762620 1.530369 3.586102 0.000000 2.759907 5.214759 5.150269 3.600788 1.374589 2.813872 3.676616 4.367936 3.415105 3.845446 2.504697 5.063031 0.000000 3.727067 5.698689 6.526176 1.266068 1.466700 1.383756 3.606510 4.700342 3.302573 4.857838 2.501449 6.050743 2.483152 0.000000 4.124490 6.440823 6.390173 4.115726 2.396003 2.464084 2.450408 5.690152 4.614257 5.212414 3.772073 6.416658 1.382620 2.853892 0.000000 4.953099 7.143213 7.467273 3.564939 2.738394 1.352281 1.376534 6.339267 5.037651 6.123615 4.220828 7.355007 2.410579 2.378548 1.447831 0.000000 2.933652 2.132937 4.082546 4.836039 4.314780 6.465389 8.383260 1.111793 2.195331 2.196400 2.875974 2.679973 5.150107 5.131327 6.483698 7.015554 0.000000 3.342915 2.936249 5.715600 2.939672 3.057892 4.609292 6.641099 2.221895 1.099341 3.395475 2.201340 4.584302 4.151013 3.351344 5.214305 5.359210 2.470031 0.000000 2.908756 2.491502 5.230656 3.676267 2.631962 4.438295 6.006736 2.155402 1.104830 2.830055 2.189692 4.322556 3.170545 3.437443 4.231731 4.742948 3.067995 1.791999 0.000000 2.124118 4.331001 4.642196 2.371230 2.082308 3.906138 5.954579 2.961694 2.205279 3.106389 1.103209 3.935543 3.287441 2.572949 4.423592 4.618895 3.008818 2.422346 3.077326 0.000000 2.126665 2.582088 2.743701 5.677531 3.857895 6.209268 7.413517 2.187900 2.897092 1.108050 3.052397 2.185202 3.787553 5.237840 5.060805 6.137121 3.071712 3.953793 2.881183 3.935730 0.000000 2.694205 3.866676 2.133140 5.980402 4.942172 7.263103 8.939769 2.805135 3.876714 2.167721 3.604864 1.111796 5.453956 6.025102 6.814054 7.587755 2.444886 4.496847 4.665313 3.633791 3.097240 0.000000 3.401866 3.348690 2.052916 7.073702 5.698403 8.121147 9.581100 2.943156 4.332022 2.178914 4.468502 1.104823 5.923458 6.957114 7.269668 8.251568 2.975673 5.109358 4.792177 4.868440 2.516483 1.805562 0.000000 4.210045 0.989876 4.673607 6.516662 5.595861 7.762224 9.367843 2.027182 3.298675 2.863479 4.423107 3.380214 6.043653 6.583593 7.308060 8.061954 2.330317 3.743281 3.467589 4.977091 2.955126 3.768945 2.974838 0.000000 2.335430 4.835240 4.307694 4.438511 2.097743 3.903812 4.616596 4.059169 3.473757 3.227269 2.661024 4.363036 1.092681 3.444667 2.182631 3.435731 4.909900 4.408008 3.215996 3.572896 2.985946 4.924004 5.165010 5.568315 0.000000 2.391914 5.060622 0.992434 6.309313 4.588249 6.819950 7.975039 4.040168 4.653904 2.594762 3.825877 1.994055 4.524921 5.891869 5.712430 6.748687 4.269010 5.567049 5.110586 4.143755 2.953391 2.419135 2.869878 5.193637 3.755500 0.000000 4.761904 7.033889 6.689485 5.207146 3.387670 3.451240 2.742021 6.389722 5.450586 5.750105 4.658183 6.892123 2.155587 3.945195 1.091484 2.232466 7.251173 6.141560 4.966986 5.378872 5.426647 7.408318 7.692647 7.864340 2.540723 6.031657 0.000000 6.957489 9.011148 9.483292 4.730505 4.664198 2.470832 1.018896 8.246481 6.847351 8.148085 6.107434 9.374895 4.467312 3.853488 3.360521 2.058220 8.863636 6.967412 6.542446 6.332061 8.180070 9.539211 10.285382 9.958547 5.472512 8.724602 3.753224 0.000000 6.750056 8.914234 8.987538 5.599589 4.743617 3.260457 1.015984 8.235408 6.996070 7.877334 6.222030 9.078784 4.038141 4.463905 2.675371 2.100329 8.995789 7.371222 6.545334 6.676925 7.706743 9.424180 9.944755 9.830833 4.827335 8.248059 2.542025 1.764601 0.000000 C9H13N3O4 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 0 214.11399999999992 AuxInfo=1/0/N:15,13,9,12,8,10,16,11,14,7,6,5,3,2,4,1/CRV:1.3,2.3,7.3,9.3,11.2,15.1/rA:29OOOO1NN2NCCCCCC3C3C3C3HHHHHHHHHHHHH/rB:;;;;;;s2;s8;s1s8;s1s5s9;s3s10;s5;s4s5s6;s13;s6s7s15;s8;s9;s9;s11;s10;s12;s12;s2;s13;s3;s15;s7;s7;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0011174 0.2724026 0.2437524 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= 7503 NPrTT= 38601 LenC2= 6756 LenP2D= 22527. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 186 RedAO= T EigKep= 1.94D-03 NBF= 186 NBsUse= 186 1.00D-06 EigRej= -1.00D+00 NBFU= 186 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= 181 181 181 181 181 MxSgAt= 29 MxSgA2= 29. 1 Closed 1 0 1 -814.568918765704 -814.324318350278 0.244600415425 -814.756322368055 -0.432004017777 -814.771168201861 -0.014845833806 -814.882960382256 -0.111792180395 -814.898561866794 -0.015601484538 -814.901105839665 -0.002543972872 -814.901422336337 -0.000316496671 -814.901455231033 -0.000032894696 -814.901457713985 -0.000002482952 -814.901486084635 -0.000028370650 -814.901486249944 -0.000000165310 -814.901486236757 0.000000013187 -814.901486330556 -0.000000093799 -814.901486344184 -0.000000013627 -814.901486344597 -0.000000000413 -814.901486344653 -0.000000000056 -814.901486344671 -0.000000000018 -814.901486345 18 8.112741521914e+02 -4.168618467020e+03 1.411527947482e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=154627696. IVT= 126052 IEndB= 126052 NGot= 2818572288 MDV= 2667214101 LenX= 2667214101 LenY= 2667179064 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= 17391 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= 2818571808 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=154510289. 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= 17391 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= 8.40D-15 1.11D-09 XBig12= 3.00D+02 8.31D+00. AX will form 87 AO Fock derivatives at one time. 87 vectors produced by pass 1 Test12= 8.40D-15 1.11D-09 XBig12= 8.93D+01 1.74D+00. 87 vectors produced by pass 2 Test12= 8.40D-15 1.11D-09 XBig12= 4.11D-01 6.88D-02. 87 vectors produced by pass 3 Test12= 8.40D-15 1.11D-09 XBig12= 1.72D-04 9.72D-04. 66 vectors produced by pass 4 Test12= 8.40D-15 1.11D-09 XBig12= 2.69D-08 2.03D-05. 6 vectors produced by pass 5 Test12= 8.40D-15 1.11D-09 XBig12= 2.69D-12 2.17D-07. 2 vectors produced by pass 6 Test12= 8.40D-15 1.11D-09 XBig12= 6.39D-16 2.16D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 422 with 90 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 133.22 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 185.370 -12.499 120.168 -6.661 19.210 94.134 299.899 -34.668 235.576 -23.504 65.894 175.637 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1288.400S 2017-04-13T04:15:41.000+02:00 -18.79378 -18.78521 -18.76465 -18.72357 -14.06111 -14.03017 -13.98630 -10.01604 -10.00594 -10.00131 -9.98066 -9.96977 -9.96865 -9.95934 -9.92170 -9.91634 -0.97935 -0.95591 -0.94970 -0.93183 -0.89304 -0.87203 -0.80838 -0.73595 -0.72752 -0.69927 -0.63630 -0.60468 -0.59328 -0.56167 -0.54914 -0.52273 -0.50789 -0.48875 -0.48041 -0.46206 -0.45543 -0.44722 -0.43262 -0.41612 -0.40294 -0.38968 -0.38316 -0.37642 -0.37167 -0.36659 -0.34662 -0.33790 -0.33133 -0.31895 -0.30780 -0.29832 -0.28224 -0.24861 -0.24309 -0.22439 -0.21836 -0.21571 -0.20506 -0.20085 -0.07050 -0.02906 -0.00380 0.03590 0.04625 0.05756 0.06524 0.07279 0.08339 0.08673 0.09132 0.09995 0.10537 0.11761 0.12165 0.12885 0.13699 0.14806 0.15765 0.16607 0.16722 0.17710 0.17950 0.18976 0.21160 0.22088 0.22591 0.23371 0.24506 0.24992 0.25692 0.27023 0.28100 0.28312 0.29422 0.31077 0.31437 0.32817 0.33646 0.34542 0.35001 0.35700 0.36945 0.37728 0.38569 0.39424 0.39914 0.40372 0.40482 0.41351 0.41514 0.42494 0.43690 0.46903 0.48172 0.49741 0.51101 0.51771 0.53692 0.55046 0.56652 0.57892 0.60215 0.62684 0.63345 0.65635 0.68275 0.68759 0.69471 0.74298 0.75899 0.78428 0.78735 0.80028 0.81162 0.81726 0.83798 0.86505 0.87347 0.88184 0.89413 0.90137 0.92272 0.92884 0.93632 0.97878 0.98620 0.99185 1.00952 1.01934 1.04020 1.04744 1.06954 1.09613 1.10247 1.13755 1.15480 1.16339 1.19913 1.21494 1.26884 1.31106 1.35026 1.43173 1.47094 1.51620 1.64678 1.68358 1.72408 1.81956 22.31269 22.41569 22.43957 22.50452 22.50869 22.55635 22.60062 22.64695 22.68036 31.45625 31.47996 31.55228 41.47850 41.48748 41.56720 41.57614 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 O O N N N C C C C C C C C C H H H H H H H H H H H H H -0.334129 -0.425536 -0.437015 -0.269733 -0.204070 -0.049565 -0.622791 -0.147230 -0.478531 -0.081093 -0.011317 -0.326053 -0.070744 0.053596 -0.352341 0.189841 0.224934 0.284932 0.252743 0.277235 0.250580 0.194815 0.207855 0.346356 0.281965 0.356051 0.231354 0.340384 0.317508 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 O O O O N N N C C C C C C C C C -0.334129 -0.079179 -0.080964 -0.269733 -0.204070 -0.049565 0.035101 0.077704 0.059144 0.169488 0.265918 0.076617 0.211221 0.053596 -0.120988 0.189841 0.00000 2.11338440e-01 1.11959903e+00 1.14418575e+00 1.85369616e+02 -1.24988242e+01 1.20167915e+02 -6.66109861e+00 1.92099878e+01 9.41343133e+01 -11.6834 -8.3278 -7.0075 0.0004 0.0005 0.0005 5.5845 30.7982 46.0216 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 -9.0746 30.7788 45.9965 77.1491 90.0570 132.4659 168.2058 198.6398 211.1146 250.9764 258.4212 273.1930 334.3088 349.3740 381.0234 423.7581 432.0113 460.4481 476.3945 517.1475 525.2987 538.0210 562.7668 568.8137 589.1878 633.6264 695.1424 733.1471 748.9853 772.0071 785.9954 803.0558 900.3683 910.0295 922.0187 952.5000 966.7442 998.3330 1010.7268 1018.1747 1021.5519 1051.3860 1060.2165 1092.7129 1104.5471 1154.4947 1176.2858 1181.4125 1205.7216 1218.8743 1243.7350 1252.8895 1272.3082 1294.8172 1297.6335 1325.1643 1337.3861 1345.2594 1381.4559 1384.4118 1397.3354 1453.3831 1466.3625 1474.7460 1506.4462 1589.8071 1628.9195 1641.6618 2951.8638 2961.7661 3007.9498 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