Gaussian 09 GINC-KIMIK2031 CBGUSER 000075702 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,13,14,11,12,9,10,7,8,4,3,6,5,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s6;s4;s4;s7;s8s11;s9;s10;s13s14;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-2973.inp" -scrdir="/scratch/" chk=000075702.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 000075702 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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 1 1 2 3 3 3 4 4 4 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 16 6 16 5 5 6 7 5 9 10 8 11 17 12 18 13 19 14 20 12 21 22 15 23 15 24 25 26 27 28 1.363 1.4259 1.2401 1.4943 1.3759 1.3767 1.4541 1.3951 1.3949 1.395 1.395 1.0857 1.3949 1.0868 1.3948 1.0858 1.395 1.0867 1.3947 1.0861 1.0861 1.3948 1.0861 1.3949 1.0861 1.0861 1.0934 1.0946 1.0939 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 5 5 6 5 5 9 2 2 3 1 1 3 3 3 11 6 6 12 4 4 13 4 4 14 7 7 12 8 8 11 9 9 15 10 10 15 13 13 14 1 1 1 26 26 27 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 6 7 7 9 10 10 3 4 4 3 8 8 11 17 17 12 18 18 13 19 19 14 20 20 12 21 21 11 22 22 15 23 23 15 24 24 14 25 25 26 27 28 27 28 28 117.0078 119.5212 117.7412 122.7376 119.9962 120.01 119.9938 117.3037 120.2759 122.4204 122.2422 119.1266 118.6311 118.6227 121.6737 119.7036 120.0074 120.4146 119.5779 120.005 122.439 117.5559 119.9953 121.4563 118.5484 119.9998 119.9969 120.0033 120.0014 119.9976 120.001 119.9985 120.0339 119.9676 120.0033 120.0177 119.9791 120.004 119.9992 119.9967 108.2131 110.1728 111.3383 108.578 108.5878 109.8784 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 6 6 6 6 6 7 7 5 5 7 7 5 5 6 6 9 9 10 10 5 5 10 10 5 5 9 9 1 1 3 3 3 3 17 17 6 6 18 18 4 4 19 19 4 4 20 20 7 7 21 21 9 9 23 23 10 10 24 24 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 6 6 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 15 3 8 26 27 28 2 4 2 4 1 8 1 8 11 17 11 17 2 3 2 3 13 19 13 19 14 20 14 20 12 18 12 18 12 21 12 21 11 22 11 22 15 23 15 23 15 24 15 24 8 22 8 22 14 25 14 25 13 25 13 25 90.0023 -90.0692 -174.7168 66.7151 -55.4546 -90.0412 89.9467 90.0148 -89.9973 -0.0152 -179.9441 179.9258 -0.003 179.9414 -0.0621 -0.0006 179.9959 -179.9765 0.0359 0.0083 -179.9792 179.9929 -0.0423 0.0081 179.9728 -179.9821 0.018 0.0027 -179.9971 -179.9268 0.0007 0.0043 179.9318 0.003 -179.9878 -179.9936 0.0156 -0.002 179.9751 -179.9301 0.047 -0.0143 179.9856 -179.9807 0.0192 -0.0074 -179.9987 179.9925 0.0011 -0.0017 -179.9788 179.9891 0.012 0.0097 179.9992 -179.9903 -0.0008 0.0012 -179.9883 179.9925 0.003 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 146 168 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6729 LenP2D= 22751. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.34D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 146 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00429 0.01303 0.01664 0.01946 0.01996 0.02129 0.02141 0.02152 0.02156 0.02156 0.02157 0.02157 0.02157 0.02158 0.02160 0.02160 0.02172 0.02229 0.02255 0.02402 0.02571 0.03265 0.04789 0.10159 0.10797 0.13287 0.14739 0.15987 0.15996 0.15998 0.15999 0.16000 0.16001 0.16020 0.16031 0.16061 0.16179 0.19315 0.21920 0.22022 0.22044 0.22502 0.22878 0.23684 0.24823 0.25175 0.25414 0.27700 0.31859 0.33576 0.34153 0.34450 0.34585 0.35180 0.35208 0.35261 0.35263 0.35267 0.35268 0.35295 0.35328 0.35372 0.36826 0.38554 0.42238 0.42405 0.42675 0.44408 0.45627 0.46211 0.46482 0.46497 0.46577 0.47913 0.48654 0.49881 0.52375 0.84365 RFO step: Lambda=-8.53793956D-08. 1 2 0.00086786 0.00000042 0.00000030 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 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 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 2.66274 2.79680 2.40133 2.84616 2.69571 2.68630 2.83869 2.68564 2.68691 2.67218 2.66592 2.07066 2.66790 2.06980 2.66820 2.06899 2.66078 2.06948 2.67345 2.06929 2.07056 2.67260 2.07015 2.67782 2.07015 2.07096 2.07968 2.09419 2.08592 2.02172 2.11363 2.09772 2.06889 2.13479 2.06533 2.08219 2.09846 2.09959 2.08462 2.10199 2.07621 2.10006 2.11364 2.07818 2.09098 2.09972 2.06894 2.11419 2.09793 2.09028 2.09464 2.10163 2.06283 2.11871 2.08963 2.09384 2.09971 2.09407 2.09190 2.09714 2.09637 2.09242 2.09438 2.09445 2.09494 2.09379 2.09369 2.09463 2.09485 1.83763 1.93399 1.90893 1.91836 1.92948 1.93333 1.74590 -1.50192 3.03867 0.96535 -1.17091 -0.79207 2.38404 2.26602 -0.84106 -0.20032 3.04896 3.02343 -0.01048 -3.03292 0.07898 0.02729 3.13919 2.79631 -0.37983 -0.30010 2.80695 -3.10098 0.01308 -0.00499 3.10906 3.11249 -0.02272 0.01469 -3.12053 -3.04606 0.06834 -0.01058 3.10382 -0.02287 3.12191 -3.13456 0.01022 0.01532 -3.13945 -3.09837 0.03005 -0.00754 3.12833 -3.12153 0.01434 -0.01180 3.13340 3.12321 -0.01477 0.00126 -3.12712 3.13966 0.01128 0.01052 -3.13722 -3.12535 0.01010 -0.00085 -3.13630 3.13713 0.00168 0.00001 -0.00005 -0.00006 0.00001 -0.00007 0.00003 0.00007 0.00001 -0.00002 0.00001 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00005 -0.00004 -0.00001 -0.00004 -0.00003 0.00007 0.00000 0.00000 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00003 -0.00003 -0.00001 -0.00001 0.00000 -0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00011 -0.00004 0.00007 0.00006 -0.00005 0.00001 -0.00003 0.00001 -0.00001 0.00008 0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00001 0.00003 0.00000 0.00004 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00001 0.00008 -0.00018 0.00011 0.00007 -0.00001 0.00004 -0.00003 -0.00012 0.00002 0.00009 -0.00004 0.00011 -0.00005 -0.00002 0.00004 -0.00002 0.00002 0.00003 -0.00006 0.00003 0.00007 -0.00009 0.00001 0.00008 -0.00008 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00002 0.00003 0.00002 -0.00004 0.00002 -0.00003 0.00002 0.00001 0.00002 0.00003 0.00001 -0.00001 -0.00006 0.00001 -0.00016 0.00000 0.00032 0.00031 0.00026 -0.00039 -0.00015 -0.00050 -0.00026 0.00001 -0.00016 0.00011 -0.00005 0.00011 0.00004 -0.00001 -0.00009 0.00018 -0.00006 0.00021 -0.00003 0.00001 0.00004 -0.00001 0.00001 -0.00002 -0.00005 0.00000 -0.00003 -0.00006 -0.00012 0.00009 0.00004 0.00004 -0.00001 0.00011 0.00006 -0.00007 -0.00004 -0.00001 0.00002 0.00001 0.00002 -0.00001 0.00000 0.00001 0.00002 0.00004 0.00005 0.00000 -0.00003 0.00006 0.00003 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00015 -0.00005 -0.00014 -0.00003 -0.00006 0.00001 0.00016 0.00000 -0.00002 -0.00009 0.00001 -0.00003 0.00004 -0.00002 -0.00003 -0.00002 -0.00003 0.00000 -0.00007 0.00000 -0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00005 0.00022 -0.00017 -0.00006 0.00012 -0.00015 0.00001 0.00004 -0.00013 0.00007 0.00007 -0.00015 0.00007 0.00002 0.00003 -0.00005 0.00000 -0.00003 0.00003 -0.00002 -0.00001 0.00003 0.00001 -0.00006 0.00005 0.00001 0.00001 -0.00002 -0.00003 0.00003 0.00000 0.00000 0.00006 -0.00006 -0.00002 0.00006 -0.00004 0.00002 -0.00002 0.00000 0.00006 -0.00003 0.00010 -0.00009 0.00006 -0.00009 -0.00076 -0.00084 -0.00082 -0.00074 -0.00067 0.00012 0.00055 -0.00011 0.00032 0.00015 0.00023 0.00037 0.00046 -0.00005 -0.00007 -0.00026 -0.00027 -0.00080 -0.00123 -0.00041 -0.00084 0.00022 0.00010 -0.00018 -0.00030 -0.00016 -0.00017 0.00022 0.00021 -0.00023 -0.00013 -0.00031 -0.00020 -0.00010 0.00001 -0.00009 0.00002 -0.00006 0.00010 -0.00017 -0.00001 0.00001 -0.00002 0.00013 0.00010 -0.00009 -0.00009 -0.00008 -0.00008 0.00026 0.00010 0.00015 -0.00001 0.00012 0.00001 0.00015 0.00004 -0.00008 0.00003 -0.00008 0.00003 0.00004 -0.00009 -0.00007 0.00003 -0.00011 0.00003 0.00013 0.00001 -0.00003 -0.00001 0.00004 -0.00003 0.00003 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00000 0.00003 0.00004 -0.00006 0.00000 0.00011 -0.00011 -0.00001 -0.00007 -0.00011 0.00016 0.00003 -0.00004 0.00001 0.00000 0.00007 -0.00007 0.00002 0.00000 -0.00003 0.00001 0.00006 -0.00007 0.00002 0.00002 -0.00004 0.00000 0.00002 -0.00001 -0.00003 0.00002 0.00002 0.00000 0.00003 -0.00003 -0.00001 0.00002 -0.00002 0.00000 0.00000 0.00001 0.00009 0.00000 0.00011 -0.00010 -0.00001 -0.00008 -0.00092 -0.00084 -0.00050 -0.00044 -0.00041 -0.00027 0.00040 -0.00061 0.00006 0.00015 0.00007 0.00049 0.00041 0.00006 -0.00003 -0.00027 -0.00036 -0.00062 -0.00129 -0.00020 -0.00088 0.00023 0.00014 -0.00019 -0.00029 -0.00018 -0.00022 0.00022 0.00018 -0.00030 -0.00024 -0.00021 -0.00016 -0.00006 -0.00001 0.00002 0.00008 -0.00013 0.00007 -0.00018 0.00001 0.00002 0.00000 0.00012 0.00010 -0.00009 -0.00008 -0.00004 -0.00003 0.00027 0.00007 0.00021 0.00001 0.00011 -0.00001 0.00014 0.00002 -0.00008 0.00004 -0.00009 0.00003 2.66278 2.79671 2.40125 2.84620 2.69561 2.68633 2.83882 2.68565 2.68688 2.67217 2.66596 2.07063 2.66792 2.06979 2.66820 2.06897 2.66079 2.06948 2.67342 2.06929 2.07056 2.67260 2.07015 2.67781 2.07014 2.07096 2.07970 2.09420 2.08593 2.02175 2.11367 2.09766 2.06889 2.13490 2.06522 2.08218 2.09838 2.09948 2.08478 2.10202 2.07617 2.10007 2.11365 2.07825 2.09091 2.09975 2.06895 2.11417 2.09794 2.09034 2.09458 2.10165 2.06285 2.11867 2.08963 2.09386 2.09970 2.09404 2.09191 2.09716 2.09636 2.09246 2.09435 2.09444 2.09497 2.09377 2.09369 2.09462 2.09486 1.83772 1.93399 1.90904 1.91826 1.92947 1.93325 1.74498 -1.50276 3.03817 0.96492 -1.17132 -0.79235 2.38444 2.26540 -0.84100 -0.20017 3.04903 3.02391 -0.01007 -3.03286 0.07895 0.02701 3.13883 2.79569 -0.38112 -0.30030 2.80607 -3.10075 0.01321 -0.00518 3.10878 3.11232 -0.02294 0.01491 -3.12035 -3.04635 0.06810 -0.01079 3.10366 -0.02293 3.12190 -3.13454 0.01030 0.01519 -3.13938 -3.09855 0.03007 -0.00751 3.12833 -3.12141 0.01444 -0.01189 3.13333 3.12316 -0.01480 0.00153 -3.12705 3.13987 0.01129 0.01063 -3.13723 -3.12521 0.01012 -0.00093 -3.13626 3.13704 0.00171 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000070 0.000017 0.003316 0.000868 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.392258e-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 1 1 2 3 3 3 4 4 4 6 7 7 8 8 9 9 10 10 11 11 12 13 13 14 14 15 16 16 16 6 16 5 5 6 7 5 9 10 8 11 17 12 18 13 19 14 20 12 21 22 15 23 15 24 25 26 27 28 1.4091 1.48 1.2707 1.5061 1.4265 1.4215 1.5022 1.4212 1.4219 1.4141 1.4107 1.0957 1.4118 1.0953 1.412 1.0949 1.408 1.0951 1.4147 1.095 1.0957 1.4143 1.0955 1.417 1.0955 1.0959 1.1005 1.1082 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 5 5 6 5 5 9 2 2 3 1 1 3 3 3 11 6 6 12 4 4 13 4 4 14 7 7 12 8 8 11 9 9 15 10 10 15 13 13 14 1 1 1 26 26 27 1 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 16 6 7 7 9 10 10 3 4 4 3 8 8 11 17 17 12 18 18 13 19 19 14 20 20 12 21 21 11 22 22 15 23 23 15 24 24 14 25 25 26 27 28 27 28 28 115.8359 121.1023 120.1907 118.5386 122.3143 118.335 119.3008 120.2328 120.2976 119.4398 120.435 118.9578 120.3246 121.1028 119.0709 119.8045 120.3051 118.5417 121.1344 120.2025 119.7645 120.0142 120.4145 118.1916 121.3929 119.7271 119.9684 120.3043 119.9814 119.8568 120.1575 120.113 119.8871 119.9991 120.0029 120.0314 119.9653 119.9595 120.0133 120.0263 105.2886 110.8097 109.3735 109.914 110.551 110.7717 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 16 16 6 6 6 6 6 7 7 5 5 7 7 5 5 6 6 9 9 10 10 5 5 10 10 5 5 9 9 1 1 3 3 3 3 17 17 6 6 18 18 4 4 19 19 4 4 20 20 7 7 21 21 9 9 23 23 10 10 24 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 6 6 16 16 16 5 5 5 5 6 6 6 6 7 7 7 7 5 5 5 5 9 9 9 9 10 10 10 10 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 12 12 12 12 15 15 15 15 15 15 15 3 8 26 27 28 2 4 2 4 1 8 1 8 11 17 11 17 2 3 2 3 13 19 13 19 14 20 14 20 12 18 12 18 12 21 12 21 11 22 11 22 15 23 15 23 15 24 15 24 8 22 8 22 14 25 14 25 13 25 13 100.033 -86.0537 174.1032 55.3107 -67.0881 -45.3824 136.5954 129.8332 -48.1891 -11.4778 174.6924 173.2295 -0.6003 -173.7736 4.5254 1.5634 179.8624 160.2167 -21.7624 -17.1945 160.8264 -177.6732 0.7493 -0.2862 178.1363 178.3328 -1.302 0.8416 -178.7932 -174.5262 3.9158 -0.606 177.836 -1.3104 178.8722 -179.5971 0.5855 0.8775 -179.8771 -177.5235 1.7219 -0.4319 179.2401 -178.8504 0.8216 -0.6762 179.5308 178.9467 -0.8463 0.0725 -179.1706 179.8893 0.6462 0.6025 -179.7496 -179.0691 0.5788 -0.0489 -179.6968 179.7442 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 200.14859999999993 AuxInfo=1/0/N:16,15,13,14,11,12,9,10,7,8,4,3,6,5,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s6;s4;s4;s7;s8s11;s9;s10;s13s14;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.370992 0.000000 2.398269 2.338955 0.000000 3.545872 2.338860 2.584004 0.000000 2.843175 1.240069 1.494301 1.454072 0.000000 1.362961 3.187973 1.375898 3.413305 2.480364 0.000000 3.667242 3.164035 1.376743 3.389210 2.458371 2.416054 0.000000 2.377909 4.439183 2.382936 4.666500 3.755793 1.394964 2.789642 0.000000 3.817306 3.592343 2.953157 1.395102 2.467586 3.580203 3.563827 4.597656 0.000000 4.561060 2.780288 3.849232 1.394867 2.467554 4.656063 4.627476 5.974304 2.416109 0.000000 4.152729 4.422133 2.383572 4.648970 3.741408 2.789878 1.394982 2.415846 4.584958 5.952109 0.000000 3.653512 4.939845 2.751839 5.172706 4.246022 2.416152 2.415928 1.394864 5.023948 6.524254 1.394695 0.000000 4.979812 4.753688 4.347823 2.416206 3.746607 4.900177 4.882725 5.866439 1.394822 2.789922 5.851890 6.287365 0.000000 5.570569 4.174136 4.999919 2.416027 3.746622 5.733541 5.705546 6.997825 2.789682 1.394987 6.974945 7.540343 2.415966 0.000000 5.747007 4.985623 5.200189 2.789834 4.243906 5.834302 5.810873 6.951978 2.415843 2.416142 6.932349 7.438972 1.394774 1.394887 0.000000 1.425874 3.471157 3.240458 4.364027 3.451991 2.378199 4.470367 3.214911 4.957859 5.125501 4.966255 4.454154 6.110568 6.247522 6.675675 0.000000 4.551567 3.237056 2.155006 3.424228 2.672297 3.401939 1.085749 3.875381 3.695153 4.484754 2.150775 3.397809 4.895940 5.516184 5.688252 5.289619 0.000000 2.620847 5.267426 3.373981 5.481305 4.636699 2.159185 3.876424 1.086803 5.354791 6.747900 3.397859 2.150197 6.541433 7.723450 7.634050 3.292330 4.962150 0.000000 3.550889 3.959921 2.613547 2.179490 2.726115 3.075719 3.069841 3.842199 1.085750 3.415793 3.837538 4.170812 2.127340 3.874722 3.382653 4.849127 3.401891 4.590807 0.000000 4.865197 2.507877 4.200802 2.169930 2.709646 5.022456 4.992151 6.380635 3.410520 1.086697 6.356875 6.950113 3.876365 2.139117 3.390905 5.138181 4.799738 7.152122 4.333348 0.000000 5.238816 5.236518 3.371300 5.449753 4.611046 3.875976 2.154188 3.400111 5.331403 6.707333 1.086097 2.153998 6.514283 7.681104 7.597514 6.022758 2.475984 4.293628 4.580979 7.108442 0.000000 4.529174 6.003601 3.837945 6.232943 5.332115 3.400357 3.400200 2.154097 5.993863 7.595107 2.153980 1.086106 7.199859 8.578877 8.406675 5.262424 4.294002 2.474336 5.072675 8.035689 2.480866 0.000000 5.528797 5.709497 4.970826 3.400687 4.619976 5.397660 5.385316 6.175294 2.154452 3.876038 6.164512 6.524337 1.086116 3.399994 2.153705 6.772136 5.448593 6.777819 2.440821 4.962456 6.757237 7.333496 0.000000 6.453798 4.836911 5.962303 3.400432 4.619936 6.700303 6.670450 8.001095 3.875830 2.154455 7.976149 8.566141 3.400083 1.086147 2.153954 6.990782 6.416501 8.713481 4.960805 2.457723 8.666957 9.616459 4.296657 0.000000 6.723133 6.050868 6.259392 3.875931 5.330002 6.853077 6.830084 7.929527 3.400080 3.400347 7.909676 8.406873 2.154025 2.154100 1.086096 7.662152 6.678201 8.572054 4.272900 4.283773 8.534771 9.341915 2.480335 2.480612 0.000000 2.050179 4.053207 4.118668 4.732860 4.074936 3.280355 5.422971 4.139464 5.319087 5.290579 5.981835 5.444787 6.306545 6.282717 6.735184 1.093407 6.199772 4.078174 5.336666 5.273402 7.052188 6.230430 6.969377 6.930952 7.649237 0.000000 2.075487 4.286718 3.764701 5.309015 4.282809 2.722357 4.812095 3.087708 5.815388 6.157811 5.027781 4.297410 7.012942 7.299565 7.675529 1.094572 5.717633 2.912130 5.554667 6.166971 6.036961 4.932619 7.601385 8.066952 8.665177 1.776577 0.000000 2.089193 2.695638 3.078660 4.110254 3.025901 2.660257 4.245467 3.653810 4.970656 4.735788 4.929243 4.686194 6.168551 5.981085 6.601813 1.093862 4.907664 3.974408 5.001281 4.557592 5.933938 5.572747 6.953203 6.655485 7.627800 1.776109 1.791326 0.000000 0.9506249 0.3622173 0.3271595 -9.91636 -9.91602 -9.91353 -9.91187 -9.91151 -9.91107 -9.91081 -9.90947 -9.90826 -9.90578 -9.90493 -0.98175 -0.96496 -0.79979 -0.79445 -0.71604 -0.69505 -0.69362 -0.68911 -0.63237 -0.59771 -0.56759 -0.55734 -0.54630 -0.51005 -0.48975 -0.46135 -0.44359 -0.43767 -0.42097 -0.41251 -0.40956 -0.39861 -0.39356 -0.38711 -0.38487 -0.36652 -0.36395 -0.33918 -0.33266 -0.32451 -0.32005 -0.31857 -0.30858 -0.29112 -0.24218 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22.58387 22.61304 22.67606 22.67817 22.69012 22.70512 22.79433 22.81271 41.56794 41.58049 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77386 -18.75161 -9.98452 -9.96032 -9.93528 -9.91636 -9.91602 -9.91353 -9.91187 -9.91151 -9.91107 -9.91081 -9.90947 -9.90826 -9.90578 -9.90493 -0.98175 -0.96496 -0.79979 -0.79445 -0.71604 -0.69505 -0.69362 -0.68911 -0.63237 -0.59771 -0.56759 -0.55734 -0.54630 -0.51005 -0.48975 -0.46135 -0.44359 -0.43767 -0.42097 -0.41251 -0.40956 -0.39861 -0.39356 -0.38711 -0.38487 -0.36652 -0.36395 -0.33918 -0.33266 -0.32451 -0.32005 -0.31857 -0.30858 -0.29112 -0.24218 -0.23832 -0.23805 -0.22226 -0.22017 -0.19749 -0.09488 -0.04684 -0.03905 -0.03485 0.00015 0.06399 0.09615 0.09996 0.10774 0.11132 0.11634 0.12745 0.13281 0.13592 0.14312 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13214 0.85961 0.92881 0.88759 1.30369 0.95835 1.23138 0.45160 0.11045 0.41075 1.13249 0.85916 0.97382 0.86214 1.35678 1.00790 1.01958 0.44420 0.28020 0.26940 1.17422 0.81372 0.75575 0.38115 0.89432 0.89898 0.87375 -0.00923 0.01251 0.01481 1.17429 0.81379 0.76018 0.39416 0.91912 0.85981 0.86922 -0.11337 0.01675 -0.03515 1.17453 0.81358 0.79110 0.39596 0.95375 0.76962 0.78516 0.08019 0.13742 0.12592 1.17432 0.81381 0.76918 0.29016 0.91019 0.81727 0.85935 0.01285 0.07531 0.08144 1.17433 0.81397 0.75306 0.52483 0.89808 0.87758 0.86955 0.11407 0.12058 0.22257 1.17434 0.81399 0.75282 0.52793 0.88541 0.88364 0.87020 0.13902 0.10801 0.21238 1.17436 0.81390 0.75686 0.55605 0.95178 0.83206 0.84348 0.12275 0.16038 0.12578 1.17436 0.81397 0.75537 0.54095 0.92205 0.84265 0.86148 0.03579 0.21047 0.20702 1.17437 0.81412 0.75407 0.51723 0.88416 0.89062 0.85418 0.05026 0.18743 0.12330 1.17438 0.81411 0.75589 0.51565 0.90244 0.87335 0.85006 0.15834 0.07589 0.09194 1.17437 0.81409 0.75562 0.51194 0.92115 0.84626 0.86117 -0.03892 0.20360 0.20175 1.17437 0.81410 0.75529 0.52062 0.94289 0.83662 0.84773 0.11305 0.13383 0.09584 1.17441 0.81409 0.75988 0.51814 0.94450 0.82689 0.84405 0.11584 0.11820 0.11579 1.17430 0.81430 0.74788 0.67635 0.95234 0.76016 0.95027 0.18284 0.08745 0.19100 0.51881 0.22115 0.51638 0.22960 0.51786 0.22311 0.51444 0.20556 0.52017 0.24267 0.51988 0.24575 0.51995 0.24372 0.51997 0.24214 0.52007 0.24131 0.51712 0.24895 0.51939 0.26716 0.51588 0.23532 0.1919 -1.3720 1.3669 1.9461 -74.9957 -85.5835 -97.1903 -0.2400 -0.8979 1.6893 10.9275 0.3397 -11.2672 -0.2400 -0.8979 1.6893 31.2197 11.1396 2.2320 -16.6762 -4.4975 16.3136 6.1453 -18.7675 3.0464 -16.9017 -2938.6787 -928.4435 -605.3292 57.3126 -34.8458 -3.8783 28.9613 5.3243 5.9088 -668.7039 -634.5419 -256.9021 -35.6713 16.9462 -2.1198 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,13,14,11,12,9,10,7,8,4,3,6,5,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s6;s4;s4;s7;s8s11;s9;s10;s13s14;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.973216 0.000000 2.461058 2.410495 0.000000 4.172587 2.407749 2.597876 0.000000 2.929971 1.270727 1.506125 1.502169 0.000000 1.409063 3.020646 1.426510 3.796514 2.554024 0.000000 3.741369 3.553525 1.421530 3.136149 2.538207 2.448116 0.000000 2.431957 4.365658 2.464025 4.994850 3.847744 1.414058 2.819772 0.000000 4.696258 3.681510 3.041335 1.421182 2.560996 4.175248 3.211646 5.150126 0.000000 5.229037 2.843971 3.859812 1.421852 2.511104 5.026985 4.377992 6.290198 2.453421 0.000000 4.237412 4.746889 2.466343 4.517948 3.838623 2.832363 1.410746 2.447608 4.415957 5.786166 0.000000 3.726406 5.073991 2.846753 5.289486 4.349358 2.451010 2.443561 1.411790 5.255185 6.610399 1.414728 0.000000 6.037330 4.844323 4.445244 2.456069 3.848085 5.579088 4.470927 6.518855 1.411951 2.827398 5.610847 6.538758 0.000000 6.460653 4.242261 5.037262 2.455858 3.813300 6.239914 5.364482 7.449089 2.830356 1.408026 6.736097 7.665334 2.451496 0.000000 6.806783 5.071171 5.275402 2.836462 4.337538 6.472892 5.404439 7.549215 2.448980 2.446621 6.663220 7.636622 1.414279 1.417042 0.000000 1.480004 3.140323 3.401153 5.017759 3.624058 2.448162 4.658148 3.252500 5.822173 5.830999 5.124391 4.546125 7.155543 7.162761 7.743164 0.000000 4.628998 3.794631 2.176027 2.873987 2.734517 3.440009 1.095747 3.915501 2.886516 3.940774 2.174290 3.436369 3.946001 4.764381 4.767813 5.503529 0.000000 2.634607 5.076174 3.445691 5.908537 4.714987 2.163157 3.914327 1.095290 6.069745 7.181052 3.447577 2.189030 7.428092 8.358198 8.468064 3.241152 5.010049 0.000000 4.319007 4.013294 2.706557 2.182517 2.786086 3.659352 2.746965 4.429376 1.094860 3.446013 3.726784 4.464465 2.176896 3.925026 3.440811 5.601034 2.678797 5.323505 0.000000 5.269444 2.504015 4.135810 2.166142 2.676219 5.195843 4.793477 6.509405 3.435317 1.095122 6.191040 6.931290 3.922142 2.188208 3.448774 5.591690 4.440309 7.350938 4.336569 0.000000 5.332156 5.655355 3.455052 5.196823 4.710265 3.927367 2.175452 3.441665 4.958939 6.396394 1.095020 2.182638 5.992406 7.219667 7.045514 6.195512 2.502384 4.357948 4.287737 6.852692 0.000000 4.604333 6.143163 3.942440 6.361755 5.444751 3.441924 3.438050 2.175750 6.245396 7.688226 2.181625 1.095695 7.478359 8.714041 8.624229 5.335901 4.343631 2.523772 5.394262 8.017472 2.517745 0.000000 6.651396 5.806759 5.095577 3.447800 4.733447 6.139805 4.966476 6.924660 2.176042 3.922802 5.923192 6.837275 1.095479 3.444350 2.179342 7.882155 4.467616 7.802555 2.505521 5.017464 6.194792 7.685356 0.000000 7.326691 4.902518 5.993941 3.448228 4.684398 7.181687 6.342838 8.427155 3.925828 2.174057 7.726421 8.667339 3.443717 1.095474 2.181462 7.897512 5.706529 9.325209 5.020486 2.526812 8.190510 9.723204 4.348910 0.000000 7.862437 6.141909 6.346947 3.932368 5.433334 7.538385 6.403149 8.583688 3.441477 3.439076 7.613995 8.622511 2.179848 2.182476 1.095907 8.815060 5.712307 9.499213 4.345383 4.357329 7.917657 9.580413 2.510195 2.512594 0.000000 2.064099 3.759979 4.290443 5.598420 4.333221 3.331417 5.613614 4.113730 6.381992 6.313262 6.109129 5.475934 7.641968 7.586345 8.177867 1.100518 6.438551 3.929046 6.194987 6.046930 7.194007 6.223768 8.355455 8.270098 9.215191 0.000000 2.140999 3.965923 3.841316 5.822216 4.366557 2.715713 4.891247 3.043331 6.567667 6.705002 5.076577 4.290044 7.946105 8.058823 8.607779 1.108196 5.821067 2.809135 6.239035 6.465378 6.097231 4.910507 8.629258 8.815710 9.692005 1.808327 0.000000 2.119596 2.402087 3.299759 4.599581 3.186396 2.777984 4.550561 3.781928 5.619533 5.219687 5.219117 4.900296 6.917989 6.596909 7.340003 1.103823 5.239862 4.012054 5.584986 4.822153 6.249954 5.777089 7.753719 7.243516 8.415952 1.811750 1.820485 0.000000 0.9661839 0.3421852 0.2784889 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= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6652 LenP2D= 22374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.45D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.947882154071 -690.030703059834 -0.082820905762 -690.100091525765 -0.069388465932 -689.565558966307 0.534532559459 -690.143567810482 -0.578008844175 -690.189672554653 -0.046104744171 -690.192440144161 -0.002767589508 -690.192626694321 -0.000186550160 -690.192650915545 -0.000024221224 -690.192654898046 -0.000003982501 -690.192646397220 0.000008500827 -690.192646454996 -0.000000057776 -690.192646582506 -0.000000127510 -690.192646668028 -0.000000085522 -690.192646681794 -0.000000013766 -690.192646682231 -0.000000000437 -690.192646682243 -0.000000000012 -690.192646682248 -0.000000000005 -690.192646682 18 6.879193167169e+02 -3.650620503259e+03 1.251602195800e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 7.54803477e-02 -5.39768538e-01 5.37781575e-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 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 0.028376096 0.006601044 0.026741393 -0.001660068 0.032810192 -0.036216286 0.039993197 0.004992068 -0.007749501 -0.006961850 -0.007426770 0.005341366 -0.009477803 -0.001390233 0.007712247 -0.028114654 -0.009009192 0.006311209 -0.009770715 -0.019949551 -0.007836505 -0.013168634 0.000869297 0.008802102 -0.000198509 -0.012043657 0.012900744 0.015203704 0.009546452 -0.008329041 -0.005655189 -0.013312082 -0.008546247 -0.008812311 -0.004206842 0.004364885 -0.000184013 -0.007462958 0.007997665 0.005782548 0.006437809 -0.006020988 0.011188736 -0.004636921 0.006554580 -0.004706888 0.017769684 -0.006303615 0.005062554 -0.001075411 -0.004001437 -0.001031837 0.004433755 0.004825976 -0.008176476 0.000279568 -0.001250071 -0.005953106 0.003045538 -0.004121788 -0.002363205 -0.005246264 -0.002997827 -0.005457005 -0.002578325 0.002237487 0.000195280 -0.004227148 0.004716282 0.005245452 0.002792870 -0.002225680 0.005963656 -0.001811752 0.002810017 0.003493667 0.001761853 0.004442648 -0.009862593 0.002476319 -0.001109346 0.001049969 0.000560657 -0.009050269 0.039993197 0.011013617 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -690.212017729531 -690.212040864798 -0.000023135267 -690.212038441018 0.000002423780 -690.212041221344 -0.000002780326 -690.212041278103 -0.000000056758 -690.212041301545 -0.000000023442 -690.212041302620 -0.000000001075 -690.212041302658 -0.000000000038 -690.212041302656 0.000000000002 -690.212041303 9 6.867235053896e+02 -3.599131233622e+03 1.226666653469e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=148136812. IVT= 122382 IEndB= 122382 NGot= 939524096 MDV= 794553005 LenX= 794553005 LenY= 794518708 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= 17020 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.770971 -18.753564 -9.991597 -9.969054 -9.931581 -9.924278 -9.924003 -9.921737 -9.920406 -9.920395 -9.920004 -9.918271 -9.917347 -9.915549 -9.915354 -9.914176 -0.952688 -0.942316 -0.789764 -0.783761 -0.710880 -0.688159 -0.685415 -0.683991 -0.621860 -0.593834 -0.564187 -0.555250 -0.539326 -0.506194 -0.479469 -0.458475 -0.436201 -0.428293 -0.416502 -0.409081 -0.399835 -0.395898 -0.388015 -0.383842 -0.382054 -0.362101 -0.353668 -0.339357 -0.332894 -0.328535 -0.320974 -0.312230 -0.306960 -0.288512 -0.240997 -0.237407 -0.235828 -0.225592 -0.211538 -0.202675 -0.101538 -0.055037 -0.048184 -0.041961 -0.001089 0.053002 0.080442 0.095074 0.097873 0.106427 0.117398 0.122573 0.128724 0.130531 0.137695 0.146395 0.148709 0.154585 0.171461 0.172925 0.186892 0.190856 0.199380 0.208517 0.216178 0.223515 0.233415 0.241323 0.250905 0.259001 0.263845 0.270124 0.271344 0.283665 0.288738 0.294529 0.310745 0.319788 0.324924 0.335162 0.336562 0.346956 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2.911878 2.766552 2.477111 2.523509 2.307162 2.743638 2.834317 2.583746 2.838315 2.975082 2.783265 2.717315 2.838344 2.939359 2.910294 2.981908 2.896127 2.921552 3.072682 2.836832 2.865737 2.712441 2.659008 2.653729 2.645372 2.628695 2.642742 2.606026 2.999992 2.709429 2.693377 2.744041 2.880711 2.903596 5.177289 5.434014 57.411414 57.405832 57.410091 57.394232 57.405510 57.408441 57.403598 57.402647 57.392214 57.398717 57.397341 57.392264 57.380489 57.383486 105.845246 105.840413 6.867235053896D+02 PT2614S Fri Jun 9 14:57:35 2017 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.274361 -0.205663 0.190017 0.341192 -0.027213 0.196106 -0.368603 -0.367742 -0.337409 -0.364114 -0.249730 -0.212063 -0.251028 -0.234350 -0.231790 -0.536902 0.260036 0.254023 0.259036 0.280005 0.237166 0.234371 0.236328 0.237884 0.238620 0.233937 0.213446 0.248800 0.00000 -9.92428 -9.92400 -9.92174 -9.92041 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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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.77097 -18.75356 -9.99160 -9.96905 -9.93158 -9.92428 -9.92400 -9.92174 -9.92041 -9.92040 -9.92000 -9.91827 -9.91735 -9.91555 -9.91535 -9.91418 -0.95269 -0.94232 -0.78976 -0.78376 -0.71088 -0.68816 -0.68542 -0.68399 -0.62186 -0.59383 -0.56419 -0.55525 -0.53933 -0.50619 -0.47947 -0.45848 -0.43620 -0.42829 -0.41650 -0.40908 -0.39983 -0.39590 -0.38802 -0.38384 -0.38205 -0.36210 -0.35367 -0.33936 -0.33289 -0.32854 -0.32097 -0.31223 -0.30696 -0.28851 -0.24100 -0.23741 -0.23583 -0.22559 -0.21154 -0.20268 -0.10154 -0.05504 -0.04818 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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 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 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 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 1.13231 0.85945 0.93930 0.91070 1.33459 0.94249 1.15631 0.46307 0.14896 0.40567 1.13254 0.85914 0.97431 0.88127 1.34988 1.04047 0.97162 0.45214 0.23193 0.33601 1.17434 0.81380 0.75036 0.46809 0.88979 0.90086 0.82142 -0.03379 -0.09618 0.12770 1.17437 0.81388 0.75358 0.45888 0.90217 0.86416 0.83659 -0.09398 -0.02864 0.02969 1.17460 0.81369 0.78791 0.39836 0.93330 0.83674 0.70071 0.05591 0.07157 0.17750 1.17447 0.81383 0.76895 0.37250 0.92776 0.78937 0.80204 0.02636 0.02251 0.12768 1.17440 0.81397 0.75449 0.55230 0.92658 0.88527 0.79452 0.12903 0.08970 0.23099 1.17438 0.81404 0.75189 0.54732 0.90777 0.89833 0.81361 0.15010 0.06968 0.22838 1.17441 0.81396 0.75529 0.56858 0.94051 0.84149 0.82149 0.12424 0.13355 0.17099 1.17441 0.81400 0.75546 0.56167 0.90935 0.86908 0.82407 0.03871 0.19522 0.21968 1.17439 0.81416 0.75295 0.53108 0.89581 0.91434 0.80087 -0.00349 0.17148 0.20191 1.17443 0.81413 0.75747 0.53290 0.92177 0.89340 0.78248 0.11744 0.04197 0.17165 1.17441 0.81414 0.75530 0.52464 0.90796 0.86580 0.83296 -0.03432 0.19590 0.19876 1.17441 0.81414 0.75495 0.53339 0.93171 0.85157 0.82289 0.10906 0.08493 0.15202 1.17445 0.81413 0.75897 0.53607 0.93316 0.84890 0.80974 0.11730 0.10873 0.12712 1.17439 0.81428 0.74876 0.69524 0.94106 0.76923 0.91082 0.17388 0.10881 0.18363 0.51472 0.22364 0.51176 0.23920 0.51410 0.22134 0.51056 0.21577 0.51527 0.25143 0.51524 0.25297 0.51538 0.25276 0.51537 0.25172 0.51540 0.25149 0.51411 0.25703 0.51364 0.28088 0.50733 0.22651 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.292825 -0.229325 0.183615 0.289310 0.049711 0.174520 -0.351266 -0.355498 -0.344529 -0.361650 -0.253510 -0.207649 -0.235555 -0.229058 -0.228562 -0.520104 0.261639 0.249034 0.264560 0.273673 0.233302 0.231785 0.231868 0.232905 0.233108 0.228866 0.205476 0.266159 0.00000 -8.35878683e-02 -1.00706233e+00 -8.37507276e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.2125 -2.5597 -0.2129 2.5773 -72.4743 -87.3130 -96.8104 -3.7825 -0.6836 -1.6418 13.0583 -1.7805 -11.2779 -3.7825 -0.6836 -1.6418 14.7497 -13.0274 -29.8251 -20.7808 -12.7809 -5.7309 8.6919 -12.5890 -3.9690 -13.0267 -3208.6401 -1197.5395 -369.2988 170.4536 0.8503 158.7363 26.4361 83.9460 -11.3982 -743.5084 -702.9972 -274.3441 -41.4468 52.2602 70.9485 0 -690.2120413 6.503E-9 2.659E-5 9.7085307,-1.323721,-8.3848096,-2.8121621,-0.5082234,-1.2206698 C01 [X(C14H12O2)] -0.0835879 -1.0070623 -0.0837507 @ -0.000041959 0.000052871 -0.000030889 0.000001130 -0.000063536 0.000000983 -0.000072106 0.000055755 0.000022176 0.000057772 -0.000045369 -0.000031720 -0.000034590 0.000092547 0.000043331 0.000062456 -0.000039136 -0.000023326 0.000035016 0.000004866 -0.000024966 0.000011361 0.000017485 0.000008230 0.000002014 0.000017779 -0.000000537 -0.000037839 -0.000002362 0.000010661 -0.000022780 -0.000009017 -0.000000529 -0.000010318 -0.000023138 -0.000001244 -0.000005287 -0.000009504 0.000010978 0.000008602 0.000001598 -0.000002104 0.000003736 -0.000004871 -0.000006457 0.000058999 -0.000065364 0.000037515 -0.000026581 0.000000703 -0.000006104 -0.000000030 -0.000003752 0.000001985 0.000015277 -0.000005602 0.000009106 0.000009247 -0.000001601 -0.000001100 -0.000006297 0.000001812 -0.000001921 -0.000000745 0.000003722 0.000000034 0.000003396 -0.000002058 -0.000002109 0.000000505 -0.000006697 0.000001603 -0.000001012 -0.000004975 -0.000000285 -0.000008437 0.000013888 -0.000002171 -0.000000350 0.000010053 -0.000004757 -0.000001182 0.000013902 -0.000006382 200.14859999999993 AuxInfo=1/0/N:16,15,13,14,11,12,9,10,7,8,4,3,6,5,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s6;s4;s4;s7;s8s11;s9;s10;s13s14;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000075702 EM64L-G09RevD.01 9-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C14H12O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 200.14859999999993 0 1 AuxInfo=1/0/N:16,15,13,14,11,12,9,10,7,8,4,3,6,5,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s6;s4;s4;s7;s8s11;s9;s10;s13s14;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-3951.inp" -scrdir="/scratch/" chk=000075702-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000075702 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000110 0.000043 0.028264 0.008027 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.843758e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 995.5290042349 184 432 184 56 56 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 28 28 28 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,13,14,11,12,9,10,7,8,4,3,6,5,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s6;s4;s4;s7;s8s11;s9;s10;s13s14;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.973217 0.000000 2.461057 2.410494 0.000000 4.172587 2.407748 2.597875 0.000000 2.929971 1.270727 1.506124 1.502169 0.000000 1.409063 3.020647 1.426511 3.796514 2.554025 0.000000 3.741368 3.553525 1.421530 3.136149 2.538207 2.448115 0.000000 2.431957 4.365659 2.464026 4.994850 3.847744 1.414058 2.819772 0.000000 4.696258 3.681511 3.041335 1.421182 2.560997 4.175249 3.211646 5.150127 0.000000 5.229036 2.843971 3.859811 1.421852 2.511104 5.026985 4.377991 6.290198 2.453421 0.000000 4.237412 4.746890 2.466344 4.517949 3.838623 2.832363 1.410746 2.447608 4.415958 5.786166 0.000000 3.726406 5.073992 2.846754 5.289486 4.349358 2.451010 2.443561 1.411790 5.255186 6.610399 1.414728 0.000000 6.037330 4.844323 4.445244 2.456069 3.848085 5.579089 4.470927 6.518855 1.411951 2.827397 5.610847 6.538759 0.000000 6.460653 4.242260 5.037262 2.455858 3.813300 6.239915 5.364481 7.449089 2.830356 1.408026 6.736098 7.665334 2.451496 0.000000 6.806782 5.071171 5.275402 2.836462 4.337539 6.472892 5.404439 7.549215 2.448980 2.446621 6.663220 7.636622 1.414278 1.417043 0.000000 1.480004 3.140324 3.401153 5.017758 3.624058 2.448163 4.658148 3.252500 5.822174 5.830999 5.124391 4.546126 7.155543 7.162761 7.743164 0.000000 4.628998 3.794631 2.176028 2.873988 2.734518 3.440010 1.095747 3.915502 2.886517 3.940773 2.174291 3.436369 3.946001 4.764382 4.767813 5.503529 0.000000 2.634606 5.076174 3.445692 5.908537 4.714987 2.163157 3.914327 1.095290 6.069746 7.181052 3.447577 2.189030 7.428092 8.358198 8.468064 3.241152 5.010049 0.000000 4.319006 4.013294 2.706557 2.182517 2.786087 3.659352 2.746965 4.429376 1.094860 3.446013 3.726784 4.464466 2.176897 3.925026 3.440811 5.601035 2.678797 5.323505 0.000000 5.269444 2.504014 4.135809 2.166142 2.676219 5.195844 4.793476 6.509405 3.435317 1.095122 6.191041 6.931291 3.922142 2.188208 3.448774 5.591690 4.440310 7.350938 4.336570 0.000000 5.332155 5.655355 3.455052 5.196824 4.710265 3.927367 2.175452 3.441665 4.958939 6.396394 1.095019 2.182637 5.992407 7.219667 7.045514 6.195511 2.502384 4.357948 4.287737 6.852693 0.000000 4.604333 6.143164 3.942441 6.361755 5.444752 3.441923 3.438050 2.175750 6.245397 7.688226 2.181625 1.095695 7.478359 8.714041 8.624229 5.335901 4.343632 2.523773 5.394262 8.017473 2.517744 0.000000 6.651396 5.806759 5.095577 3.447800 4.733447 6.139805 4.966476 6.924660 2.176041 3.922802 5.923192 6.837275 1.095479 3.444351 2.179341 7.882155 4.467617 7.802555 2.505522 5.017464 6.194792 7.685356 0.000000 7.326691 4.902517 5.993940 3.448228 4.684398 7.181687 6.342837 8.427155 3.925827 2.174057 7.726421 8.667339 3.443717 1.095473 2.181462 7.897512 5.706529 9.325209 5.020485 2.526811 8.190509 9.723204 4.348910 0.000000 7.862437 6.141908 6.346946 3.932368 5.433333 7.538385 6.403148 8.583688 3.441476 3.439076 7.613995 8.622511 2.179847 2.182476 1.095906 8.815060 5.712307 9.499213 4.345383 4.357329 7.917657 9.580413 2.510195 2.512594 0.000000 2.064099 3.759980 4.290443 5.598420 4.333221 3.331418 5.613614 4.113731 6.381992 6.313262 6.109130 5.475934 7.641968 7.586345 8.177867 1.100519 6.438551 3.929047 6.194987 6.046930 7.194007 6.223768 8.355455 8.270098 9.215190 0.000000 2.141000 3.965924 3.841316 5.822216 4.366558 2.715714 4.891247 3.043331 6.567668 6.705002 5.076578 4.290045 7.946105 8.058824 8.607780 1.108196 5.821068 2.809135 6.239035 6.465378 6.097231 4.910508 8.629259 8.815710 9.692005 1.808327 0.000000 2.119596 2.402087 3.299759 4.599581 3.186396 2.777984 4.550561 3.781928 5.619534 5.219687 5.219118 4.900297 6.917989 6.596909 7.340004 1.103823 5.239862 4.012054 5.584986 4.822153 6.249954 5.777089 7.753720 7.243516 8.415953 1.811750 1.820485 0.000000 C14H12O2 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 0 200.14859999999993 AuxInfo=1/0/N:16,15,13,14,11,12,9,10,7,8,4,3,6,5,2,1/E:(3,4)(7,8)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.1/rA:28OO1C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHH/rB:;;;s2s3s4;s1s3;s3;s6;s4;s4;s7;s8s11;s9;s10;s13s14;s1;s7;s8;s9;s10;s11;s12;s13;s14;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9661838 0.3421852 0.2784889 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 37500 LenC2= 6652 LenP2D= 22374. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 184 RedAO= T EigKep= 6.45D-04 NBF= 184 NBsUse= 184 1.00D-06 EigRej= -1.00D+00 NBFU= 184 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= 28 MxSgA2= 28. 1 Closed 1 0 1 -689.981739601155 -689.968943638469 0.012795962686 -690.116129363049 -0.147185724580 -690.167476724928 -0.051347361879 -690.207260200589 -0.039783475662 -690.211461113186 -0.004200912596 -690.211951427335 -0.000490314149 -690.212006286696 -0.000054859361 -690.212014222146 -0.000007935450 -690.212055002968 -0.000040780822 -690.212054941584 0.000000061384 -690.212055296372 -0.000000354788 -690.212055368927 -0.000000072555 -690.212055416435 -0.000000047508 -690.212055418060 -0.000000001625 -690.212055418142 -0.000000000083 -690.212055418143 0.000000000000 -690.212055418138 0.000000000005 -690.212055418 18 6.867234723573e+02 -3.599131059578e+03 1.226666527568e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=148137116. IVT= 122686 IEndB= 122686 NGot= 402653184 MDV= 257681789 LenX= 257681789 LenY= 257647492 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= 17020 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652716 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=148022794. 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= 17020 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 8.24D-15 1.15D-09 XBig12= 4.41D+02 9.09D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 8.24D-15 1.15D-09 XBig12= 1.23D+02 2.08D+00. 84 vectors produced by pass 2 Test12= 8.24D-15 1.15D-09 XBig12= 6.05D-01 8.99D-02. 84 vectors produced by pass 3 Test12= 8.24D-15 1.15D-09 XBig12= 2.99D-04 1.61D-03. 63 vectors produced by pass 4 Test12= 8.24D-15 1.15D-09 XBig12= 4.61D-08 1.56D-05. 6 vectors produced by pass 5 Test12= 8.24D-15 1.15D-09 XBig12= 3.57D-12 1.44D-07. 3 vectors produced by pass 6 Test12= 8.24D-15 1.15D-09 XBig12= 1.45D-15 3.16D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 408 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 156.52 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 216.488 4.444 160.049 -5.512 -7.603 93.037 377.294 1.307 343.072 -17.144 -32.378 176.749 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1448S Fri Jun 9 15:03:42 2017 -18.77097 -18.75356 -9.99160 -9.96906 -9.93158 -9.92429 -9.92400 -9.92174 -9.92040 -9.92039 -9.92002 -9.91828 -9.91736 -9.91554 -9.91536 -9.91418 -0.95269 -0.94231 -0.78976 -0.78376 -0.71088 -0.68816 -0.68542 -0.68399 -0.62186 -0.59384 -0.56419 -0.55525 -0.53933 -0.50619 -0.47947 -0.45847 -0.43620 -0.42829 -0.41651 -0.40908 -0.39983 -0.39590 -0.38802 -0.38385 -0.38205 -0.36210 -0.35367 -0.33936 -0.33290 -0.32854 -0.32098 -0.31223 -0.30696 -0.28851 -0.24100 -0.23741 -0.23583 -0.22559 -0.21154 -0.20267 -0.10154 -0.05504 -0.04818 -0.04196 -0.00109 0.05301 0.08044 0.09507 0.09787 0.10643 0.11740 0.12257 0.12872 0.13053 0.13769 0.14640 0.14871 0.15458 0.17146 0.17292 0.18687 0.19086 0.19937 0.20848 0.21617 0.22351 0.23340 0.24131 0.25091 0.25899 0.26385 0.27013 0.27133 0.28365 0.28873 0.29454 0.31078 0.31973 0.32492 0.33517 0.33657 0.34695 0.35513 0.35755 0.36713 0.37084 0.37780 0.37994 0.38533 0.39415 0.39895 0.40382 0.41418 0.41775 0.42692 0.42719 0.43569 0.44791 0.45356 0.46424 0.48154 0.50031 0.51736 0.52035 0.53116 0.55239 0.56301 0.59409 0.60114 0.60378 0.61545 0.61800 0.64317 0.65049 0.66643 0.68297 0.70033 0.73072 0.75455 0.77911 0.84812 0.86375 0.87314 0.88081 0.89954 0.90927 0.91465 0.92711 0.94538 0.94800 0.96803 0.97978 1.00073 1.01632 1.04881 1.07381 1.08769 1.09956 1.10914 1.13230 1.14690 1.17950 1.18514 1.20091 1.22097 1.26494 1.29266 1.33165 1.46675 1.48694 1.65999 1.75851 22.25251 22.40317 22.50668 22.53811 22.54506 22.55003 22.57311 22.60055 22.65250 22.66036 22.67314 22.68776 22.76465 22.77177 41.54110 41.57663 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 O O C C C C C C C C C C C C C C H H H H H H H H H H H H -0.292820 -0.229338 0.183425 0.289255 0.049811 0.174606 -0.351221 -0.355497 -0.344551 -0.361730 -0.253465 -0.207621 -0.235581 -0.229008 -0.228546 -0.520135 0.261642 0.249039 0.264571 0.273709 0.233282 0.231776 0.231892 0.232877 0.233111 0.228864 0.205483 0.266169 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 C C C C C C C C C C C C C C -0.292820 -0.229338 0.183425 0.289255 0.049811 0.174606 -0.089578 -0.106458 -0.079980 -0.088022 -0.020183 0.024156 -0.003689 0.003869 0.004565 0.180381 0.00000 1.04353867e-01 -1.00139812e+00 -1.20983526e-01 2.16487760e+02 4.44392587e+00 1.60049166e+02 -5.51243136e+00 -7.60334171e+00 9.30368267e+01 -3.2244 -0.0011 -0.0008 -0.0008 5.3917 7.1436 38.1108 54.2632 67.6223 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 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 38.0965 54.2294 67.6191 98.9435 128.0582 146.5850 165.0226 188.6084 214.5448 258.8697 295.2524 370.7722 403.2209 411.2101 433.8596 443.6995 502.7485 553.1808 579.9254 613.6352 629.7621 682.2554 691.8898 704.4948 761.3107 762.9458 778.8428 807.0575 862.9046 876.5069 912.9375 949.2946 951.8470 959.5746 986.8467 989.4142 993.0083 1007.1796 1024.8826 1035.3959 1083.2734 1094.9149 1110.1430 1149.1298 1152.7317 1171.5404 1174.0503 1187.4379 1202.1267 1258.8672 1278.3182 1317.6225 1365.8853 1386.6056 1413.2496 1434.0432 1435.2366 1452.7832 1468.3196 1477.3105 1482.6683 1542.9059 1574.5992 1590.0895 1599.2824 1608.4724 2964.1245 3072.1926 3124.0519 3128.3790 3129.6305 3138.0781 3139.2418 3150.5177 3153.5054 3159.6476 3167.7967 3169.4403 5.6032 3.9205 4.6793 2.9066 4.3505 4.6014 1.2903 3.0978 4.6516 5.3962 5.2331 4.6588 3.2699 4.8321 4.9791 4.1149 5.3163 3.9295 4.5788 6.4508 6.0914 4.6515 4.7407 1.6434 2.6916 2.7288 1.8749 2.7304 1.2579 1.5119 5.3245 1.6745 1.8696 2.5835 1.3353 5.8224 1.3878 1.3351 2.2270 2.1577 1.5792 2.2431 1.2597 1.7619 1.5383 1.0974 1.0653 1.1472 3.2671 1.6238 3.2123 1.3551 10.8581 9.1682 1.5048 1.9870 1.7856 1.0632 2.2874 2.3230 1.0556 8.7089 6.6708 6.5692 6.3551 6.1225 1.0335 1.0997 1.1032 1.0852 1.0853 1.0896 1.0886 1.0925 1.0943 1.0960 1.1008 1.1012 0.0048 0.0068 0.0126 0.0168 0.0420 0.0583 0.0207 0.0649 0.1261 0.2131 0.2688 0.3773 0.3132 0.4814 0.5522 0.4773 0.7917 0.7085 0.9073 1.4311 1.4234 1.2757 1.3371 0.4806 0.9191 0.9359 0.6701 1.0478 0.5518 0.6844 2.6146 0.8891 0.9980 1.4016 0.7662 3.3582 0.8063 0.7980 1.3782 1.3629 1.0919 1.5844 0.9147 1.3708 1.2043 0.8874 0.8652 0.9531 2.7817 1.5162 3.0928 1.3861 11.9352 10.3857 1.7708 2.4075 2.1671 1.3221 2.9056 2.9871 1.3672 12.2150 9.7447 9.7861 9.5768 9.3327 5.3499 6.1153 6.3438 6.2572 6.2628 6.3217 6.3206 6.3889 6.4118 6.4467 6.5084 6.5175 2.4719 0.1886 1.9046 7.6604 3.1494 4.5486 0.1066 1.0027 3.3828 3.4510 3.3473 6.4677 1.1341 3.5348 1.6692 9.2606 11.0749 6.7207 1.6164 0.1110 34.5393 7.9876 5.9883 80.2168 19.8866 17.0721 54.4408 19.0498 3.0279 3.5564 68.9527 13.1699 12.3929 28.3162 0.3972 1.8902 1.6575 0.9260 3.1576 7.1503 12.8751 32.0309 6.6640 2.8945 3.9023 9.1619 0.1358 16.2883 88.4477 19.5390 260.6924 13.0282 11.3156 3.3289 14.9157 9.8668 13.6460 9.9944 52.0912 12.4542 12.0098 143.9147 45.5314 22.1215 41.4272 14.2196 85.3229 22.7845 22.7397 0.1219 0.4655 6.9340 11.1786 16.8587 17.1802 18.6023 25.2102 19.4960 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 -0.18 0.03 -0.06 0.02 0.10 0.27 0.01 0.04 0.09 0.02 0.01 0.07 0.01 0.05 0.16 -0.06 0.03 -0.03 0.09 0.03 0.13 -0.04 -0.01 -0.11 0.05 0.03 0.08 0.00 -0.06 -0.06 0.11 0.00 0.05 0.04 -0.02 -0.07 0.06 -0.02 -0.03 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