Gaussian 09 GINC-KIMIK2065 CBGUSER 000228016 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 196.15989999999994 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,2,6,4,3,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:30O1CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s2;s1s2s3;;s3;s3;s6s7;s6s8;s4;s4;s11;s12;s6;s13s14;s2;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9069.inp" -scrdir="/scratch/" chk=000228016.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000228016 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 2 3 3 3 4 4 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 15 16 5 4 5 17 18 5 7 8 11 12 9 10 15 9 19 10 20 21 22 13 23 14 24 16 25 16 26 27 28 29 30 1.2136 1.5019 1.5227 1.1161 1.1082 1.4888 1.4015 1.4068 1.4043 1.4028 1.4044 1.4063 1.4927 1.3956 1.0919 1.3927 1.0941 1.088 1.0882 1.396 1.0917 1.3982 1.0876 1.3994 1.0894 1.3978 1.0889 1.0998 1.0979 1.1007 1.0878 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 4 5 5 17 5 5 7 2 2 11 1 1 2 9 9 10 3 3 9 3 3 10 6 6 7 6 6 8 4 4 13 4 4 14 11 11 16 12 12 16 6 6 6 27 27 28 13 13 14 2 2 2 2 2 2 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 15 15 15 16 16 16 5 17 18 17 18 18 7 8 8 11 12 12 2 3 3 10 15 15 9 19 19 10 20 20 7 21 21 8 22 22 13 23 23 14 24 24 16 25 25 16 26 26 27 28 29 28 29 29 14 30 30 112.1254 108.6543 111.8918 108.4291 110.2715 105.1603 122.6382 117.9868 119.3652 119.9992 120.223 119.7674 120.1147 121.7133 118.142 119.4734 120.7002 119.8251 120.3035 120.2867 119.4045 120.464 119.1124 120.423 120.2915 120.0309 119.6771 120.0936 119.9808 119.9245 119.9871 119.8244 120.1884 119.9053 120.3838 119.709 120.2471 119.7835 119.9693 120.3001 119.7464 119.9536 111.558 112.9839 110.9886 107.0018 107.0097 106.9757 119.792 120.0661 120.1419 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 17 17 18 18 4 4 17 17 18 18 7 7 8 8 5 5 8 8 5 5 7 7 2 2 12 12 2 2 11 11 10 10 15 15 9 9 15 15 9 9 9 10 10 10 3 3 19 19 3 3 20 20 4 4 23 23 4 4 24 24 11 11 25 25 12 12 26 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 15 15 15 15 15 15 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 16 11 12 11 12 11 12 1 3 1 3 1 3 1 2 1 2 9 19 9 19 10 20 10 20 13 23 13 23 14 24 14 24 7 21 7 21 8 22 8 22 27 28 29 27 28 29 6 21 6 21 6 22 6 22 16 25 16 25 16 26 16 26 14 30 14 30 13 30 13 30 -49.6789 131.4995 70.1519 -108.6697 -174.1819 6.9965 97.0349 -84.9245 -22.9273 155.1133 -137.5683 40.4723 -156.7935 25.1989 22.0658 -155.9418 179.5961 0.437 0.7519 -178.4072 179.9763 -0.2881 -1.1259 178.6097 -179.2036 0.7125 -0.3766 179.5394 179.0608 -0.4491 0.2365 -179.2735 -0.4446 179.2935 179.9795 -0.2823 0.0729 -179.5325 179.6525 0.0471 -127.2704 -6.6681 113.4905 53.1552 173.7575 -66.0838 0.0283 -179.7108 179.1948 -0.5443 0.7152 -179.6791 -179.0169 0.5888 0.2203 -179.8551 -179.6955 0.2291 0.0605 -179.8714 179.5739 -0.3581 0.077 179.963 -179.8474 0.0385 -0.2179 179.8962 179.7139 -0.172 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 162 180 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7053 LenP2D= 23605. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 6.97D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 162 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00243 0.00617 0.00765 0.00862 0.01523 0.01540 0.01698 0.02018 0.02052 0.02056 0.02078 0.02086 0.02090 0.02098 0.02104 0.02107 0.02110 0.02115 0.02115 0.02123 0.02124 0.02151 0.03453 0.05112 0.06267 0.07165 0.07289 0.09934 0.12979 0.15531 0.15985 0.15999 0.16000 0.16000 0.16000 0.16000 0.16000 0.16006 0.16020 0.16036 0.16168 0.20990 0.21997 0.22012 0.22029 0.23237 0.23479 0.23943 0.24282 0.24911 0.25019 0.25112 0.27389 0.30955 0.31842 0.32365 0.32886 0.33245 0.33624 0.33730 0.33942 0.34342 0.34439 0.34639 0.34896 0.34962 0.35030 0.35057 0.35099 0.35260 0.36855 0.41433 0.41595 0.41653 0.41724 0.44866 0.45119 0.45298 0.45641 0.45880 0.45960 0.46387 0.49557 0.79037 RFO step: Lambda=-7.99951370D-07. 1 2 3 0.00156154 0.00000181 0.00000000 0.00000249 0.00000233 0.00000233 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 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 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 2.39778 2.89442 2.90751 2.08849 2.08821 2.83028 2.68280 2.68943 2.68150 2.67878 2.68048 2.68907 2.86679 2.66569 2.06776 2.65425 2.06967 2.07171 2.07280 2.66842 2.07197 2.67154 2.07434 2.67332 2.07096 2.67118 2.07115 2.08961 2.08438 2.09153 2.07053 1.96369 1.91433 1.91741 1.84861 1.93631 1.88053 2.14720 2.06726 2.06872 2.09868 2.11076 2.07352 2.08132 2.10890 2.09282 2.06215 2.11556 2.10545 2.10320 2.10092 2.07896 2.10701 2.05819 2.11797 2.11377 2.08172 2.08769 2.11152 2.08172 2.08995 2.10384 2.08366 2.09568 2.10706 2.08804 2.08800 2.09971 2.08962 2.09385 2.09621 2.09151 2.09546 1.94262 1.94901 1.93739 1.88514 1.86621 1.88005 2.08602 2.09902 2.09815 -0.89045 2.27419 1.16234 -1.95621 -3.05692 0.10772 1.76582 -1.35808 -0.32549 2.83380 -2.36139 0.79790 -3.10557 0.01803 0.03911 -3.12047 -3.13796 0.01942 0.00055 -3.12526 3.13631 -0.00286 -0.00234 -3.14151 -3.12080 0.01959 -0.00176 3.13862 3.11782 -0.00983 -0.00105 -3.12871 0.00007 3.13867 -3.13343 0.00516 -0.00187 3.14002 3.13168 -0.00961 -2.22301 -0.11465 1.98363 0.92686 3.03523 -1.14967 0.00057 -3.13802 3.12657 -0.01202 0.00305 -3.13885 -3.14105 0.00024 0.00206 -3.14119 -3.13832 0.00162 0.00359 -3.13628 3.13124 -0.00862 0.00048 3.14023 -3.13946 0.00029 -0.00328 3.14016 3.13658 -0.00316 -0.00006 -0.00015 0.00020 -0.00001 -0.00003 0.00022 0.00001 0.00001 0.00007 -0.00007 -0.00001 0.00008 0.00006 0.00003 0.00000 0.00006 -0.00002 0.00005 0.00003 0.00003 0.00002 0.00002 0.00007 0.00004 0.00001 0.00002 0.00001 0.00001 0.00002 0.00000 0.00003 0.00030 -0.00006 -0.00003 -0.00010 -0.00022 0.00010 -0.00006 0.00003 0.00003 -0.00005 0.00008 -0.00004 0.00005 0.00005 -0.00011 -0.00005 0.00000 0.00005 -0.00001 -0.00001 0.00003 -0.00004 0.00003 0.00001 0.00004 -0.00003 -0.00001 0.00003 -0.00002 -0.00001 0.00003 -0.00001 -0.00002 0.00003 -0.00003 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00002 0.00000 -0.00002 -0.00004 -0.00001 0.00004 0.00001 0.00003 -0.00002 0.00002 0.00000 -0.00003 -0.00003 -0.00001 -0.00001 0.00006 0.00006 0.00001 -0.00001 -0.00002 -0.00004 0.00003 0.00001 -0.00002 0.00000 -0.00002 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00042 -0.00012 0.00023 0.00005 0.00006 0.00035 -0.00003 0.00000 0.00004 0.00004 0.00002 0.00001 -0.00007 0.00004 -0.00001 0.00007 0.00002 0.00001 0.00001 0.00001 0.00003 0.00000 0.00003 0.00003 0.00002 0.00004 0.00002 0.00004 0.00006 0.00005 0.00001 0.00050 -0.00019 0.00024 -0.00014 -0.00029 -0.00016 0.00015 -0.00019 0.00004 -0.00021 0.00023 -0.00002 0.00029 0.00001 -0.00035 0.00002 0.00004 -0.00006 -0.00004 -0.00001 0.00004 0.00000 0.00016 -0.00016 0.00002 0.00002 -0.00004 -0.00004 0.00005 0.00000 0.00003 0.00005 -0.00008 0.00001 0.00001 -0.00002 -0.00002 0.00002 0.00001 0.00001 -0.00001 0.00000 0.00005 0.00006 0.00007 -0.00007 -0.00003 -0.00008 0.00000 -0.00001 0.00001 0.00012 0.00022 0.00013 0.00023 -0.00004 0.00007 -0.00026 -0.00053 -0.00022 -0.00049 0.00020 -0.00006 0.00149 0.00176 0.00153 0.00180 0.00001 0.00023 -0.00003 0.00020 -0.00016 -0.00011 -0.00013 -0.00007 -0.00008 0.00001 -0.00018 -0.00008 -0.00002 0.00015 0.00008 0.00026 -0.00003 -0.00013 -0.00003 -0.00012 -0.00013 -0.00010 -0.00013 -0.00010 -0.00007 -0.00008 -0.00010 -0.00006 -0.00008 -0.00010 0.00011 0.00021 -0.00012 -0.00002 0.00021 0.00018 0.00015 0.00013 0.00015 0.00009 0.00005 0.00000 0.00004 0.00011 -0.00013 -0.00007 -0.00002 -0.00006 0.00003 -0.00001 -0.00007 -0.00003 -0.00014 -0.00010 0.00000 -0.00045 0.00046 -0.00001 -0.00008 0.00040 -0.00004 0.00000 0.00013 -0.00022 -0.00007 0.00015 0.00018 0.00004 0.00002 0.00008 -0.00008 0.00010 0.00005 0.00005 0.00001 0.00003 0.00011 0.00004 0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00004 0.00004 0.00095 0.00034 -0.00015 -0.00024 -0.00153 0.00064 -0.00034 0.00027 0.00007 -0.00012 0.00028 -0.00016 0.00009 0.00030 -0.00038 -0.00019 0.00000 0.00018 -0.00001 -0.00009 0.00012 -0.00015 0.00001 0.00014 0.00011 -0.00011 0.00000 0.00017 -0.00013 -0.00004 0.00013 -0.00005 -0.00008 0.00009 -0.00014 0.00005 -0.00006 0.00006 -0.00001 0.00008 -0.00007 -0.00001 -0.00009 -0.00017 -0.00009 0.00020 0.00004 0.00013 -0.00009 0.00010 -0.00001 -0.00066 -0.00093 -0.00015 -0.00041 0.00075 0.00049 0.00323 0.00239 0.00243 0.00158 0.00259 0.00175 -0.00291 -0.00205 -0.00296 -0.00210 0.00074 0.00012 0.00080 0.00017 -0.00022 -0.00036 -0.00027 -0.00040 0.00032 -0.00021 0.00059 0.00006 0.00002 -0.00038 -0.00024 -0.00064 -0.00011 0.00008 0.00003 0.00022 0.00064 -0.00005 0.00050 -0.00019 -0.00060 -0.00052 -0.00053 -0.00045 -0.00037 -0.00038 -0.00061 -0.00080 0.00000 -0.00019 -0.00045 0.00024 -0.00031 0.00038 -0.00058 -0.00023 -0.00004 0.00030 -0.00012 -0.00022 0.00028 0.00018 0.00021 0.00040 -0.00013 0.00006 0.00013 -0.00006 0.00024 0.00004 -0.00042 -0.00057 0.00069 0.00003 -0.00002 0.00075 -0.00007 0.00000 0.00017 -0.00018 -0.00005 0.00016 0.00011 0.00008 0.00001 0.00015 -0.00006 0.00011 0.00007 0.00006 0.00004 0.00004 0.00015 0.00007 0.00003 0.00003 0.00002 0.00003 0.00006 0.00001 0.00006 0.00146 0.00015 0.00009 -0.00039 -0.00182 0.00048 -0.00019 0.00008 0.00011 -0.00033 0.00051 -0.00018 0.00040 0.00033 -0.00072 -0.00017 0.00004 0.00013 -0.00005 -0.00010 0.00016 -0.00015 0.00017 -0.00002 0.00013 -0.00009 -0.00003 0.00013 -0.00009 -0.00004 0.00016 -0.00001 -0.00016 0.00010 -0.00013 0.00003 -0.00008 0.00008 0.00000 0.00009 -0.00008 -0.00001 -0.00004 -0.00012 -0.00002 0.00013 0.00000 0.00005 -0.00009 0.00008 0.00001 -0.00054 -0.00070 -0.00002 -0.00018 0.00071 0.00055 0.00297 0.00186 0.00221 0.00110 0.00279 0.00169 -0.00141 -0.00029 -0.00143 -0.00030 0.00075 0.00036 0.00077 0.00037 -0.00038 -0.00046 -0.00040 -0.00048 0.00024 -0.00019 0.00041 -0.00003 0.00000 -0.00022 -0.00016 -0.00038 -0.00014 -0.00005 0.00001 0.00010 0.00051 -0.00015 0.00036 -0.00030 -0.00066 -0.00061 -0.00063 -0.00051 -0.00045 -0.00048 -0.00050 -0.00059 -0.00012 -0.00021 -0.00024 0.00042 -0.00016 0.00051 -0.00043 -0.00014 0.00001 0.00030 -0.00007 -0.00011 0.00015 0.00011 0.00019 0.00034 -0.00010 0.00005 0.00006 -0.00009 0.00010 -0.00005 2.39736 2.89385 2.90820 2.08853 2.08819 2.83103 2.68273 2.68943 2.68167 2.67860 2.68043 2.68923 2.86690 2.66577 2.06778 2.65439 2.06960 2.07182 2.07287 2.66848 2.07201 2.67158 2.07449 2.67339 2.07099 2.67121 2.07117 2.08964 2.08444 2.09154 2.07058 1.96515 1.91448 1.91750 1.84822 1.93448 1.88100 2.14701 2.06734 2.06883 2.09836 2.11127 2.07334 2.08172 2.10924 2.09211 2.06199 2.11560 2.10557 2.10315 2.10082 2.07912 2.10687 2.05836 2.11795 2.11389 2.08163 2.08766 2.11165 2.08164 2.08990 2.10401 2.08366 2.09552 2.10716 2.08791 2.08803 2.09963 2.08970 2.09385 2.09630 2.09144 2.09545 1.94258 1.94889 1.93737 1.88526 1.86622 1.88011 2.08593 2.09910 2.09816 -0.89099 2.27349 1.16232 -1.95639 -3.05621 0.10827 1.76879 -1.35621 -0.32328 2.83490 -2.35860 0.79959 -3.10699 0.01775 0.03768 -3.12078 -3.13721 0.01978 0.00131 -3.12488 3.13593 -0.00332 -0.00274 3.14120 -3.12056 0.01940 -0.00136 3.13860 3.11782 -0.01006 -0.00121 -3.12909 -0.00007 3.13862 -3.13342 0.00526 -0.00136 3.13987 3.13204 -0.00991 -2.22368 -0.11525 1.98300 0.92636 3.03478 -1.15015 0.00007 -3.13861 3.12645 -0.01223 0.00280 -3.13843 -3.14121 0.00074 0.00163 -3.14133 -3.13831 0.00192 0.00351 -3.13639 3.13139 -0.00851 0.00067 3.14057 -3.13956 0.00034 -0.00322 3.14007 3.13668 -0.00321 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000300 0.000050 0.006324 0.001561 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.485884e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 1 2 2 2 2 3 3 3 4 4 6 6 6 7 7 8 8 9 10 11 11 12 12 13 13 14 14 15 15 15 16 5 4 5 17 18 5 7 8 11 12 9 10 15 9 19 10 20 21 22 13 23 14 24 16 25 16 26 27 28 29 30 1.2688 1.5317 1.5386 1.1052 1.105 1.4977 1.4197 1.4232 1.419 1.4176 1.4184 1.423 1.517 1.4106 1.0942 1.4046 1.0952 1.0963 1.0969 1.4121 1.0964 1.4137 1.0977 1.4147 1.0959 1.4135 1.096 1.1058 1.103 1.1068 1.0957 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 = 0.0|-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 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 4 4 4 5 5 17 5 5 7 2 2 11 1 1 2 9 9 10 3 3 9 3 3 10 6 6 7 6 6 8 4 4 13 4 4 14 11 11 16 12 12 16 6 6 6 27 27 28 13 13 14 2 2 2 2 2 2 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 15 15 15 16 16 16 5 17 18 17 18 18 7 8 8 11 12 12 2 3 3 10 15 15 9 19 19 10 20 20 7 21 21 8 22 22 13 23 23 14 24 24 16 25 25 16 26 26 27 28 29 28 29 29 14 30 30 112.511 109.683 109.8593 105.9174 110.9422 107.7463 123.0256 118.4454 118.5287 120.2457 120.9374 118.804 119.2509 120.8313 119.9099 118.1527 121.2125 120.6331 120.5044 120.3736 119.1159 120.7231 117.9259 121.3509 121.1099 119.274 119.6159 120.981 119.2739 119.7451 120.5414 119.385 120.0736 120.7256 119.6359 119.6337 120.3047 119.7263 119.969 120.104 119.8347 120.0612 111.3039 111.6698 111.0041 108.0104 106.9261 107.7191 119.5199 120.265 120.215 -DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-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 D61 D62 D63 D64 D65 D66 D67 D68 D69 5 5 17 17 18 18 4 4 17 17 18 18 7 7 8 8 5 5 8 8 5 5 7 7 2 2 12 12 2 2 11 11 10 10 15 15 9 9 15 15 9 9 9 10 10 10 3 3 19 19 3 3 20 20 4 4 23 23 4 4 24 24 11 11 25 25 12 12 26 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 7 7 7 7 8 8 8 8 11 11 11 11 12 12 12 12 9 9 9 9 10 10 10 10 15 15 15 15 15 15 9 9 9 9 10 10 10 10 13 13 13 13 14 14 14 14 16 16 16 16 16 16 16 11 12 11 12 11 12 1 3 1 3 1 3 1 2 1 2 9 19 9 19 10 20 10 20 13 23 13 23 14 24 14 24 7 21 7 21 8 22 8 22 27 28 29 27 28 29 6 21 6 21 6 22 6 22 16 25 16 25 16 26 16 26 14 30 14 30 13 30 13 -51.0192 130.3013 66.5969 -112.0826 -175.1485 6.172 101.1739 -77.812 -18.6494 162.3648 -135.2978 45.7163 -177.9363 1.0333 2.2406 -178.7898 -179.7917 1.113 0.0313 -179.0641 179.6972 -0.1639 -0.134 180.0049 -178.8086 1.1225 -0.1011 179.83 178.638 -0.5635 -0.0602 -179.2617 0.0042 179.8325 -179.5324 0.2959 -0.1074 179.9098 179.4321 -0.5508 -127.3694 -6.5689 113.6538 53.1054 173.9059 -65.8714 0.0327 -179.7951 179.1393 -0.6884 0.1745 -179.8427 -179.9692 0.0136 0.1178 -179.9767 -179.8127 0.0927 0.2055 -179.6956 179.407 -0.4941 0.0276 179.9217 -179.8776 0.0165 -0.1879 179.918 179.713 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,2,6,4,3,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:30O1CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s2;s1s2s3;;s3;s3;s6s7;s6s8;s4;s4;s11;s12;s6;s13s14;s2;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.376131 0.000000 2.364059 2.583341 0.000000 3.266669 1.501910 3.335173 0.000000 1.213607 1.522742 1.488761 2.509426 0.000000 5.020157 5.222731 2.811142 5.730476 4.299041 0.000000 3.606622 3.017697 1.401496 3.348649 2.535987 2.428419 0.000000 2.828187 3.822688 1.406796 4.683874 2.482165 2.425172 2.424239 0.000000 4.769229 4.396675 2.426054 4.688941 3.808501 1.404388 1.395600 2.795671 0.000000 4.210520 4.982770 2.430108 5.720527 3.772329 1.406301 2.800338 1.392717 2.427645 0.000000 3.329111 2.517288 3.916916 1.404269 2.993907 6.314726 4.112327 5.104538 5.392894 6.185154 0.000000 4.587823 2.518869 4.153402 1.402813 3.669071 6.109690 3.701143 5.558850 4.863637 6.393456 2.428151 0.000000 4.667556 3.799768 5.056225 2.424956 4.324662 7.156805 4.997282 6.243484 6.139883 7.194073 1.396007 2.798494 0.000000 5.633329 3.801947 5.243449 2.424577 4.816990 6.980309 4.668725 6.621516 5.685322 7.376305 2.797108 1.398184 2.419875 0.000000 6.482428 6.682981 4.303855 7.129817 5.791535 1.492732 3.799009 3.788883 2.518163 2.508795 7.704727 7.381014 8.445178 8.155186 0.000000 5.669681 4.304621 5.627983 2.802806 5.084841 7.461753 5.238767 6.921874 6.272729 7.737505 2.423910 2.425009 1.399409 1.397758 8.656029 0.000000 2.519603 1.116120 3.465750 2.138649 2.153842 6.184187 4.089894 4.529397 5.454118 5.789028 2.877992 3.160318 4.165062 4.364733 7.655846 4.771540 0.000000 3.181507 1.108197 2.744814 2.173707 2.171675 5.034996 2.888743 3.965174 4.145535 4.954320 3.445930 2.631205 4.597011 4.026075 6.423696 4.830866 1.766568 0.000000 3.933055 2.700839 2.167951 2.665049 2.772602 3.413528 1.091909 3.418136 2.153212 3.892123 3.582272 2.715115 4.328519 3.648679 4.669919 4.359096 3.812025 2.523051 0.000000 2.530625 4.116119 2.161912 5.103160 2.662030 3.420333 3.411420 1.094111 3.889631 2.163324 5.379963 6.152870 6.595864 7.240473 4.670486 7.435442 4.590413 4.400312 4.317312 0.000000 5.716880 5.037559 3.409216 5.117321 4.686038 2.164625 2.152942 3.883668 1.088042 3.415649 5.866308 5.002129 6.428469 5.656780 2.732460 6.335929 6.128038 4.689020 2.470423 4.977564 0.000000 4.876059 5.929760 3.415151 6.730635 4.634843 2.165940 3.888528 2.153119 3.415169 1.088197 7.124305 7.460688 8.146210 8.443998 2.715466 8.756376 6.652722 5.922462 4.980291 2.489628 4.317362 0.000000 2.696161 2.721246 3.855196 2.165301 2.766680 6.380597 4.390147 4.835734 5.665805 6.019581 1.091658 3.416897 2.161756 3.888755 7.802483 3.413944 2.881892 3.797071 4.112017 4.903644 6.296267 6.857603 0.000000 5.007330 2.732678 4.283111 2.166568 3.965914 6.024956 3.692100 5.667435 4.747029 6.405472 3.417041 1.087569 3.886015 2.155215 7.233852 3.407462 3.374255 2.380952 2.691486 6.326979 4.797215 7.477392 4.319525 0.000000 5.128846 4.671338 5.747806 3.411374 4.997580 7.801702 5.796450 6.808941 6.885053 7.760570 2.155545 3.887866 1.089372 3.407480 9.061909 2.160588 4.944032 5.558478 5.234227 7.066645 7.205040 8.646534 2.486064 4.975381 0.000000 6.634020 4.673867 6.039357 3.410318 5.743299 7.512657 5.287033 7.417903 6.152085 8.060071 3.886029 2.156735 3.407218 1.088926 8.577286 2.158566 5.240660 4.703940 4.212924 8.112830 5.943613 9.141690 4.977669 2.477469 4.307572 0.000000 6.909454 7.185450 4.815504 7.808409 6.271762 2.155042 4.476466 4.119440 3.291284 2.789029 8.460318 8.094547 9.299807 8.972750 1.099778 9.539093 8.086096 6.842463 5.389665 4.872154 3.565274 2.695097 8.508427 7.860359 9.944243 9.395228 0.000000 7.137240 7.012631 4.842889 7.320664 6.316038 2.171066 4.040344 4.593595 2.648888 3.439578 7.968230 7.364553 8.592151 8.040666 1.097907 8.627629 8.039724 6.661104 4.718754 5.561885 2.404394 3.785681 8.206531 7.141907 9.257043 8.329902 1.766646 0.000000 6.826901 7.279828 4.807779 7.634777 6.263529 2.148707 4.412366 4.166321 3.206954 2.866645 8.034313 7.963035 8.701573 8.639267 1.100739 8.988307 8.250554 7.158779 5.293734 4.942735 3.429162 2.842642 8.057795 7.939549 9.206000 9.102286 1.769012 1.767121 0.000000 6.686374 5.392406 6.623895 3.890596 6.137993 8.292314 6.161979 7.887719 7.092832 8.638552 3.408966 3.410688 2.160310 2.159630 9.407182 1.087791 5.836348 5.898638 5.277097 8.417757 7.055781 9.647208 4.311435 4.304636 2.488573 2.487686 10.337507 9.313637 9.681794 0.000000 1.0078786 0.2960344 0.2535338 -9.91075 -9.90810 -9.90695 -9.90598 -9.90469 -9.90345 -9.90335 -9.90287 -9.90244 -9.89930 -9.89484 -0.97740 -0.79509 -0.78802 -0.72713 -0.71021 -0.68574 -0.68005 -0.65078 -0.62774 -0.55701 -0.55525 -0.55045 -0.53219 -0.50121 -0.46877 -0.44581 -0.42821 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5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|29 H 1S|2S|30 H 1S|2S 1.13244 0.85922 0.97244 0.84533 1.26225 1.08812 1.05544 0.41471 0.29320 0.25771 1.17419 0.81409 0.72078 0.71688 0.89014 0.90274 0.92264 0.14801 0.18507 0.20447 1.17432 0.81385 0.75457 0.43899 0.90337 0.82322 0.90307 -0.07367 0.13033 -0.18011 1.17437 0.81398 0.75845 0.35921 0.82167 0.90954 0.86631 0.06506 -0.21321 -0.06237 1.17456 0.81372 0.79345 0.33958 0.88851 0.80486 0.80086 0.09203 0.08209 0.11577 1.17441 0.81400 0.76310 0.36487 0.90741 0.77776 0.89743 -0.11719 0.11033 -0.16319 1.17436 0.81389 0.75490 0.55777 0.93893 0.77935 0.90695 0.14370 0.21542 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2.509825 2.460771 2.443539 0.000000 4.865696 4.452682 2.457318 4.764053 3.849753 1.418449 1.410620 2.815644 0.000000 4.235282 5.085563 2.457796 5.662580 3.810308 1.422996 2.819083 1.404566 2.437543 0.000000 3.466850 2.559112 3.905341 1.418989 3.061178 6.271287 4.288173 4.920066 5.498899 6.000992 0.000000 4.703898 2.566685 4.176098 1.417550 3.722070 6.132109 3.797065 5.529656 4.935403 6.360151 2.441579 0.000000 4.824694 3.860602 5.048174 2.458428 4.408166 7.075353 5.216375 6.008516 6.269804 6.939338 1.412066 2.819663 0.000000 5.781182 3.868337 5.264410 2.460866 4.893719 6.956490 4.824780 6.521178 5.785984 7.256417 2.823688 1.413718 2.443336 0.000000 6.587392 6.813862 4.381154 7.158050 5.877859 1.517038 3.857583 3.849421 2.558052 2.554651 7.660990 7.412458 8.346760 8.123385 0.000000 5.835160 4.378445 5.637434 2.846975 5.175521 7.393170 5.451190 6.732991 6.402398 7.519862 2.451765 2.449750 1.414658 1.413529 8.566485 0.000000 2.487051 1.105182 3.484997 2.169727 2.126349 6.280900 4.083421 4.620645 5.487539 5.893066 2.903374 3.231637 4.216803 4.451095 7.783275 4.851439 0.000000 3.230397 1.105031 2.839709 2.171872 2.191740 5.219383 2.847766 4.199291 4.189873 5.198250 3.463471 2.644495 4.629321 4.055561 6.640149 4.870412 1.785219 0.000000 4.065168 2.682517 2.187171 2.908089 2.806670 3.445419 1.094213 3.442634 2.165464 3.913099 3.985020 2.934205 4.834093 4.015898 4.722568 4.852514 3.755614 2.269596 0.000000 2.466165 4.205444 2.164472 4.990306 2.672424 3.460133 3.426354 1.095220 3.910656 2.184722 5.092462 6.086271 6.237577 7.076207 4.737802 7.145136 4.689719 4.663901 4.337147 0.000000 5.834757 5.082845 3.446904 5.241017 4.733945 2.175929 2.172602 3.911936 1.096300 3.432745 6.068599 5.116929 6.692498 5.847123 2.761832 6.597424 6.146961 4.668253 2.484842 5.006913 0.000000 4.883208 6.050080 3.448816 6.646954 4.678404 2.180489 3.915959 2.169034 3.432546 1.096880 6.866738 7.407544 7.784071 8.269332 2.754504 8.442955 6.784071 6.217789 5.009975 2.518652 4.340662 0.000000 2.830585 2.753262 3.837749 2.177736 2.831338 6.335916 4.561604 4.627759 5.771277 5.820695 1.096440 3.434918 2.178945 3.920125 7.758915 3.444874 2.881358 3.816649 4.483108 4.569438 6.494804 6.576079 0.000000 5.103694 2.771233 4.324848 2.180197 4.005980 6.099936 3.718996 5.731970 4.791708 6.473917 3.437998 1.097695 3.917303 2.176729 7.328080 3.441488 3.449636 2.387988 2.689282 6.383406 4.833228 7.558379 4.343794 0.000000 5.288434 4.732798 5.732978 3.448098 5.084593 7.691831 6.037482 6.518956 7.028008 7.442978 2.174765 3.915557 1.095905 3.437711 8.924997 2.179711 4.988968 5.595248 5.777605 6.623438 7.503444 8.188850 2.504919 5.013198 0.000000 6.782508 4.742847 6.069090 3.450459 5.820655 7.497436 5.427767 7.343467 6.247247 7.963355 3.919675 2.177504 3.438605 1.096006 8.551773 2.179769 5.337104 4.736075 4.527890 7.983207 6.120340 8.995956 5.016107 2.501756 4.346441 0.000000 6.960220 7.386010 4.894290 7.906286 6.358879 2.177856 4.536156 4.179150 3.330617 2.834771 8.440217 8.241869 9.226863 9.049846 1.105774 9.515545 8.284913 7.178992 5.444698 4.938322 3.595578 2.732408 8.452451 8.107892 9.801895 9.504832 0.000000 7.235134 7.115698 4.900297 7.376172 6.381807 2.180318 4.076497 4.639092 2.669093 3.473507 7.995810 7.422720 8.601125 8.075064 1.103007 8.641740 8.132947 6.809441 4.746890 5.614556 2.413302 3.822422 8.233076 7.226902 9.251585 8.367200 1.787060 0.000000 6.972756 7.347450 4.883115 7.538259 6.349646 2.174864 4.471805 4.227558 3.249811 2.914761 7.860162 7.822741 8.424222 8.393594 1.106787 8.681074 8.323880 7.304264 5.348608 5.015422 3.466584 2.887249 7.922337 7.867081 8.890065 8.839948 1.777733 1.784573 0.000000 6.862636 5.474098 6.636113 3.942651 6.237474 8.204387 6.393869 7.673460 7.235688 8.384098 3.445053 3.443625 2.182698 2.181145 9.286171 1.095676 5.924665 5.946052 5.803189 8.089293 7.350563 9.275541 4.350513 4.346788 2.514319 2.513942 10.279134 9.317046 9.317690 0.000000 0.9185906 0.2958232 0.2551024 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= 187 187 187 187 187 MxSgAt= 30 MxSgA2= 30. 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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 30 30 30 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= 7750 NPrTT= 39718 LenC2= 7047 LenP2D= 23530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.54D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -654.051785731059 -654.151874891986 -0.100089160926 -654.251937759214 -0.100062867229 -653.565969020223 0.685968738992 -654.259001547107 -0.693032526884 -654.333422638391 -0.074421091284 -654.334239041954 -0.000816403563 -654.334451627517 -0.000212585563 -654.334471090948 -0.000019463431 -654.334456797191 0.000014293757 -654.334456707190 0.000000090001 -654.334457160916 -0.000000453726 -654.334457227963 -0.000000067046 -654.334457257897 -0.000000029935 -654.334457259387 -0.000000001489 -654.334457259450 -0.000000000064 -654.334457259446 0.000000000005 -654.334457259 17 6.517238348415e+02 -3.482481938872e+03 1.196011127437e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.72901035e-01 6.04918344e-01 1.07207476e+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 30 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.006395941 -0.051879195 -0.058688388 -0.001839144 0.016287036 -0.013147386 -0.004804987 -0.002685229 -0.004216108 0.002489713 0.004576383 -0.001277561 0.005997264 0.045824459 0.043113350 0.005108965 0.001587784 0.005410207 -0.008824873 0.007955290 0.005162532 0.002212095 -0.006526607 -0.009989010 -0.000574083 0.001044610 0.003193706 0.000776649 -0.001703371 -0.003035445 0.001608665 -0.005120658 -0.005796005 -0.000034034 0.002436069 0.002114134 -0.004540275 -0.009446244 -0.000083024 -0.002623622 0.007438058 0.008197072 0.010594356 -0.000057657 0.007286207 -0.006702897 -0.003516868 0.007201083 0.004896401 -0.004846069 0.002445961 -0.000908904 -0.002401989 0.003486455 -0.001558617 0.000353949 0.000390274 -0.001604097 0.000172336 -0.000977435 0.000955404 0.001657790 0.005000494 0.005152546 -0.001660816 -0.001562536 0.000959862 -0.001480122 -0.002235624 0.003085102 0.005545732 -0.000705203 -0.001966515 -0.004035887 -0.000071226 -0.001347547 0.002996218 0.003754118 0.003419109 0.000778510 -0.002417073 -0.002023643 0.001958889 0.002907079 0.001970950 -0.003820661 0.000604451 -0.003477901 -0.001431738 0.003934902 0.058688388 0.011541861 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -654.344118579485 -654.344591632633 -0.000473053148 -654.344579346888 0.000012285745 -654.344595195244 -0.000015848356 -654.344589625447 0.000005569798 -654.344589114162 0.000000511285 -654.344590105768 -0.000000991606 -654.344590144305 -0.000000038537 -654.344590209913 -0.000000065608 -654.344590212675 -0.000000002761 -654.344590212734 -0.000000000059 -654.344590212751 -0.000000000018 -654.344590212743 0.000000000009 -654.344590213 13 6.509002793691e+02 -3.458487993616e+03 1.184523519274e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=161326699. IVT= 126898 IEndB= 126898 NGot= 402653184 MDV= 244702026 LenX= 244702026 LenY= 244666241 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.750718 -9.987774 -9.930523 -9.922334 -9.919601 -9.918715 -9.913474 -9.912080 -9.911700 -9.908873 -9.908845 -9.908182 -9.907146 -9.906771 -9.903269 -9.901519 -0.945231 -0.789330 -0.779965 -0.722520 -0.705659 -0.683383 -0.675241 -0.649120 -0.627446 -0.556713 -0.554876 -0.547562 -0.530608 -0.499324 -0.464541 -0.443776 -0.426693 -0.415654 -0.411542 -0.403495 -0.384912 -0.382607 -0.380566 -0.379265 -0.372326 -0.370417 -0.347047 -0.342202 -0.338716 -0.321892 -0.313320 -0.310960 -0.302672 -0.300070 -0.297121 -0.236231 -0.228653 -0.227338 -0.221734 -0.197816 -0.094517 -0.046932 -0.039787 -0.037023 -0.006368 0.076636 0.090647 0.091176 0.095262 0.102498 0.106086 0.126770 0.130597 0.132546 0.141197 0.143553 0.150560 0.157176 0.159812 0.162370 0.167787 0.172391 0.182262 0.186235 0.198764 0.213742 0.221543 0.228432 0.240060 0.241461 0.246330 0.255784 0.262969 0.274427 0.277180 0.287345 0.293673 0.313671 0.316228 0.325073 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15.955915 2.612092 1.503300 1.483916 1.560831 1.523908 1.616370 1.604611 1.585647 1.528084 1.545399 1.499289 1.444977 1.477654 1.312373 1.018045 1.314884 1.315995 1.304446 1.367860 1.284702 1.214193 1.204846 1.214885 1.211225 1.230272 1.538857 1.197418 1.448223 1.420165 1.266868 1.315004 1.332788 1.358995 1.475327 1.493196 1.137704 1.337598 1.142432 1.329029 2.231652 1.773480 1.362869 1.370749 1.433084 1.724732 1.209565 1.373281 1.324213 1.280240 1.444713 1.186690 1.128753 1.241860 1.127509 1.257836 1.278018 1.175631 1.341576 1.298403 1.325194 1.275567 0.919291 1.082238 1.304078 1.160353 1.096042 1.251595 1.290062 1.310103 1.394014 1.262912 1.540260 1.246992 1.213058 1.355739 1.456327 1.312197 1.545535 1.558805 1.621841 1.480890 1.620444 1.399071 1.809175 1.677021 2.018881 1.932040 1.917282 1.968591 1.968152 1.697781 1.701697 1.776283 1.823985 1.720294 1.950347 1.830629 1.769441 1.959951 2.119755 1.830386 2.088680 2.008026 1.972492 1.916586 1.963130 2.076762 1.787400 2.223404 2.359150 2.032666 2.761299 2.242748 3.283073 2.371804 2.749867 2.241782 1.925048 2.259633 2.452871 2.431130 2.363558 2.368804 2.651447 2.141388 2.406057 2.563668 3.027346 2.919552 2.943588 2.869817 2.829239 2.942193 2.956617 2.987426 2.988478 3.010374 3.030300 2.867539 2.546910 2.886904 2.833331 2.681705 2.940078 2.689515 2.530836 2.640618 2.653781 2.724319 2.598148 2.707229 2.750606 2.784809 2.933672 2.911761 5.154690 57.411764 57.407729 57.414417 57.411102 57.405988 57.407554 57.407238 57.400707 57.390324 57.380394 57.392610 57.395913 57.398116 57.381969 57.382283 105.843266 6.509002793691D+02 PT1426.900S Sun Jan 7 05:07:30 2018 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.180855 -0.679000 0.312068 0.506991 0.094586 0.471059 -0.339945 -0.379447 -0.455457 -0.370491 -0.396981 -0.463425 -0.222215 -0.225651 -0.821480 -0.252058 0.253372 0.231970 0.256464 0.270042 0.240893 0.240607 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0.42231 0.42515 0.43734 0.44911 0.45626 0.46768 0.48549 0.48644 0.51061 0.51392 0.52886 0.53542 0.54772 0.56539 0.60626 0.61552 0.62167 0.63069 0.63191 0.65678 0.65996 0.67710 0.70916 0.72721 0.73329 0.76034 0.77411 0.81351 0.82086 0.86235 0.87962 0.90305 0.91225 0.92820 0.93928 0.94958 0.97801 0.98999 1.00075 1.00978 1.02719 1.04210 1.05886 1.06469 1.09313 1.10504 1.14054 1.15484 1.17580 1.19803 1.23100 1.26565 1.27501 1.32379 1.36010 1.39565 1.47073 1.49412 1.70621 22.27700 22.35913 22.50290 22.53758 22.55429 22.56806 22.57680 22.62991 22.63947 22.66569 22.67078 22.67917 22.71376 22.77431 22.78260 41.55708 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V|V -18.75072 -9.98777 -9.93052 -9.92233 -9.91960 -9.91872 -9.91347 -9.91208 -9.91170 -9.90887 -9.90885 -9.90818 -9.90715 -9.90677 -9.90327 -9.90152 -0.94523 -0.78933 -0.77997 -0.72252 -0.70566 -0.68338 -0.67524 -0.64912 -0.62745 -0.55671 -0.55488 -0.54756 -0.53061 -0.49932 -0.46454 -0.44378 -0.42669 -0.41565 -0.41154 -0.40350 -0.38491 -0.38261 -0.38057 -0.37926 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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 30 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 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|29 H 1S|2S|30 H 1S|2S 1.13254 0.85914 0.97551 0.86794 1.26960 1.05495 1.03932 0.43324 0.32679 0.26713 1.17422 0.81409 0.72044 0.72509 0.87826 0.90006 0.92305 0.14866 0.18808 0.20729 1.17436 0.81387 0.75314 0.46958 0.88242 0.84864 0.87687 -0.03443 0.01582 -0.11430 1.17443 0.81403 0.75704 0.38478 0.80577 0.90161 0.86322 0.09879 -0.21679 -0.08513 1.17466 0.81375 0.79232 0.37381 0.87616 0.76765 0.80328 0.07811 0.11398 0.08810 1.17447 0.81402 0.76245 0.39411 0.87584 0.81636 0.86375 -0.06570 0.00983 -0.08979 1.17440 0.81392 0.75478 0.57039 0.90539 0.82868 0.87097 0.12809 0.20704 0.08435 1.17440 0.81399 0.75539 0.55691 0.88287 0.82223 0.89868 0.07164 0.18441 0.19829 1.17439 0.81403 0.75117 0.55027 0.88525 0.83834 0.88989 0.10156 0.19622 0.23009 1.17438 0.81404 0.74947 0.56735 0.90522 0.83863 0.87194 0.17154 0.19931 0.06766 1.17438 0.81404 0.75159 0.56379 0.81706 0.90119 0.89654 0.15385 0.12305 0.18932 1.17440 0.81406 0.75154 0.55108 0.82596 0.90990 0.87578 0.20871 0.21517 0.11264 1.17442 0.81414 0.75611 0.52487 0.81334 0.91678 0.87208 0.16599 0.15442 0.02583 1.17442 0.81414 0.75576 0.52183 0.81301 0.90252 0.88683 0.15226 0.04137 0.16321 1.17419 0.81432 0.72351 0.73257 0.89163 0.93134 0.91075 0.17416 0.24132 0.21125 1.17442 0.81417 0.75506 0.53537 0.82279 0.89410 0.88581 0.21032 0.02904 0.12566 0.50581 0.23540 0.51101 0.26659 0.51749 0.24064 0.51008 0.21372 0.51617 0.25035 0.51541 0.25066 0.51388 0.22796 0.51679 0.25445 0.51592 0.25733 0.51623 0.25803 0.50727 0.25946 0.51114 0.26176 0.50620 0.25615 0.51587 0.25521 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.226153 -0.679226 0.314029 0.502250 0.118168 0.444662 -0.338017 -0.358823 -0.431205 -0.359538 -0.384795 -0.439233 -0.217982 -0.225363 -0.805028 -0.246743 0.258790 0.222393 0.241864 0.276195 0.233476 0.233929 0.258159 0.228761 0.226746 0.225739 0.233268 0.227101 0.237648 0.228925 0.00000 6.05702436e-01 4.76873658e-01 1.29317229e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5395 1.2121 3.2869 3.8266 -81.6143 -88.2821 -100.0433 -1.0518 -0.3102 0.2548 8.3656 1.6978 -10.0634 -1.0518 -0.3102 0.2548 31.2604 -28.1422 104.1433 -19.5594 -40.7894 47.8489 -14.0019 4.0314 22.1498 6.5427 -4189.9454 -507.7767 -1294.1418 65.4727 18.4833 66.6318 -41.0458 35.9302 -71.6449 -782.9725 -848.8715 -267.5296 6.5751 11.6243 6.5653 0 -654.3445902 3.762E-9 8.682E-5 6.2196093,1.2622714,-7.4818807,-0.7820121,-0.2306575,0.1894558 C01 [X(C15H14O1)] 0.6057024 0.4768737 1.2931723 @ 0.000022302 0.000056759 0.000027823 -0.000407120 0.000004285 0.000224142 0.000215320 0.000043202 0.000140301 0.000078966 0.000343260 -0.000068136 0.000015852 -0.000092362 -0.000328193 0.000029027 0.000059535 0.000072575 -0.000058660 0.000040595 0.000025343 -0.000040602 -0.000041233 -0.000100954 0.000014093 -0.000069626 -0.000085123 -0.000066538 -0.000006126 0.000011155 0.000019217 -0.000033807 0.000027923 -0.000051061 -0.000139516 -0.000043991 -0.000017688 -0.000037866 -0.000042438 -0.000000725 -0.000006213 -0.000009891 0.000090246 -0.000003097 0.000073481 -0.000015601 -0.000001400 0.000020207 0.000019240 -0.000082540 -0.000014169 0.000144216 -0.000099825 0.000029247 -0.000019561 -0.000014041 -0.000008924 0.000003480 -0.000003260 0.000033391 0.000010277 0.000035699 0.000041481 0.000040755 0.000001364 -0.000013140 0.000001929 -0.000018064 -0.000013502 0.000035297 0.000054846 -0.000006804 -0.000001417 -0.000018240 0.000001530 -0.000000513 0.000009866 0.000001563 -0.000001854 -0.000004809 -0.000022242 -0.000035894 0.000033250 0.000008614 -0.000010481 -0.000001479 -0.000002636 -0.000012502 -0.000009155 0.000021369 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,2,6,4,3,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:30O1CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s2;s1s2s3;;s3;s3;s6s7;s6s8;s4;s4;s11;s12;s6;s13s14;s2;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000228016 EM64L-G09RevD.01 7-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C15H14O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,2,6,4,3,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:30O1CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s2;s1s2s3;;s3;s3;s6s7;s6s8;s4;s4;s11;s12;s6;s13s14;s2;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9589.inp" -scrdir="/scratch/" chk=000228016-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 000228016 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 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000466 0.000098 0.089074 0.031452 0.000450 0.000300 0.001800 0.001200 NO YES NO NO -1.522267e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 968.7196311868 188 440 188 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 30 30 30 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,2,6,4,3,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:30O1CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s2;s1s2s3;;s3;s3;s6s7;s6s8;s4;s4;s11;s12;s6;s13s14;s2;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.425919 0.000000 2.408544 2.628405 0.000000 3.371918 1.531660 3.340546 0.000000 1.268849 1.538587 1.497721 2.552984 0.000000 5.103334 5.327975 2.864154 5.745958 4.361044 0.000000 3.705759 3.042126 1.419676 3.454455 2.564439 2.463634 0.000000 2.830915 3.916859 1.423187 4.621211 2.509825 2.460771 2.443539 0.000000 4.865696 4.452682 2.457318 4.764053 3.849753 1.418450 1.410620 2.815644 0.000000 4.235281 5.085563 2.457795 5.662579 3.810308 1.422995 2.819083 1.404566 2.437543 0.000000 3.466851 2.559111 3.905342 1.418990 3.061178 6.271288 4.288173 4.920066 5.498899 6.000992 0.000000 4.703897 2.566685 4.176098 1.417550 3.722070 6.132109 3.797065 5.529655 4.935402 6.360150 2.441578 0.000000 4.824694 3.860602 5.048174 2.458428 4.408166 7.075353 5.216376 6.008516 6.269804 6.939337 1.412065 2.819662 0.000000 5.781181 3.868336 5.264410 2.460866 4.893719 6.956490 4.824781 6.521177 5.785983 7.256416 2.823687 1.413718 2.443336 0.000000 6.587393 6.813863 4.381154 7.158050 5.877860 1.517038 3.857583 3.849422 2.558053 2.554651 7.660991 7.412457 8.346760 8.123385 0.000000 5.835160 4.378445 5.637434 2.846976 5.175520 7.393171 5.451190 6.732991 6.402397 7.519862 2.451764 2.449750 1.414658 1.413529 8.566485 0.000000 2.487050 1.105181 3.484997 2.169726 2.126348 6.280899 4.083421 4.620645 5.487539 5.893066 2.903374 3.231637 4.216802 4.451094 7.783275 4.851438 0.000000 3.230396 1.105031 2.839710 2.171871 2.191739 5.219383 2.847767 4.199292 4.189873 5.198250 3.463471 2.644495 4.629321 4.055560 6.640150 4.870412 1.785218 0.000000 4.065168 2.682517 2.187172 2.908088 2.806669 3.445419 1.094213 3.442635 2.165464 3.913099 3.985020 2.934204 4.834092 4.015897 4.722569 4.852514 3.755614 2.269597 0.000000 2.466165 4.205444 2.164471 4.990306 2.672424 3.460133 3.426354 1.095220 3.910656 2.184723 5.092462 6.086271 6.237577 7.076207 4.737803 7.145135 4.689718 4.663901 4.337147 0.000000 5.834757 5.082845 3.446904 5.241017 4.733944 2.175928 2.172601 3.911936 1.096300 3.432744 6.068599 5.116928 6.692499 5.847123 2.761832 6.597425 6.146961 4.668254 2.484842 5.006913 0.000000 4.883207 6.050080 3.448814 6.646953 4.678404 2.180489 3.915958 2.169033 3.432546 1.096880 6.866738 7.407543 7.784070 8.269331 2.754503 8.442955 6.784070 6.217788 5.009974 2.518652 4.340661 0.000000 2.830585 2.753262 3.837750 2.177736 2.831338 6.335917 4.561605 4.627759 5.771277 5.820695 1.096441 3.434918 2.178945 3.920125 7.758916 3.444875 2.881358 3.816649 4.483108 4.569437 6.494804 6.576079 0.000000 5.103693 2.771233 4.324849 2.180197 4.005979 6.099937 3.718997 5.731970 4.791709 6.473917 3.437998 1.097695 3.917303 2.176729 7.328081 3.441488 3.449635 2.387988 2.689282 6.383406 4.833229 7.558379 4.343794 0.000000 5.288435 4.732798 5.732978 3.448099 5.084593 7.691832 6.037483 6.518957 7.028009 7.442978 2.174765 3.915558 1.095905 3.437712 8.924997 2.179711 4.988968 5.595248 5.777605 6.623438 7.503444 8.188850 2.504920 5.013198 0.000000 6.782507 4.742847 6.069091 3.450459 5.820656 7.497437 5.427767 7.343467 6.247247 7.963355 3.919675 2.177505 3.438605 1.096007 8.551774 2.179769 5.337104 4.736075 4.527890 7.983207 6.120341 8.995956 5.016108 2.501756 4.346441 0.000000 6.960220 7.386011 4.894290 7.906286 6.358879 2.177856 4.536155 4.179151 3.330617 2.834771 8.440217 8.241869 9.226863 9.049846 1.105774 9.515545 8.284912 7.178993 5.444699 4.938322 3.595577 2.732408 8.452451 8.107892 9.801895 9.504833 0.000000 7.235133 7.115698 4.900296 7.376171 6.381807 2.180318 4.076496 4.639092 2.669093 3.473507 7.995810 7.422720 8.601125 8.075063 1.103007 8.641739 8.132946 6.809442 4.746890 5.614556 2.413301 3.822421 8.233076 7.226902 9.251585 8.367200 1.787060 0.000000 6.972757 7.347451 4.883115 7.538260 6.349647 2.174864 4.471805 4.227559 3.249812 2.914762 7.860162 7.822741 8.424223 8.393594 1.106787 8.681074 8.323880 7.304266 5.348608 5.015423 3.466584 2.887250 7.922338 7.867082 8.890065 8.839949 1.777733 1.784574 0.000000 6.862635 5.474098 6.636114 3.942652 6.237475 8.204388 6.393870 7.673460 7.235688 8.384098 3.445053 3.443625 2.182698 2.181146 9.286172 1.095676 5.924665 5.946053 5.803189 8.089293 7.350564 9.275541 4.350514 4.346789 2.514319 2.513942 10.279134 9.317046 9.317690 0.000000 C15H14O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:15,16,13,14,11,12,9,10,7,8,2,6,4,3,5,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,14.3,15.3,16.1/rA:30O1CC3C3C3C3C3C3C3C3C3C3C3C3CC3HHHHHHHHHHHHHH/rB:;;s2;s1s2s3;;s3;s3;s6s7;s6s8;s4;s4;s11;s12;s6;s13s14;s2;s2;s7;s8;s9;s10;s11;s12;s13;s14;s15;s15;s15;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9185907 0.2958232 0.2551024 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= 7750 NPrTT= 39718 LenC2= 7047 LenP2D= 23530. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 188 RedAO= T EigKep= 7.54D-04 NBF= 188 NBsUse= 188 1.00D-06 EigRej= -1.00D+00 NBFU= 188 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= 186 186 186 186 186 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -654.074187371991 -654.165784197787 -0.091596825796 -654.229530614971 -0.063746417184 -653.746374308866 0.483156306106 -654.303780659595 -0.557406350729 -654.344059497702 -0.040278838107 -654.344391653436 -0.000332155734 -654.344493342325 -0.000101688889 -654.344509440916 -0.000016098591 -654.344520115454 -0.000010674538 -654.344519079879 0.000001035575 -654.344520642232 -0.000001562353 -654.344520620964 0.000000021268 -654.344520694333 -0.000000073368 -654.344520695304 -0.000000000971 -654.344520695341 -0.000000000038 -654.344520695398 -0.000000000057 -654.344520695370 0.000000000028 -654.344520695 18 6.509007562233e+02 -3.458488832283e+03 1.184523924178e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=161327011. IVT= 127210 IEndB= 127210 NGot= 402653184 MDV= 244701714 LenX= 244701714 LenY= 244665929 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= 17766 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= 30. Will process 31 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111 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= 402652692 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=161208706. 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= 17766 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 93 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 90 vectors produced by pass 0 Test12= 7.95D-15 1.08D-09 XBig12= 3.91D+02 9.02D+00. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 7.95D-15 1.08D-09 XBig12= 9.52D+01 1.53D+00. 90 vectors produced by pass 2 Test12= 7.95D-15 1.08D-09 XBig12= 4.16D-01 6.21D-02. 90 vectors produced by pass 3 Test12= 7.95D-15 1.08D-09 XBig12= 8.93D-05 8.58D-04. 60 vectors produced by pass 4 Test12= 7.95D-15 1.08D-09 XBig12= 2.04D-08 1.09D-05. 6 vectors produced by pass 5 Test12= 7.95D-15 1.08D-09 XBig12= 2.24D-12 1.82D-07. 2 vectors produced by pass 6 Test12= 7.95D-15 1.08D-09 XBig12= 8.39D-16 2.00D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 428 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 160.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 193.042 1.234 164.950 -2.112 14.669 122.690 307.123 8.209 365.544 -5.255 57.729 245.019 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1562.900S Sun Jan 7 05:14:20 2018 -18.75072 -9.98777 -9.93053 -9.92231 -9.91960 -9.91871 -9.91347 -9.91208 -9.91170 -9.90886 -9.90883 -9.90816 -9.90714 -9.90676 -9.90326 -9.90152 -0.94523 -0.78933 -0.77995 -0.72252 -0.70566 -0.68338 -0.67524 -0.64912 -0.62744 -0.55671 -0.55488 -0.54756 -0.53060 -0.49932 -0.46452 -0.44377 -0.42669 -0.41565 -0.41154 -0.40349 -0.38491 -0.38261 -0.38056 -0.37926 -0.37233 -0.37041 -0.34705 -0.34220 -0.33872 -0.32189 -0.31331 -0.31096 -0.30267 -0.30007 -0.29712 -0.23623 -0.22865 -0.22733 -0.22173 -0.19781 -0.09451 -0.04693 -0.03978 -0.03702 -0.00637 0.07664 0.09067 0.09119 0.09527 0.10251 0.10609 0.12678 0.13061 0.13255 0.14121 0.14356 0.15057 0.15719 0.15982 0.16237 0.16779 0.17241 0.18227 0.18624 0.19877 0.21376 0.22156 0.22844 0.24008 0.24150 0.24634 0.25579 0.26299 0.27445 0.27721 0.28737 0.29374 0.31367 0.31622 0.32506 0.32818 0.33394 0.34108 0.35271 0.35546 0.36074 0.36426 0.36959 0.37644 0.37981 0.38572 0.39149 0.39578 0.39952 0.40721 0.41138 0.41827 0.42234 0.42516 0.43734 0.44911 0.45628 0.46769 0.48550 0.48646 0.51060 0.51393 0.52886 0.53545 0.54777 0.56538 0.60626 0.61548 0.62166 0.63067 0.63192 0.65672 0.65991 0.67705 0.70915 0.72722 0.73330 0.76036 0.77412 0.81349 0.82088 0.86239 0.87963 0.90305 0.91226 0.92824 0.93930 0.94959 0.97803 0.99003 1.00077 1.00978 1.02716 1.04213 1.05887 1.06468 1.09312 1.10507 1.14052 1.15485 1.17582 1.19804 1.23102 1.26566 1.27500 1.32379 1.36010 1.39564 1.47070 1.49411 1.70621 22.27701 22.35914 22.50291 22.53760 22.55430 22.56807 22.57680 22.62992 22.63947 22.66570 22.67078 22.67919 22.71376 22.77433 22.78260 41.55708 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H -0.226170 -0.679147 0.314012 0.502494 0.118206 0.444668 -0.337981 -0.358782 -0.431186 -0.359551 -0.384977 -0.439217 -0.217999 -0.225410 -0.805026 -0.246761 0.258732 0.222296 0.241807 0.276188 0.233498 0.233922 0.258230 0.228739 0.226741 0.225739 0.233266 0.227109 0.237640 0.228920 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 C C C C C C C C C C C C C C C -0.226170 -0.198120 0.314012 0.502494 0.118206 0.444668 -0.096174 -0.082594 -0.197687 -0.125630 -0.126746 -0.210478 0.008741 0.000329 -0.107011 -0.017841 0.00000 -5.53901073e-01 -1.37729550e+00 -2.51079292e-01 1.93041791e+02 1.23370315e+00 1.64949546e+02 -2.11228503e+00 1.46693038e+01 1.22690152e+02 -17.4450 -9.6350 -6.5675 -0.0004 -0.0001 0.0007 17.4119 29.7251 39.4577 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 16.1535 29.6563 39.3581 47.7763 92.9569 103.0443 156.5381 213.9264 264.5684 300.4689 337.9178 348.6656 402.7765 404.4428 449.5610 458.3498 470.6982 529.6096 566.7487 616.0341 633.4378 657.3762 693.2066 708.2454 732.8687 759.2647 801.3961 807.0169 845.4806 855.1486 861.9241 916.5737 932.4810 961.5114 978.6967 986.6310 989.7422 996.5096 999.9805 1009.1735 1026.7944 1036.0442 1047.3452 1081.3908 1123.8151 1151.1829 1172.2598 1188.9752 1194.6788 1199.1471 1225.0123 1270.3949 1284.9604 1310.2404 1331.1865 1372.5407 1380.8947 1397.4910 1411.5468 1439.3396 1457.5104 1468.9715 1472.3704 1482.6610 1502.5179 1555.9952 1587.3216 1593.5495 1612.0269 1621.2594 2978.4239 3006.0225 3056.6575 3065.6841 3089.5847 3110.6468 3123.9156 3124.1885 3129.5024 3134.9131 3145.6608 3156.6189 3162.6772 3163.2285 4.5927 3.4942 1.0956 3.7739 6.7460 4.0642 4.4804 4.2789 4.2025 4.2131 2.6132 3.9627 2.8101 2.8299 3.9176 3.2828 2.8956 3.7817 4.8980 6.3560 6.8856 4.4694 3.7725 1.7066 2.4063 2.3774 2.7971 2.8511 1.7896 1.2547 1.4469 1.5602 2.1059 1.3874 1.3837 1.5339 4.9776 1.3317 1.3638 3.1581 2.2461 2.6430 1.5845 1.6300 1.3089 1.2909 1.0538 1.1408 1.1299 2.6228 2.9891 1.6948 2.3848 1.2949 1.2918 4.3425 8.1755 1.2546 3.6819 2.1394 1.1408 1.0537 1.1098 2.1605 2.5924 6.9213 7.1205 6.1243 6.0598 6.4289 1.0377 1.0587 1.0969 1.1026 1.0989 1.0878 1.0861 1.0890 1.0888 1.0914 1.0960 1.0945 1.0954 1.1013 0.0007 0.0018 0.0010 0.0051 0.0343 0.0254 0.0647 0.1154 0.1733 0.2241 0.1758 0.2838 0.2686 0.2727 0.4665 0.4063 0.3780 0.6250 0.9269 1.4212 1.6278 1.1380 1.0681 0.5044 0.7615 0.8075 1.0584 1.0940 0.7537 0.5406 0.6333 0.7723 1.0789 0.7557 0.7809 0.8798 2.8728 0.7792 0.8035 1.8950 1.3952 1.6715 1.0241 1.1231 0.9740 1.0080 0.8532 0.9502 0.9501 2.2221 2.6429 1.6116 2.3200 1.3098 1.3487 4.8199 9.1851 1.4437 4.3223 2.6114 1.4278 1.3396 1.4175 2.7983 3.4482 9.8730 10.5704 9.1631 9.2779 9.9561 5.4236 5.6362 6.0380 6.1054 6.1804 6.2013 6.2448 6.2627 6.2828 6.3195 6.3898 6.4255 6.4556 6.4926 1.1085 0.2156 0.3103 0.2653 2.5110 0.3045 0.6517 4.3803 2.3625 1.7774 3.3109 0.4603 0.0766 0.0910 2.4535 1.6391 10.8730 17.9773 30.7434 0.8885 0.2778 5.0163 7.5125 75.4709 26.9482 12.6787 19.1957 19.2174 3.7721 1.0472 12.3809 4.8740 10.8612 1.5768 0.1722 0.9320 2.4343 0.2462 2.4804 15.3280 8.2543 19.9567 14.4670 7.8218 16.0447 41.7632 0.7987 11.2213 17.4755 2.4731 0.5291 77.6323 142.3311 6.9043 10.7537 1.7521 0.5470 16.0821 12.5110 6.8837 24.1704 13.9989 15.0934 21.2186 0.5251 137.1616 59.1871 13.0074 25.1990 41.2660 26.0680 16.3522 17.9135 10.7862 17.8449 12.0895 0.5491 14.5920 14.8860 13.7357 31.3507 15.3980 7.1226 21.7157 8 6 6 6 6 6 6 6 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