Gaussian 09 GINC-KIMIK2133 CBGUSER 000092327 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 152.10909999999996 0 1 AuxInfo=1/0/N:10,11,12,6,7,8,9,4,5,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:10.2,12.1/rA:30O1NN2CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s2s6;s2s7;s5;s5;s5;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1898.inp" -scrdir="/scratch/" chk=000092327.chk nprocshared=8 mem=31GB #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 000092327 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 1 2 2 2 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 3 3 8 9 5 6 7 13 10 11 12 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.235 1.3122 1.4696 1.4683 1.5265 1.5314 1.5314 1.0997 1.5383 1.5383 1.5384 1.5308 1.0948 1.094 1.5309 1.094 1.0948 1.0983 1.0989 1.0994 1.0987 1.0946 1.0967 1.0957 1.0927 1.0927 1.0985 1.0957 1.0967 1.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 8 1 5 5 5 6 6 7 4 4 4 10 10 11 4 4 4 8 8 14 4 4 4 9 9 16 2 2 2 6 6 18 2 2 2 7 7 20 5 5 5 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 9 9 2 6 7 13 7 13 13 10 11 12 11 12 12 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 114.3293 112.8986 112.1406 109.9134 111.0398 111.0544 109.2236 109.5634 107.9211 107.9336 109.7826 109.7883 109.7786 109.1628 109.1511 109.1586 111.4345 111.2955 112.3114 107.3247 106.8627 107.3356 111.4007 112.3273 111.2658 106.8798 107.3526 107.342 111.5146 110.1112 110.6122 108.0092 109.4949 106.9587 111.5738 110.5824 110.9252 109.3395 107.4692 106.7841 112.6422 110.7128 111.3409 106.2044 108.3891 107.2753 113.852 113.8488 109.0812 108.9344 105.2151 105.2006 111.3376 110.714 112.6382 107.2827 108.3917 106.2012 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 8 9 3 3 3 9 9 9 3 3 3 8 8 8 6 6 6 7 7 7 13 13 13 5 5 5 7 7 7 13 13 13 5 5 5 6 6 6 13 13 13 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 10 10 10 11 11 11 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 3 3 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 1 1 6 18 19 6 18 19 7 20 21 7 20 21 10 11 12 10 11 12 10 11 12 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 18 19 2 18 19 2 18 19 2 20 21 2 20 21 2 20 21 -150.0052 80.2051 172.9562 53.0718 -64.9358 -56.8794 -176.7637 65.2287 -172.1996 65.8709 -52.4118 56.9043 -65.0252 176.6921 -58.913 61.0964 -178.902 178.9118 -61.0788 58.9229 59.9872 179.9966 -60.0017 -176.5405 63.6982 -56.6757 -53.5027 -173.264 66.3621 63.779 -55.9823 -176.3562 176.5038 56.6298 -63.7423 53.4747 -66.3994 173.2285 -63.7992 176.3268 55.9546 70.0752 -171.1749 -51.9269 -50.3143 68.4356 -172.3163 -169.5545 -50.8046 68.4434 62.8338 -62.8538 -179.9999 -176.7802 57.5322 -59.6139 -57.5446 176.7679 59.6217 51.9422 171.1982 -70.0578 -68.4306 50.8254 169.5694 172.3266 -68.4175 50.3266 55.4953 176.6126 -67.2547 177.5799 -61.3029 54.8298 -67.5411 53.5762 169.7089 -55.5102 67.1338 -177.3172 67.5364 -169.8197 -54.2706 -177.5555 -54.9116 60.6375 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 180 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= 5886 NPrTT= 29226 LenC2= 5614 LenP2D= 19488. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.08D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00214 0.00258 0.00277 0.00305 0.00485 0.00576 0.00639 0.01038 0.02285 0.02620 0.03444 0.03806 0.04277 0.04314 0.04559 0.04928 0.04955 0.05054 0.05213 0.05248 0.05312 0.05513 0.05528 0.05533 0.05581 0.05655 0.05878 0.05940 0.06345 0.07798 0.08135 0.08276 0.08486 0.09121 0.09365 0.10048 0.12098 0.14353 0.14991 0.15634 0.15952 0.15997 0.15999 0.16000 0.16002 0.16013 0.16027 0.16084 0.16279 0.16924 0.21257 0.21672 0.23469 0.27579 0.28142 0.28538 0.28702 0.29021 0.29558 0.29882 0.31655 0.32635 0.33516 0.33765 0.33781 0.33828 0.33877 0.33917 0.34053 0.34089 0.34150 0.34166 0.34281 0.34286 0.34352 0.34465 0.34477 0.34504 0.34854 0.35069 0.35274 0.39811 0.58137 0.77833 RFO step: Lambda=-6.06290309D-07. 1 2 0.00062080 0.00000027 0.00000277 0.00000277 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 2.43806 2.61462 2.77792 2.78970 2.98028 2.93901 2.93911 2.10848 2.93930 2.93477 2.93964 2.92250 2.08809 2.09190 2.92333 2.09144 2.08754 2.08490 2.09757 2.09602 2.08658 2.08759 2.08999 2.09239 2.08866 2.08887 2.09037 2.09226 2.08992 2.08776 2.03820 2.17557 2.06741 2.00685 1.98830 1.99092 1.84428 1.89432 1.86881 1.86896 1.91190 1.95941 1.91198 1.89965 1.87909 1.90002 1.94572 1.93575 1.91807 1.88316 1.90160 1.87776 1.95258 1.91882 1.93577 1.89681 1.88200 1.87562 1.93283 1.87033 1.90442 1.95416 1.90979 1.89106 1.92528 1.89769 1.86598 1.92225 1.95981 1.89091 1.95798 1.92228 1.94132 1.87133 1.88707 1.88079 1.95252 1.95282 1.91917 1.88656 1.87536 1.87402 1.94012 1.92305 1.95828 1.88042 1.88635 1.87259 -3.11784 -0.04555 2.18874 0.05276 -1.99125 -0.88802 -3.02400 1.21518 -2.18869 1.98490 -0.05310 0.88253 -1.22706 3.01812 -1.01965 1.09292 -3.07716 3.07515 -1.09546 1.01764 1.02694 3.13951 -1.03057 3.05551 0.95662 -1.11745 -0.98896 -3.08784 1.12127 1.02315 -1.07574 3.13338 -3.05501 1.11896 -0.95294 0.99094 -1.11828 3.09300 -1.02107 -3.13029 1.08100 1.19069 -3.00956 -0.92550 -0.95765 1.12528 -3.07384 -3.01456 -0.93163 1.15244 1.05774 -1.06213 3.14014 -3.10584 1.05747 -1.02344 -1.06222 3.10109 1.02018 0.92616 3.00949 -1.18845 -1.15173 0.93160 3.01685 3.07479 -1.12506 0.96018 0.91984 3.00614 -1.18015 3.04940 -1.14749 0.94940 -1.19998 0.88632 2.98321 -0.91469 1.18017 -2.99409 1.20726 -2.98107 -0.87215 -3.04781 -0.95296 1.15596 -0.00045 0.00030 -0.00006 -0.00013 0.00002 -0.00001 -0.00001 0.00003 0.00000 -0.00003 -0.00001 0.00002 -0.00004 0.00003 0.00002 0.00004 -0.00003 0.00000 0.00003 0.00002 0.00002 -0.00001 0.00001 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00005 -0.00001 0.00006 0.00013 0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00004 -0.00005 0.00002 0.00002 -0.00004 0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00003 0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00001 0.00000 0.00003 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 -0.00002 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00002 0.00002 0.00001 0.00001 0.00001 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00001 0.00003 0.00002 -0.00002 -0.00001 -0.00001 0.00003 0.00002 0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00003 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00002 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 -0.00023 0.00012 -0.00013 -0.00005 0.00004 -0.00007 -0.00008 -0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00002 -0.00002 0.00002 -0.00001 -0.00001 0.00002 0.00001 0.00002 -0.00005 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00007 -0.00022 0.00018 -0.00019 0.00006 -0.00003 0.00000 0.00005 -0.00003 -0.00005 0.00011 0.00000 0.00002 -0.00001 -0.00011 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-0.00085 -0.00013 0.00023 0.00012 -0.00005 0.00030 0.00020 -0.00002 0.00033 0.00023 2.43727 2.61527 2.77754 2.78931 2.98038 2.93885 2.93901 2.10857 2.93932 2.93468 2.93967 2.92260 2.08798 2.09198 2.92348 2.09155 2.08743 2.08492 2.09766 2.09611 2.08657 2.08757 2.09000 2.09239 2.08869 2.08890 2.09037 2.09226 2.08993 2.08775 2.03791 2.17529 2.06789 2.00699 1.98830 1.99078 1.84443 1.89435 1.86886 1.86889 1.91228 1.95900 1.91221 1.89972 1.87885 1.90001 1.94556 1.93568 1.91825 1.88319 1.90163 1.87774 1.95239 1.91906 1.93563 1.89666 1.88226 1.87559 1.93281 1.87012 1.90471 1.95432 1.90981 1.89083 1.92502 1.89810 1.86580 1.92226 1.96004 1.89070 1.95812 1.92221 1.94130 1.87123 1.88713 1.88079 1.95241 1.95273 1.91933 1.88645 1.87546 1.87410 1.94006 1.92297 1.95839 1.88047 1.88638 1.87254 -3.11766 -0.04675 2.18770 0.05168 -1.99209 -0.88773 -3.02376 1.21566 -2.18736 1.98611 -0.05175 0.88243 -1.22728 3.01804 -1.02018 1.09247 -3.07775 3.07471 -1.09583 1.01714 1.02657 3.13922 -1.03100 3.05544 0.95666 -1.11746 -0.98920 -3.08798 1.12108 1.02286 -1.07592 3.13315 -3.05455 1.11956 -0.95237 0.99148 -1.11759 3.09366 -1.02056 -3.12963 1.08162 1.19067 -3.00966 -0.92566 -0.95745 1.12540 -3.07379 -3.01424 -0.93140 1.15261 1.05689 -1.06268 3.13945 -3.10644 1.05718 -1.02388 -1.06307 3.10054 1.01948 0.92580 3.00910 -1.18888 -1.15252 0.93079 3.01599 3.07407 -1.12581 0.95938 0.91950 3.00563 -1.18085 3.04890 -1.14816 0.94855 -1.20047 0.88565 2.98236 -0.91481 1.18040 -2.99397 1.20721 -2.98076 -0.87195 -3.04783 -0.95262 1.15619 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000449 0.000047 0.002851 0.000621 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.203434e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 2 2 2 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 9 9 10 10 10 11 11 11 12 12 12 3 3 8 9 5 6 7 13 10 11 12 8 14 15 9 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 1.2902 1.3836 1.47 1.4762 1.5771 1.5553 1.5553 1.1158 1.5554 1.553 1.5556 1.5465 1.105 1.107 1.547 1.1067 1.1047 1.1033 1.11 1.1092 1.1042 1.1047 1.106 1.1072 1.1053 1.1054 1.1062 1.1072 1.1059 1.1048 -DE/DX = -0.0004|-DE/DX = 0.0003|-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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 3 3 8 1 5 5 5 6 6 7 4 4 4 10 10 11 4 4 4 8 8 14 4 4 4 9 9 16 2 2 2 6 6 18 2 2 2 7 7 20 5 5 5 22 22 23 5 5 5 25 25 26 5 5 5 28 28 29 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 8 9 9 2 6 7 13 7 13 13 10 11 12 11 12 12 8 14 15 14 15 15 9 16 17 16 17 17 6 18 19 18 19 19 7 20 21 20 21 21 22 23 24 23 24 24 25 26 27 26 27 27 28 29 30 29 30 30 116.78 124.651 118.4541 114.9842 113.9213 114.0715 105.6695 108.5367 107.0751 107.0838 109.544 112.2658 109.5486 108.8419 107.6642 108.8633 111.4817 110.91 109.8973 107.8969 108.9537 107.588 111.8744 109.9405 110.9114 108.6793 107.8306 107.4649 110.7429 107.162 109.1154 111.9654 109.4231 108.3498 110.3105 108.7297 106.913 110.1368 112.2886 108.3413 112.1838 110.1387 111.2293 107.2191 108.1214 107.7615 111.8712 111.8883 109.9604 108.092 107.4502 107.3736 111.1606 110.1824 112.201 107.7401 108.0799 107.2918 -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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 8 9 3 3 3 9 9 9 3 3 3 8 8 8 6 6 6 7 7 7 13 13 13 5 5 5 7 7 7 13 13 13 5 5 5 6 6 6 13 13 13 4 4 4 11 11 11 12 12 12 4 4 4 10 10 10 12 12 12 4 4 4 10 10 10 11 11 11 4 4 4 14 14 14 15 15 15 4 4 4 16 16 16 17 17 2 2 2 2 2 2 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 3 3 8 8 8 8 8 8 9 9 9 9 9 9 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 12 12 12 12 12 12 12 12 12 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 1 1 6 18 19 6 18 19 7 20 21 7 20 21 10 11 12 10 11 12 10 11 12 8 14 15 8 14 15 8 14 15 9 16 17 9 16 17 9 16 17 22 23 24 22 23 24 22 23 24 25 26 27 25 26 27 25 26 27 28 29 30 28 29 30 28 29 30 2 18 19 2 18 19 2 18 19 2 20 21 2 20 21 2 20 -178.6391 -2.6098 125.4055 3.0228 -114.0904 -50.8796 -173.2623 69.6245 -125.4027 113.7264 -3.0424 50.5653 -70.3056 172.9256 -58.4216 62.6197 -176.3085 176.1932 -62.7655 58.3062 58.8395 179.8808 -59.0475 175.0678 54.8104 -64.0249 -56.6629 -176.9204 64.2443 58.6224 -61.6351 179.5296 -175.039 64.1116 -54.5996 56.7767 -64.0727 177.2161 -58.5029 -179.3524 61.9365 68.2214 -172.4353 -53.027 -54.8696 64.4738 -176.1179 -172.7217 -53.3784 66.0299 60.604 -60.8556 179.9168 -177.9518 60.5886 -58.639 -60.8608 177.6795 58.4519 53.0648 172.431 -68.0934 -65.9891 53.377 172.8527 176.1726 -64.4612 55.0144 52.7032 172.2393 -67.6177 174.7177 -65.7462 54.3968 -68.7539 50.7822 170.9252 -52.4076 67.6187 -171.5489 69.1711 -170.8026 -49.9703 -174.6268 -54.6005 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 152.10909999999996 AuxInfo=1/0/N:10,11,12,6,7,8,9,4,5,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:10.2,12.1/rA:30O1NN2CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s2s6;s2s7;s5;s5;s5;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.085891 0.000000 1.234954 1.312222 0.000000 4.934588 2.933774 4.194945 0.000000 6.257767 4.329664 5.628543 1.526526 0.000000 4.496176 2.480567 3.667579 1.531389 2.520710 0.000000 4.096426 2.480388 3.654907 1.531439 2.520972 2.502210 0.000000 3.361836 1.469566 2.338904 2.530229 3.882929 1.530849 2.906136 0.000000 2.820001 1.468276 2.318863 2.529768 3.882764 2.905193 1.530856 2.437596 0.000000 7.277922 5.238818 6.488692 2.507242 1.538317 2.957348 3.875700 4.388234 5.036606 0.000000 6.294441 4.604986 5.900897 2.507316 1.538302 2.980449 2.980572 4.354788 4.354506 2.507259 0.000000 7.037736 5.238905 6.481728 2.507214 1.538359 3.875509 2.957705 5.037058 4.388627 2.507123 2.507227 0.000000 5.306745 3.308881 4.413735 1.099667 2.155220 2.142612 2.142820 2.776466 2.776253 2.733927 3.461850 2.733995 0.000000 5.391351 3.399488 4.456228 2.182085 2.813934 1.094791 3.465365 2.130779 3.881846 2.637250 3.424586 4.217396 2.466177 0.000000 4.512905 2.751387 3.918757 2.194102 2.773760 1.094013 2.825731 2.124145 3.334882 3.304452 2.621573 4.209649 3.074813 1.763290 0.000000 4.079995 2.751802 3.906441 2.194338 2.773980 2.826274 1.094007 3.336425 2.124373 4.209899 2.621723 3.304461 3.075086 3.851335 2.713375 0.000000 4.810103 3.399172 4.438118 2.181777 2.814179 3.465121 1.094818 3.882493 2.131172 4.217461 3.424996 2.637658 2.465809 4.319906 3.850840 1.763380 0.000000 3.528320 2.115647 2.591004 3.464224 4.656226 2.142318 3.890429 1.098341 3.387780 4.978098 4.929498 5.945565 3.771512 2.441162 2.382204 4.136893 4.915832 0.000000 3.869692 2.122314 2.681670 2.828612 4.238619 2.161914 3.343491 1.098895 2.746343 4.573767 5.021997 5.238153 2.627120 2.421259 3.034690 4.033103 4.133997 1.765792 0.000000 3.379047 2.121168 2.664237 2.824959 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1.23280 0.75667 0.36176 0.90940 -0.09372 0.42845 0.51731 -0.33594 0.36380 -0.00514 -1.02850 -0.32300 0.48620 0.29479 0.18213 -0.26467 -0.04054 0.03745 0.03095 0.10539 0.08719 0.05794 0.06349 0.01684 0.01615 -0.00344 0.01538 -0.00420 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 H 1S 2S 14 H 1S 2S 15 H 1S 2S 16 H 1S 2S 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13266 0.85893 0.98913 0.90763 1.30707 1.01376 1.00291 0.41500 0.29643 0.28653 1.15933 0.83068 0.85424 0.67767 0.91287 0.95784 1.18789 -0.04246 0.09228 0.37574 1.16020 0.82976 0.94795 0.84771 0.91692 0.93250 0.92601 0.06166 0.16739 0.16029 1.17429 0.81404 0.72342 0.56294 0.87833 0.86014 0.90082 0.01447 -0.01694 0.13700 1.17434 0.81400 0.72702 0.46614 0.86640 0.86098 0.85793 0.01253 -0.09333 -0.08345 1.17421 0.81413 0.72158 0.64206 0.85993 0.90680 0.92530 0.07708 0.16846 0.19596 1.17421 0.81412 0.72213 0.63834 0.85916 0.90217 0.93034 0.06133 0.16688 0.20742 1.17427 0.81414 0.73176 0.62362 0.88157 0.83404 0.94191 0.12633 0.10771 0.21400 1.17426 0.81415 0.73029 0.64376 0.90300 0.83272 0.92114 0.14194 0.12441 0.19095 1.17423 0.81422 0.72492 0.71116 0.91004 0.89339 0.91824 0.22263 0.17243 0.23879 1.17422 0.81423 0.72370 0.71130 0.92433 0.92728 0.87375 0.24292 0.25499 0.14177 1.17423 0.81422 0.72492 0.71111 0.91421 0.89402 0.91348 0.22992 0.17537 0.22840 0.52134 0.25207 0.51878 0.25569 0.51882 0.24844 0.51854 0.24686 0.51902 0.25807 0.51699 0.23970 0.51703 0.26973 0.51758 0.26998 0.51497 0.22826 0.51750 0.25714 0.51480 0.26768 0.51559 0.26855 0.51789 0.25657 0.51791 0.25725 0.51431 0.26778 0.51564 0.26873 0.51480 0.26791 0.51742 0.25700 4.5813 -0.3081 1.2298 4.7535 -95.0324 -71.1805 -74.8141 1.0049 -3.1944 1.7333 -14.6901 9.1618 5.5282 1.0049 -3.1944 1.7333 56.4658 -1.0956 3.0241 -18.0672 -4.4377 7.2241 -10.6405 -0.9496 -1.4698 -6.2003 -2887.4073 -537.5868 -314.2362 23.1143 -30.5902 -4.7167 0.4175 16.6883 -0.3448 -520.7793 -488.8735 -144.2628 20.4803 2.7961 -0.7372 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 0 152.10909999999996 AuxInfo=1/0/N:10,11,12,6,7,8,9,4,5,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:10.2,12.1/rA:30O1NN2CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s2s6;s2s7;s5;s5;s5;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255392 0.000000 1.290166 1.383599 0.000000 4.930629 2.919830 4.216571 0.000000 6.321872 4.433002 5.656924 1.577094 0.000000 4.572226 2.482542 3.558521 1.555256 2.625865 0.000000 3.962231 2.481481 3.626681 1.555309 2.628146 2.525036 0.000000 3.587608 1.470011 2.430658 2.563620 3.988322 1.546518 2.959176 0.000000 2.768780 1.476246 2.533046 2.569997 3.994166 2.968496 1.546957 2.531430 0.000000 7.389379 5.299858 6.532990 2.558856 1.555408 3.070742 3.972614 4.453383 5.122521 0.000000 6.496882 4.922799 5.911733 2.599066 1.553016 3.166373 3.170751 4.609786 4.615818 2.528123 0.000000 7.031575 5.300864 6.571487 2.559078 1.555591 3.971495 3.072759 5.116455 4.457629 2.511481 2.528611 0.000000 5.313215 3.208405 4.587065 1.115761 2.163949 2.163976 2.164139 2.758410 2.765389 2.725288 3.520403 2.727286 0.000000 5.543894 3.415639 4.433518 2.206003 2.851684 1.104967 3.500460 2.159386 3.969188 2.690069 3.488388 4.267468 2.518483 0.000000 4.516868 2.798538 3.571696 2.194566 2.908582 1.106987 2.794942 2.174684 3.369746 3.499143 2.862143 4.334481 3.089868 1.784823 0.000000 3.872963 2.794688 3.638630 2.194986 2.912648 2.794011 1.106744 3.360048 2.171318 4.338068 2.869474 3.502200 3.090143 3.818111 2.607468 0.000000 4.662670 3.416181 4.529544 2.205849 2.853009 3.500308 1.104677 3.960860 2.158685 4.268029 3.491216 2.691691 2.520562 4.369073 3.817204 1.782988 0.000000 3.711032 2.082135 2.426475 3.531335 4.824481 2.210289 3.921246 1.103281 3.428988 5.148511 5.244978 6.079167 3.802846 2.559876 2.482948 4.121010 4.971587 0.000000 4.199804 2.112264 3.117623 2.865763 4.290883 2.182996 3.428662 1.109984 2.876164 4.548823 5.210392 5.260052 2.605448 2.450667 3.087549 4.091302 4.257119 1.794536 0.000000 3.441599 2.112132 3.196971 2.883477 4.309672 3.444219 2.191967 2.876422 1.109165 5.278738 5.227130 4.568234 2.626421 4.272159 4.105315 3.090715 2.461938 3.845109 2.781828 0.000000 2.275557 2.084923 2.586100 3.538684 4.832202 3.926963 2.215387 3.425727 1.104170 6.086504 5.251156 5.157855 3.813324 4.977093 4.125572 2.479606 2.567498 4.159148 3.846489 1.794495 0.000000 7.341762 5.255138 6.366898 2.894422 2.221990 2.812288 4.357488 4.217984 5.379064 1.104707 2.756341 3.496756 3.208429 2.161863 3.097096 4.587566 4.881524 4.701590 4.411505 5.641548 6.357221 0.000000 8.373567 6.342016 7.564365 3.523755 2.197045 4.122158 4.801918 5.544479 6.071592 1.105973 2.804595 2.690444 3.700035 3.734455 4.415845 5.077995 4.941996 6.219144 5.652468 6.232416 6.982152 1.779582 0.000000 7.544178 5.358231 6.660293 2.756606 2.211905 3.322277 4.214794 4.446473 5.153558 1.107247 3.506256 2.813582 2.457562 2.845522 4.031221 4.817767 4.442514 5.202272 4.267260 5.079125 6.184194 1.790885 1.787821 0.000000 6.045365 4.785865 5.663582 2.877169 2.216382 3.559014 2.860685 4.805818 4.315770 3.510478 1.105270 2.799657 3.868069 4.151617 3.136612 2.284687 3.073888 5.465045 5.501880 5.045604 4.741965 3.800267 3.810081 4.385918 0.000000 6.346479 4.789130 5.636179 2.879467 2.216680 2.857970 3.566791 4.313618 4.816353 2.797191 1.105381 3.511048 3.868714 3.071267 2.280027 3.148346 4.157210 4.739177 5.033001 5.520378 5.474019 2.568652 3.196368 3.803224 1.789497 0.000000 7.585008 6.021729 7.016534 3.554987 2.192802 4.167102 4.170467 5.655209 5.660302 2.752132 1.106178 2.751118 4.341266 4.315082 3.878516 3.884844 4.316476 6.271011 6.196018 6.212817 6.276485 3.051853 2.571273 3.792598 1.782843 1.782057 0.000000 7.172126 5.358827 6.699935 2.756042 2.211142 4.213971 3.322533 5.147149 4.449925 2.812246 3.506073 1.107175 2.459028 4.441501 4.814898 4.032269 2.846300 6.175414 5.059672 4.286719 5.212464 3.856387 3.093459 2.662401 3.804916 4.385694 3.791335 0.000000 8.074544 6.343056 7.596357 3.524248 2.197740 4.800678 4.124705 6.066086 5.548892 2.691171 2.805688 1.105938 3.701635 4.941507 5.074065 4.420176 3.736279 6.974894 6.213490 5.671890 6.228318 3.697260 2.395919 3.095116 3.200308 3.810115 2.570984 1.787492 0.000000 6.699325 5.255631 6.434513 2.893864 2.222432 4.355824 2.813793 5.371502 4.219646 3.497050 2.758369 1.104793 3.209975 4.880683 4.583638 3.099421 2.162698 6.350418 5.623190 4.427290 4.709353 4.383015 3.697282 3.857443 2.573187 3.803155 3.052077 1.790426 1.780454 0.000000 1.9899418 0.4762809 0.4403486 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= 154 154 154 154 154 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 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= 5886 NPrTT= 29226 LenC2= 5601 LenP2D= 19354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.03D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -537.312390952031 -537.425204919409 -0.112813967378 -537.452971573542 -0.027766654133 -537.035177158608 0.417794414934 -537.600685199280 -0.565508040672 -537.639795892507 -0.039110693228 -537.644463701238 -0.004667808731 -537.644700527321 -0.000236826082 -537.644735169079 -0.000034641759 -537.644736654618 -0.000001485539 -537.644766201819 -0.000029547201 -537.644766272227 -0.000000070409 -537.644766184732 0.000000087495 -537.644766346758 -0.000000162026 -537.644766354722 -0.000000007964 -537.644766355071 -0.000000000349 -537.644766355087 -0.000000000016 -537.644766355092 -0.000000000005 -537.644766355 18 5.360108215032e+02 -2.801457140148e+03 9.529314894152e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 4160749568 MDV= 4085667386 LenX= 4085667386 LenY= 4085642609 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= 12246 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.80242371e+00 -1.21228063e-01 4.83842619e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.056086385 0.054010752 -0.025875419 0.099170490 -0.006473479 0.003924451 -0.059753760 -0.060264941 0.016962014 -0.005692646 0.000241349 -0.008853483 0.008494506 0.000768867 -0.004681053 -0.013822311 0.000011836 0.003748781 -0.013559469 0.000093191 0.005275427 0.000634739 -0.012150004 0.008600467 0.014702981 0.027736157 -0.011628210 0.006116458 -0.000125232 -0.000716119 0.016888793 0.001315410 -0.006873800 0.006241538 0.000907464 -0.000843401 0.001009460 -0.000635241 0.008193875 0.002678240 -0.004846038 0.002131004 0.002923503 0.002610123 -0.006443541 0.002432454 -0.001086446 -0.006497473 0.002911248 0.004689692 0.003357456 -0.006720267 0.000544030 -0.001616622 -0.000856774 -0.001238632 0.010481240 -0.001662912 -0.004693027 0.009929698 -0.006230381 -0.001239776 -0.002635561 -0.003109226 -0.004899274 -0.002473198 0.006208810 0.001666497 -0.001249496 -0.001020580 -0.001593145 0.007125810 -0.005403840 0.004901510 -0.000627113 -0.004764688 -0.005157113 -0.001617243 0.006918140 0.000499041 -0.001372672 -0.001171862 0.000278735 0.007355407 0.006341145 -0.000845938 -0.001393621 -0.003817404 0.004973633 -0.001687605 0.099170490 0.017482663 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -537.707519988375 -537.707533823507 -0.000013835132 -537.707522567548 0.000011255959 -537.707534231751 -0.000011664204 -537.707534858249 -0.000000626497 -537.707534874253 -0.000000016004 -537.707534876122 -0.000000001869 -537.707534876170 -0.000000000048 -537.707534876173 -0.000000000004 -537.707534876 9 5.350128009169e+02 -2.770582627889e+03 9.381665451147e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=77017051. IVT= 93802 IEndB= 93802 NGot= 4160749568 MDV= 4085667386 LenX= 4085667386 LenY= 4085642609 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= 12246 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 O O O O O O O O O O O O O O O O O O O O O O O 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 -18.761989 -14.097949 -14.058236 -9.944025 -9.938309 -9.922286 -9.914081 -9.906813 -9.906465 -9.888134 -9.887833 -9.886933 -1.024697 -0.875447 -0.765295 -0.719188 -0.706217 -0.647963 -0.622766 -0.621434 -0.584791 -0.560233 -0.508917 -0.482687 -0.444965 -0.438987 -0.425350 -0.414358 -0.404254 -0.402485 -0.387358 -0.382979 -0.362198 -0.357599 -0.347841 -0.337813 -0.334204 -0.330086 -0.319319 -0.310474 -0.303929 -0.299808 -0.280758 -0.275762 -0.272926 -0.216575 -0.175210 -0.079278 0.063867 0.080023 0.085396 0.088832 0.091188 0.096929 0.104844 0.108525 0.109703 0.115782 0.126568 0.138089 0.141775 0.155169 0.157975 0.158961 0.165835 0.168725 0.176780 0.178756 0.184840 0.194094 0.198760 0.205134 0.209142 0.215084 0.228346 0.237289 0.244928 0.263436 0.275681 0.290277 0.294514 0.306344 0.308614 0.313213 0.324971 0.332876 0.343657 0.352062 0.368055 0.381806 0.384555 0.391066 0.405108 0.421562 0.441611 0.450053 0.468515 0.491734 0.493847 0.509141 0.519167 0.531013 0.548915 0.550177 0.560411 0.619770 0.647932 0.696862 0.706335 0.715668 0.769189 0.797310 0.818272 0.839322 0.857760 0.887667 0.937036 0.949469 0.955719 0.956639 0.964070 1.019587 1.037196 1.057745 1.066971 1.084796 1.098290 1.117383 1.124650 1.133525 1.140192 1.149789 1.164606 1.204290 1.230812 1.249188 1.268709 1.289263 1.312079 1.319153 1.387349 1.464331 1.491953 1.604218 22.442344 22.553369 22.566385 22.621624 22.643080 22.643959 22.670249 22.691777 22.692993 31.304101 31.455894 41.490865 29.117707 22.049779 22.045306 15.957576 15.957436 15.961245 15.958947 15.956671 15.956879 15.956343 15.956400 15.956397 2.432445 2.121993 1.382307 1.555450 1.468403 1.861820 1.321010 1.321139 1.471586 1.549795 1.347965 1.264750 1.756443 1.336990 1.215724 1.377281 1.132835 1.078346 1.081096 1.081159 1.156759 1.357862 1.502010 1.141823 1.120455 1.126190 1.254574 1.310392 1.156779 1.768570 1.254764 1.404770 1.402171 2.051982 2.508078 2.472410 1.154658 1.211975 1.413093 1.112904 1.546813 1.169265 1.371073 1.127395 1.113633 1.053306 1.357821 1.397496 1.334845 1.347710 1.375841 1.147623 1.092940 1.494271 1.063170 1.080620 1.077405 1.385547 1.698034 1.424435 1.370037 1.693418 1.514822 1.255055 1.768879 1.730728 1.746120 1.392325 1.174985 1.599265 1.414359 1.653074 1.504127 1.936651 2.140631 1.431949 2.040066 2.164254 1.705961 1.707615 2.652340 2.758270 2.248192 2.434306 2.189489 2.253155 2.405214 2.080822 2.205917 1.938924 1.952582 1.964196 2.074297 2.162437 2.064997 2.147633 2.298794 2.326411 2.301663 2.309049 2.508605 2.347352 2.975636 2.833394 3.007920 2.971517 2.767538 3.136776 3.010216 3.069571 2.661445 2.754164 2.649556 2.659489 2.916182 2.816033 2.621594 2.761383 3.053326 2.649646 2.869089 2.732777 2.659552 3.021363 2.699268 2.964815 2.775430 2.684602 3.428020 3.349664 2.937323 4.902662 57.417821 57.402760 57.410531 57.386820 57.399173 57.399591 57.387224 57.391053 57.383123 80.094985 80.057388 105.849336 5.350128009169D+02 PT1486.900S 2017-06-20T03:04:21.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 O N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.210056 -0.006074 0.049593 -0.048516 0.397444 -0.485515 -0.476119 -0.449352 -0.476631 -0.780060 -0.788486 -0.779870 0.226582 0.225531 0.232736 0.234603 0.222913 0.243305 0.213244 0.212439 0.256767 0.225357 0.217520 0.215857 0.225534 0.224840 0.217912 0.215631 0.217291 0.225578 0.00000 -9.92229 -9.91408 -9.90681 -9.90647 -9.88813 -9.88783 -9.88693 -1.02470 -0.87545 -0.76529 -0.71919 -0.70622 -0.64796 -0.62277 -0.62143 -0.58479 -0.56023 -0.50892 -0.48269 -0.44496 -0.43899 -0.42535 -0.41436 -0.40425 -0.40249 -0.38736 -0.38298 -0.36220 -0.35760 -0.34784 -0.33781 -0.33420 -0.33009 -0.31932 -0.31047 -0.30393 -0.29981 -0.28076 -0.27576 -0.27293 -0.21657 -0.17521 -0.07928 0.06387 0.08002 0.08540 0.08883 0.09119 0.09693 0.10484 0.10853 0.10970 0.11578 0.12657 0.13809 0.14177 0.15517 0.15798 0.15896 0.16583 0.16873 0.17678 0.17876 0.18484 0.19409 0.19876 0.20513 0.20914 0.21508 0.22835 0.23729 0.24493 0.26344 0.27568 0.29028 0.29451 0.30634 0.30861 0.31321 0.32497 0.33288 0.34366 0.35206 0.36806 0.38181 0.38455 0.39107 0.40511 0.42156 0.44161 0.45005 0.46852 0.49173 0.49385 0.50914 0.51917 0.53101 0.54891 0.55018 0.56041 0.61977 0.64793 0.69686 0.70634 0.71567 0.76919 0.79731 0.81827 0.83932 0.85776 0.88767 0.93704 0.94947 0.95572 0.95664 0.96407 1.01959 1.03720 1.05775 1.06697 1.08480 1.09829 1.11738 1.12465 1.13352 1.14019 1.14979 1.16461 1.20429 1.23081 1.24919 1.26871 1.28926 1.31208 1.31915 1.38735 1.46433 1.49195 1.60422 22.44234 22.55337 22.56638 22.62162 22.64308 22.64396 22.67025 22.69178 22.69299 31.30410 31.45589 41.49087 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.76199 -14.09795 -14.05824 -9.94403 -9.93831 -9.92229 -9.91408 -9.90681 -9.90647 -9.88813 -9.88783 -9.88693 -1.02470 -0.87545 -0.76529 -0.71919 -0.70622 -0.64796 -0.62277 -0.62143 -0.58479 -0.56023 -0.50892 -0.48269 -0.44496 -0.43899 -0.42535 -0.41436 -0.40425 -0.40249 -0.38736 -0.38298 -0.36220 -0.35760 -0.34784 -0.33781 -0.33420 -0.33009 -0.31932 -0.31047 -0.30393 -0.29981 -0.28076 -0.27576 -0.27293 -0.21657 -0.17521 -0.07928 0.06387 0.08002 0.08540 0.08883 0.09119 0.09693 0.10484 0.10853 0.10970 0.11578 0.12657 0.13809 0.14177 0.15517 0.15798 0.15896 0.16583 0.16873 0.17678 0.17876 0.18484 0.19409 0.19876 0.20513 0.20914 0.21508 0.22835 0.23729 0.24493 0.26344 0.27568 0.29028 0.29451 0.30634 0.30861 0.31321 0.32497 0.33288 0.34366 0.35206 0.36806 0.38181 0.38455 0.39107 0.40511 0.42156 0.44161 0.45005 0.46852 0.49173 0.49385 0.50914 0.51917 0.53101 0.54891 0.55018 0.56041 0.61977 0.64793 0.69686 0.70634 0.71567 0.76919 0.79731 0.81827 0.83932 0.85776 0.88767 0.93704 0.94947 0.95572 0.95664 0.96407 1.01959 1.03720 1.05775 1.06697 1.08480 1.09829 1.11738 1.12465 1.13352 1.14019 1.14979 1.16461 1.20429 1.23081 1.24919 1.26871 1.28926 1.31208 1.31915 1.38735 1.46433 1.49195 1.60422 22.44234 22.55337 22.56638 22.62162 22.64308 22.64396 22.67025 22.69178 22.69299 31.30410 31.45589 41.49087 0.58055 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.09001 0.06231 -0.02036 0.03200 -0.01001 -0.04406 0.00482 0.00036 -0.00717 -0.02623 -0.02035 -0.01667 -0.04820 0.02498 0.01538 -0.03010 -0.00657 -0.00150 -0.00061 -0.00057 0.00133 -0.01854 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S 1.13271 0.85896 0.98601 0.92958 1.16851 1.04904 1.08422 0.39962 0.27491 0.40756 1.15942 0.83084 0.84979 0.66507 0.95691 0.97138 1.08507 0.09690 0.10025 0.31829 1.16050 0.82962 0.96124 0.84554 0.82661 1.05905 0.79997 0.11729 0.13351 0.22183 1.17438 0.81406 0.72034 0.60191 0.85869 0.84727 0.89135 0.00621 -0.02061 0.09592 1.17442 0.81402 0.72466 0.49903 0.84448 0.85188 0.85083 0.02648 -0.06000 -0.05296 1.17427 0.81417 0.72100 0.65126 0.85975 0.89883 0.90869 0.06987 0.16479 0.19439 1.17427 0.81418 0.72133 0.65122 0.85395 0.89780 0.91469 0.06002 0.16227 0.20308 1.17430 0.81421 0.73243 0.64542 0.87948 0.81876 0.94414 0.09615 0.10383 0.20639 1.17427 0.81423 0.72878 0.65454 0.89414 0.82840 0.92615 0.10884 0.11552 0.20259 1.17427 0.81425 0.72392 0.71330 0.90230 0.88670 0.91050 0.21764 0.17069 0.22955 1.17426 0.81426 0.72274 0.71582 0.91802 0.91943 0.86652 0.23502 0.24446 0.13949 1.17427 0.81425 0.72390 0.71333 0.90706 0.88706 0.90543 0.22528 0.17257 0.21949 0.51472 0.30085 0.51460 0.26549 0.51294 0.26790 0.51301 0.26665 0.51456 0.26324 0.50996 0.24357 0.51202 0.27411 0.51070 0.26305 0.50430 0.22870 0.51327 0.27074 0.51079 0.27561 0.51099 0.27866 0.51250 0.26801 0.51256 0.26918 0.51047 0.27644 0.51101 0.27873 0.51081 0.27597 0.51314 0.27004 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.291121 -0.033903 0.044828 0.010483 0.327185 -0.457017 -0.452812 -0.415120 -0.447470 -0.743108 -0.750023 -0.742646 0.184435 0.219907 0.219161 0.220346 0.222205 0.246469 0.213866 0.226247 0.266994 0.215992 0.213598 0.210352 0.219491 0.218265 0.213087 0.210255 0.213229 0.216824 0.00000 2.01041688e+00 -3.07275485e-01 6.63357980e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 5.1100 -0.7810 1.6861 5.4373 -97.5054 -72.8608 -73.9752 2.9023 -5.5973 0.4270 -16.0583 8.5864 7.4719 2.9023 -5.5973 0.4270 71.5518 -4.6354 6.6312 -13.4226 -11.9897 19.0018 -12.9787 -1.1818 1.5800 -2.1083 -2988.4900 -566.7518 -334.0064 63.9405 -83.3826 10.5528 0.6204 14.5470 0.2866 -557.1424 -502.5989 -152.6694 7.8453 -3.7668 1.4014 0 -537.7075349 6.628E-9 1.004E-4 -11.9389259,6.3837483,5.5551776,2.1577966,-4.1614803,0.3174462 C01 [X(C9H18N2O1)] 2.0104169 -0.3072755 0.663358 @ 0.000164689 -0.000431214 0.000074199 0.000399801 0.000040418 0.000264992 -0.000423298 0.000417618 -0.000218690 -0.000036558 -0.000010841 -0.000025858 0.000005128 -0.000003901 0.000013197 0.000044255 -0.000010460 -0.000001124 0.000045301 -0.000013168 0.000011570 -0.000078392 0.000065039 -0.000036704 -0.000063137 -0.000107308 -0.000047145 0.000019183 0.000018121 -0.000006820 -0.000006893 0.000015222 0.000015037 0.000007678 -0.000004145 -0.000008140 -0.000005193 0.000001338 0.000027659 -0.000017647 0.000032286 -0.000008078 0.000006698 -0.000009666 -0.000030602 -0.000016534 0.000010688 -0.000030215 -0.000017661 -0.000032174 -0.000004767 -0.000011326 -0.000000889 0.000023292 0.000031129 -0.000058349 0.000022207 0.000005155 0.000025959 0.000030092 -0.000038003 -0.000014932 0.000011583 0.000025970 0.000014938 -0.000007018 0.000008392 0.000011263 -0.000018259 0.000008820 0.000009997 -0.000010448 -0.000027422 0.000008645 0.000004931 -0.000016549 0.000000041 -0.000001797 -0.000009441 0.000011655 -0.000012762 -0.000004280 0.000000101 -0.000008636 -0.000001529 0.000009105 -0.000015774 0.000001665 0.000004614 -0.000005919 152.10909999999996 AuxInfo=1/0/N:10,11,12,6,7,8,9,4,5,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:10.2,12.1/rA:30O1NN2CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s2s6;s2s7;s5;s5;s5;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2125 CBGUSER 000092327 EM64L-G09RevD.01 20-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 84 C1[X(C9H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 152.10909999999996 0 1 AuxInfo=1/0/N:10,11,12,6,7,8,9,4,5,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:10.2,12.1/rA:30O1NN2CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s2s6;s2s7;s5;s5;s5;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9535.inp" -scrdir="/scratch/" chk=000092327-Freq.chk nprocshared=8 mem=31GB #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 000092327 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 14 14 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000432 0.000102 0.009649 0.002873 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.770018e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 759.6957401827 156 360 156 47 47 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 0 152.10909999999996 AuxInfo=1/0/N:10,11,12,6,7,8,9,4,5,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:10.2,12.1/rA:30O1NN2CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s2s6;s2s7;s5;s5;s5;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.255393 0.000000 1.290166 1.383599 0.000000 4.930629 2.919829 4.216570 0.000000 6.321872 4.433001 5.656923 1.577094 0.000000 4.572226 2.482541 3.558521 1.555256 2.625864 0.000000 3.962232 2.481481 3.626681 1.555309 2.628145 2.525036 0.000000 3.587609 1.470011 2.430658 2.563620 3.988322 1.546518 2.959176 0.000000 2.768781 1.476246 2.533045 2.569996 3.994166 2.968496 1.546957 2.531430 0.000000 7.389379 5.299857 6.532990 2.558856 1.555408 3.070742 3.972614 4.453383 5.122521 0.000000 6.496882 4.922799 5.911733 2.599067 1.553016 3.166373 3.170751 4.609786 4.615818 2.528123 0.000000 7.031575 5.300864 6.571487 2.559079 1.555591 3.971495 3.072758 5.116455 4.457629 2.511481 2.528611 0.000000 5.313215 3.208405 4.587064 1.115761 2.163949 2.163976 2.164139 2.758410 2.765388 2.725288 3.520403 2.727286 0.000000 5.543895 3.415639 4.433518 2.206003 2.851683 1.104967 3.500460 2.159387 3.969188 2.690069 3.488388 4.267468 2.518484 0.000000 4.516868 2.798539 3.571696 2.194566 2.908581 1.106988 2.794942 2.174685 3.369746 3.499143 2.862142 4.334481 3.089868 1.784823 0.000000 3.872963 2.794688 3.638630 2.194987 2.912648 2.794011 1.106744 3.360048 2.171318 4.338069 2.869474 3.502200 3.090143 3.818111 2.607468 0.000000 4.662670 3.416181 4.529544 2.205850 2.853009 3.500308 1.104677 3.960860 2.158685 4.268029 3.491216 2.691691 2.520562 4.369073 3.817205 1.782988 0.000000 3.711032 2.082134 2.426475 3.531334 4.824480 2.210289 3.921247 1.103280 3.428988 5.148512 5.244978 6.079167 3.802846 2.559876 2.482948 4.121010 4.971587 0.000000 4.199804 2.112264 3.117623 2.865762 4.290882 2.182996 3.428662 1.109985 2.876163 4.548823 5.210392 5.260052 2.605447 2.450667 3.087550 4.091302 4.257119 1.794537 0.000000 3.441600 2.112132 3.196970 2.883477 4.309671 3.444218 2.191966 2.876422 1.109165 5.278737 5.227129 4.568234 2.626420 4.272160 4.105315 3.090714 2.461938 3.845108 2.781828 0.000000 2.275558 2.084923 2.586100 3.538684 4.832201 3.926962 2.215387 3.425727 1.104170 6.086504 5.251155 5.157854 3.813323 4.977093 4.125572 2.479605 2.567498 4.159147 3.846489 1.794495 0.000000 7.341763 5.255138 6.366898 2.894423 2.221990 2.812288 4.357489 4.217984 5.379064 1.104708 2.756341 3.496757 3.208430 2.161863 3.097096 4.587567 4.881525 4.701590 4.411505 5.641548 6.357221 0.000000 8.373567 6.342016 7.564365 3.523756 2.197045 4.122159 4.801918 5.544479 6.071592 1.105974 2.804595 2.690444 3.700036 3.734455 4.415845 5.077995 4.941997 6.219145 5.652468 6.232416 6.982151 1.779582 0.000000 7.544178 5.358231 6.660293 2.756606 2.211905 3.322277 4.214794 4.446473 5.153558 1.107247 3.506256 2.813582 2.457562 2.845522 4.031221 4.817767 4.442514 5.202272 4.267260 5.079125 6.184193 1.790885 1.787822 0.000000 6.045365 4.785866 5.663582 2.877170 2.216382 3.559014 2.860686 4.805818 4.315770 3.510478 1.105270 2.799657 3.868069 4.151617 3.136611 2.284688 3.073888 5.465045 5.501880 5.045604 4.741965 3.800267 3.810081 4.385918 0.000000 6.346479 4.789129 5.636179 2.879467 2.216679 2.857970 3.566791 4.313617 4.816352 2.797191 1.105381 3.511048 3.868714 3.071266 2.280026 3.148346 4.157210 4.739177 5.033001 5.520378 5.474018 2.568652 3.196368 3.803224 1.789497 0.000000 7.585008 6.021729 7.016534 3.554987 2.192802 4.167102 4.170467 5.655209 5.660302 2.752132 1.106178 2.751118 4.341266 4.315082 3.878515 3.884844 4.316477 6.271011 6.196018 6.212817 6.276484 3.051853 2.571274 3.792599 1.782842 1.782056 0.000000 7.172127 5.358826 6.699935 2.756042 2.211142 4.213971 3.322533 5.147149 4.449925 2.812245 3.506073 1.107175 2.459028 4.441501 4.814898 4.032269 2.846301 6.175414 5.059671 4.286719 5.212464 3.856387 3.093459 2.662401 3.804916 4.385694 3.791335 0.000000 8.074544 6.343056 7.596357 3.524248 2.197741 4.800679 4.124706 6.066086 5.548892 2.691171 2.805688 1.105939 3.701636 4.941507 5.074065 4.420177 3.736280 6.974895 6.213490 5.671890 6.228318 3.697261 2.395919 3.095116 3.200308 3.810115 2.570984 1.787492 0.000000 6.699325 5.255631 6.434512 2.893864 2.222432 4.355824 2.813793 5.371503 4.219646 3.497049 2.758369 1.104792 3.209975 4.880683 4.583637 3.099421 2.162699 6.350418 5.623189 4.427290 4.709353 4.383016 3.697282 3.857442 2.573187 3.803155 3.052077 1.790426 1.780454 0.000000 C9H18N2O 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 0 152.10909999999996 AuxInfo=1/0/N:10,11,12,6,7,8,9,4,5,3,2,1/E:(1,2,3)(4,5)(6,7)/CRV:10.2,12.1/rA:30O1NN2CCCCCCCCCHHHHHHHHHHHHHHHHHH/rB:;s1s2;;s4;s4;s4;s2s6;s2s7;s5;s5;s5;s4;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.9899416 0.4762809 0.4403487 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= 5886 NPrTT= 29226 LenC2= 5601 LenP2D= 19354. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 156 RedAO= T EigKep= 2.03D-03 NBF= 156 NBsUse= 156 1.00D-06 EigRej= -1.00D+00 NBFU= 156 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= 154 154 154 154 154 MxSgAt= 30 MxSgA2= 30. 1 Closed 1 0 1 -537.370853653906 -537.451947837662 -0.081094183756 -537.390523443907 0.061424393754 -537.149127621520 0.241395822387 -537.149522354635 -0.000394733115 -537.404385878705 -0.254863524071 -537.528196102992 -0.123810224286 -537.675627070574 -0.147430967582 -537.688797605034 -0.013170534460 -537.707472045397 -0.018674440363 -537.707502805665 -0.000030760268 -537.707542439753 -0.000039634087 -537.707543185064 -0.000000745312 -537.707543654135 -0.000000469070 -537.707543696091 -0.000000041956 -537.707543697017 -0.000000000926 -537.707543697174 -0.000000000157 -537.707543697195 -0.000000000020 -537.707543697 18 5.350127304488e+02 -2.770582525575e+03 9.381665112466e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=77017315. IVT= 94066 IEndB= 94066 NGot= 4160749568 MDV= 4085667122 LenX= 4085667122 LenY= 4085642345 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= 12246 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= 4160749108 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=76931957. 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= 12246 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= 5.51D-15 1.08D-09 XBig12= 2.16D+02 1.08D+01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 5.51D-15 1.08D-09 XBig12= 2.21D+02 5.35D+00. 90 vectors produced by pass 2 Test12= 5.51D-15 1.08D-09 XBig12= 6.57D-01 8.92D-02. 90 vectors produced by pass 3 Test12= 5.51D-15 1.08D-09 XBig12= 2.52D-04 1.38D-03. 41 vectors produced by pass 4 Test12= 5.51D-15 1.08D-09 XBig12= 2.35D-08 1.90D-05. 3 vectors produced by pass 5 Test12= 5.51D-15 1.08D-09 XBig12= 9.52D-13 1.05D-07. 1 vectors produced by pass 6 Test12= 5.51D-15 1.08D-09 XBig12= 3.06D-16 2.08D-09. InvSVY: IOpt=1 It= 1 EMax= 1.60D-14 Solved reduced A of dimension 405 with 93 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 114.89 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 143.437 4.961 106.937 -8.465 -0.767 94.283 240.023 26.761 185.669 -35.593 -9.190 170.029 (Enter /mnt/data/applications/G09/g09/l716.exe) PT991.700S 2017-06-20T03:06:33.000+02:00 -18.76199 -14.09795 -14.05824 -9.94403 -9.93831 -9.92229 -9.91408 -9.90681 -9.90646 -9.88813 -9.88783 -9.88693 -1.02470 -0.87545 -0.76529 -0.71919 -0.70622 -0.64796 -0.62277 -0.62143 -0.58479 -0.56023 -0.50892 -0.48269 -0.44497 -0.43899 -0.42535 -0.41436 -0.40425 -0.40249 -0.38736 -0.38298 -0.36220 -0.35760 -0.34784 -0.33781 -0.33420 -0.33008 -0.31932 -0.31047 -0.30393 -0.29981 -0.28076 -0.27576 -0.27293 -0.21658 -0.17521 -0.07928 0.06387 0.08002 0.08539 0.08883 0.09119 0.09693 0.10484 0.10852 0.10970 0.11578 0.12657 0.13809 0.14177 0.15517 0.15798 0.15896 0.16584 0.16873 0.17678 0.17876 0.18484 0.19409 0.19876 0.20513 0.20914 0.21508 0.22835 0.23729 0.24493 0.26344 0.27568 0.29028 0.29451 0.30634 0.30861 0.31321 0.32497 0.33287 0.34365 0.35206 0.36805 0.38180 0.38455 0.39107 0.40511 0.42156 0.44161 0.45005 0.46851 0.49173 0.49385 0.50914 0.51916 0.53101 0.54891 0.55018 0.56041 0.61977 0.64792 0.69686 0.70633 0.71566 0.76918 0.79730 0.81826 0.83933 0.85776 0.88767 0.93704 0.94947 0.95571 0.95664 0.96407 1.01960 1.03719 1.05774 1.06697 1.08480 1.09829 1.11738 1.12465 1.13352 1.14019 1.14979 1.16460 1.20429 1.23081 1.24919 1.26871 1.28927 1.31208 1.31915 1.38735 1.46433 1.49195 1.60422 22.44234 22.55337 22.56638 22.62162 22.64308 22.64396 22.67025 22.69178 22.69299 31.30410 31.45589 41.49086 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 N N C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.291117 -0.033946 0.044835 0.010525 0.327165 -0.457088 -0.452720 -0.415051 -0.447509 -0.743148 -0.750048 -0.742613 0.184421 0.219905 0.219161 0.220333 0.222195 0.246469 0.213863 0.226255 0.266991 0.216002 0.213601 0.210357 0.219500 0.218276 0.213091 0.210250 0.213219 0.216825 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 O N N C C C C C C C C C -0.291117 -0.033946 0.044835 0.194945 0.327165 -0.018022 -0.010191 0.045280 0.045737 -0.103188 -0.099180 -0.102319 0.00000 2.01226639e+00 2.86848428e-01 -6.66925027e-01 1.43436745e+02 4.96143576e+00 1.06937161e+02 -8.46472965e+00 -7.67138116e-01 9.42826835e+01 -10.1417 -0.0007 -0.0003 0.0004 13.3865 21.5042 40.0662 45.0251 129.8288 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 39.8939 44.7908 129.8005 153.1112 179.7965 232.0158 238.8024 258.2138 260.4477 294.5557 302.5574 329.0637 341.8171 354.4105 382.3292 436.1129 442.9008 469.5277 500.7451 550.1291 653.3389 752.5210 774.4804 803.8416 829.3345 917.3319 925.4758 927.4724 941.6680 944.7243 958.3566 970.8028 1012.1199 1023.3988 1038.6011 1058.4129 1105.8738 1116.0597 1157.0415 1177.9465 1199.6265 1228.1788 1240.1051 1259.7176 1268.7401 1298.5473 1300.4320 1322.3897 1331.6187 1335.0314 1338.3841 1348.7644 1371.2701 1376.5843 1382.8897 1406.2900 1454.2622 1461.4595 1462.2926 1464.5715 1467.7807 1468.7926 1473.4479 1488.6974 1491.0097 1500.4897 2915.3167 2964.1345 2968.2924 2971.2053 2973.6721 2977.0557 2997.1529 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