Gaussian 09 GINC-KIMIK2020 CBGUSER 000277755 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 228.16199999999986 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,9,5,7,10,6,11,8,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:32OO1NN2CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s4s6s7;s6;s9;s4s10;s1s2s3;s10;s11;s13;s14s15;s1;s17;s5;s5;s7;s7;s9;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-329.inp" -scrdir="/scratch/" chk=000277755.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000277755 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 16 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 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 R32 R33 R34 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 13 13 14 14 15 15 16 17 17 17 18 18 18 12 17 12 5 7 12 8 11 6 19 20 8 9 8 21 22 10 23 11 13 14 15 24 16 25 16 26 27 18 28 29 30 31 32 1.3849 1.4744 1.2171 1.4994 1.4938 1.3799 1.3174 1.4029 1.5003 1.1135 1.1135 1.4578 1.3615 1.5094 1.1139 1.1139 1.4388 1.0888 1.4248 1.4256 1.4295 1.3753 1.0895 1.374 1.0916 1.4236 1.0896 1.0901 1.5128 1.1037 1.1037 1.0967 1.0989 1.0989 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A59 12 5 5 7 8 3 3 3 6 6 19 5 5 8 3 3 3 8 8 21 4 4 6 6 6 10 9 9 11 4 4 10 1 1 2 10 10 15 11 11 16 13 13 16 14 14 15 1 1 1 18 18 28 17 17 17 30 30 31 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 12 12 11 6 19 20 19 20 20 8 9 9 8 21 22 21 22 22 6 7 7 10 23 23 11 13 13 10 14 14 2 3 3 15 24 24 16 25 25 16 26 26 15 27 27 18 28 29 28 29 29 30 31 32 31 32 32 114.7664 113.2985 122.1091 124.5924 116.7969 103.2347 110.1427 110.1404 112.8207 112.8202 107.6493 110.2211 130.4734 119.3055 102.935 110.7198 110.7219 112.5622 112.5627 107.3669 124.4297 125.2596 110.3107 118.2669 122.423 119.31 118.9887 122.1927 118.8186 122.2123 117.8722 119.9155 123.7173 109.7359 126.5469 120.3208 118.8208 120.8584 119.6598 118.3702 121.9701 120.6279 120.6768 118.6953 120.6574 120.5937 118.749 103.3576 107.6692 107.6701 113.7839 113.7838 110.0128 111.161 111.4502 111.4503 107.9594 107.9594 106.6547 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 17 17 12 12 12 7 7 7 12 12 12 5 5 5 12 12 12 5 5 7 7 11 11 8 8 3 3 19 19 20 20 5 5 9 9 5 5 8 8 3 3 21 21 22 22 6 6 23 23 9 9 13 13 9 9 11 11 4 4 10 10 10 10 24 24 11 11 25 25 13 13 26 26 1 1 1 28 28 28 29 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 17 12 12 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 12 12 12 12 8 8 11 11 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 18 2 3 18 28 29 6 19 20 6 19 20 8 21 22 8 21 22 1 2 1 2 6 7 10 14 8 9 8 9 8 9 4 7 4 7 10 23 10 23 4 6 4 6 4 6 11 13 11 13 4 14 4 14 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 30 31 32 30 31 32 30 31 32 -0.001 -179.9902 179.9944 -59.2976 59.2859 -0.0008 -120.7081 120.7047 179.978 59.2708 -59.3164 0.0008 -120.515 120.5183 -179.9775 59.5067 -59.46 -179.9926 0.0187 -0.0161 179.9951 0.0001 180.0 -0.0001 -179.9999 0.0005 -179.9996 118.8664 -61.1338 -118.8623 61.1375 179.9998 -0.0001 0.0 -179.9999 -179.9999 0.0001 -0.0001 179.9999 179.9997 -0.0004 -60.7568 119.2431 60.7535 -119.2467 0.0001 -179.9999 -179.9999 0.0001 0.0 179.9998 180.0 -0.0002 -179.9999 -0.0001 0.0002 179.9999 180.0 0.0 0.0002 -179.9998 0.0 179.9999 -179.9997 0.0001 0.0 -179.9999 180.0 0.0 -0.0001 179.9998 -180.0 0.0 179.9994 -59.5142 59.5129 63.54 -175.9735 -56.9465 -63.5402 56.9462 175.9733 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 185 192 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7986 LenP2D= 26171. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.44D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 Using GEDIIS/GDIIS optimizer. local minimum Step number 6 out of a maximum of 185 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00474 0.00597 0.00707 0.00821 0.00994 0.01285 0.01466 0.01680 0.01732 0.01771 0.01892 0.01947 0.01957 0.01958 0.02085 0.02099 0.02125 0.02164 0.02227 0.02276 0.04084 0.05405 0.05580 0.05620 0.05825 0.05859 0.06660 0.06961 0.07154 0.08298 0.08366 0.08865 0.09850 0.11107 0.13490 0.14321 0.15821 0.15999 0.16000 0.16000 0.16001 0.16008 0.16155 0.20738 0.21991 0.22268 0.23097 0.23582 0.23826 0.24218 0.24423 0.24758 0.24967 0.25001 0.25842 0.26284 0.29184 0.30237 0.31158 0.31394 0.32186 0.32207 0.32228 0.32361 0.32546 0.32792 0.33280 0.33291 0.33802 0.33997 0.34094 0.34637 0.34809 0.34865 0.34920 0.35054 0.37321 0.37935 0.38391 0.39303 0.40960 0.42117 0.43692 0.47694 0.48202 0.48749 0.50889 0.52867 0.58436 0.87849 RFO step: Lambda=-2.67540220D-07. 1 2 3 0.00106467 0.00000107 0.00000000 0.00000036 0.00000015 0.00000015 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 R32 R33 R34 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 A59 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 2.66442 2.81695 2.38595 2.81043 2.80251 2.59060 2.52761 2.63593 2.85794 2.09279 2.09279 2.71900 2.62566 2.86592 2.09012 2.09012 2.71591 2.07198 2.74648 2.70597 2.70187 2.64045 2.07279 2.64129 2.06789 2.70479 2.07000 2.07006 2.88318 2.08847 2.08847 2.08884 2.08535 2.08535 2.00240 1.99830 2.09744 2.18744 2.03059 1.78744 1.93200 1.93194 1.97385 1.97385 1.86568 1.92533 2.28249 2.07536 1.78298 1.94989 1.94993 1.95621 1.95621 1.87016 2.18854 2.16393 1.93072 2.06720 2.12783 2.08815 2.06662 2.14047 2.07609 2.13807 2.06382 2.08130 2.17006 1.92913 2.18400 2.10459 2.07707 2.10152 2.10207 2.05251 2.12861 2.10024 2.09638 2.08657 2.10208 2.09515 2.08595 1.86019 1.89553 1.89548 1.96243 1.96243 1.88582 1.91572 1.93611 1.93611 1.89143 1.89143 1.89185 0.00122 3.14008 3.14149 -1.02351 1.02332 0.00003 -2.10882 2.10885 3.14148 1.03263 -1.03289 -0.00003 -2.09417 2.09413 -3.14146 1.04758 -1.04731 -3.14013 -0.00129 0.00130 3.14013 0.00000 3.14158 0.00000 3.14159 -0.00002 3.14157 2.07968 -1.06191 -2.07966 1.06193 3.14159 0.00001 0.00000 -3.14158 -3.14159 0.00000 0.00000 -3.14159 -3.14157 0.00001 -1.05186 2.08972 1.05185 -2.08975 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 -3.14157 -1.05182 1.05187 1.06660 -3.12684 -1.02316 -1.06660 1.02315 3.12683 -0.00010 -0.00002 -0.00007 0.00003 0.00003 0.00009 0.00002 -0.00005 -0.00002 -0.00001 -0.00002 0.00000 0.00005 -0.00003 -0.00002 -0.00002 0.00000 0.00002 0.00003 0.00003 0.00002 0.00002 0.00002 0.00002 0.00001 0.00006 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00002 0.00003 -0.00001 0.00001 0.00000 0.00002 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00002 0.00002 0.00001 -0.00001 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00008 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00009 0.00009 -0.00009 0.00009 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00003 0.00001 -0.00003 0.00003 -0.00009 0.00000 0.00002 0.00000 0.00001 0.00001 0.00003 -0.00001 -0.00002 0.00001 0.00001 0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00005 0.00004 -0.00002 -0.00001 -0.00001 -0.00003 -0.00004 0.00001 0.00003 0.00002 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00007 0.00003 -0.00005 -0.00004 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00010 -0.00018 0.00008 0.00001 0.00002 -0.00002 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 0.00001 -0.00001 0.00000 -0.00005 -0.00003 0.00001 0.00003 0.00002 0.00002 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00001 -0.00111 0.00137 0.00004 0.00002 0.00004 -0.00005 -0.00005 -0.00004 0.00002 0.00002 0.00003 0.00005 0.00009 0.00000 -0.00003 0.00001 -0.00007 -0.00130 0.00120 -0.00122 0.00128 0.00000 0.00001 0.00000 0.00000 0.00004 0.00003 -0.00002 -0.00002 0.00003 0.00003 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00002 0.00002 0.00003 -0.00004 -0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 -0.00004 -0.00001 0.00003 0.00002 0.00004 -0.00004 -0.00005 -0.00002 -0.00019 -0.00004 -0.00012 0.00019 0.00007 0.00029 0.00004 -0.00015 -0.00008 -0.00005 -0.00005 -0.00005 0.00009 -0.00008 -0.00007 -0.00007 -0.00004 0.00004 0.00005 0.00004 0.00003 0.00001 0.00005 0.00000 0.00002 0.00014 0.00001 0.00003 -0.00003 0.00001 0.00001 0.00000 0.00007 0.00007 0.00023 -0.00011 0.00010 0.00000 0.00005 0.00002 -0.00007 -0.00006 0.00002 0.00002 0.00006 0.00002 -0.00011 0.00009 0.00003 -0.00018 -0.00018 0.00017 0.00017 -0.00001 -0.00012 0.00008 0.00004 -0.00003 -0.00006 0.00009 -0.00007 0.00004 0.00003 0.00008 -0.00004 -0.00004 -0.00007 0.00023 -0.00016 0.00001 -0.00010 0.00009 0.00003 -0.00003 -0.00001 -0.00003 0.00006 -0.00002 0.00000 0.00001 -0.00001 -0.00001 0.00003 0.00003 -0.00003 -0.00003 0.00002 0.00019 -0.00004 -0.00004 -0.00002 -0.00002 -0.00008 -0.00009 0.00012 0.00001 -0.00002 0.00004 0.00000 0.00000 0.00000 0.00003 0.00003 0.00003 0.00000 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0.00008 -0.00004 -0.00003 0.00004 -0.00008 2.66420 2.81688 2.38585 2.81059 2.80261 2.59079 2.52765 2.63580 2.85786 2.09275 2.09275 2.71898 2.62575 2.86582 2.09007 2.09006 2.71588 2.07202 2.74655 2.70603 2.70192 2.64046 2.07284 2.64130 2.06791 2.70493 2.07001 2.07009 2.88313 2.08848 2.08848 2.08883 2.08542 2.08542 2.00258 1.99823 2.09752 2.18743 2.03063 1.78742 1.93189 1.93190 1.97390 1.97389 1.86575 1.92538 2.28237 2.07544 1.78299 1.94978 1.94978 1.95633 1.95634 1.87016 2.18843 2.16400 1.93076 2.06718 2.12777 2.08824 2.06655 2.14051 2.07612 2.13814 2.06379 2.08125 2.17009 1.92918 2.18391 2.10461 2.07699 2.10159 2.10210 2.05248 2.12860 2.10020 2.09642 2.08657 2.10209 2.09515 2.08595 1.86013 1.89552 1.89552 1.96242 1.96242 1.88586 1.91587 1.93609 1.93609 1.89141 1.89141 1.89177 0.00001 3.14157 3.14154 -1.02351 1.02340 -0.00002 -2.10887 2.10881 3.14153 1.03268 -1.03282 0.00002 -2.09421 2.09426 -3.14152 1.04743 -1.04728 -3.14155 0.00000 -0.00001 3.14154 0.00000 -3.14159 0.00000 3.14159 0.00001 -3.14158 2.07961 -1.06199 -2.07958 1.06201 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 3.14158 -0.00001 -1.05196 2.08964 1.05193 -2.08966 0.00000 -3.14159 -3.14159 0.00000 0.00000 -3.14159 3.14159 0.00000 3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 0.00000 3.14159 0.00000 -3.14159 3.14159 0.00000 0.00000 3.14159 -3.14159 0.00000 0.00000 -3.14159 -3.14159 0.00000 3.14159 -1.05179 1.05178 1.06662 -3.12676 -1.02319 -1.06663 1.02318 3.12675 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000099 0.000024 0.005085 0.001065 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.282937e-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 R32 R33 R34 1 1 2 3 3 3 4 4 5 5 5 6 6 7 7 7 9 9 10 10 11 13 13 14 14 15 15 16 17 17 17 18 18 18 12 17 12 5 7 12 8 11 6 19 20 8 9 8 21 22 10 23 11 13 14 15 24 16 25 16 26 27 18 28 29 30 31 32 1.4099 1.4907 1.2626 1.4872 1.483 1.3709 1.3376 1.3949 1.5124 1.1075 1.1075 1.4388 1.3894 1.5166 1.106 1.106 1.4372 1.0964 1.4534 1.4319 1.4298 1.3973 1.0969 1.3977 1.0943 1.4313 1.0954 1.0954 1.5257 1.1052 1.1052 1.1054 1.1035 1.1035 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-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 = 0.0001|-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 A52 A53 A54 A55 A56 A57 A58 A59 12 5 5 7 8 3 3 3 6 6 19 5 5 8 3 3 3 8 8 21 4 4 6 6 6 10 9 9 11 4 4 10 1 1 2 10 10 15 11 11 16 13 13 16 14 14 15 1 1 1 18 18 28 17 17 17 30 30 31 1 3 3 3 4 5 5 5 5 5 5 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 17 7 12 12 11 6 19 20 19 20 20 8 9 9 8 21 22 21 22 22 6 7 7 10 23 23 11 13 13 10 14 14 2 3 3 15 24 24 16 25 25 16 26 26 15 27 27 18 28 29 28 29 29 30 31 32 31 32 32 114.7291 114.4943 120.1746 125.3311 116.344 102.4125 110.6953 110.6922 113.0932 113.0931 106.8954 110.3136 130.7773 118.9092 102.1573 111.7206 111.723 112.0827 112.0824 107.1521 125.394 123.9838 110.6222 118.442 121.9158 119.6422 118.4086 122.6399 118.9515 122.5022 118.2483 119.2495 124.3352 110.5308 125.1337 120.5843 119.0073 120.4084 120.4397 117.5999 121.9604 120.3347 120.1136 119.5517 120.4403 120.0434 119.5163 106.5812 108.6058 108.603 112.4387 112.4392 108.0495 109.7628 110.9309 110.9312 108.3707 108.3709 108.3948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 17 17 12 12 12 7 7 7 12 12 12 5 5 5 12 12 12 5 5 7 7 11 11 8 8 3 3 19 19 20 20 5 5 9 9 5 5 8 8 3 3 21 21 22 22 6 6 23 23 9 9 13 13 9 9 11 11 4 4 10 10 10 10 24 24 11 11 25 25 13 13 26 26 1 1 1 28 28 28 29 29 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 17 17 17 17 17 17 17 17 12 12 17 17 17 5 5 5 5 5 5 7 7 7 7 7 7 12 12 12 12 8 8 11 11 6 6 6 6 6 6 8 8 8 8 9 9 9 9 8 8 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 16 16 16 16 18 18 18 18 18 18 18 18 2 3 18 28 29 6 19 20 6 19 20 8 21 22 8 21 22 1 2 1 2 6 7 10 14 8 9 8 9 8 9 4 7 4 7 10 23 10 23 4 6 4 6 4 6 11 13 11 13 4 14 4 14 15 24 15 24 16 25 16 25 16 26 16 26 15 27 15 27 14 27 14 27 30 31 32 30 31 32 30 31 0.07 179.9136 179.9941 -58.6429 58.6321 0.0018 -120.8263 120.8283 179.9933 59.1652 -59.1802 -0.0015 -119.9869 119.9847 -179.9925 60.0221 -60.0063 -179.9162 -0.0741 0.0743 179.9165 0.0001 -180.0006 -0.0001 179.9997 -0.0013 -180.0014 119.157 -60.8431 -119.156 60.8439 179.9998 0.0004 -0.0001 -179.9995 -179.9999 0.0002 0.0 180.0001 180.0012 0.0006 -60.267 119.7324 60.2667 -119.7339 0.0001 -179.9998 -180.0 0.0001 -0.0001 -179.9998 179.9999 0.0001 179.9999 -0.0001 0.0 -180.0 -179.9999 0.0001 -0.0001 179.9999 0.0 -180.0 179.9999 0.0 0.0 180.0 -180.0 0.0 0.0 -180.0 -180.0 0.0 180.0016 -60.2647 60.2675 61.1116 -179.1547 -58.6225 -61.1116 58.6221 -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 = -0.0001|-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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 228.16199999999986 AuxInfo=1/0/N:18,17,15,16,13,14,9,5,7,10,6,11,8,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:32OO1NN2CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s4s6s7;s6;s9;s4s10;s1s2s3;s10;s11;s13;s14s15;s1;s17;s5;s5;s7;s7;s9;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.295746 0.000000 2.261083 2.320701 0.000000 5.203007 5.951431 3.631959 0.000000 3.690119 2.916347 1.499449 3.691509 0.000000 4.569282 4.325612 2.351458 2.456071 1.500312 0.000000 2.696599 3.686659 1.493759 2.511903 2.500290 2.435353 0.000000 4.146709 4.657769 2.349258 1.317397 2.426514 1.457774 1.509402 0.000000 5.928918 5.515421 3.696671 2.870819 2.599349 1.361546 3.713146 2.433500 0.000000 6.781738 6.729233 4.678506 2.475713 3.860341 2.404081 4.253656 2.756486 1.438842 0.000000 6.445233 6.877589 4.619698 1.402920 4.249129 2.774541 3.759430 2.317362 2.467241 1.424773 0.000000 1.384854 1.217116 1.379886 4.934926 2.520316 3.681152 2.544769 3.692572 4.991938 6.045106 5.987732 0.000000 8.192059 8.008122 6.052278 3.756652 5.097619 3.724281 5.679118 4.179753 2.507607 1.425566 2.453642 7.402626 0.000000 7.629224 8.248972 5.958347 2.426240 5.675192 4.204007 4.937031 3.613075 3.778244 2.470792 1.429467 7.304690 2.824875 0.000000 9.102598 9.158831 7.075562 4.209597 6.283308 4.833396 6.472148 4.970132 3.756946 2.429657 2.807333 8.450873 1.375295 2.430912 0.000000 8.852034 9.265295 7.034663 3.683989 6.527491 5.027238 6.157213 4.740417 4.258649 2.820256 2.423869 8.407187 2.431668 1.374009 1.423604 0.000000 1.474431 2.697960 3.612565 6.671136 4.921862 5.960771 4.169290 5.618847 7.309223 8.227539 7.919627 2.408844 9.628927 9.096665 10.566941 10.325891 0.000000 2.343751 4.161144 4.591485 7.059652 6.033852 6.847080 4.701529 6.210894 8.207788 8.941569 8.407998 3.637169 10.365942 9.433247 11.165253 10.739785 1.512809 0.000000 4.083478 2.942519 2.153667 4.401996 1.113543 2.187886 3.249518 3.196049 3.004910 4.323346 4.852974 2.838251 5.443065 6.263256 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 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 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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|31 H 1S|2S|32 H 1S|2S 1.13233 0.85934 0.94507 0.89641 1.01951 1.13261 1.28938 0.21294 0.32551 0.48267 1.13242 0.85928 0.96738 0.83951 1.23265 1.11023 1.07826 0.37579 0.27288 0.39997 1.15915 0.83116 0.81647 0.67877 0.94362 0.92312 1.21904 0.09035 0.09200 0.44584 1.15972 0.83030 0.88391 0.76401 0.93093 1.16581 0.83876 -0.15018 0.27142 0.26924 1.17429 0.81420 0.72967 0.67794 0.82279 0.85862 0.96664 0.08526 0.10412 0.23721 1.17433 0.81386 0.75622 0.39226 0.93273 0.90362 0.77805 -0.15665 -0.10973 0.21742 1.17430 0.81416 0.73258 0.66051 0.85840 0.81653 0.96847 0.07403 0.06368 0.23685 1.17439 0.81383 0.76695 0.42767 0.90931 0.89897 0.76303 -0.02756 0.23494 0.21845 1.17432 0.81392 0.74992 0.56499 0.93343 0.94793 0.75687 0.05265 0.22410 0.22473 1.17431 0.81388 0.75847 0.37670 0.93027 0.91849 0.77806 -0.13585 -0.26080 0.21030 1.17436 0.81383 0.76393 0.39523 0.87817 0.92307 0.78791 0.03765 0.06887 0.21680 1.17439 0.81438 0.79683 0.10948 0.87381 0.84464 0.80556 0.06816 0.06721 0.15925 1.17434 0.81401 0.75296 0.53993 0.91943 0.94830 0.76576 0.06395 0.18418 0.24660 1.17437 0.81400 0.75643 0.53194 0.92461 0.94889 0.75033 0.01294 0.19155 0.22668 1.17438 0.81410 0.75495 0.53057 0.94940 0.91845 0.75398 0.14196 -0.02754 0.23943 1.17439 0.81411 0.75629 0.53052 0.94530 0.92287 0.75291 0.06809 0.01457 0.24316 1.17443 0.81420 0.75248 0.58863 0.66296 0.93992 0.97977 0.02900 0.07076 0.20431 1.17420 0.81433 0.72731 0.67439 0.92698 0.86823 0.93658 0.21018 0.12265 0.22952 0.50723 0.24250 0.50723 0.24251 0.50562 0.23920 0.50562 0.23920 0.51764 0.22120 0.51874 0.24195 0.51344 0.21766 0.51844 0.24742 0.51793 0.24528 0.51425 0.26061 0.51425 0.26061 0.51125 0.27719 0.51060 0.25887 0.51060 0.25887 -1.8779 0.0562 0.0000 1.8787 -89.1900 -103.6926 -106.2721 -13.5775 0.0010 0.0013 10.5282 -3.9744 -6.5538 -13.5775 0.0010 0.0013 -63.8862 6.5583 0.0899 -51.0466 -58.3999 0.0250 10.0644 2.2103 0.0330 0.0124 -6696.0461 -1025.0872 -134.7026 -180.9375 0.1745 -13.3399 0.0186 0.1745 0.0101 -1473.8195 -1368.6844 -198.9227 0.0440 0.0879 14.2096 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 0 0 228.16199999999986 AuxInfo=1/0/N:18,17,15,16,13,14,9,5,7,10,6,11,8,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:32OO1NN2CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s4s6s7;s6;s9;s4s10;s1s2s3;s10;s11;s13;s14s15;s1;s17;s5;s5;s7;s7;s9;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364374 0.000000 2.285398 2.337871 0.000000 5.241014 5.964617 3.631292 0.000000 3.690384 2.856258 1.487217 3.713906 0.000000 4.585627 4.290341 2.337941 2.467516 1.512357 0.000000 2.725244 3.709624 1.483023 2.521262 2.498009 2.430507 0.000000 4.177533 4.650255 2.333814 1.337552 2.422462 1.438835 1.516581 0.000000 5.972993 5.494846 3.711871 2.887974 2.638677 1.389442 3.733792 2.435917 0.000000 6.828798 6.716994 4.690219 2.497321 3.895770 2.428622 4.276052 2.769503 1.437195 0.000000 6.476508 6.873665 4.615950 1.394874 4.276151 2.790972 3.761863 2.321761 2.483010 1.453376 0.000000 1.409948 1.262591 1.370885 4.931608 2.478042 3.652906 2.535766 3.674243 4.990517 6.044388 5.977126 0.000000 8.246409 7.999560 6.073551 3.780073 5.145602 3.759935 5.707748 4.199009 2.517128 1.431936 2.485472 7.410425 0.000000 7.665396 8.251598 5.957022 2.424403 5.702741 4.220725 4.944547 3.625645 3.788075 2.487409 1.429768 7.298459 2.845140 0.000000 9.172289 9.174369 7.110976 4.241444 6.348121 4.885163 6.513670 5.007008 3.786557 2.457401 2.847239 8.475599 1.397264 2.455482 0.000000 8.914562 9.285404 7.060582 3.708457 6.582628 5.070298 6.191117 4.775600 4.285277 2.848729 2.454128 8.425979 2.453799 1.397712 1.431314 0.000000 1.490664 2.763280 3.644127 6.728262 4.917195 5.980763 4.215392 5.663044 7.355300 8.282275 7.966451 2.443048 9.689926 9.152233 10.647880 10.405221 0.000000 2.418251 4.257054 4.696966 7.229866 6.105876 6.959872 4.848357 6.363817 8.349107 9.103232 8.566170 3.721998 10.533532 9.606767 11.357633 10.935886 1.525712 0.000000 4.077458 2.862861 2.145315 4.424273 1.107454 2.197166 3.247276 3.190925 3.040868 4.357269 4.881609 2.794991 5.491787 6.292758 6.745490 7.088137 5.151086 6.423846 0.000000 4.078305 2.863840 2.145279 4.424267 1.107456 2.197167 3.247259 3.190919 3.040873 4.357271 4.881606 2.795043 5.491792 6.292756 6.745493 7.088137 5.152561 6.425473 1.779268 0.000000 2.742619 4.091465 2.153316 2.887133 3.251507 3.190980 1.106045 2.187367 4.423029 4.842556 4.179546 2.892772 6.247856 5.223500 6.955434 6.516008 4.145982 4.574869 4.138673 3.736503 0.000000 2.741333 4.090783 2.153345 2.887127 3.251518 3.190987 1.106044 2.187363 4.423039 4.842562 4.179546 2.892714 6.247862 5.223496 6.955437 6.516006 4.144129 4.572554 3.736539 4.138668 1.779947 0.000000 6.577480 5.711775 4.293799 3.984390 2.964627 2.177970 4.608476 3.449285 1.096447 2.196920 3.480320 5.439472 2.763395 4.678386 4.153119 4.940832 7.870974 8.990709 3.122627 3.122637 5.314764 5.314776 0.000000 8.710632 8.168287 6.460653 4.674447 5.334804 4.127408 6.326617 4.865966 2.750466 2.185602 3.477401 7.736793 1.096873 3.942013 2.169558 3.451913 10.104706 11.065948 5.552762 5.552769 6.919466 6.919474 2.541803 0.000000 7.685264 8.573512 6.238082 2.609810 6.233227 4.829277 5.034082 3.939587 4.646755 3.466100 2.165964 7.518002 3.939136 1.094281 3.460849 2.184094 9.145516 9.427061 6.871642 6.871638 5.174621 5.174612 5.614867 5.035978 0.000000 10.235407 10.141645 8.138510 5.336488 7.294359 5.869530 7.593926 6.082593 4.678359 3.451301 3.942533 9.495443 2.165189 3.440576 1.095394 2.189774 11.704874 12.440912 7.635590 7.635595 8.038312 8.038315 4.864436 2.502034 4.361530 0.000000 9.828055 10.317709 8.061435 4.587568 7.650611 6.139051 7.105033 5.747074 5.380703 3.944066 3.447920 9.417928 3.439028 2.164871 2.189417 1.095429 11.315810 11.759547 8.162279 8.162279 7.364245 7.364242 6.019389 4.348345 2.525461 2.511260 0.000000 2.120079 2.699586 3.955045 7.187121 5.078537 6.243777 4.696409 6.068439 7.582123 8.584991 8.369199 2.694640 9.965631 9.594890 10.976833 10.808807 1.105172 2.199184 5.071731 5.377829 4.855954 4.514461 8.013123 10.315682 9.644800 12.014393 11.744370 0.000000 2.120043 2.700247 3.955823 7.188553 5.079886 6.245388 4.697211 6.069805 7.583993 8.586914 8.370924 2.694516 9.967716 9.596631 10.978921 10.810739 1.105172 2.199189 5.377645 5.074669 4.516771 4.854802 8.015079 10.317848 9.646363 12.016572 11.746294 1.788766 0.000000 3.391257 4.892284 5.672634 8.331201 7.028726 7.974192 5.929636 7.441663 9.362684 10.165754 9.661603 4.578756 11.593357 10.711545 12.443025 12.038307 2.165666 1.105364 7.278794 7.280654 5.657549 5.655130 9.955680 12.095056 10.529330 13.523304 12.864827 2.547024 2.547031 0.000000 2.672696 4.684037 4.808219 7.015074 6.244590 6.964554 4.759864 6.251907 8.337338 8.996126 8.368804 4.005562 10.421809 9.338380 11.177646 10.684466 2.179105 1.103522 6.737080 6.497953 4.243970 4.601853 9.039663 11.007842 9.096992 12.264728 11.467917 3.113712 2.548203 1.791218 0.000000 2.672724 4.683655 4.807576 7.013600 6.243488 6.963104 4.759068 6.250575 8.335631 8.994284 8.367072 4.005644 10.419808 9.336583 11.175588 10.682504 2.179109 1.103522 6.495337 6.737529 4.603531 4.241000 9.037922 11.005805 9.095328 12.262586 11.465939 2.548203 3.113718 1.791219 1.789995 0.000000 1.4116436 0.1698725 0.1522126 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 9316 NPrTT= 48006 LenC2= 7961 LenP2D= 26031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.57D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -800.529052146058 -800.496573472763 0.032478673296 -800.730516276290 -0.233942803527 -800.688423627532 0.042092648758 -800.800115281563 -0.111691654031 -800.821835564043 -0.021720282480 -800.822499458350 -0.000663894307 -800.822610454536 -0.000110996185 -800.822615708341 -0.000005253805 -800.822539007879 0.000076700461 -800.822538073552 0.000000934327 -800.822539428564 -0.000001355012 -800.822539425971 0.000000002593 -800.822539442455 -0.000000016483 -800.822539443384 -0.000000000929 -800.822539443397 -0.000000000013 -800.822539443405 -0.000000000008 -800.822539443 17 7.975117921531e+02 -4.299004152557e+03 1.484466353415e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -7.38825151e-01 2.21299123e-02 1.05633311e-05 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 8 8 7 7 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 -0.004128382 -0.013612456 -0.000003281 0.026808551 0.059348017 -0.000017727 -0.010616106 -0.000579149 -0.000016105 -0.012418410 -0.011929388 0.000000428 0.014138877 0.003182441 0.000003637 0.020872021 -0.017243056 0.000001582 0.010690367 -0.001753432 0.000002933 0.006462098 0.020758244 -0.000000381 -0.018657817 0.003078457 -0.000000426 -0.000973495 0.013146412 -0.000001144 0.009161605 -0.017446079 0.000001482 -0.040038423 -0.039568283 0.000035108 0.009712865 0.009857264 -0.000000149 0.016977542 -0.005063005 0.000000532 -0.014397678 -0.006166125 0.000000254 -0.017361331 0.001484773 -0.000000428 -0.003599325 -0.001933827 -0.000000886 0.006452842 -0.006577486 0.000000411 -0.000423537 -0.000859673 0.003636354 -0.000426164 -0.000857819 -0.003637653 -0.002258313 0.001254145 -0.004344046 -0.002257412 0.001257423 0.004343158 -0.000757332 0.005021192 -0.000000272 -0.001121112 0.004832363 -0.000000419 0.001759569 -0.001176450 0.000000059 -0.003580165 0.002177563 -0.000000242 -0.002431464 -0.002894845 0.000000076 0.004319169 0.000490848 0.001083181 0.004316790 0.000490440 -0.001084854 0.005870876 0.000052887 -0.000000906 -0.001047730 0.000615232 0.003934039 -0.001048974 0.000613371 -0.003934314 0.059348017 0.011135864 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -800.830466585563 -800.830480595870 -0.000014010308 -800.830480620178 -0.000000024307 -800.830480657316 -0.000000037138 -800.830480675792 -0.000000018476 -800.830480676095 -0.000000000303 -800.830480676207 -0.000000000112 -800.830480676209 -0.000000000002 -800.830480676 8 7.969794361227e+02 -4.282148791374e+03 1.476354892641e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=240953178. IVT= 150902 IEndB= 150902 NGot= 939524096 MDV= 703135479 LenX= 703135479 LenY= 703091774 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -18.791785 -18.735613 -14.036436 -14.007231 -10.033082 -9.955882 -9.951521 -9.950509 -9.949860 -9.944790 -9.934724 -9.934025 -9.933289 -9.920335 -9.919780 -9.919077 -9.913257 -9.891538 -0.997110 -0.915879 -0.889601 -0.864554 -0.782585 -0.755298 -0.715299 -0.697081 -0.687766 -0.666816 -0.640702 -0.575254 -0.567504 -0.558881 -0.550506 -0.514662 -0.491622 -0.469777 -0.464329 -0.449594 -0.444113 -0.422965 -0.410385 -0.406530 -0.394704 -0.386388 -0.385034 -0.376803 -0.375724 -0.371800 -0.356532 -0.356220 -0.348629 -0.343614 -0.324933 -0.318766 -0.315846 -0.304482 -0.296874 -0.281900 -0.241057 -0.235267 -0.218982 -0.216944 -0.214622 -0.205084 -0.092812 -0.055306 -0.030788 0.000842 0.031124 0.049782 0.072076 0.082862 0.095048 0.099134 0.107332 0.111486 0.115579 0.118667 0.124530 0.130908 0.132813 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22.444846 22.499802 22.535503 22.561068 22.583648 22.603155 22.622014 22.637210 22.669392 22.678661 22.749769 22.768609 31.502232 31.557563 41.524164 41.565541 29.116171 29.117763 22.045941 22.045559 15.958704 15.952844 15.957529 15.953962 15.959922 15.956972 15.952699 15.953734 15.953676 15.954319 15.955902 15.955874 15.954142 15.956607 2.392752 2.707775 1.841660 1.955463 1.574703 1.692921 1.624609 1.582394 1.601215 1.660648 1.670610 1.643158 1.677640 1.398568 1.547781 1.436337 1.605465 1.579102 1.231722 1.032674 1.562170 1.045873 1.626430 1.387225 1.455807 1.501721 1.025824 1.920203 1.114329 1.408643 1.256646 1.415862 1.700740 1.298793 1.485932 1.472822 1.161382 1.207873 2.076113 1.180395 2.243029 1.312987 2.434346 1.287188 1.911505 1.836359 1.526409 1.505301 1.479899 2.368968 1.703462 2.037944 1.475298 1.392618 1.336388 1.428614 1.283071 1.796662 1.321105 1.269537 1.212000 1.248056 1.265816 1.030959 1.520550 1.981315 1.076499 1.233535 1.639742 1.552521 1.223772 1.679380 1.493610 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57.393847 57.391472 57.380680 80.073061 80.066964 105.848662 105.841791 7.969794361227D+02 PT1323.100S 2018-03-26T04:00:17.000+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 31 32 O O N N 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 -0.295788 -0.268368 -0.199530 0.036073 -0.470734 0.297892 -0.399507 -0.179974 -0.442876 0.436176 -0.059820 0.286299 -0.409466 -0.331732 -0.249676 -0.222205 -0.216463 -0.684361 0.250264 0.250260 0.255172 0.255176 0.261157 0.239313 0.268894 0.234140 0.236794 0.225137 0.225142 0.211558 0.230527 0.230526 0.00000 -9.95588 -9.95152 -9.95051 -9.94986 -9.94479 -9.93472 -9.93403 -9.93329 -9.92034 -9.91978 -9.91908 -9.91326 -9.89154 -0.99711 -0.91588 -0.88960 -0.86455 -0.78259 -0.75530 -0.71530 -0.69708 -0.68777 -0.66682 -0.64070 -0.57525 -0.56750 -0.55888 -0.55051 -0.51466 -0.49162 -0.46978 -0.46433 -0.44959 -0.44411 -0.42297 -0.41039 -0.40653 -0.39470 -0.38639 -0.38503 -0.37680 -0.37572 -0.37180 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1.07828 1.08290 1.08534 1.09014 1.12372 1.12584 1.13314 1.17426 1.20257 1.25948 1.27921 1.29556 1.32884 1.34727 1.45645 1.48196 1.49535 1.50311 1.67513 1.74797 22.29612 22.37866 22.44485 22.49980 22.53550 22.56107 22.58365 22.60315 22.62201 22.63721 22.66939 22.67866 22.74977 22.76861 31.50223 31.55756 41.52416 41.56554 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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|V|V|V|V|V|V|V|V|V|V|V|V -18.79179 -18.73561 -14.03644 -14.00723 -10.03308 -9.95588 -9.95152 -9.95051 -9.94986 -9.94479 -9.93472 -9.93403 -9.93329 -9.92034 -9.91978 -9.91908 -9.91326 -9.89154 -0.99711 -0.91588 -0.88960 -0.86455 -0.78259 -0.75530 -0.71530 -0.69708 -0.68777 -0.66682 -0.64070 -0.57525 -0.56750 -0.55888 -0.55051 -0.51466 -0.49162 -0.46978 -0.46433 -0.44959 -0.44411 -0.42297 -0.41039 -0.40653 -0.39470 -0.38639 -0.38503 -0.37680 -0.37572 -0.37180 -0.35653 -0.35622 -0.34863 -0.34361 -0.32493 -0.31877 -0.31585 -0.30448 -0.29687 -0.28190 -0.24106 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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 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 31 H 1S 2S 32 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|31 H 1S|2S|32 H 1S|2S 1.13238 0.85932 0.94673 0.90748 1.01065 1.11901 1.28948 0.22049 0.33783 0.48451 1.13251 0.85920 0.97060 0.86229 1.23364 1.07136 1.07876 0.39931 0.27975 0.41551 1.15913 0.83116 0.81817 0.66907 0.95090 0.93237 1.21296 0.08445 0.08603 0.43684 1.15975 0.83027 0.88550 0.77358 0.92763 1.15723 0.83904 -0.14362 0.27081 0.27262 1.17428 0.81420 0.73091 0.67180 0.82248 0.85778 0.97268 0.08798 0.10106 0.23989 1.17435 0.81389 0.75495 0.40478 0.92357 0.90404 0.77675 -0.14616 -0.11884 0.21879 1.17428 0.81417 0.73365 0.65332 0.85498 0.82307 0.97427 0.07734 0.06532 0.23592 1.17440 0.81383 0.76582 0.43400 0.90257 0.90041 0.76347 -0.01843 0.22022 0.22215 1.17436 0.81394 0.74986 0.57979 0.92444 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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 31 32 O O N N 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 -0.307891 -0.302935 -0.181098 0.027187 -0.473032 0.293868 -0.406324 -0.178441 -0.440734 0.437679 -0.055135 0.304230 -0.405424 -0.324947 -0.247568 -0.225203 -0.211052 -0.675028 0.256402 0.256370 0.259047 0.259077 0.257053 0.236106 0.265785 0.231461 0.233736 0.224850 0.224827 0.210510 0.228315 0.228309 0.00000 -7.70338705e-01 -1.21742666e-02 -5.52344679e-04 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.9580 -0.0309 -0.0014 1.9583 -88.1103 -103.9597 -106.7378 -14.0239 0.0014 0.0001 11.4923 -4.3571 -7.1352 -14.0239 0.0014 0.0001 -54.0905 7.9611 0.0233 -51.3939 -58.9900 -0.0718 11.8898 2.1137 -0.0048 0.0276 -6720.9224 -1027.0502 -135.4757 -173.8187 -0.1029 4.6814 -0.0317 -0.1005 -0.0116 -1499.6981 -1400.4457 -199.5071 -0.0033 0.0011 18.9236 0 -800.8304807 7.22E-9 5.274E-5 8.5442484,-3.2393866,-5.3048618,-10.4264091,0.0010498,0.0000951 C01 [X(C14H14N2O2)] -0.7703387 -0.0121743 -0.0005523 @ -0.000023720 0.000092777 0.000090660 -0.000048757 -0.000054553 0.000134293 -0.000037919 0.000001144 0.000084322 -0.000079826 0.000014823 -0.000000354 -0.000064952 0.000061887 0.000019020 0.000055395 -0.000044340 0.000001836 -0.000071599 -0.000047438 0.000012306 0.000075901 -0.000007314 0.000004350 -0.000045811 0.000011542 -0.000000800 0.000009561 0.000021018 -0.000000194 0.000086203 -0.000029092 -0.000000863 0.000180518 -0.000026770 -0.000352648 -0.000024205 -0.000009886 0.000000203 -0.000004810 -0.000006590 0.000000310 -0.000020607 0.000051922 -0.000000079 0.000009905 -0.000053876 0.000000094 -0.000024971 -0.000016867 0.000018018 0.000020697 0.000053224 0.000002641 0.000009627 -0.000017224 0.000005562 -0.000003921 -0.000010272 -0.000010986 0.000003634 0.000011125 -0.000017223 0.000013905 0.000019794 0.000014350 0.000005831 0.000015430 0.000000222 0.000007917 0.000018440 0.000000011 0.000005423 -0.000007620 -0.000000030 -0.000008902 -0.000005405 0.000000039 -0.000010391 -0.000007895 -0.000000032 -0.000004326 0.000003693 -0.000006440 0.000008955 -0.000000128 0.000003110 -0.000000085 -0.000006830 -0.000001120 -0.000009010 -0.000012613 0.000017591 -0.000009660 -0.000012106 -0.000018167 228.16199999999986 AuxInfo=1/0/N:18,17,15,16,13,14,9,5,7,10,6,11,8,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:32OO1NN2CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s4s6s7;s6;s9;s4s10;s1s2s3;s10;s11;s13;s14s15;s1;s17;s5;s5;s7;s7;s9;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000277755 EM64L-G09RevD.01 26-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C14H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 228.16199999999986 0 1 AuxInfo=1/0/N:18,17,15,16,13,14,9,5,7,10,6,11,8,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:32OO1NN2CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s4s6s7;s6;s9;s4s10;s1s2s3;s10;s11;s13;s14s15;s1;s17;s5;s5;s7;s7;s9;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-857.inp" -scrdir="/scratch/" chk=000277755-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000277755 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 16 16 14 14 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 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 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 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| 0.000353 0.000052 0.005186 0.001528 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.806596e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1207.9839614903 208 488 208 64 64 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 32 32 32 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 0 0 228.16199999999986 AuxInfo=1/0/N:18,17,15,16,13,14,9,5,7,10,6,11,8,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:32OO1NN2CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s4s6s7;s6;s9;s4s10;s1s2s3;s10;s11;s13;s14s15;s1;s17;s5;s5;s7;s7;s9;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364374 0.000000 2.285397 2.337871 0.000000 5.241014 5.964617 3.631292 0.000000 3.690385 2.856258 1.487217 3.713905 0.000000 4.585627 4.290341 2.337941 2.467516 1.512356 0.000000 2.725245 3.709624 1.483023 2.521261 2.498008 2.430506 0.000000 4.177533 4.650255 2.333815 1.337552 2.422462 1.438836 1.516580 0.000000 5.972993 5.494846 3.711871 2.887974 2.638677 1.389442 3.733792 2.435917 0.000000 6.828798 6.716994 4.690220 2.497322 3.895769 2.428622 4.276051 2.769503 1.437195 0.000000 6.476509 6.873666 4.615951 1.394874 4.276151 2.790972 3.761863 2.321762 2.483010 1.453376 0.000000 1.409948 1.262591 1.370885 4.931608 2.478042 3.652906 2.535767 3.674244 4.990518 6.044388 5.977127 0.000000 8.246409 7.999559 6.073551 3.780073 5.145601 3.759935 5.707747 4.199009 2.517128 1.431935 2.485472 7.410425 0.000000 7.665397 8.251598 5.957022 2.424404 5.702740 4.220725 4.944546 3.625645 3.788075 2.487409 1.429768 7.298459 2.845140 0.000000 9.172289 9.174369 7.110977 4.241445 6.348121 4.885164 6.513670 5.007009 3.786557 2.457401 2.847239 8.475600 1.397265 2.455482 0.000000 8.914563 9.285405 7.060583 3.708457 6.582628 5.070299 6.191117 4.775600 4.285278 2.848729 2.454128 8.425979 2.453800 1.397712 1.431315 0.000000 1.490663 2.763281 3.644126 6.728261 4.917196 5.980763 4.215392 5.663044 7.355300 8.282275 7.966451 2.443048 9.689926 9.152233 10.647880 10.405221 0.000000 2.418251 4.257054 4.696965 7.229865 6.105876 6.959872 4.848357 6.363816 8.349106 9.103232 8.566170 3.721997 10.533531 9.606767 11.357633 10.935885 1.525711 0.000000 4.077457 2.862861 2.145315 4.424272 1.107455 2.197165 3.247275 3.190924 3.040868 4.357268 4.881609 2.794991 5.491786 6.292757 6.745490 7.088137 5.151086 6.423846 0.000000 4.078305 2.863840 2.145279 4.424267 1.107456 2.197167 3.247260 3.190920 3.040874 4.357271 4.881607 2.795043 5.491792 6.292756 6.745494 7.088138 5.152561 6.425472 1.779268 0.000000 2.742620 4.091465 2.153316 2.887133 3.251507 3.190980 1.106045 2.187366 4.423029 4.842556 4.179546 2.892772 6.247855 5.223500 6.955434 6.516008 4.145982 4.574868 4.138672 3.736503 0.000000 2.741333 4.090783 2.153345 2.887127 3.251517 3.190987 1.106043 2.187363 4.423039 4.842562 4.179546 2.892714 6.247862 5.223496 6.955438 6.516007 4.144128 4.572553 3.736538 4.138668 1.779947 0.000000 6.577481 5.711775 4.293799 3.984389 2.964627 2.177970 4.608476 3.449285 1.096447 2.196919 3.480319 5.439473 2.763393 4.678386 4.153119 4.940831 7.870974 8.990709 3.122627 3.122638 5.314763 5.314775 0.000000 8.710633 8.168288 6.460654 4.674447 5.334804 4.127408 6.326616 4.865966 2.750467 2.185602 3.477401 7.736794 1.096873 3.942013 2.169557 3.451913 10.104707 11.065948 5.552762 5.552770 6.919466 6.919475 2.541803 0.000000 7.685264 8.573512 6.238082 2.609810 6.233227 4.829278 5.034081 3.939587 4.646755 3.466100 2.165963 7.518002 3.939136 1.094281 3.460849 2.184094 9.145516 9.427060 6.871641 6.871638 5.174620 5.174612 5.614866 5.035978 0.000000 10.235407 10.141645 8.138510 5.336488 7.294359 5.869530 7.593925 6.082593 4.678359 3.451301 3.942532 9.495443 2.165189 3.440576 1.095394 2.189774 11.704874 12.440911 7.635590 7.635596 8.038311 8.038315 4.864436 2.502033 4.361530 0.000000 9.828056 10.317709 8.061435 4.587568 7.650611 6.139052 7.105033 5.747074 5.380703 3.944067 3.447920 9.417929 3.439029 2.164871 2.189417 1.095429 11.315810 11.759547 8.162279 8.162280 7.364245 7.364242 6.019389 4.348345 2.525462 2.511260 0.000000 2.120078 2.699587 3.955045 7.187121 5.078537 6.243777 4.696409 6.068439 7.582123 8.584991 8.369199 2.694640 9.965631 9.594889 10.976834 10.808807 1.105172 2.199183 5.071732 5.377829 4.855954 4.514461 8.013123 10.315683 9.644800 12.014393 11.744370 0.000000 2.120042 2.700247 3.955822 7.188553 5.079886 6.245388 4.697211 6.069806 7.583993 8.586914 8.370924 2.694515 9.967716 9.596631 10.978922 10.810739 1.105172 2.199189 5.377645 5.074669 4.516771 4.854801 8.015079 10.317848 9.646363 12.016572 11.746294 1.788766 0.000000 3.391257 4.892284 5.672634 8.331201 7.028727 7.974192 5.929637 7.441663 9.362684 10.165754 9.661603 4.578756 11.593357 10.711545 12.443025 12.038308 2.165666 1.105365 7.278795 7.280654 5.657549 5.655130 9.955680 12.095057 10.529330 13.523304 12.864828 2.547024 2.547031 0.000000 2.672696 4.684038 4.808219 7.015074 6.244590 6.964554 4.759864 6.251907 8.337338 8.996126 8.368805 4.005562 10.421808 9.338380 11.177647 10.684465 2.179105 1.103522 6.737080 6.497953 4.243970 4.601852 9.039663 11.007842 9.096991 12.264728 11.467917 3.113712 2.548204 1.791218 0.000000 2.672724 4.683656 4.807576 7.013600 6.243489 6.963104 4.759068 6.250575 8.335631 8.994284 8.367073 4.005644 10.419808 9.336583 11.175589 10.682504 2.179109 1.103522 6.495337 6.737529 4.603531 4.241000 9.037922 11.005805 9.095327 12.262586 11.465940 2.548203 3.113719 1.791220 1.789995 0.000000 C14H14N2O2 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 0 0 228.16199999999986 AuxInfo=1/0/N:18,17,15,16,13,14,9,5,7,10,6,11,8,12,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:32OO1NN2CC3CC3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;s3;s5;s3;s4s6s7;s6;s9;s4s10;s1s2s3;s10;s11;s13;s14s15;s1;s17;s5;s5;s7;s7;s9;s13;s14;s15;s16;s17;s17;s18;s18;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4116434 0.1698725 0.1522126 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= 9316 NPrTT= 48006 LenC2= 7961 LenP2D= 26031. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 208 RedAO= T EigKep= 6.57D-04 NBF= 208 NBsUse= 208 1.00D-06 EigRej= -1.00D+00 NBFU= 208 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= 198 198 198 198 198 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -800.543231854311 -800.462863344682 0.080368509629 -800.722887238196 -0.260023893514 -800.694868283384 0.028018954813 -800.792153649421 -0.097285366037 -800.829889658824 -0.037736009403 -800.830333046394 -0.000443387571 -800.830516422013 -0.000183375618 -800.830540261016 -0.000023839003 -800.830543485478 -0.000003224462 -800.830491153450 0.000052332028 -800.830491092620 0.000000060830 -800.830491367141 -0.000000274521 -800.830491414003 -0.000000046862 -800.830491433581 -0.000000019579 -800.830491434029 -0.000000000448 -800.830491434069 -0.000000000040 -800.830491434067 0.000000000002 -800.830491434 18 7.969793362315e+02 -4.282148519237e+03 1.476354730081e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=240953522. IVT= 151246 IEndB= 151246 NGot= 939524096 MDV= 703135135 LenX= 703135135 LenY= 703091430 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= 21736 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523564 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=240811866. 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= 21736 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 9.31D-15 1.01D-09 XBig12= 5.70D+02 1.52D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 9.31D-15 1.01D-09 XBig12= 1.50D+02 2.60D+00. 96 vectors produced by pass 2 Test12= 9.31D-15 1.01D-09 XBig12= 7.60D-01 9.62D-02. 96 vectors produced by pass 3 Test12= 9.31D-15 1.01D-09 XBig12= 4.53D-04 1.90D-03. 75 vectors produced by pass 4 Test12= 9.31D-15 1.01D-09 XBig12= 1.04D-07 4.67D-05. 13 vectors produced by pass 5 Test12= 9.31D-15 1.01D-09 XBig12= 1.72D-11 3.69D-07. 2 vectors produced by pass 6 Test12= 9.31D-15 1.01D-09 XBig12= 3.21D-15 5.33D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 474 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 176.83 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 280.724 -8.257 166.982 0.026 0.026 82.773 473.031 -26.164 360.946 0.072 0.106 130.829 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1893.800S 2018-03-26T04:08:18.000+02:00 -18.79179 -18.73561 -14.03644 -14.00723 -10.03308 -9.95589 -9.95152 -9.95051 -9.94986 -9.94479 -9.93473 -9.93403 -9.93329 -9.92034 -9.91978 -9.91908 -9.91326 -9.89154 -0.99711 -0.91588 -0.88960 -0.86456 -0.78259 -0.75530 -0.71530 -0.69708 -0.68777 -0.66682 -0.64070 -0.57525 -0.56751 -0.55888 -0.55051 -0.51466 -0.49162 -0.46978 -0.46433 -0.44960 -0.44411 -0.42297 -0.41039 -0.40653 -0.39470 -0.38639 -0.38503 -0.37680 -0.37573 -0.37180 -0.35653 -0.35622 -0.34863 -0.34361 -0.32493 -0.31877 -0.31585 -0.30448 -0.29687 -0.28190 -0.24106 -0.23527 -0.21898 -0.21694 -0.21462 -0.20508 -0.09281 -0.05531 -0.03079 0.00084 0.03112 0.04978 0.07207 0.08285 0.09505 0.09913 0.10733 0.11148 0.11558 0.11866 0.12453 0.13091 0.13281 0.14452 0.15533 0.16278 0.16705 0.17551 0.18908 0.19287 0.19345 0.20049 0.20159 0.20383 0.20607 0.20855 0.22200 0.22961 0.24408 0.24531 0.25106 0.25191 0.27206 0.27426 0.27428 0.27814 0.28927 0.30136 0.30299 0.31201 0.31653 0.32366 0.33591 0.34736 0.35060 0.35119 0.35684 0.36260 0.36449 0.37113 0.38331 0.38331 0.38512 0.39800 0.40629 0.41054 0.41892 0.42909 0.43127 0.44336 0.44767 0.45899 0.46627 0.49438 0.50414 0.51113 0.52108 0.52962 0.53914 0.54779 0.58180 0.60394 0.61159 0.62546 0.65297 0.66316 0.67408 0.68627 0.68717 0.71128 0.73844 0.74801 0.77007 0.77914 0.80073 0.80902 0.83705 0.84974 0.87030 0.87747 0.89181 0.90824 0.92953 0.94588 0.96064 0.96889 0.98150 0.99775 1.00815 1.02753 1.06239 1.06411 1.07827 1.08289 1.08534 1.09014 1.12372 1.12584 1.13313 1.17426 1.20257 1.25948 1.27920 1.29556 1.32884 1.34726 1.45645 1.48195 1.49535 1.50311 1.67513 1.74797 22.29612 22.37866 22.44484 22.49980 22.53550 22.56106 22.58365 22.60315 22.62201 22.63721 22.66939 22.67866 22.74977 22.76861 31.50223 31.55756 41.52416 41.56554 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 31 32 O O N N 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 -0.307898 -0.302936 -0.181031 0.027211 -0.473065 0.293915 -0.406365 -0.178501 -0.440739 0.437694 -0.055177 0.304234 -0.405407 -0.324944 -0.247574 -0.225208 -0.211051 -0.675026 0.256402 0.256370 0.259052 0.259083 0.257054 0.236107 0.265786 0.231464 0.233741 0.224849 0.224826 0.210510 0.228314 0.228308 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 17 18 O O N N C C C C C C C C C C C C C C -0.307898 -0.302936 -0.181031 0.027211 0.039707 0.293915 0.111770 -0.178501 -0.183685 0.437694 -0.055177 0.304234 -0.169300 -0.059158 -0.016109 0.008533 0.238625 -0.007894 0.00000 7.70053273e-01 -2.52778485e-02 5.50513068e-04 2.80723683e+02 -8.25695006e+00 1.66981670e+02 2.58035708e-02 2.62362409e-02 8.27733894e+01 -8.1544 -7.0443 -0.0009 -0.0007 -0.0005 2.6188 24.3207 33.2715 67.6702 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.9141 33.1928 67.6691 82.3154 103.1307 132.0844 153.9886 181.3834 209.1886 245.5877 262.2471 265.2301 278.9587 290.4005 348.1753 398.4167 414.7619 478.9285 480.3627 531.3189 535.5604 583.8800 613.5504 667.3409 697.9390 703.0912 719.0286 747.1730 766.6012 797.0203 800.6805 814.0153 824.2278 863.6551 877.0410 891.3058 911.3299 968.6750 992.0598 997.1459 1016.3995 1016.5544 1018.6256 1059.8198 1097.5845 1111.3572 1138.0409 1139.4468 1156.5398 1167.3650 1168.7255 1170.8011 1212.6133 1237.4370 1247.1800 1259.1788 1280.9356 1301.5043 1325.5844 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