Gaussian 09 GINC-KIMIK2150 CBGUSER 000005209 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 246.19869999999986 0 1 AuxInfo=1/0/N:19,20,15,16,17,12,13,14,10,8,18,11,6,5,4,7,3,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39ONC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2s6;s4;s1s5;s5;s8s9;s6;s7;s10;s11;s12;s13s16;s14;s18;s18;s2;s8;s10;s10;s12;s13;s14;s15;s15;s15;s16;s17;s1;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-20995.inp" -scrdir="/scratch/" chk=000005209.chk nprocshared=12 mem=21GB #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 000005209 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 10 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 19 20 20 20 9 33 3 7 21 4 5 6 8 9 10 7 12 13 11 22 11 14 23 24 15 16 25 17 26 18 27 28 29 30 17 31 32 19 20 34 35 36 37 38 39 1.3664 0.9691 1.3749 1.3749 1.0103 1.3952 1.3995 1.4312 1.4107 1.3973 1.4942 1.395 1.4108 1.3996 1.3995 1.0866 1.3927 1.5083 1.0977 1.0923 1.4947 1.3994 1.0863 1.3974 1.0849 1.3468 1.0898 1.0951 1.0951 1.0958 1.3928 1.0867 1.087 1.5023 1.5057 1.0949 1.0946 1.0948 1.0907 1.0947 1.0965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 9 3 3 7 2 2 4 3 3 6 3 3 9 4 4 7 2 2 6 4 4 11 1 1 5 5 5 5 14 14 23 8 8 9 6 6 16 7 7 17 10 10 18 11 11 11 28 28 29 12 12 17 13 13 16 14 14 19 18 18 18 34 34 35 18 18 18 37 37 38 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 33 7 21 21 4 5 5 6 8 8 9 10 10 7 12 12 6 13 13 11 22 22 5 11 11 14 23 24 23 24 24 9 15 15 16 25 25 17 26 26 18 27 27 28 29 30 29 30 30 17 31 31 16 32 32 19 20 20 34 35 36 35 36 36 37 38 39 38 39 39 111.6408 110.8315 124.841 124.3274 107.2162 130.0438 122.7399 107.3634 118.559 134.0776 117.6325 121.9878 120.3796 107.3658 134.0723 118.5619 107.2231 130.033 122.744 119.3541 119.7779 120.868 119.4774 119.54 120.9825 112.8579 110.3189 108.3946 107.9151 113.2739 103.6861 120.7319 118.6676 120.6005 119.3524 120.7791 119.8685 117.6254 121.4216 120.953 128.0592 114.788 117.1511 110.6887 110.6772 111.6435 109.7864 106.9495 106.9579 120.7304 119.5378 119.7317 120.9859 119.4261 119.5879 125.2783 120.3814 114.3388 111.5514 110.5348 110.3483 107.7945 107.77 108.7348 114.8586 110.0064 109.8157 108.8147 105.3593 107.6751 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 33 33 7 7 21 21 3 3 21 21 2 2 5 5 2 2 4 4 3 3 8 8 3 3 6 6 3 3 10 10 3 3 3 9 9 9 4 4 12 12 4 4 7 7 2 2 6 6 4 4 22 22 1 1 5 5 5 5 23 23 24 24 8 8 8 9 9 9 6 6 25 25 7 7 26 26 10 10 27 27 12 12 31 31 14 14 14 20 20 20 14 14 14 19 19 19 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 18 9 9 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 20 5 11 4 5 4 5 6 13 6 13 6 8 6 8 9 10 9 10 7 12 7 12 11 22 11 22 1 11 1 11 14 23 24 14 23 24 2 13 2 13 16 25 16 25 17 26 17 26 9 15 9 15 8 15 8 15 18 27 18 27 18 27 28 29 30 28 29 30 17 31 17 31 16 32 16 32 19 20 19 20 13 32 13 32 34 35 36 34 35 36 37 38 39 37 38 39 179.8648 -0.0919 -0.004 179.9836 -179.8906 0.097 0.0138 -179.9831 179.901 -0.0958 -0.0071 179.9972 -179.9958 0.0084 -179.9693 -0.0452 0.0166 179.9408 0.0154 -179.9949 -179.9898 -0.0002 -0.0181 179.9953 179.9875 0.001 -179.9885 -0.0324 0.0861 -179.9578 90.0037 -149.1947 -36.3007 -90.0742 30.7274 143.6214 -0.0177 179.9794 179.9908 -0.0121 -179.9702 0.0169 0.0185 -179.9943 179.9928 -0.0095 -0.0036 179.9941 0.0027 -179.9932 179.9891 -0.0067 179.9794 -0.0248 0.0233 -179.9809 -118.3835 62.1134 119.4542 -60.049 5.2659 -174.2373 119.0709 -118.9717 0.0511 -60.925 61.0325 -179.9448 -0.0096 179.9947 -179.9969 0.0074 0.013 -179.9925 -179.9847 0.0099 -179.9954 -0.467 -0.5023 179.0261 -0.0065 179.9989 179.9892 -0.0054 -1.7376 118.1836 -121.5031 178.709 -61.3699 58.9435 -23.2865 99.8718 -141.7916 156.2909 -80.5507 37.7859 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 217 234 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11199 LenP2D= 35975. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.26D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 217 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00243 0.00517 0.00725 0.00829 0.01346 0.01572 0.01575 0.01620 0.01638 0.01874 0.01947 0.01995 0.02017 0.02026 0.02036 0.02059 0.02077 0.02104 0.02108 0.02134 0.02140 0.02144 0.02156 0.02162 0.02181 0.02700 0.02908 0.05158 0.06323 0.06895 0.06969 0.07059 0.07223 0.07276 0.07389 0.10378 0.13590 0.15175 0.15815 0.15839 0.15952 0.15992 0.16000 0.16000 0.16000 0.16000 0.16002 0.16004 0.16029 0.16042 0.16068 0.16100 0.16200 0.16884 0.21995 0.22158 0.22521 0.22786 0.23479 0.23573 0.24375 0.24639 0.24725 0.25011 0.25103 0.25203 0.25541 0.28272 0.30723 0.31645 0.32130 0.32931 0.33257 0.34019 0.34128 0.34162 0.34189 0.34219 0.34240 0.34290 0.34361 0.34444 0.34621 0.34826 0.35061 0.35172 0.35193 0.35214 0.35278 0.35409 0.35866 0.38652 0.38784 0.41269 0.41541 0.42292 0.42635 0.44257 0.44930 0.45470 0.45754 0.46090 0.46266 0.46580 0.47321 0.47782 0.48604 0.50022 0.53676 0.58832 RFO step: Lambda=-9.79390999D-08. 1 2 3 0.00121797 0.00000112 0.00000000 0.00000101 0.00000037 0.00000037 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 R35 R36 R37 R38 R39 R40 R41 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 D96 2.67685 1.86823 2.65531 2.65443 1.92760 2.71337 2.67387 2.75708 2.66960 2.67425 2.88300 2.72230 2.67322 2.66497 2.66485 2.07120 2.71092 2.87431 2.09017 2.09382 2.87233 2.66844 2.07109 2.66987 2.07037 2.58336 2.08076 2.09721 2.09800 2.08351 2.68941 2.07027 2.07105 2.87592 2.87271 2.08555 2.09447 2.09497 2.08259 2.09401 2.09439 1.92684 1.90998 2.15176 2.21168 1.89313 2.23982 2.15013 1.86657 2.07722 2.33939 2.01365 2.14557 2.12340 1.86384 2.33873 2.08061 1.89114 2.26293 2.12911 2.09581 2.10401 2.08336 2.02481 2.10142 2.15690 1.99013 1.87822 1.90691 1.90679 1.92876 1.84689 2.07261 2.11802 2.09254 2.07916 2.10554 2.09849 2.05366 2.12087 2.10865 2.23373 1.99551 2.05325 1.96334 1.96467 1.92691 1.88199 1.86150 1.85951 2.10850 2.09102 2.08367 2.11533 2.08349 2.08437 2.10578 2.17767 1.99946 1.95239 1.93445 1.94299 1.88475 1.88851 1.85704 1.97867 1.93411 1.92560 1.88663 1.87731 1.85648 3.09842 -0.05355 0.01301 3.13886 3.01380 -0.14354 -0.01446 3.12976 -3.00917 0.13505 -0.00641 3.13359 -3.13324 0.00675 -3.13325 -0.02742 -0.00950 3.09633 -0.00229 -3.13940 3.14125 0.00414 0.00116 -3.13946 3.14063 0.00000 3.13578 0.00494 0.02945 -3.10139 0.81255 2.93051 -1.35516 -2.36701 -0.24904 1.74847 0.01017 -3.13381 -3.13512 0.00409 3.13346 -0.00667 -0.00322 3.13984 3.13674 -0.00273 -0.00191 -3.14138 -0.00544 -3.14075 3.13520 -0.00011 -3.12805 0.00735 0.00234 3.13774 -2.31564 0.86713 1.86549 -1.23492 -0.15972 3.02306 2.07034 -2.08233 -0.00682 -1.06490 1.06562 3.14113 0.00037 -3.14132 3.14050 -0.00119 -0.00104 -3.14122 3.13844 -0.00173 -3.09158 0.02315 0.00765 3.12238 0.00184 -3.14117 -3.13966 0.00052 -0.02602 2.07851 -2.14131 3.13984 -1.03882 1.02455 0.12504 2.25005 -1.98167 -3.04197 -0.91695 1.13451 -0.00003 -0.00001 -0.00002 0.00003 0.00001 0.00002 0.00002 0.00002 0.00000 -0.00001 0.00000 -0.00002 0.00001 0.00001 0.00002 -0.00001 -0.00003 -0.00005 0.00002 0.00002 0.00003 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00002 0.00005 0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00003 -0.00003 0.00000 0.00001 -0.00001 0.00002 0.00001 -0.00003 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00002 -0.00001 0.00001 0.00000 0.00005 0.00000 -0.00002 -0.00003 0.00000 -0.00001 0.00001 -0.00003 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 -0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00004 -0.00004 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00002 0.00001 0.00000 -0.00002 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 0.00000 -0.00001 0.00002 0.00002 -0.00001 -0.00001 -0.00001 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 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00002 -0.00001 -0.00001 -0.00002 -0.00002 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00029 -0.00004 -0.00012 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00004 -0.00006 -0.00002 -0.00008 0.00005 0.00005 0.00007 -0.00004 -0.00014 -0.00007 0.00001 -0.00001 0.00001 0.00000 -0.00002 -0.00001 -0.00001 -0.00002 0.00002 -0.00003 -0.00001 -0.00004 -0.00001 0.00000 0.00000 -0.00004 0.00004 0.00003 -0.00005 -0.00008 0.00000 -0.00007 0.00007 -0.00013 0.00000 0.00015 -0.00016 0.00001 0.00014 -0.00015 0.00000 0.00014 -0.00014 0.00003 0.00002 -0.00005 -0.00002 -0.00001 0.00004 0.00002 -0.00003 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-0.00048 -0.00054 -0.00049 0.00021 -0.00003 -0.00014 0.00003 0.00001 0.00005 0.00006 0.00002 0.00003 -0.00007 -0.00002 -0.00010 0.00005 0.00004 0.00008 -0.00004 -0.00020 -0.00016 0.00007 0.00000 0.00005 0.00000 -0.00002 -0.00002 -0.00002 0.00000 0.00005 -0.00005 0.00000 -0.00004 -0.00001 0.00000 0.00000 -0.00011 0.00015 0.00004 -0.00004 -0.00009 -0.00002 -0.00006 0.00002 -0.00008 0.00003 0.00010 -0.00011 -0.00001 0.00024 -0.00023 -0.00002 0.00018 -0.00016 0.00007 0.00016 -0.00023 0.00000 0.00000 0.00001 0.00001 -0.00005 0.00005 -0.00010 -0.00013 0.00023 -0.00006 -0.00005 0.00011 0.00031 -0.00001 -0.00005 -0.00021 0.00026 -0.00036 -0.00003 -0.00023 0.00025 -0.00004 0.00004 0.00000 -0.00005 0.00002 0.00003 0.00024 -0.00012 -0.00010 -0.00005 0.00002 -0.00005 -0.00002 0.00015 -0.00004 0.00003 -0.00007 0.00004 0.00001 -0.00004 0.00003 0.00024 -0.00021 -0.00003 0.00004 -0.00019 0.00003 -0.00012 0.00003 0.00023 -0.00001 0.00017 -0.00005 -0.00002 -0.00018 0.00009 -0.00138 -0.00153 -0.00037 -0.00029 -0.00027 -0.00018 0.00039 0.00030 0.00026 0.00017 0.00021 -0.00002 0.00012 -0.00011 0.00011 0.00001 0.00021 0.00011 0.00002 -0.00017 0.00031 0.00012 -0.00009 0.00008 -0.00040 -0.00023 -0.00030 -0.00013 -0.00020 -0.00004 -0.00073 -0.00079 -0.00125 -0.00083 -0.00090 -0.00135 -0.00025 -0.00017 -0.00009 -0.00001 0.00025 0.00014 0.00004 -0.00006 0.00009 -0.00003 0.00000 -0.00013 0.00016 0.00023 0.00000 0.00007 0.00012 0.00005 -0.00005 -0.00012 0.00163 0.00127 0.00158 0.00122 0.00200 0.00163 -0.00140 -0.00144 -0.00152 -0.00132 -0.00137 -0.00144 -0.00005 -0.00002 0.00005 0.00009 -0.00001 -0.00006 0.00012 0.00007 0.00002 0.00002 0.00040 0.00039 0.00004 0.00009 0.00000 0.00005 -0.00346 -0.00372 -0.00354 -0.00346 -0.00371 -0.00354 -0.00141 -0.00131 -0.00113 -0.00140 -0.00131 -0.00113 2.67706 1.86820 2.65517 2.65446 1.92761 2.71342 2.67392 2.75710 2.66963 2.67418 2.88297 2.72219 2.67327 2.66502 2.66492 2.07116 2.71072 2.87415 2.09025 2.09382 2.87239 2.66843 2.07108 2.66986 2.07035 2.58335 2.08081 2.09717 2.09800 2.08347 2.68940 2.07027 2.07104 2.87581 2.87286 2.08559 2.09443 2.09488 2.08257 2.09395 2.09441 1.92676 1.91001 2.15186 2.21156 1.89312 2.24006 2.14990 1.86655 2.07741 2.33922 2.01372 2.14573 2.12317 1.86384 2.33872 2.08061 1.89115 2.26288 2.12916 2.09571 2.10388 2.08359 2.02475 2.10137 2.15701 1.99044 1.87822 1.90686 1.90658 1.92902 1.84653 2.07258 2.11779 2.09279 2.07911 2.10558 2.09849 2.05362 2.12089 2.10868 2.23397 1.99539 2.05315 1.96329 1.96469 1.92686 1.88197 1.86165 1.85947 2.10853 2.09095 2.08371 2.11534 2.08345 2.08440 2.10602 2.17746 1.99943 1.95242 1.93426 1.94302 1.88463 1.88853 1.85727 1.97866 1.93428 1.92555 1.88661 1.87713 1.85657 3.09705 -0.05509 0.01263 3.13857 3.01353 -0.14372 -0.01407 3.13006 -3.00892 0.13522 -0.00620 3.13356 -3.13312 0.00664 -3.13314 -0.02741 -0.00929 3.09644 -0.00227 -3.13957 3.14155 0.00426 0.00108 -3.13939 3.14023 -0.00023 3.13548 0.00480 0.02925 -3.10143 0.81182 2.92972 -1.35640 -2.36784 -0.24994 1.74712 0.00992 -3.13398 -3.13522 0.00407 3.13371 -0.00653 -0.00318 3.13978 3.13684 -0.00276 -0.00191 -3.14151 -0.00528 -3.14052 3.13519 -0.00004 -3.12793 0.00740 0.00229 3.13762 -2.31401 0.86840 1.86707 -1.23370 -0.15772 3.02469 2.06894 -2.08377 -0.00833 -1.06622 1.06425 3.13969 0.00032 -3.14134 3.14055 -0.00110 -0.00105 -3.14128 3.13856 -0.00167 -3.09156 0.02317 0.00805 3.12277 0.00187 -3.14109 -3.13965 0.00057 -0.02948 2.07479 -2.14485 3.13638 -1.04253 1.02101 0.12363 2.24874 -1.98280 -3.04337 -0.91827 1.13338 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000050 0.000013 0.006259 0.001218 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.223592e-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 R35 R36 R37 R38 R39 R40 R41 1 1 2 2 2 3 3 4 4 5 5 6 6 7 8 8 9 10 10 10 11 12 12 13 13 14 14 15 15 15 16 16 17 18 18 19 19 19 20 20 20 9 33 3 7 21 4 5 6 8 9 10 7 12 13 11 22 11 14 23 24 15 16 25 17 26 18 27 28 29 30 17 31 32 19 20 34 35 36 37 38 39 1.4165 0.9886 1.4051 1.4047 1.02 1.4359 1.415 1.459 1.4127 1.4152 1.5256 1.4406 1.4146 1.4102 1.4102 1.096 1.4346 1.521 1.1061 1.108 1.52 1.4121 1.096 1.4128 1.0956 1.3671 1.1011 1.1098 1.1102 1.1025 1.4232 1.0955 1.096 1.5219 1.5202 1.1036 1.1083 1.1086 1.1021 1.1081 1.1083 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 9 3 3 7 2 2 4 3 3 6 3 3 9 4 4 7 2 2 6 4 4 11 1 1 5 5 5 5 14 14 23 8 8 9 6 6 16 7 7 17 10 10 18 11 11 11 28 28 29 12 12 17 13 13 16 14 14 19 18 18 18 34 34 35 18 18 18 37 37 38 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 19 19 19 20 20 20 20 20 20 33 7 21 21 4 5 5 6 8 8 9 10 10 7 12 12 6 13 13 11 22 22 5 11 11 14 23 24 23 24 24 9 15 15 16 25 25 17 26 26 18 27 27 28 29 30 29 30 30 17 31 31 16 32 32 19 20 20 34 35 36 35 36 36 37 38 39 38 39 39 110.3997 109.434 123.2866 126.7197 108.4681 128.3323 123.1934 106.9467 119.0162 134.037 115.3735 122.9321 121.6617 106.7904 133.9992 119.2099 108.3544 129.6564 121.989 120.0813 120.5507 119.3679 116.0132 120.4026 123.5814 114.0261 107.6144 109.2581 109.251 110.51 105.8191 118.7518 121.3534 119.8939 119.1268 120.6385 120.2346 117.6662 121.5169 120.8168 127.9836 114.3345 117.6425 112.4912 112.5672 110.404 107.8301 106.656 106.5421 120.8081 119.8064 119.3855 121.1995 119.375 119.4255 120.6522 124.7713 114.5604 111.8634 110.8357 111.3253 107.9883 108.2034 106.4007 113.3695 110.8165 110.3289 108.0958 107.562 106.3683 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 D87 D88 D89 D90 D91 D92 D93 D94 D95 33 33 7 7 21 21 3 3 21 21 2 2 5 5 2 2 4 4 3 3 8 8 3 3 6 6 3 3 10 10 3 3 3 9 9 9 4 4 12 12 4 4 7 7 2 2 6 6 4 4 22 22 1 1 5 5 5 5 23 23 24 24 8 8 8 9 9 9 6 6 25 25 7 7 26 26 10 10 27 27 12 12 31 31 14 14 14 20 20 20 14 14 14 19 19 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 18 18 18 18 18 18 18 18 18 18 18 9 9 3 3 3 3 7 7 7 7 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 9 9 9 9 10 10 10 10 10 10 7 7 7 7 12 12 12 12 13 13 13 13 11 11 11 11 11 11 11 11 14 14 14 14 14 14 15 15 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 17 17 17 17 19 19 19 19 19 19 20 20 20 20 20 5 11 4 5 4 5 6 13 6 13 6 8 6 8 9 10 9 10 7 12 7 12 11 22 11 22 1 11 1 11 14 23 24 14 23 24 2 13 2 13 16 25 16 25 17 26 17 26 9 15 9 15 8 15 8 15 18 27 18 27 18 27 28 29 30 28 29 30 17 31 17 31 16 32 16 32 19 20 19 20 13 32 13 32 34 35 36 34 35 36 37 38 39 37 38 177.5267 -3.0683 0.7452 179.8432 172.6779 -8.2241 -0.8284 179.3221 -172.4128 7.7377 -0.367 179.5413 -179.5215 0.3868 -179.5221 -1.571 -0.5445 177.4067 -0.1314 -179.8744 179.9801 0.2371 0.0667 -179.8779 179.9448 0.0001 179.6669 0.2829 1.6872 -177.6968 46.5555 167.9059 -77.6448 -135.6195 -14.2691 100.1802 0.5825 -179.5541 -179.6293 0.2341 179.5338 -0.3822 -0.1843 179.8997 179.7222 -0.1562 -0.1094 -179.9878 -0.3118 -179.9517 179.6334 -0.0064 -179.2243 0.4209 0.1338 179.7791 -132.6766 49.6831 106.8846 -70.7557 -9.1511 173.2086 118.6218 -119.3086 -0.3906 -61.014 61.0556 179.9736 0.0212 -179.9845 179.9376 -0.0682 -0.0598 -179.9786 179.8195 -0.0993 -177.1345 1.3262 0.4384 178.8991 0.1052 -179.976 -179.889 0.0297 -1.4906 119.0899 -122.6881 179.8996 -59.5199 58.7021 7.1641 128.9184 -113.5413 -174.2919 -52.5376 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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9.835649 9.483327 10.304224 10.265508 8.816165 8.095559 1.789391 0.000000 7.368945 4.467423 5.377956 6.611248 5.507012 6.593583 5.337037 7.762625 6.851293 4.651215 7.881724 7.728539 5.444694 3.261320 9.292717 7.796732 6.773626 2.184541 1.108612 2.834140 3.489054 8.720690 5.335815 4.817629 8.696621 4.753317 3.471228 9.746175 9.460857 10.001849 8.806844 7.168226 8.323174 1.792046 1.775195 0.000000 5.356778 4.070851 4.385342 5.749140 3.964046 6.235208 5.324256 6.596522 5.133657 2.778650 6.352990 7.564692 5.995764 2.742445 7.614678 8.044883 7.359935 2.203297 3.526130 1.102059 3.361481 7.643559 3.391973 2.026716 8.355596 5.679693 3.832157 7.650058 7.999227 8.461911 9.119766 8.040183 6.320244 4.371853 3.869605 3.826906 0.000000 6.812070 4.311399 5.101486 6.424795 5.060106 6.555840 5.351997 7.513365 6.396401 4.016632 7.517894 7.777060 5.628826 3.324252 8.901368 7.963698 7.010880 2.176252 2.780204 1.108100 3.370912 8.517670 4.761085 3.556507 8.712679 5.011929 4.206428 9.082088 9.274417 9.668521 9.009640 7.491399 7.795597 3.805372 3.113955 2.601038 1.789145 0.000000 6.442522 5.304389 5.726959 7.148063 5.238452 7.588597 6.552854 8.017383 6.399119 3.845821 7.709696 8.919243 7.070591 3.237547 8.939124 9.301953 8.477858 2.170228 2.867149 1.108303 4.416819 9.089584 4.195165 3.434608 9.762916 6.569668 4.135744 9.027235 9.162391 9.841821 10.380495 9.056880 7.410120 3.865109 2.695147 3.255821 1.783245 1.774376 0.000000 0.3507200 0.2934041 0.1666959 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= 231 231 232 232 232 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 12561 NPrTT= 64023 LenC2= 11150 LenP2D= 35710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.45D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 231 232 232 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.794969029989 -825.930382839635 -0.135413809646 -826.155640879858 -0.225258040223 -826.163597077447 -0.007956197589 -826.180174650811 -0.016577573364 -826.181278124919 -0.001103474107 -826.181319263619 -0.000041138700 -826.181330487610 -0.000011223991 -826.181412294943 -0.000081807333 -826.181412010547 0.000000284396 -826.181412751516 -0.000000740969 -826.181412864974 -0.000000113459 -826.181412886519 -0.000000021545 -826.181412887503 -0.000000000983 -826.181412887636 -0.000000000134 -826.181412887654 -0.000000000018 -826.181412888 16 8.232794013193e+02 -4.870081970422e+03 1.746504490590e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411478145. IVT= 192844 IEndB= 192844 NGot= 2818572288 MDV= 2413919984 LenX= 2413919984 LenY= 2413862899 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 4.65754273e-01 1.32845014e-01 -2.05327927e-02 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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.032388248 -0.010969436 0.009702065 0.021697045 -0.030582840 0.012946115 0.016717373 0.003738637 0.002128363 -0.008930979 0.032345853 -0.010330172 0.009783001 -0.002819632 0.004427122 -0.029091553 0.021330797 -0.011746235 -0.004365388 -0.020700909 0.004438848 -0.004308429 -0.010174321 0.001595113 -0.015709592 -0.013500513 -0.000909712 0.008765595 -0.004021566 0.007894710 -0.031260363 0.017102987 -0.011159020 0.002689739 0.006411032 -0.001004650 0.004104521 -0.005410707 0.002283943 0.005839940 0.008373106 -0.006629889 0.000947656 0.004028642 -0.000709370 -0.008976697 0.015984927 -0.006006525 -0.000908899 -0.018008261 0.004342201 -0.004774150 -0.007784208 0.012616523 0.000434353 0.010356807 -0.002091529 0.003887242 -0.009072107 0.000593672 0.004464300 -0.005157657 0.001230134 -0.002872576 0.005196690 -0.001956939 0.003343799 0.007344214 0.000207713 -0.001985083 -0.010174835 0.002972843 -0.001570477 0.006226650 -0.001904144 0.001907330 -0.006811047 0.002159204 0.001406247 0.006982818 -0.003739185 0.004748854 0.008328100 0.005265393 0.007197698 0.005486279 -0.006156855 -0.002890299 0.001103755 -0.000934224 -0.005718472 0.001031622 -0.001516697 -0.003813059 -0.004780768 0.000372445 0.001621673 0.016147326 -0.003526813 0.002359170 0.004253981 -0.004262924 0.005029871 -0.006556556 0.001342811 -0.003204908 -0.006800828 -0.004527016 -0.002553863 0.005467513 0.005719313 -0.008144636 -0.006231203 -0.002349853 0.001745767 -0.007684341 -0.000776780 0.032388248 0.009871041 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -826.202210958052 -826.202274619995 -0.000063661943 -826.202334768330 -0.000060148334 -826.202332576353 0.000002191977 -826.202335926526 -0.000003350173 -826.202335864351 0.000000062174 -826.202335958590 -0.000000094239 -826.202335962062 -0.000000003472 -826.202335962240 -0.000000000177 -826.202335962262 -0.000000000022 -826.202335962271 -0.000000000009 -826.202335962 11 8.219199195917e+02 -4.827033357512e+03 1.725841772284e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=411478145. IVT= 192844 IEndB= 192844 NGot= 2818572288 MDV= 2413919984 LenX= 2413919984 LenY= 2413862899 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V V V V V -18.786693 -14.026200 -9.956675 -9.933535 -9.933383 -9.913769 -9.908350 -9.906593 -9.902965 -9.899120 -9.898895 -9.898564 -9.898222 -9.896732 -9.896029 -9.895872 -9.895768 -9.893481 -9.891459 -9.890611 -0.962978 -0.887406 -0.768420 -0.757280 -0.740937 -0.709797 -0.701626 -0.660918 -0.658614 -0.639678 -0.627178 -0.621177 -0.584200 -0.567735 -0.540596 -0.531650 -0.505570 -0.497120 -0.470420 -0.463047 -0.437397 -0.423618 -0.417955 -0.410647 -0.393826 -0.389121 -0.385973 -0.383306 -0.378775 -0.375226 -0.369747 -0.362986 -0.355064 -0.342636 -0.341118 -0.332663 -0.331149 -0.327230 -0.323596 -0.310350 -0.309226 -0.293991 -0.291378 -0.290521 -0.286816 -0.270739 -0.225636 -0.217348 -0.204719 -0.172266 -0.170374 -0.046513 -0.021865 -0.014554 0.000685 0.015412 0.031956 0.059226 0.094350 0.098450 0.100761 0.105084 0.106539 0.110014 0.115972 0.129843 0.132142 0.136013 0.138177 0.140741 0.143336 0.149469 0.151478 0.152326 0.166517 0.169890 0.177238 0.181833 0.188030 0.193787 0.198914 0.208954 0.209443 0.215382 0.224449 0.226895 0.230867 0.240612 0.242713 0.251336 0.255853 0.261375 0.273113 0.274921 0.278599 0.285481 0.290658 0.299279 0.304969 0.307410 0.317541 0.320172 0.326914 0.333502 0.336234 0.346091 0.353520 0.357726 0.367117 0.369666 0.371814 0.379949 0.380467 0.386641 0.393353 0.395006 0.400150 0.405455 0.408193 0.417571 0.422250 0.431053 0.434335 0.437043 0.450972 0.455346 0.473125 0.474983 0.481443 0.487806 0.498217 0.504169 0.516073 0.529903 0.545927 0.556597 0.561622 0.589573 0.600759 0.604027 0.611921 0.618446 0.624420 0.640830 0.652182 0.657950 0.665911 0.700666 0.707891 0.716798 0.756598 0.759410 0.765045 0.780740 0.798949 0.847590 0.853887 0.864614 0.882902 0.905200 0.912495 0.935881 0.938485 0.953143 0.963276 0.975908 0.989028 1.001263 1.010486 1.021498 1.039498 1.047634 1.054627 1.069827 1.076609 1.093867 1.102638 1.116438 1.130231 1.138350 1.139897 1.156288 1.165099 1.192711 1.203068 1.228833 1.238301 1.262865 1.297348 1.302234 1.320120 1.332314 1.354938 1.393300 1.409261 1.471862 1.527441 1.740150 22.294421 22.430559 22.463399 22.562081 22.587052 22.589146 22.600821 22.618843 22.638676 22.647277 22.672007 22.685463 22.703406 22.741373 22.745828 22.759106 22.798093 22.847736 31.547604 41.529607 29.116955 22.044600 15.955593 15.953705 15.952407 15.957797 15.955190 15.953893 15.956123 15.952375 15.954009 15.956182 15.955007 15.955771 15.951729 15.956615 15.955147 15.956206 15.956465 15.956290 2.566312 1.794604 1.574811 1.565917 1.448789 1.498320 1.610266 1.586624 1.574611 1.700147 1.351578 1.574433 1.529575 1.502987 1.619797 1.578313 1.477208 1.598825 1.415100 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1.912341 1.806210 2.086574 1.815815 2.054651 1.760644 2.515595 2.581510 1.878016 2.468225 2.542771 2.279194 2.950875 2.442222 2.710604 2.116219 2.613865 2.695451 2.186974 2.586741 2.718047 2.478876 2.283295 2.375309 2.455422 2.730903 2.798315 2.931991 2.631351 2.693248 2.840184 3.087769 2.944480 2.673337 3.009485 2.984801 2.889032 2.813335 2.899846 2.568063 2.697972 2.922872 2.639788 2.688473 2.827079 2.848826 2.603246 2.731913 2.805850 2.660233 2.805095 2.580740 2.809504 2.834494 2.757064 2.921456 2.951576 3.021742 2.769332 2.630748 2.640102 2.896783 2.801437 2.920811 2.868463 2.901677 3.996963 5.020742 57.410587 57.406746 57.408795 57.412530 57.405974 57.413895 57.389406 57.399985 57.399542 57.399014 57.397924 57.398772 57.403768 57.392155 57.393582 57.397510 57.387021 57.385019 80.071247 105.845318 8.219199195917D+02 PT6562.100S 2017-04-14T06:08:51.000+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 33 34 35 36 37 38 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1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13229 0.85946 0.94592 0.89736 1.09990 1.04760 1.30950 0.35956 0.25311 0.53020 1.15909 0.83113 0.81934 0.75463 0.97803 0.98363 1.16795 0.15781 0.17052 0.46104 1.17432 0.81369 0.75413 0.41062 0.95339 0.81752 0.82251 -0.05731 0.05362 0.20779 1.17424 0.81380 0.74452 0.43745 0.88993 0.92478 0.83065 -0.16430 -0.08092 0.22104 1.17426 0.81394 0.74160 0.38629 0.89415 0.89731 0.83176 -0.10657 -0.18321 0.23728 1.17428 0.81381 0.74701 0.44595 0.92609 0.88910 0.81446 -0.09166 -0.12348 0.22583 1.17434 0.81387 0.76063 0.32549 0.81736 0.95649 0.81402 0.01202 -0.07053 0.20240 1.17434 0.81396 0.74515 0.58295 0.91952 0.92515 0.77951 0.22681 0.22716 0.25234 1.17443 0.81379 0.76067 0.45945 0.77217 0.92976 0.82834 0.04424 0.09071 0.21246 1.17420 0.81414 0.71898 0.69326 0.89997 0.89491 0.90458 0.17315 0.16396 0.15604 1.17430 0.81402 0.74261 0.38744 0.90321 0.87809 0.82676 -0.23189 -0.11000 0.23598 1.17437 0.81404 0.74878 0.55429 0.91086 0.93660 0.76826 0.06272 0.18127 0.24569 1.17432 0.81413 0.74376 0.54016 0.91159 0.92282 0.80080 0.05087 0.16605 0.26036 1.17444 0.81403 0.74827 0.52005 0.77906 0.89888 0.90588 0.26523 0.01541 0.20066 1.17419 0.81432 0.71784 0.75364 0.93426 0.87921 0.91796 0.31797 0.16331 0.21676 1.17439 0.81416 0.75059 0.52563 0.92839 0.90145 0.77945 0.15763 -0.03338 0.25988 1.17442 0.81417 0.75418 0.53154 0.91024 0.92445 0.76555 0.03167 0.06328 0.25022 1.17448 0.81409 0.75350 0.39344 0.76029 0.91119 0.87124 0.21094 -0.04711 -0.18658 1.17423 0.81432 0.72506 0.72596 0.91730 0.90561 0.89701 0.22615 0.21059 0.18939 1.17421 0.81431 0.72325 0.72748 0.91801 0.92203 0.88604 0.22411 0.23667 0.16396 0.48532 0.18685 0.51655 0.24441 0.50479 0.23171 0.51069 0.26872 0.51657 0.25421 0.51545 0.25391 0.51483 0.23945 0.50764 0.26092 0.50781 0.26433 0.51039 0.23819 0.51637 0.26459 0.51631 0.26449 0.48389 0.14473 0.51109 0.25573 0.50715 0.27157 0.50825 0.27787 0.51256 0.25465 0.50813 0.27584 0.50639 0.26494 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 33 34 35 36 37 38 39 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.434922 -0.483158 0.049700 0.208797 0.313190 0.178602 0.193906 -0.646898 -0.086016 -0.593198 0.379476 -0.396871 -0.384859 -0.321911 -0.889454 -0.258186 -0.219704 0.344524 -0.785634 -0.790064 0.327829 0.239049 0.263494 0.220594 0.229214 0.230644 0.245721 0.231435 0.227852 0.251413 0.219037 0.219198 0.371379 0.233188 0.221278 0.213877 0.232788 0.216027 0.228663 0.00000 5.93151258e-01 4.93145137e-02 2.92998486e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.5076 0.1253 0.0745 1.5147 -116.3301 -92.6317 -123.4320 -2.6270 1.4136 -0.4599 -5.5322 18.1662 -12.6340 -2.6270 1.4136 -0.4599 -64.7892 51.3730 32.5658 13.2731 -1.7483 2.9367 5.9479 -0.6736 10.8820 -1.0744 -4418.4098 -3441.2684 -392.6631 88.0619 -116.9859 223.7335 -94.7845 -203.1701 -109.8849 -1240.8553 -873.0345 -742.0586 -40.9152 -40.7157 23.8803 0 -826.202336 5.183E-9 2.935E-5 -4.113052,13.5061401,-9.3930881,-1.9531319,1.0509601,-0.3419087 C01 [X(C18H19N1O1)] 0.5931513 0.0493145 0.0292998 @ -0.000033311 -0.000010959 0.000001535 0.000013558 0.000031016 0.000025745 0.000011474 -0.000085151 0.000012582 0.000022740 0.000035189 -0.000014361 -0.000008502 0.000041302 0.000025505 0.000002664 -0.000025916 -0.000007278 -0.000038118 0.000026619 -0.000000126 -0.000039312 0.000037201 0.000006502 0.000013076 0.000030675 -0.000010802 -0.000080422 -0.000052518 -0.000092313 0.000064364 -0.000070059 0.000014752 -0.000011223 0.000004778 -0.000007027 -0.000006838 -0.000021410 0.000013374 0.000077436 0.000043976 0.000106880 -0.000023920 0.000044124 0.000009940 0.000000927 -0.000003872 0.000004479 0.000003069 -0.000004415 -0.000001245 -0.000003265 -0.000003373 -0.000122566 -0.000023471 -0.000019283 0.000037924 -0.000016015 -0.000045452 0.000049248 0.000008414 -0.000001223 -0.000033923 -0.000005570 -0.000017122 -0.000000281 0.000021161 0.000002875 0.000000708 0.000026827 0.000018102 0.000027875 -0.000001408 -0.000002554 0.000001400 0.000005223 0.000000950 -0.000005135 -0.000005431 0.000003424 -0.000015470 -0.000002645 -0.000002650 0.000002320 0.000007197 0.000001180 0.000007638 0.000000076 -0.000011847 -0.000009037 -0.000001324 0.000001335 -0.000001003 0.000000482 -0.000004006 -0.000003046 0.000001859 -0.000004842 0.000001778 -0.000009518 -0.000001789 -0.000011951 0.000012503 0.000029589 -0.000009879 0.000018482 0.000007899 0.000000439 -0.000001766 0.000008639 -0.000003768 0.000000564 0.000008468 0.000000560 -0.000000037 0.000011099 -0.000001972 246.19869999999986 AuxInfo=1/0/N:19,20,15,16,17,12,13,14,10,8,18,11,6,5,4,7,3,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39ONC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2s6;s4;s1s5;s5;s8s9;s6;s7;s10;s11;s12;s13s16;s14;s18;s18;s2;s8;s10;s10;s12;s13;s14;s15;s15;s15;s16;s17;s1;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2150 CBGUSER 000005209 EM64L-G09RevD.01 14-Apr-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C18H19NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 246.19869999999986 0 1 AuxInfo=1/0/N:19,20,15,16,17,12,13,14,10,8,18,11,6,5,4,7,3,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39ONC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2s6;s4;s1s5;s5;s8s9;s6;s7;s10;s11;s12;s13s16;s14;s18;s18;s2;s8;s10;s10;s12;s13;s14;s15;s15;s15;s16;s17;s1;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-23257.inp" -scrdir="/scratch/" chk=000005209-Freq.chk nprocshared=12 mem=21GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000005209 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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| 0.000226 0.000051 0.091337 0.017456 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -4.257191e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1453.0693356114 238 556 238 71 71 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 39 39 39 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 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:19,20,15,16,17,12,13,14,10,8,18,11,6,5,4,7,3,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39ONC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2s6;s4;s1s5;s5;s8s9;s6;s7;s10;s11;s12;s13s16;s14;s18;s18;s2;s8;s10;s10;s12;s13;s14;s15;s15;s15;s16;s17;s1;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.930900 0.000000 3.673427 1.405129 0.000000 4.224895 2.305277 1.435856 0.000000 2.401574 2.538247 1.414950 2.507648 0.000000 5.646850 2.307109 2.326277 1.458984 3.688084 0.000000 5.963192 1.404666 2.293661 2.327701 3.672870 1.440580 0.000000 3.748228 3.630514 2.454625 1.412692 2.896195 2.643815 3.727988 0.000000 1.416527 3.746601 2.391829 2.808533 1.415153 4.236075 4.640325 2.448004 0.000000 2.837578 3.121099 2.583930 3.916740 1.525618 4.892076 4.489697 4.421105 2.568400 0.000000 2.474121 4.203206 2.816207 2.445676 2.511257 3.868951 4.698707 1.410176 1.434557 3.908022 0.000000 6.855633 3.635351 3.727991 2.645205 5.056060 1.414608 2.462798 3.423637 5.440629 6.302938 4.804384 0.000000 7.346591 2.547596 3.673784 3.678376 5.013035 2.493295 1.410242 5.043200 6.042658 5.649012 6.089929 2.878271 0.000000 4.114969 3.076774 3.092490 4.483375 2.555505 5.150431 4.429875 5.254649 3.756563 1.521021 4.975167 6.535038 5.354162 0.000000 2.910568 5.722649 4.335583 3.849105 3.883719 5.191927 6.157360 2.555274 2.557686 5.121000 1.519973 5.917562 7.526884 6.265404 0.000000 8.078883 4.191385 4.686736 3.862372 6.087060 2.437140 2.805051 4.801938 6.664939 7.166137 6.156976 1.412076 2.470771 7.185525 7.319021 0.000000 8.287003 3.770823 4.662639 4.257321 6.066724 2.829561 2.415605 5.460076 6.914052 6.888590 6.693340 2.465342 1.412835 6.682316 8.014403 1.423175 0.000000 5.358053 3.619746 4.060822 5.467152 3.746934 5.886552 4.890974 6.402282 5.026576 2.596480 6.234124 7.223966 5.524354 1.367053 7.562920 7.660102 6.923059 0.000000 6.595084 4.453989 5.099319 6.407867 4.970662 6.627486 5.516609 7.421026 6.232974 3.970764 7.360952 7.861674 5.885823 2.511229 8.697423 8.119062 7.242418 1.521869 0.000000 5.925968 4.227161 4.736409 6.138572 4.412954 6.510261 5.456283 7.084965 5.673010 3.170620 6.903974 7.827251 5.986392 2.559318 8.215035 8.199609 7.391034 1.520172 2.559343 0.000000 5.221060 1.020042 2.141992 3.277338 2.857560 3.293364 2.174152 4.538924 4.224009 2.913157 4.930292 4.568089 2.929606 2.492519 6.440971 4.957124 4.298150 2.734205 3.519831 3.340190 0.000000 4.637972 4.489530 3.456425 2.184271 3.992185 2.985823 4.300620 1.096031 3.443019 5.516930 2.169297 3.305119 5.479034 6.323929 2.759928 4.715082 5.625844 7.456932 8.426649 8.138270 5.453384 0.000000 2.315365 4.168558 3.447415 4.642004 2.138265 5.770473 5.507191 4.868001 2.622461 1.106072 4.054407 7.161598 6.708178 2.155522 5.012477 8.114233 7.917696 3.215851 4.496548 3.776586 3.991653 5.940631 0.000000 3.368868 3.354281 3.008331 4.318399 2.161075 5.189854 4.696037 4.879662 3.150826 1.108002 4.423804 6.579151 5.767818 2.173047 5.615789 7.373970 7.027670 2.756022 4.267242 2.751905 3.077524 5.951671 1.766133 0.000000 6.990936 4.493985 4.300251 2.988528 5.495986 2.186888 3.464597 3.307374 5.608995 6.870287 4.714202 1.095975 3.974193 7.248322 5.592161 2.180293 3.457890 8.057052 8.753176 8.685243 5.474678 2.842020 7.629372 7.183172 0.000000 7.813958 2.883169 4.211458 4.516727 5.419786 3.491225 2.191905 5.919838 6.600045 5.775289 6.842896 3.973850 1.095592 5.266816 8.324974 3.465449 2.186865 5.165653 5.358780 5.528720 2.879740 6.455468 6.858304 5.819619 5.069753 0.000000 4.239728 3.307425 3.239362 4.468941 2.806752 5.127360 4.514624 5.176731 3.838268 2.214980 4.929135 6.452172 5.438768 1.101090 6.171358 7.120874 6.686583 2.116120 2.674721 3.532790 2.867962 6.194433 2.622829 3.120054 7.120430 5.423324 0.000000 2.920607 6.240019 4.858678 4.506708 4.251717 5.859797 6.759668 3.295101 2.904324 5.328666 2.198307 6.616645 8.134676 6.635830 1.109797 8.004597 8.666572 7.882034 9.129310 8.361927 6.907862 3.525522 5.128027 5.650943 6.305804 8.894696 6.694446 0.000000 2.927693 6.245958 4.861217 4.511230 4.255278 5.865811 6.764108 3.300175 2.905968 5.349363 2.199568 6.623303 8.137706 6.386651 1.110213 8.009642 8.669896 7.733246 8.776047 8.513170 6.884953 3.532975 5.068434 5.990005 6.313912 8.897061 6.153074 1.794088 0.000000 3.997356 6.172281 4.852574 4.052850 4.675599 5.219473 6.371377 2.643636 3.470723 6.027886 2.166666 5.689273 7.670991 7.106871 1.102545 7.099929 7.966661 8.389227 9.478197 9.057014 6.992940 2.385104 6.023559 6.504750 5.173181 8.563261 6.967141 1.774453 1.773472 0.000000 9.019048 5.286020 5.730215 4.796153 7.115599 3.431777 3.900428 5.574443 7.602685 8.239113 6.968675 2.175337 3.453852 8.272157 8.013829 1.095541 2.180764 8.745879 9.163766 9.277882 6.047948 5.305927 9.170054 8.445562 2.508508 4.358626 8.176750 8.706802 8.712162 7.667987 0.000000 9.344853 4.697202 5.695760 5.351307 7.085171 3.925363 3.412484 6.552589 7.983916 7.812479 7.788954 3.450480 2.171696 7.495005 9.107544 2.181536 1.095951 7.590579 7.767036 7.996535 5.086199 6.685324 8.863321 7.910281 4.352483 2.511732 7.505274 9.756573 9.759183 9.040556 2.499170 0.000000 0.988624 5.712175 4.379120 4.671791 3.240941 6.128561 6.627068 3.906617 1.990025 3.823043 2.507102 7.224226 8.031355 5.072141 2.381695 8.521909 8.869504 6.334750 7.540368 6.911063 6.094748 4.623286 3.271249 4.326410 7.213739 8.580504 5.111322 2.267213 2.240694 3.478777 9.399432 9.948202 0.000000 6.516426 4.506848 5.050048 6.255021 4.954369 6.488406 5.487061 7.209722 6.122287 4.152539 7.166030 7.678888 5.898896 2.634345 8.461400 7.971954 7.180850 2.187466 1.103625 3.517220 3.706345 8.174001 4.606029 4.700588 8.522559 5.478433 2.322352 9.002180 8.441186 9.205271 8.990553 7.731669 7.405799 0.000000 7.156389 5.502144 6.072097 7.418697 5.781812 7.705551 6.603654 8.369052 6.977759 4.604952 8.191701 8.957730 6.961973 3.235536 9.463808 9.220815 8.323131 2.178172 1.108345 2.832636 4.558614 9.398885 4.943481 4.826575 9.840068 6.387292 3.437638 9.835648 9.483327 10.304224 10.265507 8.816164 8.095558 1.789390 0.000000 7.368945 4.467423 5.377955 6.611248 5.507012 6.593584 5.337036 7.762625 6.851294 4.651215 7.881724 7.728539 5.444695 3.261320 9.292716 7.796732 6.773626 2.184541 1.108612 2.834140 3.489054 8.720690 5.335815 4.817630 8.696621 4.753317 3.471228 9.746174 9.460858 10.001850 8.806844 7.168226 8.323174 1.792045 1.775195 0.000000 5.356778 4.070851 4.385341 5.749140 3.964045 6.235208 5.324256 6.596523 5.133657 2.778649 6.352989 7.564691 5.995764 2.742444 7.614677 8.044883 7.359934 2.203296 3.526130 1.102058 3.361480 7.643559 3.391972 2.026716 8.355595 5.679693 3.832157 7.650057 7.999227 8.461912 9.119765 8.040183 6.320244 4.371853 3.869605 3.826907 0.000000 6.812069 4.311399 5.101485 6.424795 5.060106 6.555840 5.351997 7.513365 6.396401 4.016632 7.517894 7.777059 5.628826 3.324251 8.901367 7.963698 7.010879 2.176251 2.780204 1.108100 3.370911 8.517670 4.761085 3.556507 8.712678 5.011929 4.206427 9.082088 9.274416 9.668521 9.009639 7.491399 7.795597 3.805371 3.113955 2.601038 1.789145 0.000000 6.442521 5.304388 5.726958 7.148062 5.238452 7.588597 6.552853 8.017383 6.399119 3.845821 7.709695 8.919242 7.070591 3.237546 8.939124 9.301953 8.477857 2.170228 2.867149 1.108302 4.416818 9.089584 4.195164 3.434608 9.762915 6.569667 4.135743 9.027234 9.162391 9.841821 10.380494 9.056879 7.410120 3.865108 2.695147 3.255821 1.783244 1.774375 0.000000 C18H19NO 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 0 0 0 0 0 0 0 246.19869999999986 AuxInfo=1/0/N:19,20,15,16,17,12,13,14,10,8,18,11,6,5,4,7,3,9,2,1/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3/rA:39ONC3C3C3C3C3C3C3CC3C3C3C3CC3C3C3CCHHHHHHHHHHHHHHHHHHH/rB:;s2;s3;s3;s4;s2s6;s4;s1s5;s5;s8s9;s6;s7;s10;s11;s12;s13s16;s14;s18;s18;s2;s8;s10;s10;s12;s13;s14;s15;s15;s15;s16;s17;s1;s19;s19;s19;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3507200 0.2934041 0.1666959 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= 12561 NPrTT= 64023 LenC2= 11150 LenP2D= 35710. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 238 RedAO= T EigKep= 2.45D-04 NBF= 238 NBsUse= 238 1.00D-06 EigRej= -1.00D+00 NBFU= 238 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= 232 232 232 232 232 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -825.850560757331 -825.966312182064 -0.115751424732 -826.166241372110 -0.199929190047 -826.178947712171 -0.012706340061 -826.200194221435 -0.021246509263 -826.202060312291 -0.001866090856 -826.202131525086 -0.000071212795 -826.202148575905 -0.000017050819 -826.202341906421 -0.000193330516 -826.202341318237 0.000000588184 -826.202342462678 -0.000001144442 -826.202342564825 -0.000000102146 -826.202342590418 -0.000000025593 -826.202342591210 -0.000000000792 -826.202342591278 -0.000000000068 -826.202342591277 0.000000000000 -826.202342591273 0.000000000004 -826.202342591 17 8.219199139066e+02 -4.827033439516e+03 1.725841847407e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=411478541. IVT= 193240 IEndB= 193240 NGot= 2818572288 MDV= 2413919588 LenX= 2413919588 LenY= 2413862503 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= 28441 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 2818571656 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=411296778. 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= 28441 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.19D-14 1.00D-09 XBig12= 6.83D+02 1.35D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.19D-14 1.00D-09 XBig12= 1.34D+02 1.67D+00. 117 vectors produced by pass 2 Test12= 1.19D-14 1.00D-09 XBig12= 5.82D-01 6.60D-02. 117 vectors produced by pass 3 Test12= 1.19D-14 1.00D-09 XBig12= 1.77D-04 9.26D-04. 71 vectors produced by pass 4 Test12= 1.19D-14 1.00D-09 XBig12= 2.69D-08 1.68D-05. 12 vectors produced by pass 5 Test12= 1.19D-14 1.00D-09 XBig12= 2.98D-12 1.52D-07. 2 vectors produced by pass 6 Test12= 1.19D-14 1.00D-09 XBig12= 1.70D-15 3.28D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 553 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 219.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 258.847 -21.102 289.712 8.258 6.046 110.582 483.694 -52.234 567.862 24.405 22.855 176.925 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2849.700S 2017-04-14T06:13:03.000+02:00 -18.78669 -14.02619 -9.95668 -9.93353 -9.93338 -9.91379 -9.90835 -9.90660 -9.90296 -9.89911 -9.89889 -9.89857 -9.89822 -9.89675 -9.89602 -9.89586 -9.89577 -9.89348 -9.89147 -9.89060 -0.96297 -0.88740 -0.76842 -0.75727 -0.74094 -0.70980 -0.70162 -0.66092 -0.65861 -0.63968 -0.62718 -0.62117 -0.58420 -0.56774 -0.54059 -0.53165 -0.50557 -0.49711 -0.47042 -0.46305 -0.43739 -0.42361 -0.41796 -0.41065 -0.39383 -0.38913 -0.38597 -0.38331 -0.37877 -0.37523 -0.36974 -0.36299 -0.35506 -0.34264 -0.34112 -0.33266 -0.33115 -0.32723 -0.32360 -0.31035 -0.30923 -0.29399 -0.29138 -0.29052 -0.28681 -0.27074 -0.22564 -0.21735 -0.20473 -0.17227 -0.17038 -0.04651 -0.02187 -0.01457 0.00069 0.01541 0.03196 0.05922 0.09434 0.09845 0.10076 0.10508 0.10655 0.11001 0.11597 0.12984 0.13214 0.13602 0.13818 0.14074 0.14334 0.14946 0.15147 0.15232 0.16650 0.16990 0.17721 0.18184 0.18805 0.19378 0.19891 0.20897 0.20944 0.21541 0.22447 0.22690 0.23088 0.24062 0.24270 0.25134 0.25586 0.26138 0.27310 0.27494 0.27863 0.28549 0.29067 0.29927 0.30497 0.30741 0.31756 0.32018 0.32691 0.33349 0.33624 0.34610 0.35351 0.35774 0.36711 0.36967 0.37181 0.37997 0.38049 0.38664 0.39335 0.39500 0.40021 0.40547 0.40820 0.41758 0.42226 0.43110 0.43434 0.43705 0.45099 0.45533 0.47315 0.47498 0.48143 0.48780 0.49822 0.50414 0.51606 0.52986 0.54591 0.55660 0.56162 0.58958 0.60078 0.60402 0.61195 0.61844 0.62440 0.64084 0.65215 0.65793 0.66591 0.70062 0.70787 0.71680 0.75660 0.75942 0.76503 0.78074 0.79893 0.84760 0.85388 0.86461 0.88288 0.90521 0.91248 0.93589 0.93848 0.95314 0.96328 0.97592 0.98903 1.00124 1.01047 1.02149 1.03946 1.04762 1.05462 1.06983 1.07661 1.09390 1.10263 1.11645 1.13017 1.13836 1.13988 1.15629 1.16505 1.19269 1.20305 1.22882 1.23828 1.26282 1.29738 1.30222 1.32011 1.33232 1.35494 1.39329 1.40923 1.47188 1.52745 1.74017 22.29442 22.43055 22.46340 22.56209 22.58705 22.58915 22.60082 22.61884 22.63868 22.64727 22.67201 22.68547 22.70341 22.74137 22.74582 22.75911 22.79810 22.84774 31.54761 41.52961 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 33 34 35 36 37 38 39 O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H -0.434927 -0.483229 0.050066 0.208645 0.313035 0.178533 0.193901 -0.646871 -0.085911 -0.592990 0.379362 -0.396871 -0.384734 -0.322175 -0.889501 -0.258222 -0.219727 0.344590 -0.785644 -0.790079 0.327846 0.239026 0.263497 0.220590 0.229167 0.230601 0.245786 0.231445 0.227856 0.251431 0.219048 0.219222 0.371364 0.233202 0.221284 0.213887 0.232803 0.216032 0.228666 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 19 20 O N C C C C C C C C C C C C C C C C C C -0.063563 -0.155383 0.050066 0.208645 0.313035 0.178533 0.193901 -0.407846 -0.085911 -0.108904 0.379362 -0.167704 -0.154133 -0.076389 -0.178769 -0.039174 -0.000505 0.344590 -0.117271 -0.112578 0.00000 -5.56870181e-01 2.10360564e-01 2.71197236e-02 2.58846532e+02 -2.11015035e+01 2.89712073e+02 8.25822830e+00 6.04582788e+00 1.10582244e+02 -7.8028 -0.0004 0.0004 0.0004 1.6132 4.3997 23.7859 35.2374 57.8721 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.6414 35.2224 57.8652 82.5452 100.3249 110.5536 134.4410 149.8390 172.5216 181.2696 194.0132 213.0057 243.3198 259.0562 270.9479 286.3281 307.6673 352.0901 361.4310 370.5831 386.6473 417.7587 447.3129 448.1534 469.1848 503.6174 540.1660 566.5583 577.4688 581.2017 598.5513 624.4799 650.0198 664.9190 739.2058 747.7766 754.5633 779.7308 783.4144 820.5146 852.4021 855.1753 865.7321 881.9915 923.4777 930.4699 941.0478 947.9978 967.9216 981.7750 999.0565 1013.4457 1019.8577 1042.8567 1054.6760 1080.2993 1102.7118 1117.1741 1147.8817 1164.1270 1169.0269 1198.8423 1212.7686 1237.9100 1240.9013 1257.3774 1275.6850 1302.4576 1336.5367 1348.0335 1356.8777 1385.7585 1388.5271 1395.3232 1399.1141 1415.7606 1443.7568 1452.5505 1455.6542 1459.3196 1468.0632 1471.2362 1471.8968 1475.4631 1478.0155 1483.7666 1507.2027 1587.2096 1605.8809 1623.4359 1645.3425 1682.2596 2943.7691 2957.9389 2964.8886 2980.7803 3008.8455 3028.6248 3032.5847 3035.2902 3079.3896 3081.9138 3084.9195 3093.1709 3122.3948 3130.0381 3132.6392 3143.8750 3161.7089 3562.8401 3586.7552 2.8627 3.5896 3.3666 5.2273 3.1062 1.1187 3.3469 2.7096 1.1245 1.4200 3.4324 2.6566 2.5398 1.7935 2.1860 2.4164 3.2584 5.4624 5.2882 4.4407 2.7822 3.4930 3.1261 2.8462 3.0376 4.7517 3.5553 4.0039 3.4664 1.2991 3.8920 3.9984 5.4375 5.7501 2.7546 1.8285 3.7392 3.6313 2.7448 4.8112 1.4621 1.8503 3.0482 1.4816 3.5192 1.4011 2.0255 1.5329 1.3046 1.7679 1.2610 2.0951 2.0958 1.4905 2.4291 1.6600 2.0919 2.3286 2.3724 1.3295 1.2050 1.5981 1.9679 1.4773 1.6077 2.3406 2.7892 1.6627 2.0407 3.9317 1.4719 4.3941 1.2817 1.2399 1.2279 2.7430 2.9812 1.4807 1.2086 1.5835 1.0688 1.5399 1.1233 1.0862 1.0452 3.4968 2.4278 6.5732 7.7573 7.0638 7.8924 6.3328 1.0404 1.0376 1.0387 1.0616 1.0979 1.0969 1.0964 1.0959 1.0952 1.0935 1.0922 1.0959 1.0847 1.0895 1.0916 1.0951 1.1002 1.0805 1.0654 0.0009 0.0026 0.0066 0.0210 0.0184 0.0081 0.0356 0.0358 0.0197 0.0275 0.0761 0.0710 0.0886 0.0709 0.0946 0.1167 0.1817 0.3990 0.4070 0.3593 0.2451 0.3592 0.3685 0.3368 0.3940 0.7101 0.6112 0.7572 0.6811 0.2585 0.8215 0.9187 1.3536 1.4978 0.8868 0.6024 1.2544 1.3008 0.9925 1.9084 0.6259 0.7973 1.3461 0.6791 1.7683 0.7147 1.0568 0.8116 0.7201 1.0040 0.7415 1.2678 1.2843 0.9550 1.5920 1.1414 1.4987 1.7123 1.8418 1.0615 0.9702 1.3532 1.7053 1.3338 1.4585 2.1802 2.6744 1.6619 2.1478 4.2095 1.5966 4.9716 1.4559 1.4223 1.4162 3.2393 3.6612 1.8407 1.5089 1.9869 1.3572 1.9639 1.4338 1.3932 1.3452 4.5358 3.2494 9.7565 11.7866 10.9688 12.5884 10.5592 5.3118 5.3487 5.3797 5.5572 5.8562 5.9278 5.9408 5.9486 6.1190 6.1193 6.1243 6.1778 6.2305 6.2887 6.3114 6.3772 6.4797 8.0810 8.0755 0.1868 0.1395 0.5929 1.1169 0.0542 0.6040 1.3326 3.4093 0.8721 0.2291 1.0880 10.3765 19.6946 52.4124 32.8886 3.9752 0.4510 3.2804 4.9442 3.0243 1.6634 2.0955 7.4065 14.5184 2.2355 2.9714 4.1017 15.3885 5.6392 60.2153 7.1250 2.6341 3.8071 2.4173 22.9279 63.6013 11.3892 14.4757 7.8864 6.0408 0.1729 4.6668 29.2739 15.3157 13.0359 2.5488 30.8164 10.3277 0.0107 2.7789 7.6058 10.2790 7.1923 5.9994 34.8458 4.4681 10.7836 14.3633 71.1994 78.6533 14.8424 68.7554 72.3931 14.9302 19.7894 9.6814 4.4688 9.8812 133.0741 8.4190 6.4687 39.0113 29.9452 6.3837 11.3360 28.8485 12.6959 11.1964 4.6938 6.4085 17.8508 74.8444 5.0357 9.9768 14.2116 24.6369 10.6069 1.1609 10.0448 60.4922 37.4992 4.5139 67.6856 35.7952 50.0452 24.7214 25.8935 9.9650 39.9535 2.3200 6.3044 11.9571 38.3696 35.1251 0.7757 5.0217 9.2559 36.3337 38.9925 140.0772 52.7336 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 -0.03 -0.01 0.04 -0.01 0.03 0.02 -0.01 0.01 0.02 0.00 0.00 0.01 -0.02 0.02 0.03 0.01 0.01 0.04 0.00 0.03 0.01 0.00 -0.02 0.01 -0.02 -0.01 0.01 -0.02 0.05 0.00 0.00 -0.03 0.03 0.03 0.01 0.05 0.01 0.04 0.05 -0.08 -0.01 -0.01 0.00 -0.06 0.04 0.03 0.02 0.06 0.02 0.03 -0.07 0.00 -0.03 -0.01 -0.07 -0.08 -0.29 0.16 0.00 0.04 -0.02 0.01 0.01 0.01 -0.03 0.02 -0.04 0.12 -0.03 0.04 0.04 0.02 0.03 -0.01 0.06 0.00 0.05 0.19 -0.18 -0.02 -0.02 -0.02 -0.06 0.00 0.01 -0.06 -0.01 0.01 -0.07 0.05 0.04 0.02 0.07 0.02 0.04 -0.01 -0.02 -0.01 0.15 -0.19 -0.10 -0.01 0.00 0.05 -0.11 -0.08 -0.23 -0.34 0.21 0.03 -0.41 0.17 -0.15 -0.30 0.25 0.15 0.01 0.04 0.05 -0.04 0.01 0.12 -0.03 0.01 0.07 -0.02 0.00 -0.01 -0.02 0.03 0.09 -0.03 0.00 -0.01 -0.05 0.00 0.07 0.01 0.01 -0.08 0.00 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