Gaussian 09 GINC-KIMIK2027 CBGUSER 000230086 EM64L-G09RevD.01 4-Jan-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 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,16,17,11,13,12,14,7,9,8,10,5,6,4,15,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:36OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s2s3;s11s13;s12s14;s1;s18;s4;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10048.inp" -scrdir="/scratch/" chk=000230086.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 000230086 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 16 16 14 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 15.9949146 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 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 0 2 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 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 17 18 18 18 19 19 19 15 18 15 4 15 21 5 6 20 7 9 8 10 11 22 12 23 13 24 14 25 16 26 17 27 16 28 17 29 30 31 19 32 33 34 35 36 1.3843 1.4649 1.2142 1.4921 1.3949 1.02 1.5211 1.5204 1.1344 1.4024 1.4015 1.4043 1.4018 1.397 1.0897 1.3966 1.0905 1.3981 1.0909 1.3984 1.0908 1.3991 1.0888 1.3988 1.0889 1.3982 1.0891 1.3974 1.089 1.0885 1.0881 1.5136 1.1058 1.1045 1.0959 1.1018 1.0974 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 4 4 15 3 3 3 5 5 6 4 4 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 16 8 8 17 9 9 16 10 10 17 1 1 2 11 11 13 12 12 14 1 1 1 19 19 32 18 18 18 34 34 35 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 15 21 21 5 6 20 6 20 20 7 9 9 8 10 10 11 22 22 12 23 23 13 24 24 14 25 25 16 26 26 17 27 27 16 28 28 17 29 29 2 3 3 13 30 30 14 31 31 19 32 33 32 33 33 34 35 36 35 36 36 116.5602 118.682 116.8398 118.9933 108.4011 110.6011 107.5241 113.6362 109.7454 106.7607 120.9316 119.2217 119.8183 119.2648 121.2615 119.3866 120.0132 119.9783 120.0055 120.2385 120.2079 119.5536 119.976 120.1986 119.8237 120.1677 120.4199 119.4099 120.129 119.8914 119.9796 120.2175 119.7934 119.9891 120.158 119.7999 120.0419 120.2935 119.6926 120.0133 124.3327 108.1029 127.4509 119.9043 120.0297 120.066 119.6864 120.129 120.1841 110.0585 100.2413 108.5022 113.4336 112.7404 111.0654 111.5578 110.9719 111.6607 107.4645 107.8988 107.0676 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 18 18 15 15 15 15 15 15 21 21 21 4 4 21 21 3 3 6 6 20 20 3 3 5 5 20 20 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 22 22 6 6 23 23 5 5 24 24 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 1 1 1 32 32 32 33 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 18 15 15 18 18 18 4 4 4 4 4 4 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 19 2 3 19 32 33 5 6 20 5 6 20 1 2 1 2 7 9 7 9 7 9 8 10 8 10 8 10 11 22 11 22 13 24 13 24 12 23 12 23 14 25 14 25 16 26 16 26 17 27 17 27 16 28 16 28 17 29 17 29 13 30 13 30 14 31 14 31 11 30 11 30 12 31 12 31 34 35 36 34 35 36 34 35 36 -0.7723 175.6011 75.6204 -164.6314 -48.1683 -92.113 142.6857 26.4693 61.5285 -63.6728 -179.8893 166.2848 -17.4878 13.2159 -170.5567 -75.3314 102.7278 48.0611 -133.8797 167.5027 -14.4381 157.3618 -26.0555 35.1789 -148.2384 -85.9485 90.6342 178.387 -2.2492 0.3392 179.7031 -178.5165 1.0146 -0.4353 179.0958 177.6417 -2.3304 0.9941 -178.9779 -177.7402 1.6844 -1.1616 178.263 -0.0697 179.9075 -179.4333 0.5438 -0.2142 179.8879 179.7581 -0.1398 0.2626 -179.8986 -179.2703 0.5686 0.5523 -179.7405 -178.8781 0.829 -0.1043 179.959 179.9186 -0.0181 -0.4041 179.8766 179.4936 -0.2258 0.0077 179.9444 -179.8308 0.1059 0.2356 179.9548 -179.4706 0.2486 171.7292 -68.4682 50.9009 60.3494 -179.8479 -60.4789 -66.9825 52.8201 172.1892 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 192 216 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9856 LenP2D= 31775. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.24D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 192 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00091 0.00402 0.00480 0.00651 0.00703 0.00919 0.01428 0.01710 0.01732 0.01868 0.02054 0.02079 0.02088 0.02093 0.02100 0.02106 0.02107 0.02109 0.02112 0.02113 0.02115 0.02117 0.02118 0.02122 0.02126 0.02196 0.04519 0.05129 0.05575 0.05775 0.05809 0.06405 0.06808 0.07241 0.11697 0.13791 0.15112 0.15801 0.15971 0.15992 0.16000 0.16000 0.16000 0.16001 0.16001 0.16002 0.16015 0.16021 0.16040 0.16127 0.18873 0.20687 0.21599 0.21974 0.21999 0.22003 0.22009 0.22046 0.23448 0.23502 0.24289 0.24862 0.25139 0.28167 0.29110 0.30206 0.30724 0.30865 0.32065 0.32673 0.33134 0.33230 0.33483 0.34052 0.34192 0.34719 0.34765 0.34801 0.34925 0.34935 0.34945 0.34964 0.34986 0.35032 0.35752 0.38162 0.41629 0.41667 0.41712 0.41902 0.43828 0.44359 0.44671 0.45494 0.45576 0.45783 0.45938 0.46010 0.46049 0.47994 0.52113 0.78821 RFO step: Lambda=-9.63371225D-09. 1 2 0.00090189 0.00000042 0.00000030 0.00000003 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 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 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 2.66165 2.81645 2.38130 2.79295 2.60301 1.93066 2.90659 2.90703 2.09324 2.68047 2.67704 2.68208 2.67716 2.66804 2.07305 2.66764 2.07068 2.67090 2.07269 2.67186 2.06986 2.67389 2.07106 2.67305 2.07098 2.67164 2.07071 2.66981 2.07112 2.07081 2.07067 2.89390 2.08275 2.08671 2.09044 2.08445 2.08594 2.01373 2.12312 2.08565 2.05554 1.92061 1.94946 1.82280 2.00147 1.87699 1.88181 2.11998 2.08579 2.07572 2.09549 2.11513 2.07028 2.10408 2.08962 2.08938 2.10695 2.08720 2.08904 2.10548 2.08247 2.09518 2.10721 2.08258 2.09332 2.09746 2.09199 2.09372 2.09947 2.08904 2.09467 2.09608 2.09172 2.09538 2.09917 2.08885 2.09515 2.17580 1.90602 2.20122 2.08753 2.09749 2.09816 2.08323 2.09974 2.10021 1.93705 1.80834 1.89497 1.95598 1.94039 1.92213 1.91657 1.92987 1.93648 1.88826 1.88976 1.90178 0.05125 -3.10777 1.49172 -2.68907 -0.64601 -1.74556 2.29371 0.26449 1.18392 -1.05999 -3.08921 3.05633 -0.10302 0.12334 -3.03601 -1.41121 1.66728 0.80391 -2.40078 2.89652 -0.30817 2.85903 -0.35627 0.65877 -2.55653 -1.43116 1.63673 3.07377 -0.08330 -0.00507 3.12104 -3.07985 0.05115 0.00024 3.13125 3.07551 -0.06712 0.00574 -3.13688 -3.08074 0.04769 -0.01181 3.11662 0.00588 -3.14042 -3.12023 0.01665 0.00352 -3.13901 -3.13704 0.00361 0.00380 -3.13794 -3.12713 0.01432 0.00868 -3.13960 -3.11967 0.01523 -0.00179 3.13726 -3.13867 0.00038 -0.00678 3.13806 3.13575 -0.00259 -0.00301 3.14112 3.13873 -0.00032 0.00074 3.13909 -3.13414 0.00421 3.06447 -1.13627 0.97601 1.05198 3.13443 -1.03648 -1.10756 0.97489 3.08717 -0.00004 0.00000 0.00003 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 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0.00049 0.00050 0.00048 -0.00008 -0.00004 0.00000 0.00004 0.00007 0.00009 -0.00001 0.00001 0.00003 0.00003 0.00005 0.00005 -0.00002 -0.00009 -0.00004 -0.00011 0.00002 0.00003 -0.00002 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00001 -0.00001 0.00007 0.00007 -0.00003 -0.00001 -0.00004 -0.00001 -0.00004 0.00002 -0.00004 0.00001 0.00003 0.00000 0.00000 -0.00003 0.00005 -0.00001 0.00004 -0.00001 -0.00068 -0.00062 -0.00057 -0.00064 -0.00058 -0.00053 -0.00075 -0.00068 -0.00064 2.66156 2.81646 2.38137 2.79299 2.60297 1.93066 2.90660 2.90701 2.09328 2.68046 2.67703 2.68206 2.67717 2.66802 2.07303 2.66764 2.07068 2.67088 2.07268 2.67182 2.06985 2.67387 2.07105 2.67302 2.07097 2.67161 2.07070 2.66980 2.07111 2.07080 2.07066 2.89391 2.08276 2.08669 2.09043 2.08442 2.08593 2.01375 2.12312 2.08564 2.05557 1.92050 1.94958 1.82277 2.00152 1.87700 1.88177 2.12001 2.08575 2.07573 2.09542 2.11520 2.07027 2.10407 2.08959 2.08942 2.10696 2.08721 2.08902 2.10547 2.08247 2.09519 2.10721 2.08255 2.09334 2.09747 2.09200 2.09370 2.09946 2.08905 2.09467 2.09608 2.09172 2.09538 2.09917 2.08888 2.09512 2.17576 1.90608 2.20119 2.08753 2.09749 2.09816 2.08324 2.09974 2.10021 1.93708 1.80829 1.89492 1.95600 1.94037 1.92221 1.91653 1.92989 1.93644 1.88832 1.88971 1.90183 0.05098 -3.10802 1.49112 -2.68966 -0.64656 -1.74588 2.29333 0.26411 1.18367 -1.06030 -3.08952 3.05630 -0.10302 0.12324 -3.03608 -1.41183 1.66657 0.80339 -2.40138 2.89599 -0.30879 2.85952 -0.35579 0.65928 -2.55603 -1.43066 1.63721 3.07369 -0.08335 -0.00507 3.12108 -3.07978 0.05124 0.00024 3.13126 3.07554 -0.06709 0.00579 -3.13684 -3.08076 0.04760 -0.01185 3.11650 0.00590 -3.14040 -3.12025 0.01664 0.00351 -3.13902 -3.13705 0.00361 0.00379 -3.13792 -3.12715 0.01432 0.00867 -3.13961 -3.11960 0.01530 -0.00182 3.13725 -3.13871 0.00037 -0.00682 3.13808 3.13571 -0.00258 -0.00299 3.14112 3.13872 -0.00036 0.00079 3.13908 -3.13409 0.00419 3.06378 -1.13689 0.97544 1.05134 3.13385 -1.03701 -1.10831 0.97421 3.08653 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000040 0.000005 0.004785 0.000902 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.081214e-08 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 1 1 2 3 3 3 4 4 4 5 5 6 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 16 17 18 18 18 19 19 19 15 18 15 4 15 21 5 6 20 7 9 8 10 11 22 12 23 13 24 14 25 16 26 17 27 16 28 17 29 30 31 19 32 33 34 35 36 1.4085 1.4904 1.2601 1.478 1.3775 1.0217 1.5381 1.5383 1.1077 1.4184 1.4166 1.4193 1.4167 1.4119 1.097 1.4117 1.0958 1.4134 1.0968 1.4139 1.0953 1.415 1.096 1.4145 1.0959 1.4138 1.0958 1.4128 1.096 1.0958 1.0958 1.5314 1.1021 1.1042 1.1062 1.103 1.1038 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 4 4 15 3 3 3 5 5 6 4 4 7 4 4 8 5 5 11 6 6 12 5 5 13 6 6 14 7 7 16 8 8 17 9 9 16 10 10 17 1 1 2 11 11 13 12 12 14 1 1 1 19 19 32 18 18 18 34 34 35 1 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 18 18 18 19 19 19 19 19 19 18 15 21 21 5 6 20 6 20 20 7 9 9 8 10 10 11 22 22 12 23 23 13 24 24 14 25 25 16 26 26 17 27 27 16 28 28 17 29 29 2 3 3 13 30 30 14 31 31 19 32 33 32 33 33 34 35 36 35 36 36 115.3784 121.6461 119.4991 117.774 110.0428 111.6956 104.4388 114.6759 107.5438 107.8197 121.4659 119.5072 118.9302 120.0626 121.1878 118.6183 120.5549 119.7263 119.7129 120.7194 119.5875 119.693 120.635 119.3169 120.0453 120.7342 119.3231 119.9383 120.1758 119.8624 119.9612 120.2906 119.6935 120.0159 120.0965 119.8469 120.0567 120.2734 119.6823 120.0431 124.6642 109.2071 126.1203 119.6065 120.1774 120.2159 119.3604 120.3061 120.3333 110.9848 103.6104 108.5738 112.0695 111.1763 110.1297 109.8115 110.5736 110.9522 108.1893 108.2752 108.9638 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 18 18 15 15 15 15 15 15 21 21 21 4 4 21 21 3 3 6 6 20 20 3 3 5 5 20 20 4 4 9 9 4 4 7 7 4 4 10 10 4 4 8 8 5 5 22 22 6 6 23 23 5 5 24 24 6 6 25 25 7 7 26 26 8 8 27 27 9 9 28 28 10 10 29 29 1 1 1 32 32 32 33 33 1 1 1 1 1 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 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 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 18 18 18 18 18 18 18 18 15 15 18 18 18 4 4 4 4 4 4 15 15 15 15 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 9 9 9 9 8 8 8 8 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 16 16 16 16 17 17 17 17 19 19 19 19 19 19 19 19 2 3 19 32 33 5 6 20 5 6 20 1 2 1 2 7 9 7 9 7 9 8 10 8 10 8 10 11 22 11 22 13 24 13 24 12 23 12 23 14 25 14 25 16 26 16 26 17 27 17 27 16 28 16 28 17 29 17 29 13 30 13 30 14 31 14 31 11 30 11 30 12 31 12 31 34 35 36 34 35 36 34 35 2.9367 -178.062 85.4692 -154.0722 -37.0135 -100.0131 131.4201 15.1543 67.8337 -60.7331 -176.9989 175.1145 -5.9024 7.0666 -173.9503 -80.8566 95.5278 46.0608 -137.5547 165.9584 -17.6571 163.8103 -20.4127 37.7447 -146.4783 -81.9994 93.7776 176.1141 -4.7729 -0.2907 178.8222 -176.4627 2.9306 0.0139 179.4071 176.2136 -3.8455 0.3288 -179.7302 -176.5132 2.7326 -0.6767 178.5691 0.3371 -179.9329 -178.776 0.954 0.2015 -179.8523 -179.7394 0.2069 0.2175 -179.791 -179.1713 0.8202 0.4971 -179.886 -178.7441 0.8729 -0.1026 179.7517 -179.8324 0.022 -0.3885 179.7975 179.6654 -0.1485 -0.1727 179.973 179.8358 -0.0185 0.0426 179.8565 -179.5729 0.241 175.5811 -65.1035 55.9213 60.274 179.5894 -59.3858 -63.4583 55.8571 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 238.17669999999987 AuxInfo=1/0/N:19,18,16,17,11,13,12,14,7,9,8,10,5,6,4,15,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:36OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s2s3;s11s13;s12s14;s1;s18;s4;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.299251 0.000000 2.249874 2.340872 0.000000 3.639878 2.890398 1.492098 0.000000 4.256613 3.659448 2.443997 1.521131 0.000000 4.697656 4.151003 2.476808 1.520439 2.545604 0.000000 4.872715 4.824919 3.154245 2.544306 1.402377 3.046131 0.000000 6.000604 5.299846 3.751460 2.524153 2.930241 1.404309 3.172666 0.000000 4.771088 3.739437 3.380304 2.521820 1.401504 3.704299 2.426006 3.930902 0.000000 4.763994 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6.452001 4.947094 3.865741 4.403592 2.460517 4.459212 1.411656 5.465787 2.819143 5.547570 0.000000 5.977277 5.053156 4.572423 3.859787 2.458662 4.969262 2.823116 5.048770 1.413379 6.279709 2.444880 6.384203 0.000000 5.956396 5.840228 4.267072 3.875696 5.003288 2.460370 5.202358 2.819274 6.241425 1.413885 6.543311 2.440601 7.397657 0.000000 1.408486 1.260131 1.377455 2.493600 3.390156 3.647637 4.378810 4.943577 3.821839 3.883777 5.460290 6.095093 5.028325 5.273986 0.000000 6.530425 6.022676 5.039136 4.380621 2.844198 5.252117 2.450269 5.203933 2.449571 6.521850 1.414959 6.423911 1.413769 7.531451 5.738497 0.000000 7.074702 6.700892 5.140992 4.386883 5.237862 2.850147 5.304926 2.451114 6.417493 2.451348 6.514652 1.414517 7.448950 1.412802 6.239832 7.495487 0.000000 1.490401 2.781985 3.641235 4.931760 5.652718 6.002844 6.486853 7.352524 5.869394 5.944674 7.381249 8.430565 6.849467 7.236989 2.450418 7.547995 8.387420 0.000000 2.490214 3.363036 4.361474 5.520559 5.867318 6.811487 6.661461 8.064429 5.789731 7.006730 7.298173 9.271131 6.516937 8.368783 3.218553 7.236655 9.412329 1.531385 0.000000 3.871729 2.396186 2.056159 1.107695 2.149391 2.153228 3.447209 2.993275 2.599511 3.092945 4.603089 4.256549 4.008558 4.330934 2.496473 4.830203 4.806745 4.886201 5.461773 0.000000 2.359638 3.228688 1.021663 2.171460 2.863567 2.844670 3.209550 4.117237 3.918077 2.991219 4.408937 5.149902 4.952997 4.302098 2.062217 5.158614 5.231246 3.844589 4.558285 2.990263 0.000000 5.267120 5.390466 3.317310 2.790073 2.181413 2.834475 1.097011 3.027075 3.437555 3.715903 2.175355 3.997633 3.919992 4.539132 4.607497 3.441866 4.663444 6.687876 7.046814 3.819278 3.028777 0.000000 6.418934 5.449071 4.162775 2.758093 2.690851 2.179645 2.936477 1.095757 3.488078 3.433401 3.863727 2.173916 4.296349 3.915016 5.242325 4.458942 3.441052 7.687658 8.215098 3.079047 4.547925 3.003770 0.000000 4.814640 3.230678 3.477271 2.738666 2.175186 4.049276 3.434943 4.436776 1.096818 5.246481 3.918346 5.820728 2.180136 6.462472 3.595308 3.443371 6.710982 5.553118 5.478310 2.332676 4.242562 4.342862 3.929719 0.000000 3.813069 4.018524 2.481353 2.773844 4.154642 2.174082 4.633603 3.431527 5.314904 1.095325 6.037585 3.914320 6.577623 2.178206 3.284879 6.886719 3.442232 5.073115 6.250931 3.239322 2.543353 4.167178 4.338967 5.415157 0.000000 6.907458 6.962467 5.283726 4.753523 3.448538 5.143221 2.176098 5.008617 3.917533 6.188329 1.095960 5.947815 3.438937 6.968246 6.324522 2.179944 6.868060 8.157573 8.076274 5.573905 5.029815 2.501355 4.502218 5.014297 6.625144 0.000000 8.121010 7.359725 5.921443 4.735426 5.043695 3.449379 4.992349 2.174051 5.979021 3.915028 5.888039 1.095914 6.743471 3.435822 7.068735 6.707639 2.180097 9.444513 10.222289 5.067086 6.133769 4.593641 2.497316 6.367904 5.010170 6.204849 0.000000 6.594916 5.481470 5.401555 4.729155 3.448419 5.900091 3.918874 5.957797 2.177136 7.215277 3.439595 7.287515 1.095772 8.349129 5.650377 2.179743 8.387100 7.284964 6.783941 4.685126 5.860025 5.015730 5.151343 2.507923 7.482075 4.346892 7.595817 0.000000 6.268608 6.384425 4.888841 4.749219 5.956311 3.448790 6.140591 3.915237 7.204646 2.175998 7.490341 3.436346 8.386545 1.095991 5.773631 8.515159 2.178908 7.475865 8.725720 5.177107 4.832396 5.416165 5.010988 7.387274 2.503295 7.872162 4.345472 9.340268 0.000000 7.468908 7.009592 6.094612 5.476288 3.940023 6.319993 3.443517 6.189991 3.443574 7.586710 2.182155 7.348573 2.181495 8.558220 6.746448 1.095826 8.459619 8.422789 7.976014 5.904095 6.166550 4.346494 5.390992 4.349999 7.960307 2.513147 7.538566 2.514078 9.543904 0.000000 8.075688 7.743722 6.206299 5.482486 6.302762 3.945897 6.291787 3.444784 7.472769 3.445569 7.442312 2.183073 8.464350 2.181817 7.288016 8.455291 1.095751 9.373798 10.446995 5.876445 6.252674 5.597753 4.346202 7.770100 4.348775 7.710061 2.515678 9.398145 2.514902 9.382731 0.000000 2.051610 3.770840 4.298599 5.688941 6.474006 6.602382 7.181961 7.996341 6.824526 6.341774 8.102389 8.977911 7.792178 7.542518 3.279846 8.384378 8.785598 1.102144 2.197313 5.747415 4.302076 7.251895 8.430431 6.581218 5.368724 8.794061 10.027391 8.279250 7.636384 9.250252 9.717436 0.000000 2.118743 2.443748 3.884472 4.998930 5.874784 6.024144 6.881731 7.345640 6.009350 5.947174 7.845531 8.391609 7.096453 7.201726 2.563153 7.945383 8.336402 1.104238 2.187738 4.725209 4.314987 7.121036 7.691381 5.514529 5.097628 8.701316 9.395122 7.469254 7.430706 8.859215 9.305483 1.808794 0.000000 3.444020 4.159414 5.405477 6.546573 6.921061 7.826046 7.750763 9.086080 6.756236 7.971150 8.355112 10.280552 7.446285 9.311471 4.190319 8.219264 10.388220 2.171901 1.106212 6.398147 5.625678 8.151786 9.238835 6.356207 7.172565 9.137289 11.237313 7.611885 9.615242 8.914389 11.409828 2.540971 2.549435 0.000000 2.794443 2.893073 4.164731 5.093386 5.295256 6.501994 6.202974 7.652599 5.000615 6.900009 6.764948 8.931218 5.686910 8.297470 3.027152 6.538040 9.222472 2.179229 1.103044 4.915100 4.540437 6.735771 7.678318 4.596099 6.277120 7.624035 9.821713 5.852076 8.775405 7.262564 10.287207 3.108477 2.511120 1.789468 0.000000 2.728065 4.055562 4.522151 5.736842 5.906176 7.011613 6.484678 8.246198 5.904841 7.222906 7.005691 9.455110 6.478043 8.577754 3.629103 7.006416 9.608280 2.184609 1.103833 5.873005 4.496315 6.828986 8.380215 5.787628 6.484873 7.674469 10.396770 6.799675 8.939233 7.674506 10.641074 2.551488 3.106156 1.791078 1.796248 0.000000 0.4095221 0.2737521 0.1801213 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= 219 219 219 219 219 MxSgAt= 36 MxSgA2= 36. 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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 36 36 36 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= 11026 NPrTT= 56395 LenC2= 9790 LenP2D= 31477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.95D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 219 219 219 219 219 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -823.676667705206 -823.698143992610 -0.021476287404 -823.907349510561 -0.209205517951 -823.265560307857 0.641789202703 -823.969852987741 -0.704292679883 -824.028176468510 -0.058323480769 -824.029529524232 -0.001353055722 -824.029594407682 -0.000064883450 -824.029618282146 -0.000023874464 -824.029922182984 -0.000303900838 -824.029922412810 -0.000000229827 -824.029922746306 -0.000000333495 -824.029922948294 -0.000000201988 -824.029922978209 -0.000000029915 -824.029922979095 -0.000000000887 -824.029922979222 -0.000000000126 -824.029922979260 -0.000000000038 -824.029922979241 0.000000000019 -824.029922979 18 8.206587342456e+02 -4.638439148900e+03 1.634468792741e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -2.76318609e-01 -1.59752798e-01 -7.01743872e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 8 8 7 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 -0.004051427 0.004787593 -0.015976302 0.006608165 -0.014280840 0.062772905 -0.002400943 -0.005690052 0.019068047 0.010998106 0.002531621 0.005234458 0.005612612 0.006544611 0.010198722 0.002820523 -0.007348058 0.000919194 -0.000022237 0.003466945 -0.005109575 -0.004948801 -0.003907384 0.002516543 0.002549545 -0.001326653 0.005593985 0.008336543 0.001177897 -0.001835952 -0.003948396 0.000997147 -0.009277276 -0.009425166 0.000986890 0.002612355 -0.000035037 -0.008780096 0.006309439 0.005133102 0.007846393 -0.002458434 -0.018014231 0.024874976 -0.056173260 -0.006163814 -0.008909284 -0.001879061 -0.005132171 0.009555585 -0.000915916 0.004442124 0.004832523 -0.007245573 -0.001470557 -0.009702254 0.006576307 -0.000471154 -0.002909538 -0.017169345 0.003561261 -0.000203847 -0.001840376 -0.000627592 0.004015730 -0.002656532 -0.001210335 -0.002786151 0.000517540 0.002110938 0.001363506 0.002800634 0.002427869 -0.002741538 -0.000594427 -0.002591666 -0.000159152 -0.004095635 -0.004703027 0.000510371 0.001039945 -0.000457460 -0.003763147 0.002743723 0.002448424 0.003973560 -0.001256357 -0.002995329 -0.003896904 -0.001042672 -0.002418868 0.004764430 -0.000520824 0.005460267 -0.003550416 0.005018304 0.002567008 -0.001815579 0.000290586 0.006461819 -0.001827533 0.000058991 0.000342626 0.001584136 0.001352590 -0.000792722 -0.000215488 -0.005576751 0.062772905 0.010159584 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -824.040778007717 -824.040810090786 -0.000032083069 -824.040810101855 -0.000000011069 -824.040810180073 -0.000000078217 -824.040810221600 -0.000000041528 -824.040810224130 -0.000000002529 -824.040810224230 -0.000000000100 -824.040810224272 -0.000000000043 -824.040810224263 0.000000000009 -824.040810224 9 8.198533671159e+02 -4.598795043817e+03 1.615121035257e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=323399638. IVT= 171838 IEndB= 171838 NGot= 939524096 MDV= 621819659 LenX= 621819659 LenY= 621769042 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= 25200 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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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 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 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 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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 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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S 1.13238 0.85934 0.94805 0.89095 1.00649 1.25476 1.15929 0.21068 0.45957 0.38251 1.13251 0.85921 0.97127 0.85603 1.25877 1.09408 1.03266 0.43918 0.40680 0.24613 1.15912 0.83117 0.82121 0.70806 0.95960 1.17850 0.98366 0.14008 0.45471 0.16454 1.17430 0.81391 0.72254 0.70902 0.80756 0.89057 0.91746 0.05417 0.07481 0.18971 1.17441 0.81394 0.75496 0.39502 0.82704 0.87859 0.87447 0.00710 -0.07466 -0.14895 1.17441 0.81392 0.75228 0.43287 0.90590 0.88905 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1.17423 0.81440 0.72829 0.67132 0.92709 0.85519 0.93451 0.22195 0.10493 0.23036 0.50515 0.22578 0.48963 0.18386 0.51515 0.23338 0.51493 0.23262 0.51423 0.23344 0.51448 0.22800 0.51612 0.25708 0.51619 0.25686 0.51593 0.25610 0.51613 0.25787 0.51579 0.25439 0.51587 0.25485 0.51644 0.26537 0.51030 0.25358 0.50729 0.27945 0.50807 0.24243 0.50883 0.26661 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 O O N 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 -0.304028 -0.296627 -0.400654 -0.354052 0.498073 0.381824 -0.384333 -0.371858 -0.423843 -0.419308 -0.236212 -0.238418 -0.230808 -0.224239 0.294834 -0.243973 -0.247230 -0.254659 -0.662280 0.269065 0.326508 0.251477 0.252451 0.252327 0.257520 0.226799 0.226948 0.227965 0.226000 0.229824 0.229283 0.218190 0.236114 0.213257 0.249507 0.224556 0.00000 -2.47676608e-01 -8.32625751e-02 -7.68663712e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.6295 -0.2116 -1.9537 2.0635 -99.3765 -101.0733 -114.1337 -0.7601 -4.0137 -1.7579 5.4847 3.7879 -9.2725 -0.7601 -4.0137 -1.7579 18.1922 -0.5718 8.5044 -30.5913 -23.0484 -12.7585 -26.7973 -15.8849 4.3168 -5.4260 -3573.6610 -3362.7705 -487.2708 252.3585 1.6130 398.1714 -136.7975 35.6909 -63.1799 -1144.0410 -774.3804 -730.4141 40.2381 -5.8370 162.8455 0 -824.0408102 3.257E-9 1.056E-5 4.0777055,2.8161976,-6.8939031,-0.5651008,-2.9841086,-1.3069672 C01 [X(C16H17N1O2)] -0.2476766 -0.0832626 -0.7686637 @ -0.000021762 0.000002020 0.000033131 0.000002781 -0.000008877 0.000029065 0.000023432 -0.000027963 -0.000000485 -0.000016989 0.000015540 -0.000003324 -0.000002229 -0.000009551 -0.000007482 -0.000003874 -0.000006575 0.000005366 -0.000006348 -0.000001535 -0.000002228 0.000009452 -0.000004535 -0.000000453 0.000004253 0.000002290 -0.000001894 -0.000005975 0.000016969 -0.000003429 0.000004915 0.000001629 0.000002165 0.000003351 0.000009788 -0.000002611 -0.000001749 0.000000451 -0.000008640 0.000008307 -0.000010985 0.000002205 0.000007444 0.000015805 -0.000070945 0.000002836 0.000002302 0.000004110 -0.000009128 -0.000008361 0.000002650 0.000014558 0.000000491 0.000001669 -0.000006061 -0.000004832 0.000010693 0.000001355 0.000001837 0.000009637 -0.000003613 0.000006758 0.000005230 0.000003071 -0.000003235 0.000003069 0.000000208 0.000003612 0.000000193 -0.000001849 -0.000000406 -0.000002356 -0.000001990 0.000000729 0.000003954 0.000001955 -0.000001484 0.000001277 0.000002004 -0.000000770 -0.000000291 0.000000080 0.000001257 -0.000002297 -0.000004377 -0.000000178 0.000002302 0.000001953 0.000001833 -0.000001302 0.000001489 -0.000002319 0.000001096 -0.000000791 0.000000935 -0.000003674 -0.000011224 -0.000001043 -0.000000407 -0.000000368 0.000002764 -0.000007903 0.000004360 0.000002101 -0.000000666 0.000000523 0.000003540 0.000002574 238.17669999999987 AuxInfo=1/0/N:19,18,16,17,11,13,12,14,7,9,8,10,5,6,4,15,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:36OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s2s3;s11s13;s12s14;s1;s18;s4;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2027 CBGUSER 000230086 EM64L-G09RevD.01 4-Jan-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H17NO2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 238.17669999999987 0 1 AuxInfo=1/0/N:19,18,16,17,11,13,12,14,7,9,8,10,5,6,4,15,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:36OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s2s3;s11s13;s12s14;s1;s18;s4;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-10732.inp" -scrdir="/scratch/" chk=000230086-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 000230086 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 16 16 14 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 15.9949146 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 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 0 2 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 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| 0.000154 0.000044 0.099216 0.028876 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.774459e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1339.7798517455 224 524 224 68 68 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 36 36 36 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 0 238.17669999999987 AuxInfo=1/0/N:19,18,16,17,11,13,12,14,7,9,8,10,5,6,4,15,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:36OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s2s3;s11s13;s12s14;s1;s18;s4;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.364475 0.000000 2.271069 2.351962 0.000000 3.678574 2.908013 1.477964 0.000000 4.447385 3.757178 2.471504 1.538103 0.000000 4.674681 4.121038 2.496367 1.538335 2.589956 0.000000 5.172077 4.988710 3.257943 2.579806 1.418442 3.098629 0.000000 6.037902 5.271510 3.801397 2.562880 3.017897 1.419295 3.267780 0.000000 4.932716 3.808714 3.361277 2.553227 1.416628 3.781635 2.441902 4.067580 0.000000 4.634991 4.497651 2.859726 2.574999 3.839073 1.416692 4.227051 2.438762 5.059566 0.000000 6.171784 5.990812 4.493338 3.875594 2.457946 4.470248 1.411866 4.430296 2.821579 5.628544 0.000000 7.102388 6.452001 4.947094 3.865742 4.403592 2.460517 4.459212 1.411656 5.465786 2.819143 5.547570 0.000000 5.977278 5.053156 4.572423 3.859786 2.458662 4.969261 2.823115 5.048770 1.413379 6.279709 2.444880 6.384203 0.000000 5.956396 5.840227 4.267072 3.875696 5.003288 2.460369 5.202358 2.819273 6.241424 1.413885 6.543310 2.440601 7.397657 0.000000 1.408486 1.260130 1.377455 2.493600 3.390156 3.647637 4.378810 4.943578 3.821839 3.883778 5.460290 6.095093 5.028326 5.273987 0.000000 6.530426 6.022676 5.039136 4.380621 2.844198 5.252116 2.450269 5.203932 2.449572 6.521850 1.414959 6.423911 1.413770 7.531450 5.738497 0.000000 7.074703 6.700892 5.140992 4.386883 5.237862 2.850147 5.304926 2.451113 6.417493 2.451348 6.514651 1.414517 7.448949 1.412802 6.239833 7.495487 0.000000 1.490402 2.781985 3.641235 4.931760 5.652719 6.002844 6.486853 7.352524 5.869394 5.944675 7.381250 8.430565 6.849468 7.236989 2.450418 7.547995 8.387421 0.000000 2.490214 3.363036 4.361474 5.520558 5.867318 6.811487 6.661460 8.064429 5.789731 7.006729 7.298172 9.271131 6.516937 8.368783 3.218552 7.236655 9.412329 1.531385 0.000000 3.871730 2.396187 2.056159 1.107694 2.149391 2.153227 3.447209 2.993275 2.599510 3.092945 4.603089 4.256548 4.008558 4.330933 2.496473 4.830203 4.806744 4.886202 5.461773 0.000000 2.359638 3.228687 1.021664 2.171459 2.863567 2.844670 3.209549 4.117237 3.918076 2.991219 4.408936 5.149902 4.952996 4.302098 2.062217 5.158613 5.231246 3.844590 4.558285 2.990263 0.000000 5.267120 5.390466 3.317310 2.790073 2.181413 2.834475 1.097011 3.027074 3.437555 3.715903 2.175355 3.997632 3.919992 4.539131 4.607497 3.441866 4.663444 6.687877 7.046814 3.819277 3.028777 0.000000 6.418934 5.449071 4.162775 2.758094 2.690851 2.179645 2.936477 1.095758 3.488078 3.433401 3.863727 2.173916 4.296349 3.915016 5.242325 4.458942 3.441052 7.687658 8.215098 3.079046 4.547924 3.003770 0.000000 4.814640 3.230678 3.477271 2.738666 2.175186 4.049276 3.434943 4.436777 1.096818 5.246482 3.918346 5.820728 2.180135 6.462472 3.595308 3.443371 6.710982 5.553119 5.478310 2.332676 4.242562 4.342862 3.929719 0.000000 3.813069 4.018523 2.481353 2.773844 4.154642 2.174081 4.633602 3.431526 5.314903 1.095324 6.037584 3.914319 6.577623 2.178206 3.284879 6.886718 3.442232 5.073115 6.250931 3.239322 2.543353 4.167178 4.338967 5.415157 0.000000 6.907459 6.962468 5.283727 4.753524 3.448539 5.143222 2.176099 5.008618 3.917534 6.188329 1.095960 5.947815 3.438937 6.968246 6.324523 2.179944 6.868060 8.157574 8.076274 5.573906 5.029815 2.501355 4.502218 5.014298 6.625144 0.000000 8.121010 7.359725 5.921443 4.735426 5.043695 3.449378 4.992349 2.174051 5.979021 3.915028 5.888039 1.095914 6.743471 3.435822 7.068735 6.707638 2.180096 9.444513 10.222289 5.067085 6.133769 4.593640 2.497316 6.367905 5.010169 6.204849 0.000000 6.594916 5.481471 5.401555 4.729155 3.448419 5.900091 3.918874 5.957798 2.177137 7.215278 3.439596 7.287515 1.095772 8.349129 5.650378 2.179744 8.387099 7.284964 6.783941 4.685127 5.860024 5.015730 5.151343 2.507923 7.482074 4.346893 7.595817 0.000000 6.268608 6.384425 4.888842 4.749220 5.956311 3.448790 6.140592 3.915237 7.204646 2.175998 7.490341 3.436346 8.386546 1.095992 5.773632 8.515159 2.178909 7.475866 8.725720 5.177106 4.832397 5.416165 5.010988 7.387274 2.503295 7.872163 4.345472 9.340269 0.000000 7.468909 7.009592 6.094612 5.476288 3.940023 6.319993 3.443517 6.189991 3.443575 7.586710 2.182156 7.348573 2.181495 8.558220 6.746449 1.095826 8.459619 8.422789 7.976013 5.904096 6.166550 4.346494 5.390992 4.349999 7.960306 2.513147 7.538567 2.514078 9.543905 0.000000 8.075688 7.743722 6.206299 5.482486 6.302762 3.945897 6.291787 3.444784 7.472769 3.445569 7.442312 2.183073 8.464350 2.181817 7.288017 8.455291 1.095751 9.373798 10.446994 5.876444 6.252674 5.597752 4.346202 7.770100 4.348775 7.710061 2.515678 9.398145 2.514902 9.382731 0.000000 2.051610 3.770840 4.298600 5.688941 6.474006 6.602383 7.181962 7.996342 6.824526 6.341774 8.102390 8.977911 7.792179 7.542518 3.279846 8.384378 8.785599 1.102144 2.197313 5.747415 4.302077 7.251896 8.430431 6.581219 5.368724 8.794061 10.027391 8.279251 7.636384 9.250252 9.717436 0.000000 2.118742 2.443748 3.884471 4.998929 5.874784 6.024143 6.881730 7.345639 6.009350 5.947174 7.845530 8.391609 7.096453 7.201725 2.563152 7.945382 8.336402 1.104237 2.187738 4.725209 4.314987 7.121035 7.691381 5.514529 5.097627 8.701316 9.395121 7.469253 7.430706 8.859214 9.305483 1.808793 0.000000 3.444021 4.159414 5.405477 6.546572 6.921062 7.826046 7.750763 9.086081 6.756236 7.971151 8.355112 10.280552 7.446286 9.311471 4.190319 8.219265 10.388220 2.171901 1.106212 6.398148 5.625678 8.151786 9.238836 6.356207 7.172566 9.137289 11.237313 7.611885 9.615242 8.914389 11.409828 2.540971 2.549435 0.000000 2.794443 2.893073 4.164731 5.093386 5.295256 6.501994 6.202973 7.652599 5.000615 6.900009 6.764948 8.931218 5.686911 8.297470 3.027152 6.538041 9.222472 2.179229 1.103044 4.915101 4.540437 6.735772 7.678318 4.596099 6.277120 7.624035 9.821713 5.852076 8.775405 7.262565 10.287207 3.108477 2.511119 1.789468 0.000000 2.728065 4.055562 4.522151 5.736842 5.906177 7.011614 6.484678 8.246199 5.904842 7.222907 7.005691 9.455111 6.478044 8.577754 3.629104 7.006416 9.608280 2.184609 1.103833 5.873006 4.496315 6.828987 8.380216 5.787629 6.484873 7.674470 10.396770 6.799675 8.939234 7.674506 10.641075 2.551488 3.106155 1.791077 1.796248 0.000000 C16H17NO2 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 0 238.17669999999987 AuxInfo=1/0/N:19,18,16,17,11,13,12,14,7,9,8,10,5,6,4,15,3,2,1/E:(3,4)(5,6,7,8)(9,10,11,12)(13,14)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,16.3,18.1/rA:36OO1NCC3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;s3;s4;s4;s5;s6;s5;s6;s7;s8;s9;s10;s1s2s3;s11s13;s12s14;s1;s18;s4;s3;s7;s8;s9;s10;s11;s12;s13;s14;s16;s17;s18;s18;s19;s19;s19;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4095221 0.2737521 0.1801213 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= 11026 NPrTT= 56395 LenC2= 9790 LenP2D= 31477. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 224 RedAO= T EigKep= 8.95D-04 NBF= 224 NBsUse= 224 1.00D-06 EigRej= -1.00D+00 NBFU= 224 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= 218 218 218 218 218 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -823.699261960333 -823.665530673037 0.033731287296 -823.894024840235 -0.228494167197 -823.936128650826 -0.042103810591 -824.035160484598 -0.099031833771 -824.039988703793 -0.004828219195 -824.040584480561 -0.000595776768 -824.040693940564 -0.000109460003 -824.040699287428 -0.000005346864 -824.040765353793 -0.000066066365 -824.040765234032 0.000000119760 -824.040765702434 -0.000000468402 -824.040765832032 -0.000000129598 -824.040765857447 -0.000000025415 -824.040765859655 -0.000000002208 -824.040765859716 -0.000000000061 -824.040765859733 -0.000000000016 -824.040765860 17 8.198535665317e+02 -4.598795414056e+03 1.615121229919e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=323400010. IVT= 172210 IEndB= 172210 NGot= 939524096 MDV= 621819287 LenX= 621819287 LenY= 621768670 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= 25200 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= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 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= 939523508 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=323238446. 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= 25200 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.06D-14 1.00D-09 XBig12= 3.40D+02 6.89D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.06D-14 1.00D-09 XBig12= 8.04D+01 2.77D+00. 108 vectors produced by pass 2 Test12= 1.06D-14 1.00D-09 XBig12= 2.87D-01 6.82D-02. 108 vectors produced by pass 3 Test12= 1.06D-14 1.00D-09 XBig12= 8.78D-05 8.05D-04. 74 vectors produced by pass 4 Test12= 1.06D-14 1.00D-09 XBig12= 1.68D-08 1.48D-05. 7 vectors produced by pass 5 Test12= 1.06D-14 1.00D-09 XBig12= 2.12D-12 1.48D-07. 3 vectors produced by pass 6 Test12= 1.06D-14 1.00D-09 XBig12= 7.99D-16 2.44D-09. InvSVY: IOpt=1 It= 1 EMax= 6.04D-14 Solved reduced A of dimension 516 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 180.20 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 204.654 -7.010 205.258 -13.054 10.409 130.688 326.459 -6.239 360.339 -44.361 33.580 272.630 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2708.600S Thu Jan 4 20:40:59 2018 -18.79269 -18.74093 -14.02793 -10.03965 -9.95423 -9.95026 -9.91912 -9.91846 -9.91015 -9.90976 -9.90920 -9.90837 -9.90785 -9.90765 -9.90704 -9.90673 -9.90500 -9.90491 -9.88770 -0.99940 -0.91902 -0.85708 -0.78236 -0.77504 -0.71784 -0.68712 -0.67827 -0.67645 -0.67262 -0.62624 -0.57968 -0.55411 -0.54999 -0.54079 -0.52851 -0.52355 -0.48398 -0.46963 -0.46011 -0.43274 -0.41922 -0.41554 -0.40910 -0.40011 -0.39738 -0.38929 -0.38318 -0.37615 -0.37366 -0.37140 -0.35606 -0.35215 -0.33899 -0.32749 -0.32292 -0.31953 -0.31321 -0.30626 -0.29928 -0.29691 -0.29024 -0.24276 -0.23748 -0.23091 -0.22941 -0.22600 -0.21645 -0.21319 -0.04760 -0.04388 -0.03984 -0.03454 -0.00058 0.05397 0.07523 0.08540 0.09026 0.09653 0.09854 0.10172 0.10866 0.12318 0.12867 0.13208 0.13470 0.13673 0.14510 0.15050 0.15633 0.15747 0.16201 0.16676 0.17246 0.18151 0.18843 0.19765 0.20111 0.20571 0.20812 0.22508 0.23024 0.23984 0.24684 0.25364 0.25759 0.26205 0.26615 0.27487 0.27806 0.28301 0.28774 0.29087 0.30281 0.31335 0.31944 0.32272 0.32584 0.33227 0.33761 0.34329 0.35063 0.35642 0.36381 0.36824 0.37021 0.37256 0.37938 0.38069 0.38906 0.40064 0.40128 0.40946 0.41547 0.41878 0.42880 0.43337 0.44290 0.44997 0.47002 0.47260 0.47687 0.48682 0.50462 0.50654 0.51108 0.52927 0.54858 0.55376 0.58188 0.59872 0.61189 0.61609 0.62436 0.62823 0.64048 0.64734 0.66821 0.67609 0.69335 0.70432 0.73199 0.74604 0.76743 0.78435 0.79856 0.80688 0.81637 0.83852 0.85716 0.87818 0.88850 0.90733 0.91117 0.91300 0.92995 0.93887 0.94623 0.95852 0.98455 1.01259 1.02320 1.03479 1.04140 1.06529 1.07697 1.08338 1.09289 1.09888 1.12278 1.13485 1.14013 1.16198 1.17784 1.22162 1.24514 1.25986 1.28580 1.33132 1.36108 1.42591 1.46753 1.50354 1.58123 1.69380 1.71867 22.28565 22.37887 22.38621 22.49477 22.53875 22.55173 22.55792 22.56162 22.61856 22.63729 22.64549 22.67722 22.68812 22.71995 22.77594 22.77851 31.50252 41.52213 41.54889 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 O O N 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 -0.303998 -0.296656 -0.400604 -0.354237 0.498024 0.381928 -0.384298 -0.372067 -0.423659 -0.419114 -0.236239 -0.238300 -0.230785 -0.224254 0.294840 -0.243942 -0.247295 -0.254674 -0.662251 0.269072 0.326503 0.251435 0.252480 0.252257 0.257474 0.226787 0.226893 0.227955 0.226013 0.229801 0.229317 0.218186 0.236105 0.213257 0.249497 0.224548 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 O O N C C C C C C C C C C C C C C C C -0.303998 -0.296656 -0.074100 -0.085165 0.498024 0.381928 -0.132863 -0.119586 -0.171402 -0.161640 -0.009452 -0.011407 -0.002830 0.001758 0.294840 -0.014141 -0.017978 0.199617 0.025050 0.00000 1.26747757e-01 2.30270432e-01 -7.68190977e-01 2.04654459e+02 -7.00952361e+00 2.05258353e+02 -1.30539141e+01 1.04085867e+01 1.30687789e+02 -10.2780 -6.0047 0.0006 0.0007 0.0007 5.2053 9.1967 24.3762 40.0919 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 3.7888 24.0268 40.0543 42.8722 64.1252 74.5129 78.2811 88.1588 168.1025 208.8557 217.2562 228.2761 258.9551 298.9499 315.2171 323.3453 401.6182 403.4185 406.3439 452.5834 491.3184 559.1493 575.3889 612.1844 615.4557 618.3789 624.2623 664.4611 698.4689 706.3502 707.9748 741.9449 773.3730 790.7213 811.2823 853.4218 857.2340 863.1428 871.2280 925.7275 935.4135 964.5125 980.8564 986.2094 990.3730 991.4097 998.0803 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