Gaussian 09 GINC-KIMIK2070 CBGUSER 000149241 EM64L-G09RevD.01 30-Jul-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 300.2261999999998 0 1 AuxInfo=1/0/N:15,16,17,18,22,23,20,10,11,13,14,19,21,12,6,7,8,9,5,24,3,4,1,2/E:(1,2)(3,4)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:38OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s6;s7;s3;s8;s9;s10;s11;s13s15;s14s16;s12;s12;s19;s20;s21s22;s1s2s21;s3;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-7597.inp" -scrdir="/scratch/" chk=000149241.chk nprocshared=4 mem=3GB #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 000149241 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 16 16 14 14 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 38 24 5 12 25 8 9 6 7 8 10 9 11 13 14 15 26 16 27 19 20 17 28 18 29 17 30 18 31 32 33 21 34 22 35 23 24 23 36 37 1.3613 0.9812 1.2353 1.4215 1.38 1.0136 1.3471 1.3471 1.3986 1.3985 1.405 1.4058 1.4052 1.4058 1.3924 1.3924 1.3916 1.0867 1.3917 1.0871 1.4105 1.4106 1.3971 1.0886 1.3971 1.0886 1.389 1.0856 1.3889 1.0856 1.086 1.086 1.3948 1.0888 1.3949 1.0874 1.395 1.4545 1.3946 1.0862 1.0863 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 24 5 5 12 8 3 3 6 5 5 8 5 5 9 4 4 6 4 4 7 6 6 15 7 7 16 3 3 19 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 12 12 21 12 12 22 19 19 23 20 20 23 21 21 22 1 1 2 1 3 3 3 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 38 12 25 25 9 6 7 7 8 10 10 9 11 11 6 13 13 7 14 14 15 26 26 16 27 27 19 20 20 17 28 28 18 29 29 17 30 30 18 31 31 15 32 32 16 33 33 21 34 34 22 35 35 23 24 24 23 36 36 22 37 37 2 21 21 111.8355 128.0491 114.4921 117.4524 120.0863 119.7199 119.7014 120.5787 117.773 121.7792 120.4478 117.7693 121.7886 120.4421 121.8977 120.0565 118.0458 121.895 120.0567 118.0482 120.3804 122.1986 117.4184 120.3825 121.9468 117.6704 121.0981 121.0577 117.8442 121.6588 119.7809 118.5603 121.6543 119.7742 118.5715 119.5073 120.247 120.2456 119.507 120.2416 120.2514 119.9599 119.9403 120.0998 119.9658 119.9302 120.1039 121.0745 118.7827 120.1428 121.0732 121.1364 117.7901 120.0007 120.0276 119.9717 120.0044 119.9748 120.0207 120.003 122.4335 117.5635 122.112 112.471 125.417 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D97 D98 38 38 12 12 25 25 5 5 25 25 9 9 8 8 3 3 7 7 3 3 6 6 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 4 4 6 6 4 4 7 7 6 6 26 26 7 7 27 27 3 3 20 20 3 3 19 19 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 34 34 12 12 35 35 19 19 24 24 19 19 23 23 20 20 36 36 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 22 24 24 5 5 5 5 12 12 12 12 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 23 2 21 6 7 6 7 19 20 19 20 6 13 7 14 8 10 8 10 9 11 9 11 4 13 4 13 15 26 15 26 4 14 4 14 16 27 16 27 17 28 17 28 18 29 18 29 17 30 17 30 18 31 18 31 21 34 21 34 22 35 22 35 15 32 15 32 16 33 16 33 13 32 13 32 14 33 14 33 23 24 23 24 23 36 23 36 22 37 22 37 1 2 1 2 21 37 21 37 -0.0178 -179.9688 -83.0417 96.9482 96.0062 -84.0039 172.8884 -7.0344 -6.1352 173.9419 0.0001 -179.9994 0.0022 -179.9968 179.9967 -0.0036 0.0069 -179.9934 -179.9946 0.0005 -0.0048 179.9903 -0.0046 179.9949 179.9957 -0.0047 179.9958 -0.5962 -0.0045 179.4035 0.0002 179.9992 -179.995 0.004 179.9956 0.1851 -0.0094 -179.8199 -179.9885 0.0046 0.0119 -179.995 -179.9971 -0.0055 0.0039 179.9955 0.0068 179.8721 -179.4288 0.4364 0.0069 -179.954 179.8253 -0.1356 -179.9189 0.0292 0.0064 179.9544 179.9238 -0.289 -0.0015 179.7857 -0.0098 -179.9739 179.997 0.0329 -0.0064 179.9809 -179.9982 -0.0109 0.0002 179.9642 -179.8651 0.099 0.0009 -179.9863 179.9618 -0.0255 -0.0033 179.9559 -179.9507 0.0085 -0.0063 179.9534 -179.8005 0.1592 -0.0047 -179.9956 -179.9639 0.0452 179.9818 0.0327 -0.0589 179.992 0.0094 -179.9992 -179.9502 0.0411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 214 228 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12704 LenP2D= 40593. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.57D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 Using GEDIIS/GDIIS optimizer. local minimum Step number 13 out of a maximum of 214 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00383 0.00851 0.01365 0.01810 0.01915 0.01953 0.01969 0.02016 0.02017 0.02047 0.02066 0.02071 0.02085 0.02101 0.02114 0.02126 0.02133 0.02135 0.02155 0.02155 0.02156 0.02157 0.02159 0.02163 0.02184 0.02189 0.02200 0.02203 0.02204 0.02215 0.02220 0.02274 0.02338 0.03481 0.05936 0.12074 0.15505 0.15884 0.15973 0.15995 0.15997 0.15998 0.15999 0.16002 0.16003 0.16021 0.16028 0.16123 0.16646 0.21838 0.21982 0.21984 0.22259 0.22571 0.22893 0.23242 0.23519 0.23846 0.24455 0.24603 0.24791 0.24956 0.24998 0.25092 0.25444 0.28138 0.33997 0.34962 0.34975 0.34982 0.35152 0.35194 0.35262 0.35274 0.35279 0.35294 0.35325 0.35367 0.35932 0.37437 0.38732 0.40358 0.41183 0.41645 0.41821 0.41896 0.42128 0.42805 0.44630 0.44784 0.45002 0.45390 0.45603 0.45622 0.45849 0.46425 0.46475 0.46812 0.46968 0.47080 0.47425 0.49557 0.50610 0.51456 0.52806 0.54610 0.54975 0.88462 RFO step: Lambda=-3.00798281D-07. 1 2 3 0.00111318 0.00000119 0.00000000 0.00000046 0.00000028 0.00000028 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 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 D97 D98 2.65263 1.87968 2.37359 2.67602 2.67559 1.93143 2.59088 2.58973 2.70797 2.70995 2.76217 2.71955 2.75819 2.71952 2.72156 2.71995 2.63119 2.06579 2.63316 2.07121 2.67897 2.69205 2.62796 2.06777 2.62917 2.06778 2.71568 2.07002 2.71438 2.07002 2.07017 2.07004 2.67323 2.07230 2.66482 2.06686 2.68051 2.81122 2.66664 2.06964 2.06431 1.89536 2.24114 2.01696 2.00716 2.05406 2.13416 2.07000 2.07708 2.05599 2.15937 2.06665 2.06380 2.15149 2.06776 2.15980 2.04753 2.07530 2.15341 2.05383 2.07581 2.10991 2.08503 2.08816 2.11070 2.09253 2.07936 2.06767 2.13862 2.07617 2.11072 2.03946 2.13285 2.11055 2.04062 2.13200 2.10542 2.09100 2.08672 2.10281 2.09348 2.08677 2.09602 2.09928 2.08770 2.09751 2.09905 2.08648 2.10187 2.11443 2.06687 2.09551 2.09325 2.09436 2.10501 2.04898 2.12920 2.11523 2.07721 2.09069 2.07249 2.08952 2.12116 2.11861 1.96802 2.19656 -0.00030 -3.14104 -0.93559 2.27384 2.42037 -0.65338 2.99094 -0.19188 -0.36402 2.73634 -0.01599 -3.12142 -0.04099 3.11824 -3.12123 -0.03264 -0.04774 3.04085 3.07273 -0.08694 -0.00328 3.12024 0.06064 -3.11766 -3.03083 0.07405 3.13980 -0.01562 -0.05509 3.07267 0.05102 -3.10842 -3.07338 0.05036 3.11388 -0.06523 -0.04582 3.05825 3.06620 -0.05657 -0.04105 3.11937 3.10555 -0.03096 -0.01922 3.12746 0.00159 3.13301 -3.12615 0.00527 0.00926 3.13395 -3.09509 0.02960 3.10367 -0.04327 0.00181 3.13805 -3.11148 0.01787 -0.01131 3.11803 -0.01289 -3.13377 3.10885 -0.01203 -0.01793 -3.14129 3.11831 -0.00505 0.03360 -3.12857 -3.09784 0.02318 0.02348 -3.13621 -3.10127 0.02222 0.00895 -3.13590 -3.12744 0.01089 0.01030 3.14057 -3.11905 0.01123 -0.01005 3.13731 3.13496 -0.00086 -3.13082 0.01168 0.00746 -3.13323 0.00043 3.13615 -3.12976 0.00596 0.00017 -0.00002 -0.00010 -0.00003 -0.00010 0.00003 0.00000 -0.00001 0.00004 -0.00002 -0.00008 0.00001 -0.00013 0.00003 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00004 -0.00007 0.00002 -0.00001 0.00000 -0.00004 0.00014 -0.00010 -0.00004 0.00001 0.00010 -0.00009 -0.00001 -0.00002 0.00003 -0.00001 0.00003 -0.00006 0.00003 0.00000 -0.00004 0.00003 -0.00001 0.00000 0.00001 0.00000 0.00004 -0.00004 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00002 -0.00001 -0.00002 0.00002 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00003 0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00027 0.00002 -0.00007 -0.00009 -0.00004 0.00002 0.00001 -0.00001 -0.00003 0.00003 -0.00015 0.00003 -0.00019 0.00009 0.00003 0.00003 -0.00004 0.00000 -0.00006 -0.00002 -0.00004 0.00002 -0.00003 -0.00001 -0.00005 0.00000 0.00002 0.00000 0.00004 0.00000 -0.00001 -0.00001 0.00004 -0.00001 -0.00003 -0.00002 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 0.00004 0.00035 -0.00024 -0.00004 -0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00005 -0.00003 0.00003 -0.00001 -0.00002 0.00004 -0.00008 0.00005 -0.00001 -0.00003 0.00005 0.00000 0.00007 -0.00007 -0.00001 -0.00003 0.00004 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0.00007 -0.00001 0.00004 0.00003 -0.00007 0.00012 -0.00026 0.00013 -0.00011 -0.00001 0.00055 -0.00001 -0.00020 -0.00076 -0.00076 -0.00095 -0.00005 -0.00023 -0.00059 0.00006 0.00011 0.00042 -0.00032 -0.00016 0.00023 0.00039 -0.00010 0.00008 -0.00066 -0.00048 0.00042 -0.00024 0.00027 -0.00040 -0.00004 0.00004 0.00012 0.00020 0.00051 0.00020 0.00035 0.00003 -0.00027 -0.00022 -0.00009 -0.00005 -0.00021 -0.00054 0.00041 0.00008 -0.00017 -0.00029 0.00012 0.00001 0.00017 0.00004 0.00008 -0.00004 0.00000 0.00001 -0.00004 -0.00002 -0.00022 -0.00007 -0.00004 0.00012 0.00012 0.00009 -0.00006 -0.00009 -0.00013 -0.00041 0.00021 -0.00007 -0.00022 -0.00027 -0.00009 -0.00015 -0.00016 0.00012 -0.00004 0.00024 0.00015 0.00021 0.00014 0.00019 0.00023 0.00008 0.00008 -0.00007 -0.00002 0.00004 0.00000 0.00006 -0.00031 -0.00015 -0.00015 0.00000 -0.00017 -0.00007 -0.00033 -0.00023 0.00021 0.00005 0.00015 -0.00001 0.00059 -0.00002 -0.00016 -0.00013 -0.00026 0.00008 0.00004 0.00000 0.00007 -0.00004 -0.00026 0.00007 -0.00042 0.00014 0.00006 0.00007 -0.00001 -0.00003 -0.00008 -0.00001 -0.00007 0.00005 -0.00006 -0.00001 -0.00006 -0.00001 0.00005 0.00000 0.00013 0.00000 -0.00002 -0.00001 0.00006 0.00000 -0.00006 0.00003 -0.00009 -0.00021 0.00006 -0.00003 0.00000 -0.00035 0.00065 -0.00050 0.00005 -0.00003 0.00042 -0.00036 -0.00005 -0.00007 0.00015 -0.00008 0.00012 -0.00023 0.00011 0.00005 -0.00022 0.00015 -0.00004 -0.00002 0.00006 -0.00002 0.00025 -0.00023 -0.00013 -0.00008 0.00021 0.00021 -0.00022 0.00000 -0.00003 -0.00017 0.00020 -0.00007 -0.00008 0.00015 0.00009 0.00003 -0.00011 0.00003 0.00016 -0.00019 -0.00010 0.00022 -0.00012 -0.00002 0.00020 -0.00018 -0.00001 -0.00003 0.00004 0.00005 -0.00010 0.00005 -0.00003 0.00004 0.00000 -0.00010 0.00011 -0.00001 0.00009 0.00002 -0.00011 -0.00007 -0.00016 0.00024 0.00006 -0.00027 0.00092 0.00071 -0.00025 -0.00046 -0.00136 -0.00150 -0.00025 -0.00039 -0.00057 -0.00017 0.00009 0.00021 0.00012 0.00013 0.00032 0.00033 -0.00053 -0.00042 -0.00075 -0.00064 0.00036 -0.00005 0.00035 -0.00006 0.00000 0.00009 0.00001 0.00009 0.00057 0.00044 0.00046 0.00034 -0.00042 -0.00056 -0.00031 -0.00044 -0.00031 -0.00047 0.00008 -0.00009 -0.00019 -0.00025 -0.00007 -0.00012 0.00004 -0.00005 -0.00005 -0.00014 0.00001 -0.00004 0.00015 0.00010 -0.00007 -0.00002 0.00007 0.00012 -0.00008 -0.00009 -0.00022 -0.00023 -0.00004 -0.00023 0.00014 -0.00006 -0.00022 -0.00021 -0.00017 -0.00015 -0.00003 0.00017 0.00007 0.00026 0.00026 0.00024 0.00030 0.00029 0.00016 0.00004 0.00012 -0.00001 0.00014 0.00008 0.00015 0.00009 -0.00024 -0.00019 -0.00011 -0.00006 -0.00005 -0.00040 -0.00018 -0.00053 0.00009 0.00004 0.00015 0.00010 2.65322 1.87966 2.37343 2.67589 2.67534 1.93151 2.59092 2.58973 2.70804 2.70991 2.76191 2.71962 2.75776 2.71966 2.72162 2.72003 2.63118 2.06576 2.63308 2.07120 2.67890 2.69210 2.62790 2.06777 2.62911 2.06777 2.71573 2.07001 2.71452 2.07002 2.07015 2.07003 2.67329 2.07230 2.66477 2.06689 2.68043 2.81101 2.66670 2.06961 2.06432 1.89502 2.24179 2.01646 2.00721 2.05403 2.13459 2.06964 2.07702 2.05592 2.15952 2.06657 2.06393 2.15126 2.06787 2.15986 2.04731 2.07546 2.15337 2.05381 2.07587 2.10989 2.08529 2.08793 2.11057 2.09245 2.07956 2.06789 2.13840 2.07617 2.11069 2.03929 2.13305 2.11048 2.04054 2.13215 2.10550 2.09103 2.08661 2.10284 2.09364 2.08658 2.09592 2.09951 2.08758 2.09750 2.09925 2.08629 2.10186 2.11440 2.06691 2.09556 2.09315 2.09441 2.10497 2.04901 2.12919 2.11513 2.07732 2.09067 2.07258 2.08954 2.12105 2.11853 1.96786 2.19680 -0.00024 -3.14131 -0.93467 2.27456 2.42013 -0.65383 2.98959 -0.19338 -0.36427 2.73595 -0.01656 -3.12159 -0.04090 3.11845 -3.12111 -0.03251 -0.04742 3.04118 3.07220 -0.08735 -0.00403 3.11960 0.06101 -3.11771 -3.03048 0.07399 3.13981 -0.01553 -0.05508 3.07277 0.05159 -3.10798 -3.07292 0.05070 3.11346 -0.06578 -0.04613 3.05781 3.06589 -0.05704 -0.04097 3.11928 3.10535 -0.03120 -0.01929 3.12734 0.00163 3.13295 -3.12620 0.00512 0.00927 3.13392 -3.09494 0.02970 3.10360 -0.04329 0.00188 3.13817 -3.11156 0.01778 -0.01153 3.11781 -0.01292 -3.13400 3.10899 -0.01209 -0.01815 -3.14150 3.11814 -0.00521 0.03357 -3.12840 -3.09778 0.02344 0.02374 -3.13596 -3.10097 0.02251 0.00911 -3.13587 -3.12732 0.01088 0.01043 3.14066 -3.11890 0.01132 -0.01029 3.13712 3.13485 -0.00093 -3.13087 0.01128 0.00728 -3.13375 0.00053 3.13619 -3.12961 0.00605 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000171 0.000028 0.005996 0.001113 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.346279e-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 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 19 19 20 20 21 21 22 22 23 24 38 24 5 12 25 8 9 6 7 8 10 9 11 13 14 15 26 16 27 19 20 17 28 18 29 17 30 18 31 32 33 21 34 22 35 23 24 23 36 37 1.4037 0.9947 1.256 1.4161 1.4159 1.0221 1.371 1.3704 1.433 1.434 1.4617 1.4391 1.4596 1.4391 1.4402 1.4393 1.3924 1.0932 1.3934 1.096 1.4176 1.4246 1.3907 1.0942 1.3913 1.0942 1.4371 1.0954 1.4364 1.0954 1.0955 1.0954 1.4146 1.0966 1.4102 1.0937 1.4185 1.4876 1.4111 1.0952 1.0924 -DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 24 5 5 12 8 3 3 6 5 5 8 5 5 9 4 4 6 4 4 7 6 6 15 7 7 16 3 3 19 8 8 17 9 9 18 10 10 17 11 11 18 13 13 15 14 14 16 12 12 21 12 12 22 19 19 23 20 20 23 21 21 22 1 1 2 1 3 3 3 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 38 12 25 25 9 6 7 7 8 10 10 9 11 11 6 13 13 7 14 14 15 26 26 16 27 27 19 20 20 17 28 28 18 29 29 17 30 30 18 31 31 15 32 32 16 33 33 21 34 34 22 35 35 23 24 24 23 36 36 22 37 37 2 21 21 108.5962 128.4078 115.5633 115.0016 117.6888 122.2784 118.602 119.0076 117.7994 123.7228 118.4105 118.2471 123.2713 118.4737 123.7475 117.3147 118.9062 123.3814 117.6759 118.9352 120.8888 119.4636 119.6429 120.9345 119.8929 119.1383 118.469 122.534 118.9557 120.9354 116.8524 122.203 120.9256 116.9189 122.1548 120.6316 119.8054 119.5605 120.4821 119.9476 119.5633 120.0932 120.2801 119.6162 120.1787 120.2666 119.5465 120.4284 121.148 118.423 120.064 119.9345 119.9978 120.608 117.3978 121.994 121.1939 119.0155 119.7875 118.745 119.7205 121.5337 121.3872 112.7592 125.8536 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D96 D97 38 38 12 12 25 25 5 5 25 25 9 9 8 8 3 3 7 7 3 3 6 6 5 5 10 10 5 5 8 8 5 5 11 11 5 5 9 9 4 4 6 6 4 4 7 7 6 6 26 26 7 7 27 27 3 3 20 20 3 3 19 19 8 8 28 28 9 9 29 29 10 10 30 30 11 11 31 31 12 12 34 34 12 12 35 35 19 19 24 24 19 19 23 23 20 20 36 1 1 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 22 22 22 24 24 5 5 5 5 12 12 12 12 8 8 9 9 6 6 6 6 7 7 7 7 8 8 8 8 10 10 10 10 9 9 9 9 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 20 20 20 20 17 17 17 17 18 18 18 18 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 23 23 23 23 24 24 24 24 23 23 23 2 21 6 7 6 7 19 20 19 20 6 13 7 14 8 10 8 10 9 11 9 11 4 13 4 13 15 26 15 26 4 14 4 14 16 27 16 27 17 28 17 28 18 29 18 29 17 30 17 30 18 31 18 31 21 34 21 34 22 35 22 35 15 32 15 32 16 33 16 33 13 32 13 32 14 33 14 33 23 24 23 24 23 36 23 36 22 37 22 37 1 2 1 2 21 37 21 -0.0172 -179.9682 -53.6055 130.2816 138.6772 -37.4357 171.3684 -10.9942 -20.8567 156.7808 -0.9164 -178.8443 -2.3486 178.662 -178.8333 -1.8699 -2.7355 174.2278 176.0544 -4.9812 -0.1881 178.7763 3.4746 -178.6285 -173.654 4.2429 179.8975 -0.8949 -3.1565 176.0511 2.9231 -178.0995 -176.0919 2.8855 178.4124 -3.7373 -2.6254 175.2249 175.6801 -3.2411 -2.3518 178.727 177.9347 -1.7739 -1.1011 179.1903 0.0911 179.5081 -179.1152 0.3018 0.5307 179.5623 -177.3356 1.6961 177.8274 -2.479 0.1037 179.7973 -178.2747 1.0238 -0.6483 178.6502 -0.7385 -179.5517 178.1242 -0.6891 -1.0272 -179.9826 178.6659 -0.2895 1.9251 -179.2537 -177.4933 1.3279 1.3455 -179.6915 -177.6898 1.2731 0.5129 -179.6741 -179.189 0.624 0.5899 179.9415 -178.7082 0.6434 -0.5756 179.7548 179.6201 -0.0494 -179.3826 0.6691 0.4277 -179.5207 0.0247 179.688 -179.322 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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5.780591 4.592500 6.348443 3.441772 1.093733 3.917459 2.174179 3.444582 5.404106 3.704715 2.812899 4.454568 5.504836 6.587693 4.387448 6.513041 5.507394 7.388067 4.365148 0.000000 4.846036 5.845179 4.650844 7.082785 5.143498 5.151803 6.193238 6.196515 7.079232 4.716577 6.725558 3.442138 6.679233 8.280541 5.360556 7.947284 6.316096 8.664208 3.912595 2.164780 3.430727 1.095206 2.174000 4.710299 5.456727 4.267466 6.357667 7.590266 9.021979 5.452223 8.512359 7.007602 9.668543 5.008858 2.488265 0.000000 2.426167 4.021114 5.361772 8.854522 6.368562 6.660867 7.470286 7.961490 8.640227 6.090072 7.709069 3.947140 8.572823 9.822363 6.890902 8.988564 8.109033 9.980558 3.446220 3.453642 2.177558 2.190201 1.092387 2.765997 5.837821 5.256970 7.030000 9.584423 10.705113 6.790022 9.356910 8.830346 10.983835 4.332640 4.354124 2.526604 0.000000 0.994684 2.378615 6.865808 11.024284 8.200290 8.765653 9.213467 10.206967 10.583039 8.210788 9.124514 5.693832 10.969109 11.669589 9.150974 10.350635 10.507940 11.572373 4.431368 5.996724 3.260477 5.184087 3.774338 1.962224 6.868070 7.180149 8.204358 12.038491 12.668523 8.976873 10.480443 11.280681 12.522544 4.561735 7.073532 5.837921 3.390364 0.000000 0.3884016 0.1378813 0.1088629 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= 259 260 260 260 260 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 14878 NPrTT= 77574 LenC2= 12576 LenP2D= 40144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.70D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 260 260 260 260 260 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1028.77761121556 -1028.89987968928 -0.122268473719 -1028.97488649961 -0.075006810333 -1028.32309400488 0.651792494730 -1029.08812620782 -0.765032202945 -1029.14094205503 -0.052815847207 -1029.14476270030 -0.003820645269 -1029.14492162117 -0.000158920875 -1029.14498590217 -0.000064280998 -1029.14500333190 -0.000017429729 -1029.14488774768 0.000115584222 -1029.14489949814 -0.000011750465 -1029.14489655004 0.000002948106 -1029.14489976751 -0.000003217467 -1029.14489990387 -0.000000136366 -1029.14489990723 -0.000000003359 -1029.14489990756 -0.000000000331 -1029.14489990768 -0.000000000120 -1029.14489990772 -0.000000000040 -1029.14489991 19 1.025804315253e+03 -6.096338204722e+03 2.191987693739e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. 9.10537958e-02 -6.08350961e-02 1.62748618e-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 37 38 8 8 7 7 6 6 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 -0.016290953 0.000757764 0.026275560 -0.007277949 -0.000547248 -0.034708285 0.004104439 -0.002129908 -0.020298372 0.032376437 0.002913278 0.010118042 -0.018566074 -0.001522119 0.002786399 -0.028142645 -0.005798153 -0.007243794 -0.028181717 0.000701509 -0.009373717 0.012773583 -0.011494173 0.003415810 0.010884818 0.014017352 0.002658387 -0.012726101 0.026419492 -0.003930939 -0.007873509 -0.027963171 -0.003292363 -0.005166886 0.001909938 0.010498485 0.020290027 0.039082192 0.006852703 0.027024751 -0.034453481 0.007291527 -0.028501559 -0.005262408 -0.008780329 -0.029307208 -0.000515680 -0.008936607 0.032111572 -0.004094656 0.009731961 0.030844415 0.010186727 0.009526356 0.009196243 -0.000882463 -0.014854260 0.010550654 0.000410481 0.010954033 0.004445893 -0.000503066 0.005915821 0.001974045 0.000290533 -0.000482901 -0.006011465 0.000653574 0.023703785 0.008579205 -0.000294142 -0.001179926 -0.004284960 -0.001371960 -0.007404077 -0.004522723 -0.006340019 -0.000843425 -0.005509719 0.005024382 -0.000638642 0.004132416 -0.004070112 0.001102642 0.003322369 0.004742651 0.001032057 -0.004258628 0.004896767 -0.001179996 -0.003243471 -0.005618422 -0.001004926 0.003735549 0.005077963 0.001250711 0.004592169 -0.004288443 0.001293713 -0.004327407 0.000150729 -0.005385850 0.006987484 -0.000126010 -0.001032119 0.001138365 0.000037091 0.005719459 -0.007046342 0.000023316 -0.002898410 -0.007825116 -0.000020106 -0.006658513 0.039082192 0.012745737 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1029.17424821193 -1029.17429429877 -0.000046086833 -1029.17429339745 0.000000901316 -1029.17429451805 -0.000001120602 -1029.17429463763 -0.000000119580 -1029.17429466940 -0.000000031763 -1029.17429467123 -0.000000001829 -1029.17429467150 -0.000000000274 -1029.17429467151 -0.000000000010 -1029.17429467153 -0.000000000022 -1029.17429467 10 1.024094882016e+03 -6.029854817196e+03 2.159659925839e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 237314 IEndB= 237314 NGot= 402653184 MDV= 402504603 LenX= 402504603 LenY= 402432338 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. Fock matrices will be formed incrementally for 20 cycles. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V V V V V V V V -18.814516 -18.768928 -14.046163 -13.994327 -10.042335 -9.972980 -9.971518 -9.948071 -9.947632 -9.937599 -9.932312 -9.931032 -9.923656 -9.922816 -9.922499 -9.921460 -9.919650 -9.917877 -9.917839 -9.916471 -9.916124 -9.915094 -9.911196 -9.909491 -1.019607 -0.938252 -0.893461 -0.865921 -0.795372 -0.784925 -0.768076 -0.734428 -0.709881 -0.694643 -0.686858 -0.683150 -0.660500 -0.616264 -0.607545 -0.582889 -0.574404 -0.560119 -0.542271 -0.531167 -0.511472 -0.507721 -0.487166 -0.478409 -0.455213 -0.437235 -0.431000 -0.425286 -0.423535 -0.415830 -0.413309 -0.404271 -0.400160 -0.395688 -0.391266 -0.388463 -0.381654 -0.378507 -0.354499 -0.349905 -0.345889 -0.340158 -0.332335 -0.323749 -0.320617 -0.317422 -0.314536 -0.305304 -0.290622 -0.280091 -0.271369 -0.246203 -0.239219 -0.238669 -0.233158 -0.209583 -0.207466 -0.184430 -0.109560 -0.093789 -0.056622 -0.046201 -0.040951 -0.012593 -0.002255 0.009596 0.035178 0.045012 0.084856 0.089033 0.097138 0.098722 0.102998 0.120963 0.123537 0.128337 0.130597 0.133640 0.137654 0.140650 0.147165 0.148723 0.154452 0.159821 0.161235 0.172112 0.190609 0.194804 0.203017 0.204510 0.211219 0.216122 0.220573 0.229819 0.233166 0.239992 0.246362 0.248939 0.254426 0.260638 0.264118 0.271052 0.273760 0.275803 0.282241 0.290078 0.299329 0.302113 0.309170 0.314159 0.321745 0.326181 0.331714 0.335653 0.339122 0.347494 0.351144 0.351766 0.360301 0.361405 0.366159 0.367439 0.370135 0.375730 0.376882 0.379828 0.384828 0.385647 0.390489 0.400057 0.403227 0.407848 0.413146 0.418717 0.422000 0.427703 0.436368 0.438058 0.446600 0.447046 0.458872 0.462042 0.467961 0.479738 0.491666 0.501771 0.513536 0.518756 0.533266 0.537980 0.552884 0.553558 0.566498 0.586896 0.590574 0.599447 0.605681 0.615437 0.619675 0.622940 0.626478 0.636215 0.648856 0.650773 0.660358 0.661938 0.663345 0.682001 0.688016 0.704153 0.718519 0.726313 0.758444 0.778495 0.789791 0.794104 0.810385 0.823337 0.830203 0.830839 0.869653 0.892588 0.914592 0.916260 0.927484 0.931377 0.945751 0.960406 0.963443 0.970549 0.978777 1.000237 1.009667 1.017315 1.020126 1.032528 1.048711 1.068907 1.096425 1.106689 1.121973 1.138821 1.146347 1.165757 1.192340 1.202248 1.218901 1.243467 1.248329 1.289812 1.308620 1.325207 1.370252 1.466870 1.467154 1.499584 1.511457 1.549953 1.579127 1.717375 22.248754 22.302567 22.442819 22.470138 22.502684 22.544997 22.559723 22.565388 22.582638 22.596898 22.628779 22.644261 22.673273 22.679612 22.683993 22.706719 22.750820 22.764713 22.768240 22.791751 31.541959 31.579472 41.456926 41.539127 29.116179 29.117216 22.045246 22.045233 15.956723 15.954836 15.956602 15.953368 15.953522 15.954059 15.952480 15.952766 15.953164 15.954875 15.955022 15.954338 15.955755 15.955717 15.954629 15.955334 15.955581 15.954097 15.954013 15.953970 2.505932 2.847458 1.815969 1.826892 1.560560 1.504046 1.630949 1.632745 1.641666 1.623219 1.682497 1.700154 1.703589 1.678335 1.641699 1.558332 1.561441 1.515921 1.528583 1.688154 1.326100 1.581668 1.287737 1.318592 1.346865 1.624746 1.559775 1.314008 1.530825 1.394723 1.980455 1.469912 1.587819 1.263957 1.254460 1.298654 1.461988 1.167375 1.211817 2.084386 1.387542 1.364691 1.055641 1.502691 1.543735 1.432131 1.395774 1.409566 1.164385 2.335768 1.227206 1.259463 1.272693 2.372168 1.204613 1.403846 1.887044 1.499757 1.499901 1.807911 1.478786 1.491824 1.461573 1.625536 1.837355 1.751211 1.584376 1.386636 1.741521 1.360788 1.364037 1.618348 1.372870 1.481305 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-0.02154 -0.00563 0.00171 -0.00225 -0.00034 -0.01085 -0.00399 1 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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 1.13236 0.85938 0.95288 0.89251 0.98920 1.25461 1.20174 0.21610 0.50188 0.43618 1.13254 0.85916 0.97515 0.86001 1.30184 1.02869 1.04342 0.45697 0.35521 0.24259 1.15903 0.83120 0.80715 0.77661 0.94866 1.12005 1.06688 0.11155 0.37551 0.31711 1.15977 0.83022 0.88539 0.78497 1.13356 0.92522 0.85948 0.27171 -0.09198 0.27747 1.17435 0.81382 0.75711 0.36035 0.82605 0.94626 0.79866 -0.01005 -0.09624 0.19302 1.17431 0.81378 0.74962 0.44941 0.90443 0.90987 0.80610 -0.14030 -0.10817 0.20840 1.17430 0.81376 0.74820 0.48400 0.91078 0.91348 0.79680 -0.17138 -0.13208 0.22660 1.17439 0.81378 0.76548 0.41128 0.88802 0.90904 0.77954 0.16006 0.00004 0.20871 1.17438 0.81378 0.76614 0.40320 0.91003 0.89077 0.77819 0.08344 0.06079 0.21254 1.17436 0.81396 0.75240 0.54700 0.93719 0.91092 0.77082 0.18246 0.01150 0.23632 1.17436 0.81402 0.74912 0.55279 0.93967 0.90791 0.77112 0.17787 0.03790 0.25922 1.17440 0.81405 0.76479 0.31712 0.85979 0.81960 0.89124 -0.12405 0.16603 -0.14166 1.17440 0.81399 0.75613 0.54886 0.94189 0.90830 0.75738 0.15667 0.02427 0.22669 1.17440 0.81399 0.75669 0.54594 0.94097 0.91486 0.75093 0.18522 -0.00011 0.22464 1.17441 0.81410 0.75365 0.54857 0.90608 0.93815 0.75971 0.03160 0.10885 0.22916 1.17441 0.81411 0.75427 0.54433 0.90880 0.93984 0.75406 -0.01254 0.14454 0.23872 1.17442 0.81412 0.75538 0.55184 0.90218 0.94265 0.75774 -0.00777 0.11541 0.23171 1.17442 0.81413 0.75558 0.54812 0.91484 0.93531 0.75264 0.02850 0.07201 0.23805 1.17431 0.81397 0.74295 0.60941 0.90590 0.80702 0.91885 0.14195 0.24128 0.23042 1.17435 0.81404 0.75311 0.53034 0.94969 0.79828 0.87364 0.13725 0.21286 0.09482 1.17434 0.81397 0.75609 0.43050 0.88997 0.82129 0.90349 -0.10854 0.16148 -0.13325 1.17441 0.81411 0.75545 0.53099 0.91245 0.77950 0.91447 -0.07231 0.23321 0.16228 1.17437 0.81405 0.75106 0.57340 0.94808 0.77974 0.88592 0.12703 0.20560 0.10326 1.17464 0.81384 0.80663 0.24155 0.86480 0.74230 0.83163 0.12693 0.16634 0.12341 0.49547 0.19335 0.51562 0.21655 0.51656 0.25916 0.51213 0.22150 0.51202 0.22105 0.51563 0.25206 0.51559 0.25389 0.51527 0.25129 0.51516 0.25090 0.50906 0.21844 0.51362 0.21163 0.51500 0.25160 0.51134 0.21260 0.47227 0.14310 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 O O N N C C 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 -0.436839 -0.255572 -0.513752 -0.035799 0.236669 0.232560 0.235532 -0.110329 -0.093252 -0.336926 -0.383990 0.458693 -0.308557 -0.307522 -0.264274 -0.260555 -0.237688 -0.233602 -0.586068 -0.338378 0.290651 -0.204551 -0.362520 0.107933 0.311174 0.267825 0.224277 0.266377 0.266929 0.232311 0.230516 0.233441 0.233946 0.272498 0.274749 0.233399 0.276062 0.384633 0.00000 -4.33615218e-01 -5.86485002e-02 3.28445327e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.1021 -0.1491 0.8348 1.3906 -136.7015 -121.4106 -142.1004 -5.9554 -5.6547 4.2408 -3.2973 11.9935 -8.6963 -5.9554 -5.6547 4.2408 -109.9640 3.8936 15.8637 53.1318 4.4964 29.9377 4.4501 12.5091 -5.1635 12.3154 -7486.2716 -2732.5564 -651.4505 56.3717 -23.9937 197.2680 -181.3026 -48.7585 -235.4292 -1856.0137 -1766.1161 -689.4559 -104.4950 16.6589 46.4927 0 -1029.1742947 4.451E-9 5.323E-5 -2.4514545,8.916908,-6.4654535,-4.4276995,-4.2041497,3.1529682 C01 [X(C20H14N2O2)] -0.4336152 -0.0586485 0.3284453 @ -0.000144404 0.000064052 0.000119985 0.000002478 0.000049475 0.000083405 -0.000053196 0.000068570 0.000193321 0.000005198 0.000004663 -0.000012974 -0.000043510 -0.000017037 -0.000093413 0.000122911 0.000017387 0.000020496 0.000159017 0.000051751 0.000049017 -0.000117945 -0.000002268 0.000016485 -0.000123645 -0.000024159 -0.000034799 -0.000011366 -0.000041831 -0.000018951 -0.000048248 -0.000029178 -0.000007547 0.000045668 -0.000068751 -0.000131288 0.000011844 -0.000001161 -0.000014265 0.000005709 0.000003236 0.000009419 -0.000005550 0.000001648 0.000006757 -0.000034497 0.000014175 -0.000003866 0.000022910 0.000012226 -0.000006302 0.000040453 0.000011705 0.000012212 0.000002067 0.000018083 0.000022492 -0.000028141 -0.000004820 0.000007683 -0.000081799 0.000004993 0.000012534 0.000036318 0.000010335 0.000038779 -0.000015856 -0.000022515 -0.000075094 0.000183346 -0.000123467 -0.000182779 0.000032079 -0.000019382 -0.000028735 0.000009408 0.000039583 0.000004293 0.000002317 0.000002439 0.000007695 -0.000003567 -0.000004185 0.000005408 -0.000001762 -0.000000562 0.000001085 0.000003354 0.000000881 -0.000004038 0.000014480 -0.000002123 0.000007077 -0.000015560 -0.000000929 0.000004233 -0.000010801 -0.000003506 -0.000008097 0.000009821 -0.000005678 -0.000002804 0.000001811 -0.000004159 0.000007202 -0.000008167 -0.000004350 -0.000008714 0.000005103 0.000008599 0.000010603 0.000031723 -0.000003738 -0.000006514 300.2261999999998 AuxInfo=1/0/N:15,16,17,18,22,23,20,10,11,13,14,19,21,12,6,7,8,9,5,24,3,4,1,2/E:(1,2)(3,4)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:38OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s6;s7;s3;s8;s9;s10;s11;s13s15;s14s16;s12;s12;s19;s20;s21s22;s1s2s21;s3;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2024 CBGUSER 000149241 EM64L-G09RevD.01 30-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C20H14N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 300.2261999999998 0 1 AuxInfo=1/0/N:15,16,17,18,22,23,20,10,11,13,14,19,21,12,6,7,8,9,5,24,3,4,1,2/E:(1,2)(3,4)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:38OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s6;s7;s3;s8;s9;s10;s11;s13s15;s14s16;s12;s12;s19;s20;s21s22;s1s2s21;s3;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25743.inp" -scrdir="/scratch/" chk=000149241-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 000149241 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 16 16 14 14 12 12 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 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000233 0.000061 0.041861 0.011602 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.052593e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1816.9257240379 268 632 268 82 82 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 38 38 38 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 0 300.2261999999998 AuxInfo=1/0/N:15,16,17,18,22,23,20,10,11,13,14,19,21,12,6,7,8,9,5,24,3,4,1,2/E:(1,2)(3,4)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:38OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s6;s7;s3;s8;s9;s10;s11;s13s15;s14s16;s12;s12;s19;s20;s21s22;s1s2s21;s3;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.320476 0.000000 6.113746 5.149921 0.000000 10.185302 9.443966 4.310135 0.000000 7.403650 6.555298 1.416088 2.895382 0.000000 7.925847 7.299195 2.495226 2.498565 1.432994 0.000000 8.447854 7.467986 2.450734 2.491886 1.434043 2.470420 0.000000 9.351375 8.747709 3.800370 1.371035 2.478648 1.461676 2.811018 0.000000 9.787034 8.880408 3.774089 1.370425 2.483553 2.819908 1.459569 2.346047 0.000000 7.373564 6.939470 2.988455 3.771863 2.532662 1.439124 3.816048 2.491833 4.251177 0.000000 8.434831 7.288305 2.903680 3.769156 2.528215 3.814542 1.439108 4.245703 2.490823 5.056101 0.000000 4.866207 4.301325 1.415863 5.338498 2.549742 3.236230 3.676411 4.631429 4.945249 3.238579 4.049150 0.000000 10.096084 9.663401 4.992371 2.401256 3.791941 2.499148 4.251193 1.440188 3.651965 2.844087 5.685142 5.629464 0.000000 10.902801 9.900940 4.945850 2.404599 3.794556 4.258884 2.496971 3.654297 1.439338 5.688219 2.842767 6.146709 4.804880 0.000000 8.309319 8.059522 4.379553 4.218608 3.794214 2.463157 4.930192 2.851634 5.045168 1.392366 6.267736 4.543043 2.450148 6.439150 0.000000 9.690048 8.492219 4.294961 4.221516 3.793034 4.933599 2.464603 5.045729 2.853174 6.269756 1.393410 5.426449 6.441515 2.451154 7.389338 0.000000 9.644120 9.371565 5.223891 3.681920 4.295189 2.863389 5.110681 2.463176 4.806619 2.458230 6.537774 5.598206 1.390657 6.069091 1.437078 7.467309 0.000000 10.865822 9.736967 5.153252 3.685301 4.294875 5.115517 2.861855 4.808015 2.462868 6.538722 2.456702 6.347091 6.070332 1.391298 7.464499 1.436390 7.266070 0.000000 3.700708 2.884135 2.434745 6.654843 3.787868 4.518250 4.820791 5.951039 6.177608 4.331085 4.928383 1.417648 6.917009 7.306349 5.577305 6.266540 6.767741 7.347863 0.000000 5.054631 5.123358 2.490693 5.407929 3.071085 3.353895 4.190619 4.595905 5.233683 3.207478 4.747887 1.424570 5.396619 6.474190 4.281278 6.056925 5.270853 6.822303 2.448383 0.000000 2.408142 2.445319 3.736535 7.783562 4.999030 5.567669 6.067959 6.990564 7.386871 5.171298 6.175280 2.458084 7.826264 8.533442 6.259218 7.488817 7.521533 8.582104 1.414610 2.823902 0.000000 4.194591 4.878624 3.767366 6.748790 4.477323 4.669335 5.579552 5.878998 6.618051 4.268563 6.031800 2.455754 6.520329 7.834053 5.133031 7.315075 6.206417 8.138098 2.817453 1.410164 2.434858 0.000000 2.783737 3.712527 4.269730 7.835915 5.290706 5.641311 6.399757 6.970833 7.588935 5.154362 6.662941 2.854841 7.662596 8.778517 6.072400 7.965861 7.281854 8.946555 2.460998 2.457870 1.418467 1.411123 0.000000 1.403711 1.256050 4.912469 9.113029 6.263729 6.893982 7.272441 8.340221 8.646342 6.453566 7.224222 3.795251 9.182986 9.739038 7.514556 8.486339 8.832191 9.674852 2.480109 4.310601 1.487634 3.816975 2.541881 0.000000 6.221185 4.912333 1.022072 4.810720 2.073407 3.297380 2.657409 4.492727 4.061582 3.851534 2.674721 2.067008 5.750259 5.044383 5.231925 4.000538 6.053156 5.023713 2.573364 3.343364 3.970103 4.500505 4.768138 4.914816 0.000000 6.369709 5.930855 2.679787 4.674650 2.782811 2.194021 4.199648 3.484430 4.929935 1.093170 5.238088 2.602508 3.936859 6.352982 2.153911 6.555149 3.447425 7.036260 3.464147 2.744758 4.235413 3.661336 4.326822 5.448779 3.494615 0.000000 7.560590 6.353442 2.591430 4.676677 2.784083 4.203491 2.201030 4.930205 3.488228 5.246902 1.096037 3.544744 6.357042 3.937594 6.563513 2.151781 7.044608 3.445170 4.187824 4.402845 5.401488 5.568726 6.009423 6.341496 2.144832 5.202326 0.000000 11.157967 10.719333 5.931315 2.575704 4.642931 3.473154 4.841922 2.166814 3.942656 3.937748 6.232250 6.635007 1.094219 4.843226 3.458902 6.794477 2.180164 6.198056 7.949361 6.374335 8.874147 7.496009 8.683002 10.244323 6.641445 5.030472 7.020144 0.000000 11.881497 10.926148 5.894995 2.582453 4.647578 4.852906 3.471338 3.949219 2.166810 6.237604 3.936497 7.075447 4.846202 1.094220 6.793837 3.459319 6.198530 2.180248 8.284711 7.303704 9.495175 8.654257 9.672029 10.736352 6.055745 7.018966 5.031234 4.636536 0.000000 8.165076 8.066662 5.042705 5.312228 4.685901 3.454776 5.915227 3.946567 6.119988 2.157503 7.201720 4.983437 3.435215 7.522215 1.095405 8.378384 2.195069 8.520308 5.828639 4.672246 6.329047 5.276783 6.086013 7.486827 5.877004 2.477521 7.398915 4.360907 7.885714 0.000000 9.884239 8.610215 4.950044 5.315816 4.684211 5.918477 3.456939 6.121413 3.948223 7.204267 2.159967 5.982712 7.526489 3.436094 8.380067 1.095410 8.525421 2.194483 6.647130 6.679351 7.819404 7.847768 8.373388 8.689578 4.504904 7.389992 2.474104 7.888626 4.360931 9.339886 0.000000 10.419765 10.253972 6.295808 4.560113 5.390609 3.958687 6.178065 3.458149 5.774330 3.442231 7.610903 6.598935 2.161098 6.963089 2.195743 8.499035 1.095487 8.214985 7.726492 6.188773 8.394890 7.002992 8.076128 9.682312 7.127780 4.340356 8.137028 2.526269 6.974722 2.518961 9.567884 0.000000 11.836675 10.671160 6.221530 4.564504 5.390187 6.183293 3.957122 5.776946 3.457619 7.611439 3.440850 7.403674 6.965539 2.161475 8.495846 2.194308 8.215370 1.095418 8.366058 7.871901 9.590321 9.164385 9.963509 10.646757 6.036713 8.127714 4.336884 6.976021 2.525851 9.561848 2.517120 9.123154 0.000000 4.027512 2.532120 2.677757 6.966150 4.083758 4.942622 4.979930 6.355785 6.378954 4.841919 4.920603 2.195573 7.387760 7.421584 6.119444 6.200086 7.295079 7.350616 1.096615 3.453622 2.163432 3.913660 3.441563 2.645272 2.403300 3.982422 4.105755 8.405265 8.430515 6.386472 6.490238 8.272620 8.331424 0.000000 6.120553 6.196717 2.742912 4.633660 2.782503 2.824478 3.796204 3.842482 4.603403 2.885861 4.557335 2.186474 4.594516 5.851864 3.835041 5.780591 4.592500 6.348443 3.441773 1.093733 3.917459 2.174179 3.444582 5.404106 3.704716 2.812899 4.454567 5.504837 6.587693 4.387447 6.513042 5.507394 7.388067 4.365149 0.000000 4.846036 5.845180 4.650844 7.082785 5.143498 5.151803 6.193238 6.196515 7.079232 4.716577 6.725559 3.442137 6.679233 8.280541 5.360555 7.947283 6.316096 8.664209 3.912596 2.164780 3.430728 1.095207 2.174000 4.710300 5.456727 4.267466 6.357668 7.590266 9.021979 5.452222 8.512359 7.007602 9.668543 5.008858 2.488265 0.000000 2.426167 4.021113 5.361771 8.854522 6.368561 6.660866 7.470286 7.961490 8.640227 6.090072 7.709068 3.947139 8.572822 9.822362 6.890901 8.988563 8.109033 9.980557 3.446219 3.453641 2.177558 2.190200 1.092387 2.765996 5.837820 5.256970 7.030000 9.584423 10.705113 6.790022 9.356910 8.830346 10.983835 4.332639 4.354123 2.526604 0.000000 0.994684 2.378615 6.865808 11.024284 8.200290 8.765653 9.213466 10.206967 10.583039 8.210788 9.124514 5.693832 10.969109 11.669589 9.150974 10.350635 10.507941 11.572373 4.431368 5.996723 3.260477 5.184087 3.774339 1.962224 6.868070 7.180149 8.204358 12.038491 12.668523 8.976873 10.480443 11.280681 12.522544 4.561736 7.073532 5.837921 3.390364 0.000000 C20H14N2O2 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 0 300.2261999999998 AuxInfo=1/0/N:15,16,17,18,22,23,20,10,11,13,14,19,21,12,6,7,8,9,5,24,3,4,1,2/E:(1,2)(3,4)(8,9)(10,11)(15,16)(17,18)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,22.2,24.1/rA:38OO1NN2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHH/rB:;;;s3;s5;s5;s4s6;s4s7;s6;s7;s3;s8;s9;s10;s11;s13s15;s14s16;s12;s12;s19;s20;s21s22;s1s2s21;s3;s10;s11;s13;s14;s15;s16;s17;s18;s19;s20;s22;s23;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3884016 0.1378813 0.1088629 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= 14878 NPrTT= 77574 LenC2= 12576 LenP2D= 40144. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 268 RedAO= T EigKep= 4.70D-04 NBF= 268 NBsUse= 268 1.00D-06 EigRej= -1.00D+00 NBFU= 268 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= 260 260 260 260 260 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -1028.82414283968 -1028.93509427299 -0.110951433318 -1028.99279834602 -0.057704073025 -1028.42774221613 0.565056129893 -1029.12645677346 -0.698714557336 -1029.16932243460 -0.042865661139 -1029.17420176005 -0.004879325446 -1029.17435936944 -0.000157609389 -1029.17439758263 -0.000038213192 -1029.17441485995 -0.000017277322 -1029.17432048310 0.000094376854 -1029.17432043304 0.000000050053 -1029.17432081424 -0.000000381193 -1029.17432093677 -0.000000122533 -1029.17432099620 -0.000000059427 -1029.17432100122 -0.000000005023 -1029.17432100133 -0.000000000108 -1029.17432100144 -0.000000000113 -1029.17432100139 0.000000000048 -1029.17432100 19 1.024094790436e+03 -6.029854569000e+03 2.159659733524e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=659645255. IVT= 237754 IEndB= 237754 NGot= 939524096 MDV= 289611262 LenX= 289611262 LenY= 289538997 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= 36046 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= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 939523444 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=659418922. 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= 36046 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.53D-14 1.00D-09 XBig12= 1.34D+03 2.76D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.53D-14 1.00D-09 XBig12= 4.26D+02 3.98D+00. 114 vectors produced by pass 2 Test12= 1.53D-14 1.00D-09 XBig12= 1.29D+00 1.01D-01. 114 vectors produced by pass 3 Test12= 1.53D-14 1.00D-09 XBig12= 1.37D-03 3.57D-03. 97 vectors produced by pass 4 Test12= 1.53D-14 1.00D-09 XBig12= 2.31D-07 4.37D-05. 16 vectors produced by pass 5 Test12= 1.53D-14 1.00D-09 XBig12= 4.25D-11 8.71D-07. 3 vectors produced by pass 6 Test12= 1.53D-14 1.00D-09 XBig12= 1.19D-14 6.87D-09. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 572 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 273.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 374.839 -17.906 309.671 9.790 9.624 134.534 744.701 -33.249 690.681 41.481 50.032 273.225 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4168.600S 2017-07-30T22:36:04.000+02:00 -18.81451 -18.76893 -14.04617 -13.99433 -10.04233 -9.97299 -9.97152 -9.94808 -9.94764 -9.93759 -9.93232 -9.93104 -9.92365 -9.92281 -9.92249 -9.92147 -9.91965 -9.91789 -9.91783 -9.91647 -9.91613 -9.91510 -9.91121 -9.90949 -1.01961 -0.93825 -0.89346 -0.86592 -0.79537 -0.78493 -0.76808 -0.73443 -0.70988 -0.69465 -0.68686 -0.68315 -0.66050 -0.61626 -0.60755 -0.58289 -0.57441 -0.56012 -0.54227 -0.53117 -0.51147 -0.50772 -0.48717 -0.47841 -0.45521 -0.43724 -0.43100 -0.42529 -0.42353 -0.41583 -0.41331 -0.40427 -0.40016 -0.39569 -0.39127 -0.38847 -0.38166 -0.37851 -0.35449 -0.34990 -0.34589 -0.34016 -0.33234 -0.32375 -0.32062 -0.31742 -0.31454 -0.30531 -0.29063 -0.28009 -0.27137 -0.24620 -0.23922 -0.23867 -0.23316 -0.20958 -0.20747 -0.18443 -0.10956 -0.09379 -0.05663 -0.04620 -0.04095 -0.01259 -0.00226 0.00959 0.03518 0.04500 0.08485 0.08905 0.09713 0.09871 0.10299 0.12096 0.12354 0.12833 0.13060 0.13363 0.13765 0.14065 0.14717 0.14872 0.15446 0.15981 0.16123 0.17210 0.19058 0.19478 0.20301 0.20451 0.21121 0.21611 0.22053 0.22980 0.23316 0.23999 0.24637 0.24895 0.25443 0.26060 0.26411 0.27104 0.27371 0.27579 0.28223 0.29008 0.29931 0.30208 0.30915 0.31415 0.32171 0.32618 0.33171 0.33568 0.33913 0.34748 0.35113 0.35178 0.36030 0.36143 0.36615 0.36744 0.37013 0.37573 0.37689 0.37982 0.38480 0.38567 0.39048 0.40004 0.40326 0.40787 0.41313 0.41876 0.42200 0.42775 0.43636 0.43806 0.44658 0.44704 0.45888 0.46206 0.46796 0.47972 0.49166 0.50174 0.51351 0.51874 0.53329 0.53794 0.55290 0.55359 0.56646 0.58689 0.59061 0.59945 0.60568 0.61543 0.61968 0.62294 0.62648 0.63621 0.64888 0.65081 0.66031 0.66195 0.66334 0.68200 0.68801 0.70414 0.71851 0.72631 0.75842 0.77852 0.78976 0.79410 0.81041 0.82335 0.83023 0.83084 0.86969 0.89259 0.91459 0.91628 0.92750 0.93137 0.94574 0.96039 0.96343 0.97056 0.97871 1.00019 1.00960 1.01729 1.02011 1.03254 1.04869 1.06893 1.09639 1.10671 1.12197 1.13881 1.14631 1.16576 1.19232 1.20220 1.21889 1.24346 1.24832 1.28979 1.30862 1.32520 1.37023 1.46687 1.46719 1.49959 1.51145 1.54989 1.57911 1.71737 22.24875 22.30257 22.44281 22.47014 22.50268 22.54500 22.55972 22.56538 22.58264 22.59689 22.62877 22.64427 22.67327 22.67961 22.68399 22.70672 22.75081 22.76472 22.76824 22.79174 31.54195 31.57947 41.45692 41.53913 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 O O N N C C 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 -0.436844 -0.255568 -0.513723 -0.035649 0.236704 0.232417 0.235288 -0.110537 -0.093235 -0.336801 -0.383832 0.458608 -0.308499 -0.307479 -0.264187 -0.260545 -0.237675 -0.233640 -0.586017 -0.338360 0.290930 -0.204662 -0.362719 0.107900 0.311199 0.267778 0.224318 0.266338 0.266916 0.232274 0.230538 0.233437 0.233971 0.272474 0.274731 0.233426 0.276096 0.384632 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 21 22 23 24 O O N N C C C C C C C C C C C C C C C C C C C C -0.052212 -0.255568 -0.202523 -0.035649 0.236704 0.232417 0.235288 -0.110537 -0.093235 -0.069023 -0.159514 0.458608 -0.042161 -0.040563 -0.031913 -0.030007 -0.004238 0.000331 -0.313543 -0.063630 0.290930 0.028764 -0.086624 0.107900 0.00000 -4.29834768e-01 -2.73797360e-02 3.37716571e-01 3.74838702e+02 -1.79058570e+01 3.09671314e+02 9.79011530e+00 9.62362157e+00 1.34534445e+02 -6.0484 0.0003 0.0004 0.0005 1.7927 4.2501 23.7684 34.4738 46.3230 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 23.7377 34.4727 46.2827 65.2572 86.3193 115.7299 127.5929 152.4959 163.5424 202.9935 227.2374 241.7974 275.0302 303.5808 323.1297 379.4906 395.9628 401.6944 421.9759 435.2727 475.3407 482.6210 490.8691 504.8500 523.3399 529.9909 575.0709 583.7584 592.4417 597.4440 608.8907 620.4553 641.0784 658.0383 684.4581 697.9782 729.1309 733.6653 747.3250 771.9757 773.6653 800.3826 812.3361 831.6581 865.8068 872.1281 877.6737 895.1769 909.6500 926.4971 930.4034 964.1032 968.9902 984.0093 990.7809 995.0840 995.5497 1019.3461 1022.7308 1039.7394 1088.3855 1097.2586 1110.3435 1138.1359 1152.7979 1161.5922 1183.6911 1185.6617 1224.5594 1249.5808 1256.4306 1283.0338 1287.2471 1310.8477 1329.4201 1353.2400 1371.3544 1380.9325 1397.0044 1424.2368 1430.3541 1442.5343 1454.1381 1476.2429 1481.7590 1501.3440 1525.4658 1550.3610 1555.4206 1592.2728 1611.2723 1617.2160 1631.0596 1640.3723 3124.2970 3133.2988 3135.7951 3139.1898 3143.5985 3148.5285 3156.2635 3166.6473 3168.4640 3171.8807 3174.7386 3188.2012 3527.2616 3529.7646 6.5638 5.9395 5.7014 7.2965 5.0697 3.8585 7.2074 5.1413 5.2605 4.3640 5.1247 4.8796 4.7184 5.3317 4.9014 7.6648 6.3005 3.7227 3.1477 4.6803 2.7850 1.9373 4.2726 3.2990 2.7993 3.6009 5.9830 3.9893 5.0017 4.8334 1.8066 3.1712 6.1208 5.2539 2.7318 4.5503 3.4323 3.7275 3.4251 1.3994 1.6281 2.8824 1.5740 6.0938 4.2333 1.5947 2.0779 4.5055 1.5680 1.5726 4.4550 1.3583 1.3532 6.1515 1.3410 1.3261 1.3251 2.2957 2.0434 3.1869 2.2736 2.0600 2.0291 1.4850 1.3679 1.1888 1.1923 1.1153 1.4285 2.7517 1.8890 2.5770 2.1740 1.6293 3.1203 2.3762 2.5758 4.0997 3.0902 3.5086 6.2942 2.6550 3.1389 2.8900 2.9329 2.5926 6.4825 7.3244 4.2393 5.2153 5.7965 6.2423 6.3962 8.5594 1.0857 1.0859 1.0918 1.0891 1.0878 1.0896 1.0949 1.0951 1.0943 1.0997 1.0993 1.0963 1.0749 1.0641 0.0022 0.0042 0.0072 0.0183 0.0223 0.0304 0.0691 0.0704 0.0829 0.1059 0.1559 0.1681 0.2103 0.2895 0.3015 0.6504 0.5820 0.3539 0.3302 0.5225 0.3707 0.2659 0.6066 0.4954 0.4517 0.5959 1.1658 0.8010 1.0343 1.0165 0.3946 0.7193 1.4821 1.3404 0.7540 1.3061 1.0751 1.1821 1.1271 0.4914 0.5742 1.0879 0.6120 2.4833 1.8697 0.7146 0.9431 2.1272 0.7644 0.7954 2.2722 0.7439 0.7486 3.5094 0.7756 0.7737 0.7738 1.4054 1.2593 2.0299 1.5868 1.4613 1.4739 1.1333 1.0710 0.9451 0.9842 0.9238 1.2621 2.5315 1.7570 2.4994 2.1224 1.6495 3.2491 2.5638 2.8540 4.6063 3.5533 4.1932 7.5871 3.2551 3.9106 3.7108 3.7940 3.4430 8.8878 10.3726 6.0428 7.7905 8.8666 9.6190 10.0257 13.5699 6.2440 6.2813 6.3255 6.3232 6.3337 6.3639 6.4262 6.4698 6.4726 6.5184 6.5281 6.5655 7.8792 7.8115 0.4175 1.0498 0.9707 1.0319 1.9474 0.1056 2.1530 1.3322 3.7758 0.5151 2.0123 2.5152 6.3221 1.5610 8.1415 10.2437 5.2432 5.0642 7.3054 11.2422 15.2886 65.3152 56.0442 1.4264 32.0766 26.5206 34.0126 15.7790 12.6667 31.7078 129.2477 4.6926 2.5046 14.0315 4.7591 11.5411 69.6678 28.7681 4.0662 14.2438 127.3274 9.7015 21.8627 5.1937 4.9814 1.3762 6.7901 38.2013 6.9968 10.6224 13.6274 1.4607 2.9482 14.1897 0.4929 0.2310 0.7235 3.4852 12.0573 318.6818 3.2151 12.2351 0.8269 71.8883 47.0635 1.6820 0.7459 3.8293 0.7593 9.0957 3.2195 4.8044 1.1945 3.3170 182.7669 72.8738 92.2991 16.3824 11.8348 38.7497 81.1031 19.3454 2.7137 159.8250 144.9037 206.0471 42.5895 69.9907 37.5222 46.5624 6.4973 95.3211 8.5305 263.0926 1.4338 5.2678 6.6759 12.3670 11.5865 10.4144 21.3638 18.8374 1.7915 33.5059 22.0564 2.9421 18.5242 53.7395 8 8 7 7 6 6 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 0.00 0.21 -0.09 -0.02 0.23 -0.12 0.01 -0.13 0.09 -0.01 0.04 -0.06 0.00 -0.08 0.05 -0.05 -0.06 0.01 0.05 -0.03 0.03 -0.05 0.00 -0.04 0.04 0.02 -0.02 -0.10 -0.10 0.02 0.10 -0.04 0.07 0.01 -0.10 0.08 -0.10 0.01 -0.09 0.08 0.06 -0.03 -0.15 -0.08 -0.02 0.14 0.00 0.05 -0.15 -0.03 -0.08 0.13 0.05 0.00 0.00 0.00 0.02 0.02 -0.16 0.11 0.01 0.04 0.00 0.03 -0.11 0.10 0.02 -0.02 0.04 0.00 0.17 -0.07 0.01 -0.13 0.10 -0.10 -0.14 0.06 0.11 -0.08 0.10 -0.10 0.06 -0.13 0.07 0.10 -0.07 -0.19 -0.11 -0.01 0.18 -0.01 0.08 -0.19 -0.01 -0.11 0.16 0.08 -0.01 0.00 0.05 -0.02 0.03 -0.23 0.15 0.04 -0.16 0.13 0.02 0.02 0.02 0.00 0.30 -0.14 0.03 -0.11 0.18 -0.06 0.21 -0.09 0.00 0.05 -0.17 -0.03 0.01 0.07 0.00 0.02 -0.10 0.01 0.02 -0.08 -0.02 0.02 -0.03 -0.01 0.02 0.00 -0.03 0.01 0.07 0.02 0.02 -0.11 -0.04 0.02 -0.04 0.02 -0.01 -0.09 0.00 0.02 0.01 -0.05 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