Gaussian 09 GINC-KIMIK2025 CBGUSER 000203096 EM64L-G09RevD.01 6-Nov-2017 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 321.67579999999975 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,20,21,22,23,9,6,11,13,24,8,10,7,12,1,4,5,3,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1/rA:44ClO1NN2NCC3C3CC3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4;s7;s5s6;s8;s7;s2s3s10;s11;s8;s10;s14;s15s16;s5;s5;s13;s13;s20;s21;s1s22s23;s6;s6;s9;s9;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21587.inp" -scrdir="/scratch/" chk=000203096.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 000203096 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 35 16 14 14 14 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 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R42 R43 R44 R45 R46 1 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 12 4 6 12 7 9 18 19 9 25 26 8 11 10 14 27 28 12 15 13 29 30 20 21 16 31 17 32 17 33 34 35 36 37 38 39 40 22 41 23 42 24 43 24 44 1.7264 1.2175 1.3526 1.4968 1.4343 1.3215 1.4985 1.4926 1.4933 1.5439 1.1133 1.1159 1.4662 1.5075 1.4108 1.4106 1.111 1.111 1.4768 1.4104 1.5054 1.1117 1.1191 1.4049 1.4037 1.3888 1.09 1.3874 1.0944 1.4085 1.091 1.0895 1.1024 1.1021 1.0995 1.0998 1.1028 1.1017 1.3958 1.0916 1.3976 1.089 1.3973 1.0901 1.396 1.0897 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 4 4 6 3 9 9 18 3 3 3 9 9 25 4 4 8 7 7 10 5 5 5 6 6 27 8 8 12 7 7 7 13 13 29 2 2 3 11 11 20 8 8 16 10 10 17 14 14 17 15 15 16 5 5 5 35 35 36 5 5 5 38 38 39 13 13 22 13 13 23 20 20 24 21 21 24 1 1 22 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 12 12 7 18 19 19 9 25 26 25 26 26 8 11 11 10 14 14 6 27 28 27 28 28 12 15 15 13 29 30 29 30 30 3 10 10 20 21 21 16 31 31 17 32 32 17 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 22 41 41 23 42 42 24 43 43 24 44 44 22 23 23 115.1765 124.6411 120.1227 120.2367 110.971 110.8878 110.4179 110.3634 109.9663 107.6904 110.3525 110.8247 107.5672 122.6726 115.8799 121.4435 117.1666 123.7421 119.0913 106.4308 113.604 110.5929 110.3766 109.3482 106.4762 120.6692 120.3692 118.9616 112.8071 108.8828 110.0351 111.659 108.375 104.7737 118.9709 126.4348 114.5927 120.2603 119.9221 119.8009 120.0722 119.8061 120.1175 119.8371 118.8489 121.3139 120.6658 119.9919 119.342 119.9638 120.3482 119.6878 108.8367 108.9835 115.0338 106.8967 108.1868 108.6029 114.9517 109.459 108.6617 107.8794 108.4264 107.1905 120.3826 119.8115 119.8059 120.3461 120.3411 119.3118 118.7399 120.6626 120.5975 118.7531 120.6423 120.6046 119.0216 119.0025 121.9759 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 6 12 4 4 4 12 12 12 4 4 6 6 3 3 18 18 18 19 19 19 9 9 9 19 19 19 9 9 9 18 18 18 3 3 3 25 25 25 26 26 26 4 4 11 11 4 4 4 8 8 8 7 7 14 14 7 7 10 10 8 8 15 15 8 8 12 12 7 7 29 29 30 30 11 11 21 21 11 11 20 20 8 8 31 31 10 10 32 32 14 14 33 33 13 13 41 41 13 13 42 42 20 20 43 43 21 21 44 44 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 23 4 4 6 6 6 6 6 6 12 12 12 12 7 7 9 9 9 9 9 9 18 18 18 18 18 18 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 13 13 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 24 7 7 9 25 26 9 25 26 2 10 2 10 8 11 6 27 28 6 27 28 35 36 37 35 36 37 38 39 40 38 39 40 5 27 28 5 27 28 5 27 28 10 14 10 14 13 29 30 13 29 30 12 15 12 15 16 31 16 31 2 3 2 3 17 32 17 32 20 21 20 21 20 21 22 41 22 41 23 42 23 42 17 33 17 33 16 34 16 34 15 34 15 34 24 43 24 43 24 44 24 44 1 23 1 23 1 22 1 22 178.7192 1.5382 -90.9212 31.0539 147.9866 86.3976 -151.6273 -34.6947 178.7261 -1.7051 1.6757 -178.7555 -0.3078 -179.5904 -147.5687 90.7615 -28.8967 89.3273 -32.3425 -152.0007 177.9232 61.6845 -60.5233 -58.7025 -174.9412 62.8509 66.9603 -54.6087 -171.3637 -56.4623 -178.0313 65.2137 -175.5889 -51.8876 64.9257 62.6642 -173.6345 -56.8212 -56.3822 67.3191 -175.8676 -0.5755 179.3937 178.668 -1.3628 -111.9958 123.4636 9.1585 68.712 -55.8286 -170.1337 0.304 -179.7652 -179.6667 0.264 179.8334 -0.915 -0.1979 179.0536 -179.7417 0.7272 0.3265 -179.2046 -0.1064 -179.9838 179.8256 -0.0518 48.6714 -132.8175 171.6786 -9.8103 -73.422 105.0891 178.9637 -1.0108 0.4508 -179.5237 -178.8249 0.8196 -0.3069 179.3376 -0.0249 179.8046 -179.2741 0.5554 -0.1188 -179.9173 179.7555 -0.043 0.1858 179.9857 -179.6448 0.155 -0.2505 179.8065 179.724 -0.2189 -0.0317 179.9177 -179.6798 0.2695 179.974 -0.0958 -0.083 179.8472 -179.8333 0.2365 0.2174 -179.7128 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 244 264 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 44 44 44 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= 17766 NPrTT= 89816 LenC2= 14654 LenP2D= 45330. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 5.96D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 Using GEDIIS/GDIIS optimizer. local minimum Step number 14 out of a maximum of 244 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00065 0.00251 0.00297 0.00478 0.00512 0.00663 0.00692 0.01064 0.01240 0.01390 0.01493 0.01591 0.01677 0.01761 0.01805 0.02035 0.02041 0.02048 0.02078 0.02088 0.02100 0.02111 0.02113 0.02129 0.02130 0.02133 0.02133 0.02138 0.02166 0.02225 0.04194 0.04329 0.04693 0.04809 0.05271 0.05356 0.06397 0.06850 0.06883 0.07199 0.07293 0.08785 0.09336 0.10331 0.12379 0.12590 0.13423 0.15296 0.15878 0.15933 0.15968 0.15999 0.16000 0.16000 0.16001 0.16002 0.16012 0.16026 0.16093 0.16194 0.16252 0.18111 0.18920 0.19185 0.20999 0.21898 0.22001 0.22011 0.22484 0.22708 0.23491 0.23903 0.24206 0.24500 0.24814 0.24999 0.25035 0.25097 0.25278 0.25880 0.27982 0.29204 0.30251 0.31658 0.31770 0.32053 0.32324 0.32409 0.32437 0.32571 0.32683 0.32899 0.33297 0.33421 0.33504 0.33531 0.33557 0.33721 0.33885 0.34307 0.34466 0.34634 0.34715 0.34793 0.34830 0.34853 0.34899 0.34935 0.35149 0.36184 0.38527 0.39342 0.41163 0.41684 0.41755 0.43511 0.44354 0.45169 0.45805 0.46170 0.46403 0.46920 0.49348 0.50225 0.58440 0.87191 RFO step: Lambda=-6.67069105D-09. 1 2 0.00109212 0.00000075 0.00000050 0.00000004 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 R42 R43 R44 R45 R46 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 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 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 D109 3.44997 2.40258 2.62230 2.79609 2.68411 2.52704 2.79363 2.79066 2.79359 2.92507 2.08035 2.08037 2.75807 2.87255 2.70682 2.69510 2.11384 2.08924 2.79372 2.67957 2.89300 2.09176 2.08982 2.67965 2.67759 2.65379 2.06700 2.65408 2.06858 2.68845 2.07013 2.06949 2.08850 2.08694 2.11617 2.11525 2.08426 2.08756 2.66783 2.07062 2.67187 2.07333 2.66155 2.06713 2.65900 2.06706 1.99480 2.19989 2.08718 2.07362 1.97398 1.97427 1.95260 1.94368 1.89088 1.86614 1.90900 1.93374 1.91961 2.13628 2.00354 2.14337 2.05979 2.15126 2.07211 1.93549 1.96202 1.89738 1.90442 1.88479 1.87728 2.10307 2.10268 2.07742 2.00011 1.91979 1.85723 1.90793 1.90762 1.86601 2.11064 2.17959 1.99295 2.10606 2.10775 2.06888 2.10009 2.09098 2.09202 2.09445 2.05966 2.12907 2.10335 2.09079 2.08905 2.09368 2.09743 2.09207 1.91077 1.91649 1.98221 1.88371 1.88063 1.88727 1.96977 1.92957 1.91186 1.87968 1.88868 1.88170 2.11390 2.08735 2.08193 2.11627 2.09082 2.07608 2.07293 2.10894 2.10132 2.06983 2.11021 2.10314 2.07955 2.07908 2.12455 3.12382 0.03787 -1.42083 0.67935 2.74763 1.66903 -2.51397 -0.44569 3.10216 -0.04450 0.01888 -3.12778 -0.00574 3.13780 -2.67169 1.47425 -0.60211 1.36872 -0.76853 -2.84489 3.03737 0.97224 -1.14311 -0.99188 -3.05701 1.11082 1.16095 -0.94554 -3.01675 -1.09283 3.08386 1.01265 -3.12568 -0.95530 1.08033 1.06804 -3.04477 -1.00914 -1.05093 1.11945 -3.12811 -0.01413 3.13435 3.12537 -0.00935 -1.91688 2.20869 0.19347 1.22667 -0.93095 -2.94617 0.00514 -3.13190 3.14017 0.00313 3.13169 -0.02490 -0.00298 3.12362 -3.12558 0.02130 0.01152 -3.12478 -0.00178 3.13989 -3.13888 0.00279 0.80411 -2.37222 2.96805 -0.20827 -1.27825 1.82862 3.11151 -0.02828 0.00389 -3.13590 -3.10913 0.02511 -0.00154 3.13270 0.00149 3.13894 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0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 -0.00005 0.00002 0.00000 -0.00002 -0.00002 -0.00001 0.00004 0.00004 -0.00006 -0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00000 0.00006 0.00001 0.00003 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00004 0.00001 -0.00006 -0.00001 -0.00018 -0.00003 -0.00013 0.00002 -0.00008 0.00000 0.00005 -0.00003 0.00004 0.00001 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00011 -0.00002 -0.00008 -0.00003 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00005 0.00003 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00004 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00005 -0.00003 -0.00003 -0.00001 0.00003 0.00000 -0.00004 0.00009 -0.00007 0.00003 0.00003 -0.00005 -0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00003 0.00009 -0.00048 -0.00046 -0.00046 -0.00054 -0.00052 -0.00052 -0.00006 -0.00011 0.00000 -0.00004 -0.00004 0.00012 -0.00132 -0.00136 -0.00130 -0.00094 -0.00098 -0.00092 0.00006 0.00006 0.00011 -0.00026 -0.00026 -0.00021 -0.00091 -0.00099 -0.00094 -0.00051 -0.00058 -0.00054 -0.00018 -0.00014 -0.00015 -0.00012 -0.00008 -0.00009 -0.00018 -0.00015 -0.00016 0.00000 0.00000 -0.00016 -0.00017 0.00023 0.00024 0.00022 0.00039 0.00040 0.00038 -0.00002 -0.00003 -0.00002 -0.00002 0.00004 0.00002 0.00004 0.00002 0.00002 0.00007 0.00003 0.00007 0.00000 0.00000 0.00000 -0.00001 0.00043 0.00046 0.00043 0.00046 0.00043 0.00046 0.00005 0.00006 0.00003 0.00003 -0.00007 -0.00007 -0.00004 -0.00004 -0.00003 -0.00003 -0.00001 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 0.00002 0.00000 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00001 -0.00002 -0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00002 3.44997 2.40253 2.62232 2.79609 2.68410 2.52702 2.79362 2.79070 2.79363 2.92501 2.08034 2.08036 2.75810 2.87255 2.70681 2.69510 2.11390 2.08925 2.79376 2.67957 2.89301 2.09176 2.08981 2.67965 2.67759 2.65379 2.06699 2.65408 2.06858 2.68846 2.07013 2.06950 2.08850 2.08695 2.11618 2.11525 2.08425 2.08756 2.66784 2.07062 2.67188 2.07334 2.66155 2.06713 2.65901 2.06706 1.99484 2.19990 2.08713 2.07362 1.97380 1.97424 1.95247 1.94370 1.89079 1.86615 1.90905 1.93371 1.91965 2.13628 2.00356 2.14334 2.05978 2.15127 2.07211 1.93560 1.96200 1.89730 1.90439 1.88479 1.87728 2.10308 2.10269 2.07740 2.00006 1.91981 1.85725 1.90794 1.90763 1.86600 2.11065 2.17959 1.99293 2.10602 2.10777 2.06889 2.10009 2.09098 2.09202 2.09444 2.05967 2.12907 2.10335 2.09080 2.08903 2.09368 2.09743 2.09207 1.91082 1.91646 1.98218 1.88370 1.88066 1.88727 1.96973 1.92967 1.91180 1.87971 1.88872 1.88165 2.11390 2.08735 2.08194 2.11626 2.09081 2.07609 2.07292 2.10895 2.10131 2.06983 2.11021 2.10314 2.07955 2.07908 2.12456 3.12385 0.03796 -1.42132 0.67889 2.74718 1.66849 -2.51449 -0.44620 3.10209 -0.04461 0.01888 -3.12782 -0.00578 3.13792 -2.67301 1.47289 -0.60341 1.36778 -0.76951 -2.84581 3.03743 0.97231 -1.14300 -0.99214 -3.05727 1.11061 1.16004 -0.94653 -3.01769 -1.09334 3.08328 1.01211 -3.12586 -0.95544 1.08018 1.06792 -3.04486 -1.00923 -1.05111 1.11930 -3.12826 -0.01412 3.13435 3.12520 -0.00951 -1.91664 2.20893 0.19370 1.22706 -0.93055 -2.94579 0.00512 -3.13192 3.14015 0.00311 3.13173 -0.02488 -0.00294 3.12364 -3.12556 0.02137 0.01154 -3.12471 -0.00178 3.13989 -3.13889 0.00278 0.80453 -2.37176 2.96848 -0.20781 -1.27782 1.82907 3.11156 -0.02822 0.00391 -3.13587 -3.10919 0.02505 -0.00158 3.13266 0.00146 3.13892 -3.12512 0.01235 0.00023 -3.13939 -3.14144 0.00212 -0.00007 3.13956 -3.13754 0.00209 -0.00224 3.14072 3.13755 -0.00268 -0.00235 3.13988 -3.13665 0.00557 3.13911 -0.00187 -0.00384 3.13836 -3.13686 0.00412 0.00410 -3.13810 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000025 0.000004 0.005477 0.001092 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.209602e-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 R38 R39 R40 R41 R42 R43 R44 R45 R46 1 2 3 3 3 4 5 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 11 13 13 14 14 15 15 16 16 17 18 18 18 19 19 19 20 20 21 21 22 22 23 23 24 12 4 6 12 7 9 18 19 9 25 26 8 11 10 14 27 28 12 15 13 29 30 20 21 16 31 17 32 17 33 34 35 36 37 38 39 40 22 41 23 42 24 43 24 44 1.8256 1.2714 1.3877 1.4796 1.4204 1.3373 1.4783 1.4768 1.4783 1.5479 1.1009 1.1009 1.4595 1.5201 1.4324 1.4262 1.1186 1.1056 1.4784 1.418 1.5309 1.1069 1.1059 1.418 1.4169 1.4043 1.0938 1.4045 1.0946 1.4227 1.0955 1.0951 1.1052 1.1044 1.1198 1.1193 1.1029 1.1047 1.4118 1.0957 1.4139 1.0972 1.4084 1.0939 1.4071 1.0938 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 A69 A70 A71 A72 A73 A74 A75 A76 A77 A78 A79 4 4 6 3 9 9 18 3 3 3 9 9 25 4 4 8 7 7 10 5 5 5 6 6 27 8 8 12 7 7 7 13 13 29 2 2 3 11 11 20 8 8 16 10 10 17 14 14 17 15 15 16 5 5 5 35 35 36 5 5 5 38 38 39 13 13 22 13 13 23 20 20 24 21 21 24 1 1 22 3 3 3 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 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 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 6 12 12 7 18 19 19 9 25 26 25 26 26 8 11 11 10 14 14 6 27 28 27 28 28 12 15 15 13 29 30 29 30 30 3 10 10 20 21 21 16 31 31 17 32 32 17 33 33 16 34 34 35 36 37 36 37 37 38 39 40 39 40 40 22 41 41 23 42 42 24 43 43 24 44 44 22 23 23 114.2939 126.0441 119.5868 118.8099 113.1009 113.1174 111.8759 111.3646 108.3392 106.9222 109.3774 110.7953 109.9856 122.3997 114.7944 122.8058 118.0174 123.2583 118.7232 110.8952 112.4155 108.7118 109.1152 107.9904 107.5603 120.4969 120.4749 119.0277 114.5979 109.9956 106.4113 109.3164 109.2988 106.9146 120.9306 124.8811 114.1876 120.6681 120.7649 118.5379 120.3265 119.8042 119.8637 120.0032 118.0099 121.9869 120.5129 119.7932 119.6936 119.9591 120.1739 119.8669 109.4793 109.8069 113.5721 107.9285 107.7519 108.1325 112.8597 110.5565 109.5416 107.6976 108.2136 107.8132 121.1177 119.5966 119.2856 121.2531 119.7952 118.9504 118.7701 120.8332 120.3966 118.5928 120.9059 120.5013 119.1496 119.1226 121.7278 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D98 D99 D100 D101 D102 D103 D104 D105 D106 D107 D108 6 12 4 4 4 12 12 12 4 4 6 6 3 3 18 18 18 19 19 19 9 9 9 19 19 19 9 9 9 18 18 18 3 3 3 25 25 25 26 26 26 4 4 11 11 4 4 4 8 8 8 7 7 14 14 7 7 10 10 8 8 15 15 8 8 12 12 7 7 29 29 30 30 11 11 21 21 11 11 20 20 8 8 31 31 10 10 32 32 14 14 33 33 13 13 41 41 13 13 42 42 20 20 43 43 21 21 44 3 3 3 3 3 3 3 3 3 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 11 11 11 11 11 11 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 20 20 20 20 21 21 21 21 22 22 22 22 23 23 23 4 4 6 6 6 6 6 6 12 12 12 12 7 7 9 9 9 9 9 9 18 18 18 18 18 18 19 19 19 19 19 19 9 9 9 9 9 9 9 9 9 8 8 8 8 11 11 11 11 11 11 10 10 10 10 14 14 14 14 12 12 12 12 15 15 15 15 13 13 13 13 13 13 20 20 20 20 21 21 21 21 16 16 16 16 17 17 17 17 17 17 17 17 22 22 22 22 23 23 23 23 24 24 24 24 24 24 24 7 7 9 25 26 9 25 26 2 10 2 10 8 11 6 27 28 6 27 28 35 36 37 35 36 37 38 39 40 38 39 40 5 27 28 5 27 28 5 27 28 10 14 10 14 13 29 30 13 29 30 12 15 12 15 16 31 16 31 2 3 2 3 17 32 17 32 20 21 20 21 20 21 22 41 22 41 23 42 23 42 17 33 17 33 16 34 16 34 15 34 15 34 24 43 24 43 24 44 24 44 1 23 1 23 1 22 1 178.982 2.1698 -81.4077 38.9238 157.4277 95.6285 -144.04 -25.5361 177.7404 -2.5497 1.0817 -179.2084 -0.3289 179.7825 -153.0763 84.4682 -34.4981 78.4219 -44.0336 -162.9999 174.0286 55.7055 -65.4954 -56.8306 -175.1537 63.6454 66.5175 -54.1754 -172.8473 -62.6147 176.6924 58.0205 -179.0881 -54.7348 61.8983 61.194 -174.4527 -57.8196 -60.2138 64.1396 -179.2273 -0.8094 179.5849 179.0703 -0.5355 -109.829 126.5485 11.0851 70.283 -53.3395 -168.803 0.2946 -179.4445 179.9186 0.1795 179.4323 -1.4267 -0.1707 178.9703 -179.0828 1.2206 0.66 -179.0366 -0.1019 179.9027 -179.8448 0.1597 46.0719 -135.918 170.0568 -11.9331 -73.2382 104.772 178.2763 -1.6202 0.2226 -179.6739 -178.1398 1.4389 -0.088 179.4906 0.0851 179.8482 -179.0554 0.7077 0.0128 -179.8737 -179.992 0.1215 -0.0044 179.8825 -179.7677 0.1192 -0.1286 179.949 179.7683 -0.1541 -0.1361 179.901 -179.7182 0.3188 179.8582 -0.1058 -0.219 179.817 -179.7283 0.2357 0.2349 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 0 0 0 0 0 321.67579999999975 AuxInfo=1/0/N:18,19,16,17,14,15,20,21,22,23,9,6,11,13,24,8,10,7,12,1,4,5,3,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1/rA:44ClO1NN2NCC3C3CC3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4;s7;s5s6;s8;s7;s2s3s10;s11;s8;s10;s14;s15s16;s5;s5;s13;s13;s20;s21;s1s22s23;s6;s6;s9;s9;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.783024 0.000000 8.443818 2.287227 0.000000 7.527086 3.541641 1.352561 0.000000 11.721565 4.397986 3.774863 4.523169 0.000000 9.450817 2.784898 1.496755 2.406685 2.436767 0.000000 6.752367 4.045879 2.318600 1.321484 5.765938 3.643941 0.000000 6.985023 3.651448 2.794908 2.447071 6.449948 4.289373 1.466236 0.000000 10.666430 3.394650 2.496393 3.234042 1.498511 1.543865 4.392131 5.021681 0.000000 8.021469 2.408145 2.449797 2.827405 5.931350 3.846574 2.455441 1.410813 4.566869 0.000000 6.009978 5.548092 3.667949 2.399600 6.741930 4.791631 1.507529 2.593959 5.439917 3.853432 0.000000 8.768455 1.217513 1.434344 2.468265 4.571440 2.540164 2.833788 2.509381 3.315403 1.476838 4.339234 0.000000 4.504710 6.333187 4.592498 3.419497 7.853247 5.722512 2.509661 3.222820 6.622328 4.508859 1.505429 5.144557 0.000000 6.568913 4.835933 4.205465 3.742081 7.834623 5.699596 2.537207 1.410625 6.385626 2.432173 3.038437 3.793014 3.292005 0.000000 8.615925 2.894114 3.747282 4.237828 6.959950 5.022804 3.762995 2.447806 5.654957 1.410436 5.039555 2.487496 5.537331 2.809786 0.000000 7.275020 5.078756 5.049834 4.872300 8.618101 6.528971 3.793916 2.425280 7.182696 2.792655 4.426818 4.269356 4.582992 1.388801 2.420921 0.000000 8.279791 4.279070 4.870654 5.076547 8.237204 6.248900 4.278489 2.814036 6.872964 2.421067 5.266980 3.762635 5.566347 2.430625 1.387439 1.408483 0.000000 12.630464 5.686176 4.901610 5.408921 1.492616 3.703687 6.601137 7.395983 2.464641 7.018532 7.380421 5.768157 8.603131 8.728277 8.071779 9.574255 9.284736 0.000000 12.617571 4.291820 4.446666 5.475032 1.493273 3.190584 6.650203 7.073567 2.463948 6.280922 7.805275 4.847399 8.870366 8.443995 7.076329 9.031604 8.425832 2.452126 0.000000 3.989640 6.236042 4.558358 3.565341 7.775449 5.537052 3.000650 3.692041 6.687505 4.715414 2.524202 5.147441 1.404885 3.980116 5.744438 5.139514 5.921659 8.671598 8.723960 0.000000 3.990227 7.507569 5.892233 4.726282 9.173590 7.080069 3.673376 4.097268 7.902502 5.462324 2.518935 6.312014 1.403735 3.685796 6.294661 4.821323 6.027713 9.856148 10.200059 2.429893 0.000000 2.696977 7.328142 5.825575 4.925459 9.027700 6.765802 4.336933 4.812422 7.998811 5.786786 3.808638 6.302237 2.430161 4.847247 6.641692 5.826358 6.658330 9.963957 9.930815 1.395837 2.808549 0.000000 2.695614 8.444398 6.926358 5.826965 10.263850 8.085152 4.831093 5.133984 9.045844 6.415745 3.806251 7.291533 2.430210 4.610165 7.128280 5.549267 6.756408 11.016634 11.257704 2.808060 1.397555 2.442832 0.000000 1.726401 8.343812 6.875017 5.884753 10.177265 7.927373 5.073722 5.411817 9.065424 6.534151 4.283588 7.264936 2.778312 5.097550 7.263720 5.993084 7.027466 11.043212 11.115349 2.403458 2.403955 1.397340 1.396008 0.000000 9.090523 3.792359 2.148899 2.532295 2.706153 1.113317 3.836363 4.757866 2.195127 4.570570 4.720983 3.414930 5.532165 6.134694 5.835701 7.104254 6.981603 3.812503 3.709828 5.214955 6.918891 6.395792 7.855284 7.609028 0.000000 9.855395 2.459242 2.121443 3.263348 2.661635 1.115879 4.389448 4.790202 2.203095 4.081201 5.644509 2.651790 6.429947 6.179079 5.057752 6.842443 6.368955 4.119442 2.900843 6.080474 7.795630 7.199428 8.705367 8.423683 1.798497 0.000000 11.076695 2.930855 2.694399 3.602388 2.193908 2.193721 4.554249 4.885212 1.111036 4.233873 5.733168 3.037296 6.965075 6.184831 5.131195 6.810993 6.360936 3.025752 2.590834 7.136092 8.179941 8.456077 9.360044 9.459025 3.115758 2.598408 0.000000 10.461060 4.147055 2.781979 3.054542 2.156582 2.180420 4.142102 4.971107 1.110954 4.804275 4.948721 3.789115 6.243096 6.265692 5.990702 7.193886 7.079405 2.521760 3.384461 6.478206 7.456919 7.836207 8.668230 8.810942 2.505353 3.114035 1.780102 0.000000 6.502723 6.026321 4.317813 3.142102 7.272313 5.486632 2.143168 2.849815 5.904839 4.162593 1.111663 4.827378 2.176569 2.955511 5.202814 4.280447 5.248467 7.783057 8.328261 3.450321 2.629362 4.604011 4.023686 4.806236 5.536342 6.378739 6.060668 5.312460 0.000000 6.439448 5.953304 3.828100 2.478017 6.367401 4.653425 2.163581 3.509292 5.195175 4.613667 1.119127 4.797993 2.140317 4.126394 5.903424 5.509618 6.272059 6.860688 7.575515 2.906945 3.134720 4.186049 4.348556 4.746436 4.382057 5.609586 5.664362 4.565780 1.767125 0.000000 5.934724 5.787762 4.837801 4.095639 8.413661 6.294927 2.780394 2.169466 6.968529 3.421585 2.693184 4.674949 2.719836 1.090017 3.899724 2.153159 3.418403 9.213805 9.160702 3.661902 2.779175 4.436688 3.740126 4.446686 6.583759 6.883149 6.873969 6.704788 2.435212 3.798131 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2.764294 4.562604 2.178560 4.274077 5.549542 5.425723 5.980065 7.768417 7.749982 1.095724 3.431921 2.169571 3.923866 3.419219 4.209253 5.230862 6.384018 5.581490 3.818013 2.976901 4.209678 6.300123 6.133653 6.983948 8.527154 7.350015 8.406447 8.392546 7.326330 8.499256 0.000000 4.964223 8.063151 6.376739 5.151502 9.395164 7.555878 4.052234 4.473761 8.103182 5.903330 2.769271 6.801905 2.180914 3.943830 6.706015 5.062793 6.356699 9.896942 10.507992 3.434767 1.097162 3.921873 2.169021 3.417059 7.447998 8.378764 8.331642 7.459464 2.387358 3.369193 2.920009 7.780408 5.139754 7.244862 10.857223 9.253693 10.184623 10.834750 10.354074 11.405992 4.344021 0.000000 2.924534 7.727212 6.250703 5.482864 9.189118 7.010131 5.106591 5.589603 8.264943 6.399742 4.746368 6.756815 3.457565 5.762989 7.240700 6.676115 7.364882 10.143031 10.036274 2.184639 3.918611 1.093877 3.446898 2.177001 6.477467 7.434111 8.852249 8.059129 5.597359 5.045287 5.478147 7.996549 7.091378 8.207387 10.819417 9.697932 10.848355 10.745099 9.516402 10.707097 2.508457 5.015700 0.000000 2.924476 9.645253 8.058567 6.906032 11.223910 9.197433 5.882517 6.176455 10.007496 7.505862 4.749326 8.433272 3.459839 5.523682 8.162361 6.386122 7.675395 11.852158 12.291832 3.921981 2.187309 3.447797 1.093841 2.176871 8.928698 9.905746 10.345295 9.457060 4.738046 5.285875 4.563363 9.209507 6.253170 8.432191 12.736472 11.209158 12.277360 12.744382 12.004467 13.134207 5.017671 2.506905 4.345899 0.000000 0.3254591 0.0993320 0.0837614 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= 268 269 269 270 270 MxSgAt= 44 MxSgA2= 44. 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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 44 44 44 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= 17766 NPrTT= 89816 LenC2= 14575 LenP2D= 45026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.28D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 270 270 271 271 271 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1433.71149952748 -1433.57335292239 0.138146605095 -1433.98761546932 -0.414262546938 -1434.05258492412 -0.064969454795 -1434.14463249753 -0.092047573414 -1434.15198627614 -0.007353778604 -1434.15321755823 -0.001231282097 -1434.15333279524 -0.000115237012 -1434.15334563901 -0.000012843766 -1434.15340179129 -0.000056152278 -1434.15340038625 0.000001405040 -1434.15340245704 -0.000002070791 -1434.15340250520 -0.000000048159 -1434.15340258632 -0.000000081120 -1434.15340259067 -0.000000004349 -1434.15340259118 -0.000000000509 -1434.15340259120 -0.000000000023 -1434.15340259124 -0.000000000038 -1434.15340259 18 1.428877108718e+03 -7.460317307593e+03 2.546938229881e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.76043250e-01 -6.08715713e-01 -1.00718050e+00 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 17 8 7 7 7 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 1 1 1 1 1 1 -0.038908214 -0.010834264 0.022565292 0.061525675 0.011488638 0.041871244 0.007735258 0.003546361 0.010512700 -0.012520732 0.012068026 -0.011950909 0.014047875 -0.008724139 -0.013152902 -0.001775627 -0.007117102 0.007876501 -0.000176635 -0.010947520 -0.002800937 -0.007980483 0.015049202 -0.008026083 -0.006453556 0.008463435 0.004116059 0.008419639 0.005736520 0.005337784 0.004577806 0.007455459 -0.014804736 -0.050322690 -0.002643169 -0.034795302 0.002849071 -0.002279899 -0.006741961 -0.008828443 -0.001071335 -0.006961335 0.009660371 0.007118022 0.005698400 -0.003291026 -0.011124029 -0.000767180 0.002883924 -0.009550765 0.004014281 -0.010919294 0.008111044 0.008918400 -0.013531052 0.006948803 0.007061213 0.004506200 0.004406270 0.001402196 -0.000532631 -0.001262960 -0.001702435 0.000422556 0.004740636 0.005216004 -0.003145835 -0.005437098 -0.004451670 0.018649290 0.005197745 -0.010707148 0.004273949 -0.008827523 -0.002148152 -0.000962216 -0.002721401 -0.008433014 0.002550704 0.000312716 0.001914544 0.000006288 0.003229243 0.003514393 -0.003584454 -0.000920770 0.002793597 0.006239378 -0.004227700 0.006502147 -0.001563976 -0.000709963 -0.000863477 0.000208771 0.001289418 -0.000161303 -0.001490713 -0.002737918 -0.000615342 0.001811944 -0.002849459 0.001899650 0.001512586 0.001682186 0.000501082 -0.001140071 -0.000904427 -0.001461555 0.007761209 -0.006330470 -0.003673078 0.006529729 -0.005310190 -0.006326432 0.000151815 -0.000906813 0.000302054 0.001152964 0.002154694 0.000127059 0.001743520 0.001692715 0.000695882 0.001976999 -0.002025230 -0.004337051 -0.001524630 0.000895261 0.002300028 -0.002545243 -0.002122248 -0.000258505 0.061525675 0.011096967 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1434.16945162577 -1434.16946658123 -0.000014955456 -1434.16946614724 0.000000433988 -1434.16946665461 -0.000000507374 -1434.16946668515 -0.000000030539 -1434.16946668803 -0.000000002880 -1434.16946668897 -0.000000000939 -1434.16946668906 -0.000000000093 -1434.16946668912 -0.000000000055 -1434.16946669 9 1.428002646395e+03 -7.409946550779e+03 2.522158030556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=878306102. IVT= 270926 IEndB= 270926 NGot= 939524096 MDV= 73286635 LenX= 73286635 LenY= 73203250 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= 41616 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 V V V V V V V V V V V V -100.704896 -18.738695 -14.079581 -14.051066 -13.989516 -10.007989 -9.972312 -9.961994 -9.943750 -9.937094 -9.933730 -9.929679 -9.929199 -9.928429 -9.927760 -9.927316 -9.926413 -9.925098 -9.923553 -9.923141 -9.921363 -9.920245 -9.909671 -9.906390 -9.183912 -7.009646 -6.995964 -6.995624 -0.972402 -0.926756 -0.835671 -0.816980 -0.810644 -0.790054 -0.768832 -0.719363 -0.716928 -0.698633 -0.696104 -0.677808 -0.642634 -0.633824 -0.616719 -0.596675 -0.575778 -0.569901 -0.555593 -0.535825 -0.522924 -0.512075 -0.480788 -0.468796 -0.451157 -0.441261 -0.434675 -0.426961 -0.424893 -0.421812 -0.411719 -0.404766 -0.401244 -0.395614 -0.388335 -0.385050 -0.378195 -0.375399 -0.367325 -0.359060 -0.352297 -0.349206 -0.341192 -0.339900 -0.335228 -0.328210 -0.324571 -0.321645 -0.321227 -0.316192 -0.311291 -0.299524 -0.288307 -0.270941 -0.261348 -0.258547 -0.245118 -0.245039 -0.222059 -0.207397 -0.205097 -0.159984 -0.091570 -0.083190 -0.057270 -0.051976 -0.020019 -0.015721 0.010518 0.066832 0.072303 0.083720 0.087456 0.090500 0.097260 0.105755 0.108353 0.112027 0.112815 0.116820 0.119371 0.129433 0.135035 0.135470 0.138857 0.140357 0.146105 0.147596 0.153611 0.154202 0.159761 0.164975 0.174212 0.181029 0.184759 0.190226 0.191668 0.198202 0.198445 0.203386 0.207887 0.208209 0.219065 0.222397 0.228679 0.244431 0.248070 0.250916 0.256612 0.261266 0.270227 0.273876 0.280358 0.287606 0.291703 0.295665 0.299203 0.302739 0.306736 0.315802 0.323596 0.324900 0.328935 0.331876 0.337143 0.344819 0.347670 0.349002 0.349138 0.355056 0.361837 0.366585 0.367728 0.371371 0.377852 0.386918 0.387441 0.391526 0.394257 0.403028 0.405926 0.407810 0.411013 0.421925 0.424136 0.431881 0.437522 0.442050 0.449823 0.458865 0.469696 0.472223 0.483396 0.488487 0.497778 0.501429 0.518605 0.530850 0.537256 0.547013 0.552234 0.575380 0.582512 0.608075 0.612291 0.619369 0.624174 0.628336 0.636492 0.646282 0.660575 0.677768 0.682993 0.687373 0.689855 0.697122 0.725166 0.730779 0.742842 0.750731 0.784922 0.793485 0.805171 0.822219 0.837395 0.840317 0.867405 0.873618 0.888359 0.903134 0.913316 0.918127 0.930345 0.936854 0.946755 0.959072 0.977049 0.978004 0.985959 0.995245 1.006229 1.013771 1.024216 1.031339 1.049467 1.068341 1.074716 1.092377 1.108057 1.125385 1.128254 1.135767 1.139353 1.142588 1.174506 1.177798 1.208829 1.216537 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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 39 H 1S 2S 40 H 1S 2S 41 H 1S 2S 42 H 1S 2S 43 H 1S 2S 44 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 1 Cl 1S|2S|3S|4S|5S|6S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|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 N 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|39 H 1S|2S|40 H 1S|2S|41 H 1S|2S|42 H 1S|2S|43 H 1S|2S|44 H 1S|2S 0.74383 1.22402 0.97456 1.01045 1.08745 0.92822 1.78679 1.80209 1.79867 0.22866 0.22767 0.22778 0.71905 0.91158 0.86971 0.66440 0.96240 0.89119 1.13252 0.85919 0.97157 0.86267 1.03131 1.29332 1.05181 0.28046 0.44664 0.34424 1.15932 0.83089 0.83376 0.73623 0.98631 0.99387 1.05019 0.18030 0.16464 0.28669 1.15996 0.82997 0.90204 0.81165 0.85795 1.11131 0.88311 0.08219 0.17074 0.19559 1.15937 0.83099 0.83091 0.72215 1.08330 0.98449 0.94688 0.25327 0.17081 0.10169 1.17432 0.81411 0.73980 0.62505 0.93785 0.75716 0.94153 0.17029 0.06488 0.12929 1.17434 0.81390 0.75870 0.40006 0.86692 0.86668 0.84033 0.04277 0.07143 0.11020 1.17433 0.81372 0.75100 0.49254 0.86812 0.91806 0.82715 -0.04500 -0.09741 0.06330 1.17435 0.81420 0.73476 0.61965 0.90855 0.81510 0.90272 0.18022 0.07343 0.13447 1.17431 0.81377 0.74943 0.47922 0.87182 0.91046 0.83667 -0.05951 0.00053 0.07282 1.17420 0.81411 0.71887 0.72525 0.85404 0.95719 0.89167 0.07272 0.28286 0.17339 1.17447 0.81383 0.78373 0.24664 0.82741 0.89234 0.78879 0.09065 0.12939 0.14163 1.17441 0.81402 0.75628 0.38990 0.87007 0.83437 0.87137 -0.06205 -0.02557 -0.15130 1.17437 0.81393 0.75265 0.57160 0.88343 0.90887 0.82337 0.18469 0.02395 0.22210 1.17439 0.81398 0.75414 0.57798 0.88401 0.91215 0.81385 0.18992 0.04459 0.20131 1.17442 0.81409 0.75697 0.53575 0.85746 0.93976 0.80335 0.08041 0.14198 0.14004 1.17442 0.81413 0.75629 0.54020 0.85713 0.93505 0.81016 0.08450 0.08108 0.17115 1.17431 0.81434 0.73487 0.68410 0.93559 0.91306 0.82252 0.21907 0.20138 0.11846 1.17429 0.81434 0.73425 0.69138 0.84568 0.94363 0.88620 0.14047 0.21969 0.16410 1.17438 0.81402 0.75199 0.56456 0.89505 0.84543 0.87436 0.10944 0.22628 0.11306 1.17439 0.81405 0.75115 0.55848 0.88505 0.84063 0.88716 0.10842 0.19899 0.22419 1.17438 0.81407 0.75322 0.52908 0.88208 0.83501 0.89894 0.01108 0.12022 0.18768 1.17438 0.81408 0.75293 0.52512 0.90261 0.84960 0.86375 0.11403 0.18606 0.02451 1.17451 0.81398 0.75046 0.65396 0.77272 0.88061 0.87699 0.01388 0.12333 0.05812 0.51061 0.24663 0.50963 0.24094 0.51097 0.27917 0.51494 0.25661 0.51083 0.26678 0.50563 0.23697 0.51603 0.23164 0.50905 0.21175 0.51507 0.25064 0.51481 0.24688 0.51312 0.26384 0.51400 0.25781 0.50923 0.30132 0.50837 0.29820 0.51488 0.25378 0.51330 0.26459 0.51391 0.23092 0.51546 0.24516 0.51140 0.23287 0.51171 0.23272 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl O N N N 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 H H H H H H -0.058526 -0.273710 -0.222202 -0.004510 -0.083884 -0.354282 0.054673 0.234177 -0.357457 0.150487 -0.664301 0.111117 0.528484 -0.358980 -0.366316 -0.244230 -0.224107 -0.617710 -0.614041 -0.368569 -0.442505 -0.205768 -0.207066 -0.118562 0.242758 0.249431 0.209856 0.228448 0.222387 0.257401 0.252331 0.279195 0.234292 0.238309 0.223036 0.228188 0.189443 0.193426 0.231343 0.222106 0.255164 0.239381 0.255731 0.255562 0.00000 1.88903807e-01 -6.52116732e-01 -1.11031716e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4801 -1.6575 -2.8221 3.3079 -165.9861 -133.1263 -146.2025 2.3962 0.3496 1.1893 -17.5478 15.3120 2.2358 2.3962 0.3496 1.1893 269.1681 -24.6273 -64.2005 90.3669 44.6945 -66.4617 37.9333 10.2375 -20.1423 -45.6219 -11210.7625 -5060.9097 -1166.7205 -1873.9572 224.2745 -1781.3415 312.1571 122.1696 416.3245 -2416.5741 -1921.5694 -1034.2047 203.9040 124.7996 -633.4588 0 -1434.1694667 5.262E-9 7.097E-6 -13.0463641,11.3841316,1.6622325,1.7814947,0.2598914,0.8841886 C01 [X(C19H20Cl1N3O1)] 0.1889038 -0.6521167 -1.1103172 @ 0.000002544 0.000002301 0.000002338 -0.000019132 -0.000007799 -0.000014649 0.000010253 -0.000002642 0.000018511 -0.000021741 -0.000011413 -0.000014040 -0.000006196 -0.000008697 -0.000002715 0.000008541 -0.000006643 -0.000008916 -0.000001802 0.000023443 0.000007465 0.000003651 -0.000013197 0.000000813 -0.000010287 0.000017622 0.000015865 -0.000012021 -0.000008987 -0.000007548 0.000008248 0.000000479 -0.000005562 0.000030010 0.000026337 0.000009404 -0.000004140 -0.000003183 0.000001007 -0.000002401 0.000005076 -0.000002129 0.000003831 0.000004978 0.000002227 -0.000001795 -0.000002138 0.000000420 -0.000000177 -0.000002498 -0.000000314 0.000009580 0.000002598 -0.000000973 0.000001821 -0.000002832 0.000000217 0.000002567 0.000005095 0.000002432 -0.000002700 -0.000001642 0.000003108 0.000001582 0.000000678 0.000001197 0.000003061 0.000001631 0.000000725 -0.000007158 0.000000505 0.000007570 0.000000837 -0.000007906 -0.000000545 0.000005226 0.000001282 -0.000004565 0.000007294 -0.000008874 -0.000002774 -0.000000590 0.000000531 -0.000002073 -0.000004666 0.000001264 0.000000378 0.000000358 -0.000001262 0.000001015 -0.000000776 -0.000000511 0.000000667 0.000000555 -0.000001218 -0.000001015 -0.000001006 -0.000000743 0.000000972 0.000000020 -0.000001534 -0.000000378 -0.000001124 0.000000465 -0.000004654 -0.000002071 -0.000001483 -0.000001263 0.000000847 -0.000003346 -0.000001726 -0.000000468 -0.000004213 -0.000004799 0.000003928 0.000005042 -0.000001656 -0.000001268 -0.000002120 -0.000001693 0.000000562 0.000001229 0.000000942 -0.000000792 0.000001579 0.000000693 -0.000000182 0.000002073 0.000003112 -0.000002822 0.000000674 0.000002909 321.67579999999975 AuxInfo=1/0/N:18,19,16,17,14,15,20,21,22,23,9,6,11,13,24,8,10,7,12,1,4,5,3,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1/rA:44ClO1NN2NCC3C3CC3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4;s7;s5s6;s8;s7;s2s3s10;s11;s8;s10;s14;s15s16;s5;s5;s13;s13;s20;s21;s1s22s23;s6;s6;s9;s9;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2035 CBGUSER 000203096 EM64L-G09RevD.01 6-Nov-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 126 C1[X(C19H20ClN3O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 321.67579999999975 0 1 AuxInfo=1/0/N:18,19,16,17,14,15,20,21,22,23,9,6,11,13,24,8,10,7,12,1,4,5,3,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1/rA:44ClO1NN2NCC3C3CC3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4;s7;s5s6;s8;s7;s2s3s10;s11;s8;s10;s14;s15s16;s5;s5;s13;s13;s20;s21;s1s22s23;s6;s6;s9;s9;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16725.inp" -scrdir="/scratch/" chk=000203096-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 000203096 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 35 16 14 14 14 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 1 1 1 1 1 1 34.9688527 15.9949146 14.0030740 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 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 3 0 2 2 2 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 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000202 0.000048 0.080319 0.025870 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.361922e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 2025.6164091303 288 668 288 90 90 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 44 44 44 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.67579999999975 AuxInfo=1/0/N:18,19,16,17,14,15,20,21,22,23,9,6,11,13,24,8,10,7,12,1,4,5,3,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1/rA:44ClO1NN2NCC3C3CC3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4;s7;s5s6;s8;s7;s2s3s10;s11;s8;s10;s14;s15s16;s5;s5;s13;s13;s20;s21;s1s22s23;s6;s6;s9;s9;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 10.109435 0.000000 8.657252 2.343141 0.000000 7.706840 3.639781 1.387664 0.000000 11.775354 4.591553 3.800755 4.461744 0.000000 9.609072 2.811358 1.479626 2.409225 2.492717 0.000000 6.966531 4.136632 2.345710 1.337253 5.724744 3.650424 0.000000 7.268400 3.712699 2.788070 2.451525 6.448191 4.264960 1.459508 0.000000 10.731268 3.574219 2.500787 3.157229 1.478323 1.547880 4.346017 5.015783 0.000000 8.329839 2.439633 2.433880 2.852154 5.990062 3.813597 2.479102 1.432386 4.616854 0.000000 6.178701 5.650610 3.704901 2.409112 6.646890 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7.995872 5.187921 5.590865 9.036964 6.736446 4.353080 7.436432 2.822531 5.315274 7.500503 6.250436 7.289634 10.933805 11.120634 2.427080 2.425537 1.408431 1.407084 0.000000 9.153052 3.758912 2.103865 2.525943 2.749413 1.100875 3.831585 4.699850 2.176835 4.490319 4.743599 3.330813 5.531487 6.094470 5.753622 7.059845 6.918997 3.917181 3.614057 5.190250 6.935339 6.364297 7.866806 7.598756 0.000000 10.123084 2.375448 2.085543 3.284895 2.763245 1.100883 4.403156 4.750617 2.194959 4.003733 5.681224 2.558136 6.518596 6.153551 4.973443 6.807864 6.309751 4.207710 2.884065 6.203064 7.904684 7.355237 8.852442 8.589462 1.803416 0.000000 11.227173 3.173432 2.711524 3.537723 2.167448 2.186590 4.517691 4.907344 1.118595 4.328778 5.651366 3.160756 6.935131 6.220061 5.282784 6.902143 6.502592 2.969042 2.659488 7.131798 8.179738 8.483725 9.392134 9.502051 3.094578 2.557445 0.000000 10.372643 4.309942 2.745257 2.890947 2.111020 2.162252 4.019399 4.912045 1.105578 4.821774 4.770910 3.833796 6.059026 6.221188 6.059629 7.206486 7.141076 2.533146 3.390064 6.287627 7.297158 7.648878 8.507592 8.637013 2.470681 3.086804 1.794380 0.000000 6.631589 6.150970 4.382552 3.179354 7.219893 5.536784 2.164866 2.880221 5.876320 4.224352 1.106910 4.898215 2.165642 2.969050 5.263016 4.310518 5.299190 7.691667 8.318354 3.457575 2.637970 4.626870 4.048535 4.836691 5.603543 6.422292 6.021631 5.220594 0.000000 6.608647 5.979550 3.792962 2.408221 6.159188 4.603311 2.117437 3.473475 4.996803 4.588533 1.105886 4.765294 2.164653 4.120573 5.887679 5.517287 6.273102 6.614516 7.385628 2.950497 3.176531 4.247433 4.410892 4.816749 4.376346 5.587751 5.454464 4.267882 1.777790 0.000000 6.244837 5.858948 4.856402 4.115070 8.394201 6.296077 2.783648 2.186584 6.953979 3.453830 2.719917 4.708750 2.822537 1.093807 3.930760 2.167548 3.444235 9.154742 9.197373 3.748067 2.978157 4.582120 3.975340 4.655336 6.564164 6.878075 6.877710 6.628224 2.429547 3.813226 0.000000 9.862498 2.554347 4.069827 4.883430 7.017950 5.104713 4.638877 3.451325 5.823383 2.160266 6.030101 2.669406 6.635629 3.931281 1.094646 3.454257 2.190800 8.172958 6.970792 6.720611 7.537952 7.667605 8.403155 8.440708 5.953148 4.860277 5.263471 6.312379 6.255587 6.746619 5.025001 0.000000 7.651388 6.201542 6.132563 5.881236 9.739754 7.602052 4.702951 3.447031 8.290420 3.919429 5.117362 5.397645 5.176556 2.168162 3.437046 1.095465 2.183585 10.627350 10.242728 5.794034 5.220739 6.382984 5.866674 6.399503 8.103891 7.899587 7.948044 8.209935 4.818742 6.199966 2.493306 4.360506 0.000000 9.364049 4.973264 5.858699 6.186268 9.202211 7.162485 5.400194 3.941875 7.864951 3.438900 6.389944 4.666659 6.704566 3.442608 2.172101 2.185181 1.095128 10.242857 9.345384 7.018751 7.162910 7.729066 7.865294 8.111239 7.885264 7.131174 7.327411 8.106547 6.322494 7.358602 4.342671 2.534845 2.510678 0.000000 13.352478 6.668832 5.826909 6.267746 2.119135 4.549895 7.513929 8.371768 3.411015 8.024935 8.206068 6.743289 9.373291 9.730095 9.109678 10.625571 10.349852 1.105188 2.672988 9.376425 10.640898 10.619682 11.762433 11.730668 4.563068 4.838593 3.942588 3.569219 8.704260 7.530697 10.184557 9.063657 11.664748 11.216725 0.000000 12.046868 6.262963 4.922622 5.033309 2.122653 3.916653 6.193998 7.194168 2.691871 7.103974 6.694975 6.013191 7.918999 8.483251 8.308879 9.498404 9.424600 1.104361 3.401575 8.082283 9.112191 9.369132 10.280121 10.372617 3.867891 4.585420 3.361624 2.301537 7.122989 5.950434 8.810492 8.464267 10.488186 10.367992 1.786753 0.000000 13.226222 6.002968 5.294161 5.743338 2.181162 4.320424 6.833965 7.544505 2.831564 7.184485 7.581875 6.038141 8.919236 8.821346 8.182927 9.635972 9.352885 1.119831 2.795150 9.153628 10.114468 10.496717 11.353671 11.502759 4.681932 4.719737 2.920874 2.882822 7.891474 7.022466 9.303403 8.157572 10.639413 10.181671 1.797263 1.800943 0.000000 13.344745 4.536846 4.824588 5.840660 2.173466 3.744084 6.948578 7.283745 2.830661 6.464124 8.104446 5.103639 9.294004 8.620348 7.190762 9.162246 8.524857 2.776647 1.119342 9.281970 10.604689 10.554635 11.747250 11.701435 4.409665 3.475551 2.574365 3.717006 8.559047 7.816866 9.354956 6.843685 10.227870 9.202124 3.097166 3.800209 2.658381 0.000000 12.252738 3.808441 4.076720 5.204330 2.132346 2.823345 6.384960 6.738549 2.693383 5.883670 7.600738 4.411462 8.573015 8.131316 6.669464 8.700657 8.056777 3.406832 1.102945 8.311293 9.953659 9.472632 10.956709 10.718781 3.333799 2.197387 2.866534 3.751644 8.249601 7.357392 8.882143 6.323975 9.794533 8.767210 3.673448 4.236337 3.813748 1.794440 0.000000 13.442067 5.505101 5.433516 6.339872 2.120902 4.049365 7.599537 8.148976 3.411381 7.436601 8.639761 5.989822 9.687045 9.554741 8.303012 10.227006 9.667155 2.683523 1.104692 9.475777 11.055154 10.655319 12.095553 11.892455 4.297750 3.747607 3.720453 4.215180 9.253692 8.204472 10.217547 8.003661 11.314656 10.408128 2.431458 3.671440 3.132226 1.801734 1.783898 0.000000 4.966260 5.631569 3.847696 2.985376 6.836189 4.653001 2.810754 3.622414 5.815719 4.414241 2.764294 4.562603 2.178560 4.274078 5.549542 5.425723 5.980066 7.768416 7.749982 1.095724 3.431921 2.169571 3.923866 3.419219 4.209252 5.230862 6.384018 5.581490 3.818013 2.976901 4.209678 6.300123 6.133653 6.983948 8.527154 7.350014 8.406446 8.392546 7.326330 8.499256 0.000000 4.964223 8.063151 6.376738 5.151502 9.395163 7.555877 4.052234 4.473760 8.103182 5.903329 2.769271 6.801904 2.180914 3.943830 6.706015 5.062792 6.356699 9.896942 10.507992 3.434767 1.097162 3.921873 2.169021 3.417059 7.447998 8.378764 8.331641 7.459464 2.387357 3.369194 2.920009 7.780407 5.139753 7.244861 10.857224 9.253693 10.184623 10.834750 10.354073 11.405992 4.344022 0.000000 2.924534 7.727213 6.250703 5.482865 9.189117 7.010130 5.106591 5.589603 8.264944 6.399743 4.746368 6.756815 3.457565 5.762989 7.240700 6.676115 7.364882 10.143031 10.036274 2.184639 3.918611 1.093877 3.446898 2.177000 6.477468 7.434111 8.852249 8.059130 5.597359 5.045287 5.478147 7.996549 7.091378 8.207387 10.819418 9.697932 10.848354 10.745099 9.516402 10.707098 2.508457 5.015700 0.000000 2.924476 9.645253 8.058567 6.906032 11.223909 9.197432 5.882517 6.176455 10.007496 7.505862 4.749325 8.433272 3.459839 5.523682 8.162361 6.386121 7.675395 11.852158 12.291832 3.921981 2.187310 3.447797 1.093841 2.176871 8.928698 9.905745 10.345294 9.457060 4.738045 5.285875 4.563363 9.209507 6.253170 8.432192 12.736472 11.209157 12.277359 12.744382 12.004467 13.134207 5.017671 2.506905 4.345899 0.000000 C19H20ClN3O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 321.67579999999975 AuxInfo=1/0/N:18,19,16,17,14,15,20,21,22,23,9,6,11,13,24,8,10,7,12,1,4,5,3,2/E:(1,2)(7,8)(9,10)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,17.3,18.3,19.3,21.2,24.1/rA:44ClO1NN2NCC3C3CC3CC3C3C3C3C3C3CCC3C3C3C3C3HHHHHHHHHHHHHHHHHHHH/rB:;;s3;;s3;s4;s7;s5s6;s8;s7;s2s3s10;s11;s8;s10;s14;s15s16;s5;s5;s13;s13;s20;s21;s1s22s23;s6;s6;s9;s9;s11;s11;s14;s15;s16;s17;s18;s18;s18;s19;s19;s19;s20;s21;s22;s23;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.3254591 0.0993320 0.0837614 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= 17766 NPrTT= 89816 LenC2= 14575 LenP2D= 45026. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 288 RedAO= T EigKep= 6.28D-04 NBF= 288 NBsUse= 288 1.00D-06 EigRej= -1.00D+00 NBFU= 288 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= 268 269 269 270 270 MxSgAt= 44 MxSgA2= 44. 1 Closed 1 0 1 -1433.74087523788 -1433.10537467214 0.635500565733 -1433.65262142454 -0.547246752397 -1434.13655434623 -0.483932921689 -1434.12984022723 0.006714118999 -1434.15647033702 -0.026630109793 -1434.16886320773 -0.012392870710 -1434.16913683281 -0.000273625073 -1434.16925173643 -0.000114903622 -1434.16926519248 -0.000013456054 -1434.16944606840 -0.000180875923 -1434.16944499766 0.000001070745 -1434.16944674741 -0.000001749749 -1434.16944684308 -0.000000095673 -1434.16944693747 -0.000000094386 -1434.16944694455 -0.000000007081 -1434.16944694480 -0.000000000252 -1434.16944694484 -0.000000000040 -1434.16944694483 0.000000000014 -1434.16944694 19 1.428002625272e+03 -7.409946593691e+03 2.522158112344e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=878306578. IVT= 271402 IEndB= 271402 NGot= 939524096 MDV= 73286159 LenX= 73286159 LenY= 73202774 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= 41616 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= 44. Will process 45 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111111111 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= 939523364 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=878048271. 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= 41616 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 135 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 132 vectors produced by pass 0 Test12= 1.78D-14 1.00D-09 XBig12= 6.29D+02 9.74D+00. AX will form 132 AO Fock derivatives at one time. 132 vectors produced by pass 1 Test12= 1.78D-14 1.00D-09 XBig12= 2.22D+02 2.90D+00. 132 vectors produced by pass 2 Test12= 1.78D-14 1.00D-09 XBig12= 7.87D-01 7.69D-02. 132 vectors produced by pass 3 Test12= 1.78D-14 1.00D-09 XBig12= 5.16D-04 3.19D-03. 91 vectors produced by pass 4 Test12= 1.78D-14 1.00D-09 XBig12= 1.12D-07 2.85D-05. 11 vectors produced by pass 5 Test12= 1.78D-14 1.00D-09 XBig12= 2.09D-11 3.10D-07. 3 vectors produced by pass 6 Test12= 1.78D-14 1.00D-09 XBig12= 3.90D-15 5.35D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 633 with 135 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 244.71 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 322.769 -17.305 231.003 -20.609 1.303 180.351 560.781 -41.290 437.503 -85.888 2.403 366.866 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4995.300S Mon Nov 6 23:50:15 2017 -100.70490 -18.73869 -14.07959 -14.05108 -13.98953 -10.00799 -9.97230 -9.96200 -9.94375 -9.93709 -9.93372 -9.92968 -9.92921 -9.92843 -9.92775 -9.92731 -9.92641 -9.92508 -9.92355 -9.92314 -9.92135 -9.92025 -9.90967 -9.90640 -9.18391 -7.00965 -6.99596 -6.99563 -0.97241 -0.92676 -0.83568 -0.81697 -0.81064 -0.79006 -0.76883 -0.71936 -0.71693 -0.69863 -0.69610 -0.67781 -0.64264 -0.63383 -0.61672 -0.59667 -0.57578 -0.56990 -0.55559 -0.53582 -0.52293 -0.51208 -0.48079 -0.46879 -0.45116 -0.44126 -0.43467 -0.42696 -0.42490 -0.42181 -0.41172 -0.40476 -0.40124 -0.39561 -0.38834 -0.38505 -0.37819 -0.37540 -0.36732 -0.35906 -0.35229 -0.34920 -0.34119 -0.33990 -0.33523 -0.32821 -0.32457 -0.32165 -0.32123 -0.31619 -0.31130 -0.29953 -0.28830 -0.27093 -0.26135 -0.25855 -0.24511 -0.24504 -0.22205 -0.20740 -0.20509 -0.15999 -0.09157 -0.08319 -0.05726 -0.05197 -0.02001 -0.01572 0.01052 0.06682 0.07231 0.08372 0.08747 0.09052 0.09725 0.10575 0.10834 0.11203 0.11281 0.11682 0.11937 0.12943 0.13504 0.13547 0.13886 0.14036 0.14610 0.14760 0.15361 0.15420 0.15977 0.16497 0.17422 0.18104 0.18474 0.19023 0.19167 0.19820 0.19845 0.20339 0.20787 0.20822 0.21908 0.22238 0.22868 0.24445 0.24810 0.25097 0.25661 0.26127 0.27022 0.27394 0.28038 0.28762 0.29170 0.29566 0.29921 0.30274 0.30671 0.31581 0.32359 0.32490 0.32892 0.33188 0.33717 0.34484 0.34768 0.34902 0.34914 0.35507 0.36183 0.36658 0.36771 0.37138 0.37785 0.38693 0.38748 0.39155 0.39425 0.40305 0.40591 0.40784 0.41102 0.42191 0.42413 0.43189 0.43751 0.44203 0.44983 0.45886 0.46970 0.47223 0.48339 0.48849 0.49774 0.50141 0.51860 0.53085 0.53721 0.54703 0.55222 0.57538 0.58252 0.60806 0.61229 0.61934 0.62417 0.62833 0.63649 0.64627 0.66057 0.67779 0.68305 0.68736 0.68986 0.69712 0.72516 0.73075 0.74284 0.75072 0.78492 0.79348 0.80518 0.82222 0.83733 0.84029 0.86740 0.87361 0.88836 0.90314 0.91332 0.91813 0.93034 0.93685 0.94676 0.95908 0.97705 0.97799 0.98595 0.99526 1.00623 1.01377 1.02421 1.03133 1.04948 1.06830 1.07472 1.09238 1.10806 1.12538 1.12826 1.13580 1.13936 1.14258 1.17451 1.17782 1.20884 1.21655 1.22843 1.25157 1.26747 1.28623 1.30249 1.33258 1.36551 1.41760 1.44654 1.46388 1.47641 1.51726 1.55047 1.72257 5.87303 5.90393 5.90858 8.80143 22.25900 22.35534 22.48672 22.50555 22.50846 22.55679 22.56152 22.56610 22.59252 22.59825 22.61231 22.63183 22.64798 22.67087 22.68111 22.68596 22.71124 22.76352 22.77497 31.46367 31.52014 31.54239 41.57037 217.70259 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 Cl O N N N 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 H H H H H H -0.058507 -0.273716 -0.222307 -0.004443 -0.083911 -0.354371 0.054703 0.234260 -0.357309 0.150453 -0.664476 0.111164 0.528638 -0.358980 -0.366392 -0.244259 -0.224076 -0.617729 -0.614085 -0.368646 -0.442368 -0.205799 -0.207061 -0.118628 0.242799 0.249431 0.209837 0.228426 0.222397 0.257445 0.252310 0.279233 0.234299 0.238287 0.223047 0.228194 0.189442 0.193439 0.231360 0.222126 0.255195 0.239297 0.255714 0.255566 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 Cl O N N N C C C C C C C C C C C C C C C C C C C -0.058507 -0.273716 -0.222307 -0.004443 -0.083911 0.137859 0.054703 0.234260 0.080954 0.150453 -0.184634 0.111164 0.528638 -0.106670 -0.087159 -0.009960 0.014211 0.022954 0.032840 -0.113451 -0.203071 0.049914 0.048505 -0.118628 0.00000 -8.76516694e-02 3.68328843e-01 1.24542254e+00 3.22769300e+02 -1.73045864e+01 2.31003040e+02 -2.06090717e+01 1.30317226e+00 1.80350904e+02 -6.5678 -4.6090 -0.0017 0.0003 0.0005 5.4208 11.0835 18.9444 31.0940 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.0176 18.8995 31.0065 35.1594 36.7975 43.0975 84.0560 96.4931 110.3826 126.7994 175.0356 180.2435 213.6707 223.5922 238.5397 243.5262 259.8976 278.6892 296.8428 331.6043 336.3048 353.0672 369.8325 406.1609 409.9483 415.1940 419.3786 436.3547 472.1422 477.7099 481.6080 519.7662 547.1287 600.2127 611.4290 626.3630 663.9665 674.0477 684.1202 711.1199 739.7581 772.1355 785.5997 788.0177 796.8192 816.1140 830.1294 832.9784 838.6248 894.1113 912.7135 948.6509 965.7723 973.6637 978.0676 1000.5792 1009.8264 1021.9909 1025.0061 1031.3171 1038.0994 1060.6730 1069.3521 1073.1244 1091.4795 1101.6098 1107.6199 1121.1896 1144.7477 1175.7929 1184.2192 1188.7358 1198.3635 1202.3094 1221.1622 1267.6199 1271.0848 1279.8143 1288.4826 1297.1632 1313.5056 1314.6003 1333.2842 1347.2069 1377.1618 1377.7677 1397.5283 1401.1666 1423.3717 1433.0283 1441.6536 1447.1290 1456.1518 1462.7609 1469.3937 1476.6347 1476.9415 1478.6717 1482.4702 1486.9935 1516.5621 1564.1949 1587.6321 1600.0897 1601.2347 1616.9210 2853.9176 2864.8004 2879.1370 2992.9607 3018.6272 3029.7848 3037.9368 3048.7357 3054.1383 3077.7116 3089.6027 3121.9878 3126.7900 3135.6744 3138.2578 3150.2960 3163.7140 3167.1334 3170.5358 3172.9939 5.5351 4.3948 7.5525 4.2889 2.9891 4.7127 3.8689 3.1183 5.9056 4.7219 6.0663 3.3826 3.7430 1.1320 1.8923 3.1721 2.6279 3.1708 5.4231 4.3216 3.1168 2.5699 4.3335 3.8349 2.9389 2.9078 3.1511 3.7971 4.7438 3.4001 6.3386 4.6300 4.7128 5.2028 5.1459 6.9929 4.8968 4.8051 4.1476 4.5133 5.0122 2.5753 1.5877 2.0754 2.2556 3.2650 3.5041 1.3851 1.7092 1.5481 2.6284 1.7197 2.1588 1.4502 1.3860 4.2682 1.3462 2.6895 2.7688 2.3471 1.6034 2.6841 2.7717 2.5903 1.2933 1.8724 1.3957 2.0416 1.6537 1.1051 1.1275 1.2880 1.9605 2.6767 2.6518 2.2788 2.2566 1.5917 1.5257 1.8079 1.6346 1.3102 1.4553 3.4660 1.3346 6.1272 4.0273 4.2616 1.1404 2.3195 1.1477 1.1535 1.1428 1.0498 1.0577 1.3843 1.7023 2.2993 1.0928 1.0542 6.0768 7.6860 7.3617 7.4643 7.4474 6.5137 1.0572 1.0606 1.0651 1.0600 1.0729 1.0743 1.0891 1.1003 1.0580 1.1009 1.1002 1.0900 1.1064 1.0861 1.0895 1.0898 1.0947 1.0950 1.0962 1.1001 0.0003 0.0009 0.0043 0.0031 0.0024 0.0052 0.0161 0.0171 0.0424 0.0447 0.1095 0.0647 0.1007 0.0333 0.0634 0.1108 0.1046 0.1451 0.2815 0.2800 0.2077 0.1887 0.3492 0.3727 0.2910 0.2953 0.3265 0.4260 0.6230 0.4572 0.8662 0.7370 0.8312 1.1043 1.1334 1.6164 1.2719 1.2863 1.1437 1.3447 1.6161 0.9046 0.5773 0.7593 0.8438 1.2812 1.4227 0.5662 0.7082 0.7292 1.2900 0.9118 1.1863 0.8100 0.7812 2.5177 0.8088 1.6551 1.7139 1.4709 1.0181 1.7791 1.8674 1.7575 0.9078 1.3388 1.0088 1.5121 1.2768 0.9001 0.9316 1.0724 1.6588 2.2797 2.3299 2.1574 2.1481 1.5360 1.4924 1.7923 1.6616 1.3340 1.5243 3.7063 1.4913 6.8527 4.6343 4.9295 1.3613 2.8065 1.4054 1.4233 1.4277 1.3235 1.3455 1.7784 2.1878 2.9621 1.4150 1.3734 8.2347 11.0797 10.9327 11.2597 11.2504 10.0335 5.0734 5.1286 5.2018 5.5947 5.7599 5.8103 5.9220 6.0254 5.8148 6.1440 6.1876 6.2596 6.3734 6.2920 6.3222 6.3723 6.4559 6.4714 6.4926 6.5257 0.1092 0.1393 0.3550 0.2815 0.5242 2.5668 1.2436 0.4635 0.9155 0.6021 0.5005 0.6601 0.7033 0.6552 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