Gaussian 09 GINC-KIMIK2104 CBGUSER 000143973 EM64L-G09RevD.01 19-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 144.1284 0 1 AuxInfo=1/0/N:6,7,12,10,11,8,9,2,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:28CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s1;s4;s4;s5;s5;s8;s9;s10s11;s2;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21427.inp" -scrdir="/scratch/" chk=000143973.chk nprocshared=8 mem=21GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000143973 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 2 3 4 5 3 13 14 15 16 6 7 17 8 9 18 19 20 21 22 23 10 24 11 25 12 26 12 27 28 1.4851 1.4853 1.5271 1.4694 1.5006 1.0842 1.0839 1.084 1.0842 1.527 1.527 1.0986 1.4055 1.4054 1.0958 1.0952 1.0948 1.0942 1.0964 1.095 1.3949 1.0872 1.3949 1.0875 1.3949 1.086 1.3948 1.0861 1.0861 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 3 3 4 1 1 3 3 13 1 1 2 2 15 1 1 1 6 6 7 1 1 8 4 4 4 18 18 19 4 4 4 21 21 22 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 4 5 5 13 14 13 14 14 15 16 15 16 16 6 7 17 7 17 17 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 11 25 25 12 26 26 12 27 27 11 28 28 115.7965 120.9125 115.8319 120.8311 113.2148 119.3614 119.366 117.2244 117.5729 113.4452 119.3208 119.8632 117.5541 116.9352 113.3151 110.5812 110.5826 109.566 110.5882 107.724 107.7059 120.7526 120.7318 118.5156 110.0365 111.3127 112.6714 107.5317 106.9027 108.1569 112.9773 109.6176 111.6379 106.2986 108.8305 107.1837 120.7414 120.6533 118.5943 120.743 120.4625 118.7944 120.0012 120.0083 119.99 120.0029 120.0104 119.9867 119.9959 119.9997 120.0043 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 4 4 5 5 4 4 5 5 2 2 2 3 3 3 5 5 5 2 2 3 3 4 4 13 13 14 14 1 1 1 7 7 7 17 17 17 1 1 1 6 6 6 17 17 17 1 1 9 9 1 1 8 8 5 5 24 24 5 5 25 25 8 8 26 26 9 9 27 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 6 6 6 6 6 6 6 6 6 7 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 14 13 14 15 16 15 16 6 7 17 6 7 17 6 7 17 8 9 8 9 8 9 15 16 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 24 10 24 11 25 11 25 12 26 12 26 12 27 12 27 11 28 11 28 10 28 10 28 147.3257 0.145 4.223 -142.9577 -0.1965 -147.9683 142.834 -4.9378 152.6702 -84.4931 34.0779 84.3941 -152.7692 -34.1982 -61.4188 61.4179 179.9889 60.0015 -120.0004 132.1139 -47.8879 -83.971 96.0271 -140.7111 -0.7279 -0.0494 139.9338 -172.0416 -52.9336 68.7667 65.1249 -175.7671 -54.0668 -52.3348 66.7732 -171.5266 -72.3116 169.3459 50.738 50.5211 -67.8215 173.5707 167.9919 49.6494 -68.9585 179.995 -1.2336 -0.0032 178.7682 -179.995 -0.1389 0.0032 179.8593 -0.0046 179.7276 -178.8008 0.9314 0.0046 179.9705 -179.8539 0.1121 0.0124 179.9394 -179.7198 0.2072 -0.0124 -179.9394 -179.9784 0.0947 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 159 168 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5282 LenP2D= 18635. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 8.87D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00322 0.00357 0.00444 0.00632 0.01750 0.02048 0.02081 0.02107 0.02129 0.02157 0.02157 0.02158 0.02163 0.02290 0.02669 0.03212 0.03321 0.03622 0.03768 0.04206 0.04902 0.05052 0.05472 0.05528 0.05600 0.05637 0.10112 0.10655 0.11958 0.15680 0.15894 0.15999 0.16000 0.16000 0.16000 0.16000 0.16009 0.16010 0.16025 0.16124 0.16451 0.16688 0.17555 0.18081 0.18338 0.22002 0.22022 0.23652 0.24903 0.25242 0.29676 0.30019 0.30389 0.31578 0.32343 0.33998 0.34122 0.34221 0.34246 0.34314 0.34391 0.34701 0.35127 0.35255 0.35273 0.35289 0.35385 0.35494 0.35502 0.35524 0.36285 0.36546 0.41786 0.42042 0.45139 0.46255 0.46493 0.48336 RFO step: Lambda=-9.31424464D-08. 1 2 0.00092094 0.00000036 0.00000031 0.00000022 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 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 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 2.90550 2.90495 2.93347 2.86159 2.91178 2.06799 2.07004 2.07002 2.06792 2.92386 2.92352 2.10093 2.68251 2.68239 2.09008 2.08996 2.08882 2.08880 2.08999 2.08987 2.66996 2.07212 2.67001 2.07219 2.67288 2.07141 2.67283 2.07142 2.07107 2.02770 2.05853 2.02855 2.05882 2.03369 2.06769 2.05966 2.04734 2.05777 1.99942 2.06026 2.06788 2.05765 2.04688 1.99915 1.95804 1.95829 1.84845 1.93776 1.87783 1.87755 2.10959 2.10916 2.06426 1.93041 1.94228 1.93743 1.88603 1.88088 1.88461 1.93753 1.93030 1.94186 1.88076 1.88498 1.88625 2.11160 2.07750 2.09403 2.11181 2.07722 2.09411 2.09683 2.09219 2.09415 2.09664 2.09225 2.09429 2.08521 2.09895 2.09899 2.55881 0.01963 0.01951 -2.51968 -0.02074 -2.56074 2.52045 -0.01955 2.64093 -1.44664 0.59705 1.45572 -2.63185 -0.58816 -1.09424 1.10138 -3.13812 0.97970 -2.18203 2.18619 -0.97554 -1.55756 1.56389 -2.50155 -0.00055 0.00091 2.50190 -3.06334 -0.96671 1.13285 1.01308 3.10971 -1.07392 -1.03712 1.05952 -3.12411 -1.13124 3.06513 0.96857 1.07539 -1.01143 -3.10799 3.12575 1.03893 -1.05762 3.11757 -0.03461 -0.00439 3.12662 -3.11767 0.03451 0.00429 -3.12671 0.00052 3.13770 -3.13040 0.00678 -0.00031 -3.13730 3.13059 -0.00640 0.00355 3.13727 -3.13363 0.00009 -0.00365 -3.13737 3.13333 -0.00039 0.00002 0.00002 -0.00003 0.00006 0.00003 0.00002 0.00003 0.00003 0.00002 0.00000 0.00000 0.00005 -0.00002 0.00000 0.00000 0.00001 0.00002 0.00002 -0.00001 0.00002 0.00002 0.00001 0.00000 0.00001 0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 0.00005 0.00001 0.00004 -0.00007 0.00002 0.00000 0.00003 0.00000 -0.00004 0.00000 0.00002 0.00000 0.00003 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00002 -0.00002 0.00001 -0.00001 0.00000 0.00002 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00003 0.00000 0.00001 0.00004 0.00001 0.00004 -0.00004 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00002 -0.00003 0.00002 0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00013 -0.00013 0.00004 0.00005 0.00001 0.00002 0.00003 0.00003 0.00002 -0.00002 0.00002 -0.00001 -0.00003 0.00003 0.00006 0.00002 0.00002 0.00001 0.00007 0.00002 0.00001 0.00003 0.00000 0.00003 0.00003 0.00001 0.00004 0.00001 0.00001 0.00008 0.00014 0.00003 0.00004 -0.00019 0.00020 0.00009 0.00007 -0.00001 -0.00020 0.00004 0.00015 0.00003 0.00009 -0.00018 0.00007 0.00002 0.00001 -0.00003 -0.00002 -0.00005 0.00007 -0.00004 -0.00003 0.00000 0.00003 0.00000 -0.00007 -0.00001 0.00004 0.00000 0.00002 0.00003 -0.00001 0.00003 -0.00008 0.00003 0.00004 -0.00007 0.00003 0.00005 -0.00008 0.00001 -0.00004 0.00003 0.00000 -0.00002 0.00003 -0.00003 0.00001 0.00002 -0.00001 -0.00009 0.00003 -0.00005 0.00009 0.00014 -0.00017 -0.00013 0.00020 0.00023 0.00018 0.00010 0.00013 0.00008 0.00027 0.00030 0.00026 -0.00039 -0.00028 -0.00026 -0.00015 -0.00044 -0.00033 0.00023 0.00007 -0.00008 -0.00023 0.00123 0.00116 0.00124 0.00118 0.00111 0.00119 0.00127 0.00120 0.00128 -0.00091 -0.00091 -0.00084 -0.00083 -0.00083 -0.00076 -0.00090 -0.00090 -0.00084 0.00005 0.00015 -0.00005 0.00004 -0.00002 -0.00007 0.00009 0.00004 -0.00001 -0.00001 -0.00010 -0.00010 -0.00007 -0.00003 -0.00002 0.00002 0.00003 -0.00006 0.00003 -0.00006 0.00001 0.00010 -0.00003 0.00006 -0.00002 0.00004 -0.00010 0.00016 0.00013 0.00003 0.00005 0.00005 0.00002 0.00000 0.00001 0.00012 -0.00004 -0.00002 -0.00005 0.00000 0.00001 0.00003 -0.00008 0.00001 0.00006 -0.00001 0.00001 -0.00001 -0.00004 0.00001 0.00002 0.00001 -0.00001 0.00010 0.00014 0.00008 0.00013 -0.00029 0.00009 -0.00007 0.00023 0.00008 -0.00019 -0.00001 -0.00002 0.00002 0.00024 -0.00012 0.00009 -0.00016 0.00005 -0.00003 0.00003 0.00003 0.00000 -0.00006 0.00005 -0.00011 0.00000 0.00003 -0.00005 0.00016 -0.00002 -0.00005 -0.00003 -0.00007 0.00017 -0.00006 0.00005 -0.00003 -0.00001 0.00004 -0.00005 -0.00002 0.00007 0.00002 -0.00003 0.00002 0.00005 -0.00003 -0.00001 -0.00003 0.00002 0.00002 -0.00030 0.00006 -0.00012 0.00024 0.00008 0.00039 -0.00015 0.00016 -0.00003 -0.00012 -0.00014 -0.00014 -0.00024 -0.00026 -0.00006 -0.00015 -0.00018 -0.00068 -0.00116 -0.00053 -0.00101 -0.00063 -0.00111 -0.00003 0.00016 0.00008 0.00027 -0.00029 -0.00043 -0.00043 -0.00012 -0.00026 -0.00026 -0.00016 -0.00030 -0.00030 0.00026 0.00010 0.00010 0.00023 0.00007 0.00007 0.00028 0.00011 0.00011 -0.00029 -0.00029 0.00018 0.00018 0.00025 0.00037 -0.00022 -0.00010 -0.00002 -0.00004 -0.00002 -0.00004 0.00010 0.00001 -0.00002 -0.00011 -0.00011 0.00011 -0.00008 0.00013 0.00007 -0.00015 0.00015 -0.00006 -0.00014 -0.00009 -0.00006 0.00021 0.00014 0.00005 0.00008 0.00008 0.00004 -0.00002 0.00003 0.00011 -0.00007 0.00000 0.00001 0.00003 0.00004 0.00004 -0.00001 0.00004 0.00007 0.00002 0.00001 0.00001 -0.00001 0.00002 0.00006 0.00002 0.00001 0.00017 0.00027 0.00011 0.00017 -0.00048 0.00029 0.00002 0.00030 0.00007 -0.00040 0.00003 0.00012 0.00005 0.00034 -0.00030 0.00016 -0.00015 0.00006 -0.00006 0.00001 -0.00002 0.00007 -0.00010 0.00003 -0.00012 0.00003 0.00003 -0.00011 0.00015 0.00002 -0.00004 -0.00001 -0.00004 0.00016 -0.00003 -0.00003 0.00000 0.00003 -0.00003 -0.00003 0.00003 0.00000 0.00002 -0.00007 0.00005 0.00004 -0.00006 0.00001 -0.00006 0.00003 0.00003 -0.00031 -0.00003 -0.00009 0.00019 0.00017 0.00052 -0.00032 0.00003 0.00017 0.00010 0.00004 -0.00004 -0.00011 -0.00017 0.00022 0.00015 0.00008 -0.00107 -0.00144 -0.00078 -0.00116 -0.00107 -0.00144 0.00020 0.00023 0.00001 0.00004 0.00094 0.00074 0.00081 0.00105 0.00085 0.00093 0.00111 0.00091 0.00098 -0.00064 -0.00081 -0.00074 -0.00059 -0.00076 -0.00069 -0.00063 -0.00079 -0.00072 -0.00024 -0.00014 0.00013 0.00022 0.00023 0.00030 -0.00013 -0.00006 -0.00002 -0.00005 -0.00012 -0.00014 0.00003 -0.00002 -0.00004 -0.00009 -0.00008 0.00005 -0.00005 0.00008 0.00008 -0.00005 0.00012 -0.00001 2.90535 2.90486 2.93340 2.86180 2.91192 2.06805 2.07012 2.07010 2.06796 2.92384 2.92355 2.10104 2.68244 2.68239 2.09009 2.08998 2.08886 2.08884 2.08998 2.08991 2.67003 2.07214 2.67001 2.07221 2.67287 2.07143 2.67290 2.07144 2.07108 2.02787 2.05880 2.02866 2.05899 2.03321 2.06798 2.05968 2.04764 2.05784 1.99902 2.06029 2.06800 2.05770 2.04721 1.99885 1.95820 1.95815 1.84851 1.93770 1.87784 1.87753 2.10965 2.10907 2.06429 1.93030 1.94231 1.93747 1.88591 1.88103 1.88463 1.93749 1.93029 1.94182 1.88092 1.88495 1.88622 2.11160 2.07753 2.09401 2.11178 2.07725 2.09411 2.09686 2.09212 2.09420 2.09668 2.09219 2.09430 2.08515 2.09898 2.09903 2.55850 0.01960 0.01942 -2.51949 -0.02057 -2.56021 2.52012 -0.01952 2.64111 -1.44653 0.59709 1.45568 -2.63196 -0.58833 -1.09402 1.10153 -3.13804 0.97863 -2.18347 2.18541 -0.97670 -1.55863 1.56245 -2.50135 -0.00032 0.00092 2.50195 -3.06240 -0.96597 1.13366 1.01413 3.11057 -1.07299 -1.03601 1.06042 -3.12313 -1.13188 3.06432 0.96783 1.07480 -1.01219 -3.10867 3.12512 1.03814 -1.05835 3.11733 -0.03475 -0.00426 3.12684 -3.11744 0.03481 0.00416 -3.12677 0.00049 3.13764 -3.13051 0.00664 -0.00028 -3.13731 3.13055 -0.00649 0.00347 3.13732 -3.13368 0.00017 -0.00357 -3.13742 3.13346 -0.00040 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000016 0.004264 0.000921 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.566490e-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 1 1 1 1 2 2 2 3 3 4 4 4 5 5 6 6 6 7 7 7 8 8 9 9 10 10 11 11 12 2 3 4 5 3 13 14 15 16 6 7 17 8 9 18 19 20 21 22 23 10 24 11 25 12 26 12 27 28 1.5375 1.5372 1.5523 1.5143 1.5408 1.0943 1.0954 1.0954 1.0943 1.5472 1.5471 1.1118 1.4195 1.4195 1.106 1.106 1.1054 1.1053 1.106 1.1059 1.4129 1.0965 1.4129 1.0966 1.4144 1.0961 1.4144 1.0961 1.096 -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 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 2 2 3 3 4 1 1 3 3 13 1 1 2 2 15 1 1 1 6 6 7 1 1 8 4 4 4 18 18 19 4 4 4 21 21 22 5 5 10 5 5 11 8 8 12 9 9 12 10 10 11 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 4 5 4 5 5 13 14 13 14 14 15 16 15 16 16 6 7 17 7 17 17 8 9 9 18 19 20 19 20 20 21 22 23 22 23 23 10 24 24 11 25 25 12 26 26 12 27 27 11 28 28 116.1787 117.9451 116.2271 117.9618 116.5219 118.4699 118.0096 117.3041 117.9018 114.5585 118.0442 118.4809 117.8947 117.2775 114.5429 112.1874 112.202 105.9083 111.0252 107.5916 107.5759 120.8705 120.8462 118.2735 110.6046 111.2847 111.0068 108.0613 107.7667 107.98 111.0121 110.5979 111.2606 107.7596 108.0014 108.0739 120.9857 119.0322 119.9794 120.9978 119.0157 119.9837 120.1397 119.8738 119.986 120.1286 119.877 119.9939 119.4739 120.261 120.2635 -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 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 4 4 5 5 4 4 5 5 2 2 2 3 3 3 5 5 5 2 2 3 3 4 4 13 13 14 14 1 1 1 7 7 7 17 17 17 1 1 1 6 6 6 17 17 17 1 1 9 9 1 1 8 8 5 5 24 24 5 5 25 25 8 8 26 26 9 9 27 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 3 3 3 3 6 6 6 6 6 6 6 6 6 7 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 13 14 13 14 15 16 15 16 6 7 17 6 7 17 6 7 17 8 9 8 9 8 9 15 16 15 16 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 10 24 10 24 11 25 11 25 12 26 12 26 12 27 12 27 11 28 11 28 10 28 10 146.6093 1.1247 1.1178 -144.3668 -1.1882 -146.7195 144.411 -1.1204 151.3144 -82.8862 34.2086 83.4067 -150.7938 -33.6991 -62.6952 63.1042 -179.8011 56.1329 -125.0212 125.2597 -55.8944 -89.2415 89.6045 -143.3281 -0.0315 0.052 143.3486 -175.5165 -55.3882 64.9076 58.0451 178.1734 -61.5308 -59.4224 60.7059 -178.9983 -64.8151 175.6189 55.4953 61.6152 -57.9508 -178.0744 179.0923 59.5263 -60.5974 178.6234 -1.9829 -0.2515 179.1422 -178.6296 1.9773 0.2456 -179.1475 0.0295 179.7767 -179.3585 0.3887 -0.0177 -179.7538 179.3696 -0.3665 0.2032 179.7523 -179.5437 0.0054 -0.2091 -179.7581 179.5267 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 144.1284 AuxInfo=1/0/N:6,7,12,10,11,8,9,2,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:28CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s1;s4;s4;s5;s5;s8;s9;s10s11;s2;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.485140 0.000000 1.485269 1.500615 0.000000 1.527106 2.551789 2.552392 0.000000 1.469406 2.570406 2.569483 2.502046 0.000000 2.510599 3.817420 3.287429 1.526962 3.001006 0.000000 2.510683 3.287878 3.818333 1.527039 3.001067 2.510649 0.000000 2.499302 3.201879 3.721529 3.294952 1.405470 3.978106 3.129581 0.000000 2.498999 3.650759 3.116910 3.400994 1.405418 3.300160 4.113864 2.415891 0.000000 3.780976 4.519996 4.901265 4.537078 2.434195 4.938599 4.284866 1.394888 2.789663 0.000000 3.780779 4.848339 4.459571 4.614668 2.434169 4.410840 5.048732 2.789671 1.394888 2.415891 0.000000 4.280188 5.201756 5.200185 5.079794 2.810782 5.119032 5.119350 2.416031 2.415975 1.394889 1.394799 0.000000 2.227100 1.084155 2.217154 3.487064 2.790688 4.716341 3.998410 3.110227 3.837990 4.284700 4.838939 5.023000 0.000000 2.226951 1.083910 2.220918 2.715545 3.473362 4.127136 3.279785 3.969649 4.623891 5.338836 5.841699 6.139021 1.812554 0.000000 2.226622 2.220755 1.083973 2.715667 3.471907 3.277917 4.128027 4.664598 3.917939 5.873152 5.299594 6.136608 3.086615 2.503764 0.000000 2.232771 2.213908 1.084223 3.493377 2.798336 4.007651 4.721898 3.962757 2.966766 4.940016 4.183543 5.030278 2.487755 3.081613 1.811312 0.000000 2.159287 2.650434 2.651844 1.098556 3.436948 2.135363 2.135196 4.242890 4.321648 5.548785 5.609239 6.125341 3.706004 2.430850 2.432534 3.710149 0.000000 3.459618 4.631573 4.183526 2.163113 4.034542 1.095832 2.795697 4.877582 4.363323 5.820590 5.396951 6.045397 5.593602 4.737060 3.980264 4.980744 2.416983 0.000000 2.717923 3.936083 3.001182 2.178660 3.279520 1.095153 3.471997 4.496954 3.262258 5.423844 4.453968 5.406050 4.836467 4.331674 2.817326 3.561624 2.529603 1.767266 0.000000 2.863099 4.314644 3.849532 2.195192 2.786656 1.094788 2.747528 3.607159 2.856260 4.312789 3.707667 4.355144 5.054609 4.786569 4.070537 4.397391 3.069262 1.759837 1.773459 0.000000 2.896313 3.891456 4.343825 2.198515 2.828717 2.726292 1.094150 2.689620 3.801729 3.587009 4.481712 4.392302 4.437689 4.107236 4.804037 5.094397 3.067304 3.085263 3.739144 2.507174 0.000000 3.453552 4.162205 4.619295 2.158268 4.043401 2.812541 1.096386 4.189240 5.053210 5.267584 5.977681 6.069487 4.952551 3.949427 4.721001 5.589997 2.394110 2.653768 3.820804 3.154449 1.752870 0.000000 2.706941 2.997515 3.934427 2.182698 3.253357 3.472896 1.095046 3.099998 4.561372 4.324607 5.467941 5.370907 3.539573 2.828681 4.339685 4.831316 2.548778 3.819004 4.325214 3.743341 1.780376 1.763686 0.000000 2.730924 3.067447 3.982952 3.349143 2.171491 4.345691 2.842046 1.087177 3.410245 2.139921 3.876481 3.391507 2.927657 3.600147 4.871146 4.396542 4.151207 5.123301 4.986306 4.142377 2.566699 3.862965 2.462324 0.000000 2.727155 3.865237 2.912753 3.521762 2.169673 3.151743 4.552575 3.409380 1.087477 3.876965 2.142337 3.393195 4.205732 4.799159 3.501207 2.652460 4.283744 4.192387 2.759936 2.889449 4.403473 5.390496 5.100762 4.323327 0.000000 4.651860 5.234071 5.813230 5.321511 3.416512 5.820235 4.811181 2.154173 3.875691 1.086035 3.400002 2.153979 4.895273 5.956391 6.793461 5.888299 6.302903 6.625388 6.399492 5.186276 4.059524 5.731092 4.701653 2.458457 4.962978 0.000000 4.651621 5.733918 5.142941 5.437651 3.416524 5.007703 5.984003 3.875737 2.154221 3.400028 1.086066 2.153890 5.742568 6.744435 5.895797 4.734371 6.396385 5.950811 4.888455 4.270921 5.412637 6.857041 6.481175 4.962516 2.461926 4.296801 0.000000 5.366242 6.260213 6.258583 6.131148 3.896836 6.089888 6.090189 3.400218 3.400195 2.154099 2.154067 1.086055 6.016496 7.198503 7.195970 6.023606 7.189415 6.972631 6.371662 5.247190 5.281267 6.999553 6.335440 4.284474 4.286720 2.480767 2.480713 0.000000 1.4858011 0.7060044 0.6821885 -9.89492 -9.89270 -9.89254 -9.88478 -9.88454 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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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 H 1S|2S|14 H 1S|2S|15 H 1S|2S|16 H 1S|2S|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S 1.17411 0.81399 0.73588 0.42086 0.89611 0.86872 0.91800 -0.07264 -0.09534 0.04413 1.17413 0.81431 0.73028 0.60815 0.94352 0.91998 0.85951 0.25729 0.19593 0.11090 1.17413 0.81432 0.72961 0.60988 0.94443 0.90249 0.87799 0.25626 0.16425 0.14213 1.17432 0.81404 0.73110 0.55287 0.89512 0.86493 0.86813 0.15960 0.03259 -0.01929 1.17433 0.81382 0.75583 0.42203 0.91293 0.80051 0.90268 -0.13823 0.12628 -0.20473 1.17421 0.81426 0.72480 0.70040 0.92721 0.92139 0.87816 0.22995 0.23559 0.14268 1.17421 0.81426 0.72488 0.70173 0.92732 0.89445 0.90480 0.23480 0.19067 0.19388 1.17435 0.81395 0.75231 0.54092 0.92983 0.79403 0.91003 0.06434 0.22446 0.21515 1.17435 0.81395 0.75203 0.54611 0.92872 0.79852 0.90525 0.06983 0.24481 0.20107 1.17437 0.81409 0.75420 0.51392 0.92732 0.79421 0.90742 0.02987 0.23428 0.10747 1.17437 0.81410 0.75443 0.51165 0.92786 0.79204 0.90858 0.03444 0.20264 0.12980 1.17438 0.81413 0.75479 0.52021 0.93932 0.79323 0.89425 0.15098 0.19219 0.01296 0.51776 0.23680 0.51887 0.24455 0.51875 0.24790 0.51801 0.23742 0.52204 0.27401 0.51589 0.26917 0.51573 0.26499 0.51446 0.25176 0.51510 0.24597 0.51600 0.26582 0.51610 0.26512 0.52109 0.23344 0.52047 0.23433 0.52133 0.24865 0.52128 0.24908 0.52102 0.24784 0.3446 0.1399 -0.0320 0.3733 -68.4056 -75.6020 -70.7781 -0.3059 0.2347 2.8062 3.1896 -4.0067 0.8171 -0.3059 0.2347 2.8062 -30.5947 -8.2985 5.8980 -4.6269 4.0069 -1.8871 -11.9659 -4.8742 -1.2087 -4.6728 -1526.3432 -634.8625 -538.2044 -22.2618 9.2016 2.3905 -3.1941 9.2561 11.5691 -393.9586 -350.9260 -193.6987 16.1069 -8.6824 -6.1415 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 0 144.1284 AuxInfo=1/0/N:6,7,12,10,11,8,9,2,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:28CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s1;s4;s4;s5;s5;s8;s9;s10s11;s2;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.537523 0.000000 1.537231 1.540847 0.000000 1.552323 2.622900 2.623343 0.000000 1.514287 2.615186 2.615164 2.608085 0.000000 2.572487 3.917734 3.380844 1.547239 3.165337 0.000000 2.572559 3.375132 3.915701 1.547061 3.169414 2.550479 0.000000 2.552255 3.203947 3.744335 3.462369 1.419526 4.219516 3.409983 0.000000 2.551892 3.742582 3.201830 3.465085 1.419459 3.410483 4.229152 2.436969 0.000000 3.854014 4.549873 4.946215 4.712198 2.465030 5.201546 4.570589 1.412882 2.819556 0.000000 3.853879 4.945029 4.548348 4.714327 2.465141 4.568201 5.212074 2.819791 1.412906 2.443318 0.000000 4.367973 5.279073 5.278945 5.232798 2.853891 5.351191 5.358564 2.450241 2.450106 1.414425 1.414403 0.000000 2.272816 1.094336 2.262466 3.554393 2.794286 4.819570 4.088044 3.025325 3.915662 4.233270 4.910890 5.047112 0.000000 2.268439 1.095419 2.270211 2.769842 3.529041 4.201320 3.326507 3.998242 4.714718 5.389582 5.941983 6.228460 1.842273 0.000000 2.268563 2.270122 1.095409 2.771260 3.529425 3.336343 4.199330 4.716144 3.997303 5.943009 5.388891 6.228649 3.150029 2.565941 0.000000 2.272647 2.262127 1.094298 3.555167 2.794538 4.093944 4.818996 3.918516 3.022186 4.913079 4.230996 5.047223 2.544351 3.149893 1.842073 0.000000 2.142851 2.652363 2.650437 1.111763 3.506229 2.160957 2.160594 4.368866 4.368450 5.692355 5.692141 6.255665 3.715366 2.426714 2.423836 3.713207 0.000000 3.531120 4.745250 4.308944 2.195834 4.194408 1.106020 2.789679 5.118873 4.471034 6.083280 5.547887 6.272501 5.704362 4.826397 4.089302 5.100963 2.498557 0.000000 2.805551 4.047725 3.105116 2.204410 3.471338 1.105958 3.520063 4.739065 3.437048 5.698544 4.669207 5.674056 4.963468 4.407552 2.864106 3.674858 2.517195 1.790224 0.000000 2.876151 4.379804 3.889625 2.200441 2.901129 1.105357 2.823504 3.838529 2.889825 4.575270 3.812432 4.567869 5.117323 4.839158 4.083357 4.415555 3.093674 1.786392 1.788765 0.000000 2.875584 3.881875 4.378832 2.200342 2.904993 2.824218 1.105345 2.884156 3.852094 3.811492 4.589785 4.576221 4.406214 4.071425 4.839355 5.118304 3.093435 3.162967 3.846155 2.647499 0.000000 3.531113 4.304863 4.743785 2.195557 4.197009 2.788760 1.105976 4.468950 5.127186 5.548153 6.092343 6.277934 5.096512 4.081835 4.825151 5.704028 2.498712 2.570699 3.802626 3.160604 1.786265 0.000000 2.806089 3.097059 4.042541 2.203911 3.478821 3.519841 1.105911 3.444723 4.749762 4.680147 5.712007 5.687536 3.667894 2.849338 4.400500 4.960044 2.515689 3.802772 4.378381 3.845862 1.788960 1.790292 0.000000 2.750145 3.002064 3.961130 3.511827 2.174437 4.577980 3.151622 1.096517 3.429915 2.178731 3.916258 3.443260 2.753139 3.569724 4.885378 4.313804 4.269645 5.365777 5.200455 4.377654 2.777556 4.204083 2.850657 0.000000 2.749295 3.957906 2.997882 3.516307 2.174231 3.158785 4.589084 3.429853 1.096558 3.916064 2.178834 3.443230 4.309171 4.882910 3.567283 2.746622 4.268591 4.211929 2.847926 2.794711 4.394225 5.376370 5.209886 4.333954 0.000000 4.728336 5.247788 5.851112 5.517212 3.454288 6.110958 5.131636 2.177285 3.915674 1.096142 3.438264 2.179881 4.812102 5.993663 6.861456 5.849516 6.468188 6.922293 6.692737 5.489097 4.323855 6.067102 5.090067 2.506786 5.012161 0.000000 4.728058 5.849143 5.245340 5.520432 3.454376 5.131898 6.123571 3.915914 2.177347 3.438326 1.096148 2.179950 5.846168 6.859894 5.992253 4.808249 6.467808 6.069644 5.080088 4.329906 5.507164 6.933965 6.707125 5.012359 2.506959 4.346686 0.000000 5.463931 6.345461 6.345336 6.294863 3.949851 6.334866 6.342670 3.444430 3.444356 2.182684 2.182691 1.095964 6.047452 7.295971 7.296149 6.047567 7.333411 7.214636 6.653807 5.476697 5.485511 7.220563 6.668162 4.349916 4.349990 2.514566 2.514718 0.000000 1.4344163 0.6629972 0.6471188 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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 28 28 28 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= 5460 NPrTT= 27328 LenC2= 5270 LenP2D= 18465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.85D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -465.899968609940 -465.995166656254 -0.095198046314 -466.170736289671 -0.175569633417 -466.169945446870 0.000790842802 -466.176627602043 -0.006682155173 -466.176966710902 -0.000339108859 -466.176977177443 -0.000010466541 -466.176978340366 -0.000001162923 -466.177063508319 -0.000085167953 -466.177063837934 -0.000000329615 -466.177063826897 0.000000011037 -466.177063856164 -0.000000029267 -466.177063856939 -0.000000000775 -466.177063857013 -0.000000000074 -466.177063857027 -0.000000000015 -466.177063857036 -0.000000000009 -466.177063857 16 4.644456645864e+02 -2.482676388717e+03 8.513613383487e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 2818572288 MDV= 2750871237 LenX= 2750871237 LenY= 2750847692 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.35561036e-01 5.50519474e-02 -1.25711914e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 0.006891746 0.024399652 -0.009412326 0.006941785 -0.010358162 0.032502892 0.006495666 -0.027586498 -0.018889908 -0.007224846 0.006947852 -0.002025981 -0.011594377 -0.006003544 0.001628792 0.005684146 0.004345964 -0.006597461 0.008660101 0.009656020 0.001525830 0.001584262 0.000539713 0.006587481 0.002739800 -0.002084253 -0.005130952 -0.003616152 0.004353503 0.006971516 -0.004472987 -0.002186017 -0.008023730 -0.014000336 0.002540036 -0.001025411 -0.004772298 -0.002677684 0.004826311 0.006148655 0.004048376 0.003677694 0.006092534 0.000911947 -0.005054607 -0.005070165 -0.004541969 -0.002517315 0.005995954 -0.005522174 0.001992460 0.004403999 0.005325742 -0.003052588 0.000646521 -0.005369915 -0.004501227 -0.006480410 0.000621666 0.000985371 -0.006705386 -0.000359738 -0.000824436 0.004870516 0.005917887 -0.000646968 0.000029131 -0.001652256 0.006698601 0.005204159 0.000029845 0.003653917 0.005229708 -0.003055009 -0.002851952 -0.003186851 0.002915982 0.005304213 -0.003487479 -0.002067878 -0.005516669 -0.007007396 0.000910913 -0.000283547 0.032502892 0.007671079 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -466.188033892141 -466.188066769623 -0.000032877482 -466.188066581664 0.000000187959 -466.188066912739 -0.000000331075 -466.188066937469 -0.000000024731 -466.188066941307 -0.000000003838 -466.188066941342 -0.000000000035 -466.188066941370 -0.000000000028 -466.188066941365 0.000000000004 -466.188066941 9 4.635939374217e+02 -2.452628846866e+03 8.368628922857e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=69491764. IVT= 90046 IEndB= 90046 NGot= 2818572288 MDV= 2750871237 LenX= 2750871237 LenY= 2750847692 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= 11628 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 O O O O O O O O O O O O O O O O O O O O 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 -9.911521 -9.908505 -9.902852 -9.902239 -9.902063 -9.901802 -9.898536 -9.898512 -9.892627 -9.892538 -9.874760 -9.874739 -0.793731 -0.761767 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1.037637 1.044116 1.056203 1.086551 1.118242 1.126617 1.133450 1.158285 1.168526 1.186531 1.197029 1.199999 1.229008 1.264699 1.301141 1.330172 1.384937 1.412485 1.509325 22.330584 22.506593 22.561326 22.563406 22.580006 22.628715 22.643258 22.666627 22.692776 22.695618 22.707311 22.790331 15.957165 15.954711 15.959405 15.955870 15.955473 15.956422 15.953796 15.955032 15.957871 15.956113 15.956143 15.957325 1.424105 1.484617 1.375260 1.612577 1.601106 1.339657 1.491244 1.376769 1.361799 1.415074 1.183373 1.118914 1.081628 1.052176 1.352273 1.222027 1.009273 1.184844 1.138615 1.061874 1.009627 0.969075 1.325332 1.069268 1.243443 1.214515 1.286922 1.280003 1.253940 1.413137 1.138333 1.230841 1.421058 1.377413 1.125587 1.092275 1.449667 1.407104 1.117007 1.145742 1.141467 0.970662 1.059516 1.236685 1.155457 1.108676 1.156518 0.834467 1.193510 1.224825 1.000901 1.338517 1.176868 1.256556 1.258603 1.161972 1.132144 1.139776 1.170389 1.093255 1.513631 1.311552 1.394793 1.111074 1.427677 1.559607 1.454706 1.333758 1.425220 1.557165 1.230485 1.545615 1.745662 2.188559 1.705100 1.730198 1.935276 2.262006 2.066385 1.661072 2.406339 2.318291 2.431776 2.283625 2.229737 2.419467 2.291352 1.615162 1.846239 1.627151 1.851435 1.889299 2.152104 3.037200 2.051251 2.063306 2.091301 2.156344 2.289820 2.408580 1.999614 2.958839 2.894430 2.920094 2.969740 3.024348 2.935714 3.028404 3.179434 2.863626 3.091736 2.697856 2.653951 2.662727 2.563965 2.747773 2.603177 2.612047 2.543601 2.678164 2.529233 2.942588 2.882133 2.880197 2.672614 2.739802 2.968819 2.935576 57.412689 57.419669 57.408516 57.406550 57.403578 57.383465 57.392809 57.394390 57.398311 57.382055 57.394529 57.383256 4.635939374217D+02 PT859S 2017-07-19T06:22:01.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 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 0.296173 -0.614000 -0.615480 -0.073403 0.434547 -0.748647 -0.760987 -0.419360 -0.434638 -0.257136 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0.60012 0.60370 0.62597 0.64285 0.66834 0.69045 0.69864 0.74068 0.76841 0.82328 0.86216 0.90826 0.92720 0.93018 0.94187 0.96843 0.98170 0.98819 1.03764 1.04412 1.05620 1.08655 1.11824 1.12662 1.13345 1.15828 1.16853 1.18653 1.19703 1.20000 1.22901 1.26470 1.30114 1.33017 1.38494 1.41249 1.50933 22.33058 22.50659 22.56133 22.56341 22.58001 22.62871 22.64326 22.66663 22.69278 22.69562 22.70731 22.79033 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 O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -9.91152 -9.90851 -9.90285 -9.90224 -9.90206 -9.90180 -9.89854 -9.89851 -9.89263 -9.89254 -9.87476 -9.87474 -0.79373 -0.76177 -0.69916 -0.67090 -0.66884 -0.60696 -0.56257 -0.54502 -0.53181 -0.52543 -0.48679 -0.44946 -0.42236 -0.41878 -0.39654 -0.39383 -0.37996 -0.36765 -0.35553 -0.35436 -0.32771 -0.31825 -0.31529 -0.31472 -0.30191 -0.29132 -0.28906 -0.27220 -0.25332 -0.23556 -0.22112 -0.21163 -0.03432 -0.03320 0.07903 0.08867 0.09259 0.09846 0.09941 0.11022 0.11728 0.12575 0.13308 0.14049 0.14450 0.14535 0.15973 0.16240 0.16379 0.17062 0.18695 0.18887 0.20793 0.22208 0.22426 0.23206 0.23221 0.23560 0.25086 0.25753 0.27240 0.27878 0.28043 0.29905 0.30156 0.31203 0.31223 0.31823 0.31948 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1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 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 1 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 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0.06286 0.24779 0.19321 1.17441 0.81413 0.75441 0.52446 0.91739 0.77816 0.90917 0.02976 0.24080 0.09820 1.17441 0.81413 0.75440 0.52447 0.91759 0.77689 0.91023 0.03158 0.21892 0.11830 1.17442 0.81417 0.75466 0.53434 0.93250 0.77790 0.89230 0.14611 0.21258 0.00259 0.51313 0.25007 0.51363 0.25913 0.51363 0.25918 0.51316 0.24991 0.51707 0.29628 0.51123 0.27784 0.51130 0.27346 0.51041 0.25961 0.51047 0.25934 0.51125 0.27778 0.51133 0.27330 0.51608 0.24519 0.51605 0.24542 0.51647 0.25963 0.51646 0.25960 0.51616 0.25708 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 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 0.235412 -0.575975 -0.576593 -0.051727 0.416381 -0.733702 -0.734018 -0.417907 -0.417857 -0.240892 -0.240936 -0.241573 0.236806 0.227245 0.227192 0.236930 0.186651 0.210932 0.215238 0.229988 0.230194 0.210972 0.215373 0.238728 0.238529 0.223906 0.223940 0.226762 0.00000 1.11622141e-01 4.77945288e-02 -1.79387840e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.2837 0.1215 -0.0456 0.3120 -68.2856 -76.5525 -70.4708 -0.1104 0.0364 2.5807 3.4840 -4.7828 1.2988 -0.1104 0.0364 2.5807 -31.1454 -6.8075 5.6134 -2.2773 4.4909 -1.9037 -11.7353 -4.6539 -2.4102 -4.0969 -1620.1182 -644.2946 -567.8834 -42.5084 17.3011 -14.1025 8.3762 18.9253 23.1036 -416.7419 -369.0731 -203.5953 20.0571 -6.7772 -12.4357 0 -466.1880669 4.03E-9 2.725E-5 2.5902945,-3.5559259,0.9656314,-0.0820444,0.027062,1.9187188 C01 [X(C12H16)] 0.1116221 0.0477945 -0.0179388 @ 0.000093852 -0.000064576 0.000047473 -0.000030123 0.000017503 -0.000040961 -0.000020327 0.000018947 0.000019885 -0.000081342 0.000003279 -0.000040573 -0.000097899 0.000058452 0.000001322 -0.000002876 0.000021221 0.000000718 0.000013962 0.000031080 -0.000014559 0.000036874 -0.000007846 -0.000011965 0.000015147 0.000017120 -0.000021295 -0.000019270 0.000007384 -0.000028169 0.000017582 0.000005127 0.000004464 -0.000024178 0.000012530 0.000017348 0.000015587 -0.000001909 0.000054167 0.000008260 0.000000437 0.000043950 0.000011981 -0.000025577 -0.000026022 0.000004788 -0.000022181 -0.000034817 0.000043525 -0.000021064 0.000008382 0.000022863 -0.000018244 0.000006703 0.000004270 -0.000011922 -0.000007223 -0.000018098 -0.000007856 0.000003738 -0.000021279 -0.000009512 0.000001366 0.000016706 -0.000022505 0.000001949 -0.000002961 -0.000011365 0.000015982 0.000005646 0.000007675 0.000007556 0.000005223 -0.000003890 -0.000002994 0.000002834 0.000011029 0.000010420 0.000000636 0.000003590 -0.000012655 -0.000001382 0.000013073 -0.000004190 144.1284 AuxInfo=1/0/N:6,7,12,10,11,8,9,2,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:28CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s1;s4;s4;s5;s5;s8;s9;s10s11;s2;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000143973 EM64L-G09RevD.01 19-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 78 C1[X(C12H16)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 144.1284 0 1 AuxInfo=1/0/N:6,7,12,10,11,8,9,2,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:28CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s1;s4;s4;s5;s5;s8;s9;s10s11;s2;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16603.inp" -scrdir="/scratch/" chk=000143973-Freq.chk nprocshared=4 mem=3GB #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 000143973 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 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000191 0.000053 0.026768 0.005520 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.902785e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 685.9839594679 152 352 152 44 44 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 28 28 28 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 0 144.1284 AuxInfo=1/0/N:6,7,12,10,11,8,9,2,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:28CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s1;s4;s4;s5;s5;s8;s9;s10s11;s2;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.537523 0.000000 1.537231 1.540847 0.000000 1.552324 2.622900 2.623343 0.000000 1.514287 2.615186 2.615164 2.608085 0.000000 2.572487 3.917733 3.380844 1.547239 3.165337 0.000000 2.572560 3.375132 3.915701 1.547061 3.169414 2.550480 0.000000 2.552255 3.203947 3.744335 3.462370 1.419526 4.219516 3.409983 0.000000 2.551891 3.742582 3.201830 3.465086 1.419459 3.410482 4.229152 2.436969 0.000000 3.854015 4.549874 4.946215 4.712199 2.465031 5.201546 4.570589 1.412882 2.819556 0.000000 3.853878 4.945029 4.548348 4.714327 2.465140 4.568201 5.212074 2.819790 1.412907 2.443318 0.000000 4.367973 5.279073 5.278945 5.232799 2.853891 5.351191 5.358565 2.450241 2.450107 1.414426 1.414402 0.000000 2.272816 1.094336 2.262465 3.554394 2.794285 4.819569 4.088044 3.025325 3.915661 4.233270 4.910890 5.047112 0.000000 2.268440 1.095419 2.270211 2.769842 3.529041 4.201320 3.326508 3.998243 4.714718 5.389582 5.941983 6.228460 1.842273 0.000000 2.268563 2.270122 1.095409 2.771260 3.529424 3.336343 4.199331 4.716144 3.997302 5.943010 5.388890 6.228649 3.150029 2.565941 0.000000 2.272646 2.262127 1.094298 3.555167 2.794538 4.093943 4.818996 3.918516 3.022185 4.913079 4.230995 5.047222 2.544350 3.149893 1.842073 0.000000 2.142851 2.652362 2.650438 1.111762 3.506229 2.160956 2.160594 4.368866 4.368449 5.692355 5.692140 6.255665 3.715366 2.426715 2.423837 3.713207 0.000000 3.531120 4.745249 4.308943 2.195833 4.194408 1.106020 2.789679 5.118873 4.471033 6.083280 5.547886 6.272500 5.704362 4.826397 4.089302 5.100963 2.498557 0.000000 2.805551 4.047724 3.105115 2.204409 3.471337 1.105958 3.520062 4.739064 3.437047 5.698544 4.669206 5.674056 4.963467 4.407552 2.864106 3.674858 2.517195 1.790224 0.000000 2.876151 4.379803 3.889625 2.200441 2.901128 1.105358 2.823504 3.838529 2.889824 4.575270 3.812431 4.567869 5.117323 4.839158 4.083357 4.415554 3.093673 1.786392 1.788765 0.000000 2.875584 3.881875 4.378831 2.200342 2.904993 2.824218 1.105345 2.884155 3.852094 3.811491 4.589784 4.576221 4.406214 4.071425 4.839355 5.118304 3.093435 3.162967 3.846155 2.647499 0.000000 3.531113 4.304862 4.743785 2.195556 4.197009 2.788760 1.105975 4.468950 5.127186 5.548153 6.092342 6.277934 5.096512 4.081835 4.825151 5.704028 2.498712 2.570699 3.802625 3.160605 1.786266 0.000000 2.806089 3.097058 4.042541 2.203911 3.478822 3.519842 1.105912 3.444723 4.749762 4.680147 5.712006 5.687536 3.667893 2.849338 4.400500 4.960043 2.515689 3.802772 4.378381 3.845863 1.788961 1.790292 0.000000 2.750145 3.002064 3.961129 3.511827 2.174437 4.577980 3.151622 1.096517 3.429915 2.178731 3.916257 3.443260 2.753139 3.569724 4.885378 4.313804 4.269645 5.365776 5.200454 4.377653 2.777555 4.204083 2.850657 0.000000 2.749295 3.957906 2.997881 3.516308 2.174231 3.158785 4.589084 3.429852 1.096557 3.916065 2.178834 3.443229 4.309170 4.882910 3.567282 2.746622 4.268591 4.211929 2.847926 2.794711 4.394224 5.376370 5.209886 4.333954 0.000000 4.728336 5.247788 5.851112 5.517213 3.454289 6.110958 5.131636 2.177285 3.915674 1.096142 3.438263 2.179881 4.812102 5.993663 6.861456 5.849515 6.468188 6.922293 6.692737 5.489097 4.323854 6.067102 5.090068 2.506786 5.012161 0.000000 4.728058 5.849143 5.245340 5.520433 3.454376 5.131898 6.123571 3.915914 2.177347 3.438326 1.096149 2.179950 5.846168 6.859894 5.992253 4.808249 6.467808 6.069643 5.080087 4.329906 5.507163 6.933965 6.707126 5.012359 2.506959 4.346687 0.000000 5.463931 6.345460 6.345335 6.294864 3.949850 6.334865 6.342670 3.444430 3.444356 2.182684 2.182690 1.095964 6.047451 7.295970 7.296148 6.047566 7.333410 7.214635 6.653806 5.476696 5.485511 7.220563 6.668162 4.349916 4.349989 2.514566 2.514718 0.000000 C12H16 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 0 144.1284 AuxInfo=1/0/N:6,7,12,10,11,8,9,2,3,4,5,1/E:(1,2)(4,5)(6,7)(8,9)/CRV:3.3,4.3,5.3,6.3,7.3,11.3/rA:28CCCCC3CCC3C3C3C3C3HHHHHHHHHHHHHHHH/rB:s1;s1s2;s1;s1;s4;s4;s5;s5;s8;s9;s10s11;s2;s2;s3;s3;s4;s6;s6;s6;s7;s7;s7;s8;s9;s10;s11;s12;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4344164 0.6629972 0.6471188 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= 5460 NPrTT= 27328 LenC2= 5270 LenP2D= 18465. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 152 RedAO= T EigKep= 9.85D-04 NBF= 152 NBsUse= 152 1.00D-06 EigRej= -1.00D+00 NBFU= 152 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= 151 151 151 151 151 MxSgAt= 28 MxSgA2= 28. 1 Closed 1 0 1 -465.936893826702 -466.025499184215 -0.088605357512 -466.185124740877 -0.159625556662 -466.182719242582 0.002405498295 -466.187762489682 -0.005043247101 -466.187965015361 -0.000202525679 -466.187973195764 -0.000008180402 -466.188072298089 -0.000099102326 -466.188072550443 -0.000000252354 -466.188072573198 -0.000000022755 -466.188072638853 -0.000000065656 -466.188072640547 -0.000000001693 -466.188072640744 -0.000000000198 -466.188072640793 -0.000000000049 -466.188072640796 -0.000000000003 -466.188072641 15 4.635938953712e+02 -2.452628708052e+03 8.368627805725e+02 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=69491716. IVT= 89998 IEndB= 89998 NGot= 402653184 MDV= 334952181 LenX= 334952181 LenY= 334928636 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= 11628 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= 28. Will process 29 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111 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= 402652748 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=69409906. 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= 11628 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 5.46D-15 1.15D-09 XBig12= 2.15D+02 8.91D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 5.46D-15 1.15D-09 XBig12= 3.65D+01 1.40D+00. 84 vectors produced by pass 2 Test12= 5.46D-15 1.15D-09 XBig12= 1.38D-01 7.02D-02. 84 vectors produced by pass 3 Test12= 5.46D-15 1.15D-09 XBig12= 3.12D-05 7.45D-04. 41 vectors produced by pass 4 Test12= 5.46D-15 1.15D-09 XBig12= 1.22D-08 1.59D-05. 3 vectors produced by pass 5 Test12= 5.46D-15 1.15D-09 XBig12= 9.10D-13 9.60D-08. 1 vectors produced by pass 6 Test12= 5.46D-15 1.15D-09 XBig12= 5.59D-16 2.79D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 381 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 121.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 146.727 9.594 94.648 -0.204 0.601 123.164 250.373 25.958 144.591 -0.539 1.999 242.425 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1209.300S 2017-07-19T06:28:03.000+02:00 -9.91152 -9.90851 -9.90285 -9.90224 -9.90207 -9.90181 -9.89854 -9.89852 -9.89263 -9.89254 -9.87476 -9.87474 -0.79373 -0.76176 -0.69916 -0.67091 -0.66884 -0.60696 -0.56257 -0.54502 -0.53181 -0.52543 -0.48679 -0.44946 -0.42236 -0.41878 -0.39654 -0.39383 -0.37996 -0.36765 -0.35554 -0.35436 -0.32771 -0.31825 -0.31529 -0.31472 -0.30191 -0.29132 -0.28906 -0.27220 -0.25331 -0.23556 -0.22112 -0.21163 -0.03432 -0.03320 0.07903 0.08867 0.09259 0.09846 0.09941 0.11023 0.11728 0.12575 0.13308 0.14049 0.14450 0.14536 0.15972 0.16240 0.16379 0.17062 0.18695 0.18887 0.20793 0.22208 0.22425 0.23206 0.23221 0.23560 0.25085 0.25752 0.27240 0.27872 0.28043 0.29904 0.30156 0.31203 0.31221 0.31823 0.31947 0.33305 0.34983 0.35804 0.37370 0.37952 0.38346 0.39435 0.41383 0.41467 0.42020 0.42114 0.43153 0.43573 0.46595 0.46897 0.47109 0.48372 0.48883 0.51906 0.52585 0.56206 0.58887 0.60012 0.60369 0.62598 0.64285 0.66833 0.69046 0.69861 0.74066 0.76838 0.82327 0.86216 0.90824 0.92718 0.93018 0.94186 0.96842 0.98171 0.98818 1.03763 1.04411 1.05620 1.08653 1.11823 1.12662 1.13343 1.15829 1.16853 1.18653 1.19702 1.20000 1.22900 1.26470 1.30114 1.33017 1.38493 1.41249 1.50932 22.33058 22.50659 22.56133 22.56340 22.58000 22.62872 22.64326 22.66663 22.69277 22.69562 22.70731 22.79033 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 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 0.235308 -0.575911 -0.576616 -0.051507 0.416161 -0.733763 -0.734135 -0.417812 -0.417739 -0.240900 -0.240949 -0.241565 0.236809 0.227237 0.227229 0.236915 0.186621 0.210940 0.215241 0.229989 0.230220 0.210990 0.215391 0.238744 0.238507 0.223907 0.223928 0.226759 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 C C C C C C C C C C C C 0.235308 -0.111866 -0.112472 0.135114 0.416161 -0.077593 -0.077534 -0.179068 -0.179231 -0.016993 -0.017021 -0.014805 0.00000 1.14422603e-01 -4.45862970e-02 9.96882015e-04 1.46726818e+02 9.59444230e+00 9.46476488e+01 -2.03585241e-01 6.01248645e-01 1.23163792e+02 -17.7450 -7.7944 -0.0006 -0.0005 -0.0004 11.3700 39.2809 84.7555 93.5855 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 38.9848 84.6838 93.5751 166.9915 215.2809 221.5704 232.2844 256.1194 268.7588 337.5786 351.5824 406.4596 436.0172 460.9501 540.7952 550.9741 616.4749 671.1298 707.0034 768.8920 779.2996 825.2533 854.9351 887.8102 908.1801 917.9003 919.7565 930.0911 945.7166 961.3742 976.6985 991.3781 993.0692 1022.8832 1048.6297 1059.2790 1071.7924 1083.3076 1124.2972 1131.9359 1164.1172 1167.2762 1170.8020 1185.5851 1250.7996 1290.4925 1304.6534 1313.6480 1367.6469 1372.2297 1373.2382 1390.3057 1431.4717 1446.9719 1464.5402 1472.2353 1472.5143 1477.0433 1485.6407 1489.5554 1585.3143 1611.5181 2951.4232 2971.4983 2974.5365 3064.6002 3068.8593 3070.8255 3076.2864 3084.5604 3094.4634 3117.6306 3121.9261 3134.9894 3143.7928 3160.7079 3182.2140 3198.4837 3.3536 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