Gaussian 09 GINC-KIMIK2133 CBGUSER 000087183 EM64L-G09RevD.01 16-Jun-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 270.17549999999983 0 1 AuxInfo=1/0/N:21,16,19,20,14,15,17,18,8,9,11,12,7,6,10,13,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,19.1,20.1/rA:36OOO1O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s7;s2s3s6;s1;s11;s1s4s5;s8;s9;s14s15;s12;s12;s17;s18;s19s20;s6;s5;s8;s9;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-19879.inp" -scrdir="/scratch/" chk=000087183.chk nprocshared=8 mem=31GB #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 000087183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 11 12 12 14 14 15 15 16 17 17 18 18 19 19 20 20 21 11 13 10 36 10 13 6 13 23 7 10 22 8 9 14 24 15 25 12 26 27 17 18 16 28 16 29 30 19 31 20 32 21 33 21 34 35 1.4321 1.3666 1.3552 0.9809 1.2252 1.2267 1.4448 1.3789 1.0161 1.5105 1.5188 1.0982 1.3857 1.3854 1.3948 1.0861 1.3948 1.0859 1.5005 1.0973 1.0971 1.3906 1.3904 1.3948 1.086 1.3949 1.0862 1.086 1.3949 1.0865 1.395 1.0865 1.3948 1.086 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 10 6 6 13 5 5 5 7 7 10 6 6 8 7 7 14 7 7 15 2 2 3 1 1 1 12 12 26 11 11 17 1 1 4 8 8 16 9 9 16 14 14 15 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 19 19 19 20 20 20 21 21 21 13 36 13 23 23 7 10 22 10 22 22 8 9 9 14 24 24 15 25 25 3 6 6 12 26 27 26 27 27 17 18 18 4 5 5 16 28 28 16 29 29 15 30 30 19 31 31 20 32 32 21 33 33 21 34 34 20 35 35 115.8468 111.9498 123.7221 118.5696 117.707 111.4361 111.3672 106.18 112.1548 109.3481 106.013 119.3115 119.3318 121.3567 119.3193 121.2532 119.4273 119.3205 122.226 118.4458 122.8503 113.1008 123.9985 109.0455 109.6986 109.7062 110.2241 110.2186 107.935 119.6719 119.6875 120.6406 124.5842 109.6819 125.7339 119.9996 120.0106 119.9898 120.003 120.025 119.9715 120.0008 120.0013 119.9979 119.6781 120.9316 119.3902 119.6754 120.9364 119.3881 120.0039 120.0039 119.9922 120.0051 120.0009 119.994 119.997 120.0014 120.0016 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 13 11 11 36 36 13 13 13 23 23 23 6 6 23 23 5 5 10 10 22 22 5 5 7 7 22 22 6 6 9 9 6 6 8 8 7 7 24 24 7 7 25 25 1 1 26 26 27 27 11 11 18 18 11 11 17 17 8 8 28 28 9 9 29 29 12 12 31 31 12 12 32 32 17 17 33 33 18 18 34 34 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 11 11 11 13 13 10 10 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 26 27 4 5 3 6 7 10 22 7 10 22 1 4 1 4 8 9 8 9 8 9 2 3 2 3 2 3 14 24 14 24 15 25 15 25 16 28 16 28 16 29 16 29 17 18 17 18 17 18 19 31 19 31 20 32 20 32 15 30 15 30 14 30 14 30 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 35 -179.996 59.2043 -59.1982 -0.0059 -179.9931 0.9019 178.413 -89.5565 144.3825 29.4249 90.0097 -36.0512 -151.0089 -179.9987 0.0143 0.4316 -179.5555 144.4039 -35.6255 -89.9705 90.0002 27.3294 -152.7 8.6174 -173.9047 -117.046 60.432 123.6784 -58.8437 179.9843 0.0844 0.0142 -179.8857 -179.9791 -1.0038 -0.009 178.9663 -0.011 -179.9641 179.8907 -0.0623 0.0006 179.7622 -179.0135 0.7481 -89.9762 90.0007 30.5014 -149.5218 149.5402 -30.4829 179.9941 0.1214 0.0175 -179.8553 -179.9879 -0.1237 -0.0112 179.8529 0.0029 -179.9312 179.9559 0.0218 0.0024 179.9365 -179.7594 0.1747 -0.0188 -179.9692 179.856 -0.0944 0.0062 179.9554 -179.86 0.0892 0.0139 -179.9686 179.9643 -0.0182 -0.0077 179.9749 -179.9568 0.0257 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 189 216 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10184 LenP2D= 32231. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 9.49D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 35 out of a maximum of 189 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00116 0.00190 0.00384 0.00609 0.00775 0.00871 0.01612 0.01634 0.01709 0.02086 0.02155 0.02158 0.02158 0.02160 0.02161 0.02163 0.02166 0.02175 0.02189 0.02203 0.02220 0.02231 0.02244 0.02270 0.02280 0.02370 0.03241 0.04400 0.05458 0.06408 0.06643 0.06767 0.06918 0.07784 0.11810 0.14238 0.15169 0.15613 0.15695 0.15969 0.15994 0.16001 0.16001 0.16008 0.16029 0.16044 0.16070 0.16167 0.18089 0.19889 0.21816 0.21993 0.22014 0.22058 0.22499 0.23189 0.23429 0.23753 0.24353 0.25045 0.25757 0.26947 0.27771 0.29328 0.30952 0.32226 0.33587 0.33923 0.34275 0.34668 0.35216 0.35258 0.35267 0.35272 0.35274 0.35279 0.35282 0.35312 0.35433 0.35767 0.38076 0.39146 0.40288 0.42670 0.42771 0.42914 0.43198 0.45074 0.46023 0.46417 0.46522 0.46748 0.47327 0.47956 0.48430 0.49942 0.50734 0.51316 0.52615 0.53386 0.89427 0.93357 RFO step: Lambda=-9.67406472D-09. 1 2 3 0.00155533 0.00000149 0.00000000 0.00000090 0.00000005 0.00000005 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 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 2.84112 2.65705 2.65828 1.87945 2.35167 2.38105 2.76820 2.60019 1.92900 2.91506 2.89419 2.08597 2.67217 2.67644 2.67028 2.07144 2.66774 2.07133 2.86023 2.08581 2.08134 2.68297 2.67932 2.67138 2.07020 2.67380 2.07058 2.07057 2.66837 2.07095 2.67024 2.07346 2.67430 2.07064 2.67265 2.07080 2.07111 2.01253 1.91655 2.10515 2.08762 2.09041 1.99475 1.92818 1.89178 1.89316 1.88662 1.86459 2.09017 2.10477 2.08814 2.09822 2.08968 2.09524 2.09687 2.09223 2.09403 2.14146 1.94290 2.19813 1.94946 1.87825 1.79766 1.94965 1.95209 1.92993 2.10098 2.10226 2.07994 2.18408 1.90744 2.19151 2.09584 2.09143 2.09589 2.09683 2.09213 2.09422 2.09046 2.09646 2.09626 2.09932 2.07888 2.10489 2.10454 2.08613 2.09252 2.09821 2.09096 2.09401 2.09335 2.09440 2.09543 2.09100 2.09669 2.09550 1.60022 -0.54574 -2.58525 0.04554 -3.11447 -0.01157 3.09199 -1.51402 2.62845 0.59099 1.62261 -0.51810 -2.55557 3.13140 -0.02871 -0.00522 3.11786 2.32559 -0.83106 -1.79796 1.32858 0.21771 -2.93894 0.54111 -2.64002 -1.65789 1.44417 2.59536 -0.58577 3.12739 -0.02463 0.00071 3.13187 -3.12973 0.02275 -0.00317 -3.13388 0.00011 3.13475 -3.13102 0.00362 0.00482 -3.13584 3.13552 -0.00514 -1.47966 1.66345 0.62510 -2.51497 2.79894 -0.34113 3.13818 0.01080 -0.00492 -3.13229 -3.14053 -0.00074 0.00257 -3.14083 0.00151 3.13868 -3.13311 0.00406 -0.00398 -3.14114 3.13668 -0.00048 0.00477 -3.13999 3.13193 -0.01283 -0.00006 -3.13882 -3.13984 0.00458 -0.00221 3.13757 -3.14063 -0.00084 -0.00014 -3.13993 3.13862 -0.00116 0.00004 -0.00003 0.00000 0.00000 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00007 0.00003 0.00001 0.00000 0.00002 0.00003 0.00002 0.00000 -0.00003 -0.00003 0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00007 -0.00003 0.00002 0.00004 -0.00006 -0.00004 -0.00003 -0.00002 0.00011 0.00000 -0.00003 0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00002 -0.00001 -0.00002 0.00003 -0.00003 0.00002 0.00001 0.00005 -0.00008 -0.00001 0.00003 -0.00005 0.00006 0.00006 -0.00009 0.00003 0.00002 0.00002 -0.00004 -0.00001 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 0.00000 -0.00001 -0.00002 -0.00008 0.00010 -0.00002 0.00002 0.00000 0.00000 0.00003 -0.00002 -0.00001 0.00005 -0.00004 0.00002 -0.00002 -0.00001 0.00028 0.00027 0.00024 -0.00049 -0.00045 0.00003 0.00005 0.00053 0.00043 0.00049 0.00010 0.00000 0.00006 -0.00045 -0.00041 -0.00002 0.00002 -0.00104 -0.00094 -0.00102 -0.00091 -0.00099 -0.00089 0.00015 0.00017 0.00014 0.00016 0.00010 0.00012 0.00013 0.00013 0.00003 0.00003 -0.00014 -0.00020 -0.00004 -0.00010 0.00000 0.00000 0.00001 0.00001 0.00002 -0.00001 0.00007 0.00004 0.00033 0.00041 0.00029 0.00037 0.00035 0.00043 0.00012 0.00019 0.00004 0.00011 -0.00010 -0.00011 -0.00002 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 0.00002 0.00002 0.00005 0.00005 -0.00003 -0.00006 -0.00010 -0.00013 -0.00001 -0.00003 0.00000 -0.00001 0.00001 0.00000 0.00003 0.00002 0.00002 0.00002 0.00003 0.00004 0.00005 -0.00005 0.00001 0.00001 0.00001 0.00003 0.00002 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00002 0.00000 0.00002 0.00001 -0.00001 -0.00004 0.00003 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00005 0.00000 0.00002 0.00002 0.00001 0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 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-0.00001 0.00001 0.00000 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00005 -0.00005 0.00000 0.00005 -0.00005 -0.00003 -0.00004 -0.00006 0.00014 0.00000 -0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00003 0.00003 -0.00001 -0.00003 0.00003 -0.00004 0.00002 0.00002 0.00006 -0.00009 -0.00007 0.00003 -0.00003 0.00009 0.00007 -0.00009 0.00002 0.00003 0.00003 -0.00006 -0.00001 0.00000 0.00001 0.00000 0.00002 -0.00003 0.00001 0.00001 -0.00002 -0.00002 -0.00007 0.00009 -0.00001 0.00000 0.00001 0.00000 0.00003 -0.00003 -0.00001 0.00004 -0.00003 0.00002 -0.00002 0.00000 0.00021 0.00019 0.00017 -0.00059 -0.00058 0.00008 0.00010 0.00034 0.00020 0.00029 -0.00025 -0.00039 -0.00030 -0.00045 -0.00045 0.00014 0.00015 -0.00209 -0.00195 -0.00205 -0.00191 -0.00200 -0.00186 0.00030 0.00032 0.00026 0.00028 0.00020 0.00022 0.00019 0.00016 0.00005 0.00003 -0.00019 -0.00029 -0.00006 -0.00016 -0.00001 0.00001 0.00002 0.00003 0.00002 -0.00002 0.00012 0.00008 0.00019 0.00028 0.00014 0.00023 0.00025 0.00034 0.00011 0.00017 0.00002 0.00008 -0.00011 -0.00011 -0.00002 -0.00002 -0.00003 -0.00001 -0.00005 -0.00003 0.00003 0.00001 0.00006 0.00004 0.00000 -0.00001 -0.00006 -0.00007 -0.00001 -0.00002 -0.00001 -0.00003 -0.00003 0.00001 -0.00002 0.00001 0.00003 0.00000 0.00005 0.00001 2.84121 2.65693 2.65832 1.87946 2.35168 2.38110 2.76824 2.60021 1.92900 2.91502 2.89415 2.08597 2.67216 2.67648 2.67029 2.07144 2.66772 2.07134 2.86022 2.08582 2.08133 2.68298 2.67932 2.67137 2.07020 2.67382 2.07058 2.07057 2.66836 2.07095 2.67024 2.07346 2.67431 2.07065 2.67264 2.07080 2.07111 2.01258 1.91650 2.10514 2.08767 2.09036 1.99472 1.92815 1.89173 1.89330 1.88662 1.86456 2.09018 2.10476 2.08814 2.09823 2.08964 2.09527 2.09686 2.09220 2.09407 2.14142 1.94292 2.19815 1.94953 1.87816 1.79759 1.94967 1.95206 1.93001 2.10105 2.10217 2.07997 2.18410 1.90747 2.19145 2.09583 2.09143 2.09591 2.09683 2.09216 2.09420 2.09047 2.09647 2.09624 2.09930 2.07881 2.10498 2.10453 2.08613 2.09253 2.09821 2.09099 2.09398 2.09334 2.09444 2.09540 2.09102 2.09667 2.09550 1.60043 -0.54554 -2.58509 0.04495 -3.11505 -0.01148 3.09209 -1.51368 2.62866 0.59128 1.62236 -0.51849 -2.55587 3.13095 -0.02916 -0.00508 3.11800 2.32350 -0.83301 -1.80000 1.32667 0.21571 -2.94080 0.54141 -2.63970 -1.65763 1.44445 2.59556 -0.58556 3.12758 -0.02447 0.00076 3.13190 -3.12992 0.02245 -0.00323 -3.13404 0.00010 3.13476 -3.13100 0.00365 0.00484 -3.13586 3.13563 -0.00506 -1.47947 1.66373 0.62524 -2.51474 2.79919 -0.34079 3.13829 0.01097 -0.00489 -3.13221 -3.14064 -0.00084 0.00255 -3.14084 0.00148 3.13866 -3.13315 0.00403 -0.00395 -3.14113 3.13674 -0.00044 0.00477 -3.14000 3.13187 -0.01289 -0.00006 -3.13885 -3.13985 0.00455 -0.00224 3.13758 -3.14065 -0.00083 -0.00011 -3.13993 3.13867 -0.00115 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000037 0.000005 0.008094 0.001555 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.257227e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 1 1 2 2 3 4 5 5 5 6 6 6 7 7 8 8 9 9 11 11 11 12 12 14 14 15 15 16 17 17 18 18 19 19 20 20 21 11 13 10 36 10 13 6 13 23 7 10 22 8 9 14 24 15 25 12 26 27 17 18 16 28 16 29 30 19 31 20 32 21 33 21 34 35 1.5035 1.406 1.4067 0.9946 1.2444 1.26 1.4649 1.376 1.0208 1.5426 1.5315 1.1038 1.4141 1.4163 1.4131 1.0962 1.4117 1.0961 1.5136 1.1038 1.1014 1.4198 1.4178 1.4136 1.0955 1.4149 1.0957 1.0957 1.412 1.0959 1.413 1.0972 1.4152 1.0957 1.4143 1.0958 1.096 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 11 10 6 6 13 5 5 5 7 7 10 6 6 8 7 7 14 7 7 15 2 2 3 1 1 1 12 12 26 11 11 17 1 1 4 8 8 16 9 9 16 14 14 15 12 12 19 12 12 20 17 17 21 18 18 21 19 19 20 1 2 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 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 19 19 19 20 20 20 21 21 21 13 36 13 23 23 7 10 22 10 22 22 8 9 9 14 24 24 15 25 25 3 6 6 12 26 27 26 27 27 17 18 18 4 5 5 16 28 28 16 29 29 15 30 30 19 31 31 20 32 32 21 33 33 21 34 34 20 35 35 115.3095 109.8101 120.6161 119.6119 119.7714 114.2909 110.4769 108.3911 108.4701 108.0953 106.833 119.7581 120.5945 119.6418 120.2191 119.7297 120.0485 120.1418 119.876 119.9793 122.6965 111.3199 125.9435 111.6961 107.6159 102.9982 111.7065 111.8466 110.5768 120.3773 120.4507 119.172 125.1385 109.288 125.5643 120.0828 119.8301 120.0858 120.1396 119.8703 119.9901 119.7743 120.1184 120.1069 120.2822 119.1113 120.6015 120.581 119.5263 119.8925 120.2186 119.8034 119.9777 119.9402 120.0002 120.0594 119.8054 120.1312 120.0633 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 13 11 11 36 36 13 13 13 23 23 23 6 6 23 23 5 5 10 10 22 22 5 5 7 7 22 22 6 6 9 9 6 6 8 8 7 7 24 24 7 7 25 25 1 1 26 26 27 27 11 11 18 18 11 11 17 17 8 8 28 28 9 9 29 29 12 12 31 31 12 12 32 32 17 17 33 33 18 18 34 1 1 1 1 1 2 2 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 11 11 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 11 11 11 13 13 10 10 6 6 6 6 6 6 13 13 13 13 7 7 7 7 7 7 10 10 10 10 10 10 8 8 8 8 9 9 9 9 14 14 14 14 15 15 15 15 12 12 12 12 12 12 17 17 17 17 18 18 18 18 16 16 16 16 16 16 16 16 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 26 27 4 5 3 6 7 10 22 7 10 22 1 4 1 4 8 9 8 9 8 9 2 3 2 3 2 3 14 24 14 24 15 25 15 25 16 28 16 28 16 29 16 29 17 18 17 18 17 18 19 31 19 31 20 32 20 32 15 30 15 30 14 30 14 30 21 33 21 33 21 34 21 34 20 35 20 35 19 35 19 91.6859 -31.2683 -148.1242 2.6095 -178.446 -0.6629 177.1578 -86.747 150.5992 33.8612 92.9686 -29.6852 -146.4232 179.4162 -1.6449 -0.299 178.6399 133.2464 -47.6162 -103.0153 76.1222 12.4738 -168.3887 31.0034 -151.262 -94.99 82.7446 148.703 -33.5624 179.1864 -1.4112 0.0406 179.4431 -179.3202 1.3032 -0.1818 -179.5583 0.0065 179.6079 -179.394 0.2074 0.276 -179.6705 179.652 -0.2946 -84.7785 95.3088 35.8155 -144.0973 160.3674 -19.5454 179.8044 0.6189 -0.2817 -179.4672 -179.939 -0.0423 0.1472 -179.9561 0.0866 179.8329 -179.5138 0.2325 -0.2278 -179.9741 179.7187 -0.0276 0.2732 -179.9083 179.4466 -0.735 -0.0032 -179.8413 -179.8995 0.2624 -0.1266 179.7698 -179.9447 -0.0483 -0.0082 -179.9047 179.8297 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 270.17549999999983 AuxInfo=1/0/N:21,16,19,20,14,15,17,18,8,9,11,12,7,6,10,13,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,19.1,20.1/rA:36OOO1O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s7;s2s3s6;s1;s11;s1s4s5;s8;s9;s14s15;s12;s12;s17;s18;s19s20;s6;s5;s8;s9;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.404274 0.000000 5.789541 2.266935 0.000000 2.296819 4.698169 5.150917 0.000000 2.244601 2.586154 3.607576 2.319904 0.000000 3.628850 2.399682 2.426725 2.904739 1.444791 0.000000 4.397317 3.458593 3.046125 3.554349 2.442143 1.510472 0.000000 5.511471 4.513673 3.407092 4.183537 3.645864 2.500170 1.385656 0.000000 4.442086 3.874518 3.985072 4.174600 2.830164 2.500250 1.385446 2.416081 0.000000 4.611273 1.355190 1.225202 4.241876 2.448106 1.518815 2.513682 3.326146 3.326527 0.000000 1.432064 5.783799 7.066129 2.701629 3.566788 4.848292 5.537448 6.502924 5.600456 5.928302 0.000000 2.388456 6.547190 8.131773 4.178368 4.622835 6.017200 6.702565 7.782191 6.558664 6.940432 1.500505 0.000000 1.366571 3.851728 4.774349 1.226698 1.378915 2.490156 3.301171 4.288094 3.676987 3.686646 2.371647 3.653883 0.000000 6.482243 5.660916 4.547727 5.227191 4.776832 3.781897 2.399650 1.394800 2.789791 4.551040 7.405802 8.634924 5.354607 0.000000 5.601403 5.165649 4.995324 5.220058 4.187544 3.781893 2.399458 2.789698 1.394771 4.551234 6.627498 7.550927 4.878982 2.415998 0.000000 6.520703 5.933076 5.230124 5.674265 4.993987 4.281205 2.770733 2.415892 2.415968 5.053435 7.460849 8.531679 5.601825 1.394837 1.394906 0.000000 3.216544 7.286761 8.893748 5.008571 5.319933 6.707933 7.143693 8.238163 6.746795 7.687437 2.500189 1.390551 4.456513 8.910167 7.552767 8.601175 0.000000 3.216821 6.870344 8.599037 5.008744 5.320356 6.708331 7.604718 8.715277 7.558568 7.424550 2.500222 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2.179331 3.920680 3.442294 6.334718 8.130611 7.131534 8.768799 8.323190 2.341482 4.813148 0.000000 4.374281 2.960217 4.232894 4.555248 2.821442 2.773336 2.180361 3.440104 1.096103 3.202549 5.670192 5.797707 3.804786 3.921827 2.177329 3.442432 5.810227 6.408499 6.421633 6.971616 6.978555 3.814275 2.686177 4.344902 0.000000 2.117330 6.377293 7.046992 2.389191 3.857378 4.923060 5.700036 6.312476 6.254281 6.118257 1.103765 2.178294 2.526493 7.331918 7.278875 7.769846 2.735532 3.398185 4.115219 4.584849 4.871784 4.746290 4.317812 6.240067 6.137762 0.000000 2.053859 6.473040 7.657611 3.743648 4.284499 5.641007 6.489140 7.384226 6.751508 6.603873 1.101397 2.178224 3.258426 8.387023 7.832736 8.591025 3.446887 2.676575 4.618114 4.077943 4.872001 5.749534 4.320627 7.487299 6.341290 1.812707 0.000000 7.381628 6.485468 5.601421 5.727977 5.800270 4.733664 3.441779 2.176439 3.921230 5.498062 8.145765 8.092064 6.143828 1.095503 3.440870 2.179712 7.242327 9.158026 7.601309 9.447639 8.729598 4.691750 6.512009 2.506874 5.017301 7.977678 9.173409 0.000000 6.419469 5.229177 5.963834 6.217756 5.089161 4.745222 3.442643 3.920257 2.175829 5.238299 7.460787 7.164909 5.797888 3.440216 1.095705 2.180004 6.783942 7.665142 6.935022 7.803071 7.453563 5.573688 5.140366 5.016366 2.505123 7.894275 8.260445 4.347301 0.000000 7.680749 6.637302 6.507553 6.692063 6.230560 5.471516 3.929038 3.442263 3.442420 6.122388 8.537436 8.208729 6.733774 2.180223 2.181253 1.095699 7.447632 8.959503 7.513687 9.017972 8.330842 5.904846 6.640701 4.347988 4.347284 8.685204 9.504879 2.512617 2.512221 0.000000 3.324609 6.966167 7.466482 2.598752 4.350358 5.050204 5.111866 5.388523 5.494089 6.536006 2.740579 2.175007 3.160041 5.997273 6.089015 6.326079 1.095898 3.436687 2.184116 3.924692 3.447637 4.945089 4.995500 5.486374 5.671600 2.549873 3.779019 6.513596 6.666541 7.047554 0.000000 3.498947 7.642927 9.177143 5.322800 5.600572 6.983664 7.429577 8.375448 7.256204 7.994570 2.748038 2.178884 4.754643 9.083351 8.059844 8.942050 3.441107 1.097229 3.920195 2.178517 3.441607 7.342992 5.445569 8.735986 6.729372 3.708631 2.441199 9.914189 8.196097 9.685470 4.341271 0.000000 5.350053 8.758589 9.406176 4.981287 6.336729 6.958496 6.561693 6.695695 6.540417 8.439421 4.719476 3.446937 5.370581 6.807432 6.651465 6.787444 2.175439 3.918704 1.095738 3.441273 2.180137 7.026637 6.837673 7.015517 6.752343 4.827651 5.577481 7.206714 6.946545 7.176664 2.514576 5.015932 0.000000 5.457349 9.302356 10.812021 6.811341 7.250087 8.465544 8.492507 9.271821 8.077181 9.611010 4.722022 3.449916 6.437879 9.639673 8.493707 9.276284 3.924675 2.178511 3.442043 1.095821 2.180295 8.878364 7.169759 9.770340 7.660950 5.527250 4.769992 10.385611 8.426233 9.782599 5.020504 2.507778 4.348155 0.000000 6.165518 9.783872 10.912034 6.683569 7.549403 8.457061 8.127977 8.562421 7.765611 9.801368 5.449795 3.936224 6.678437 8.650377 7.859238 8.311540 3.444062 3.441403 2.181990 2.180472 1.095984 8.751571 7.745512 9.051212 7.671475 5.947541 5.948001 9.201499 7.843224 8.632002 4.354245 4.347331 2.512845 2.512239 0.000000 5.511800 0.994564 2.418603 5.824024 3.629264 3.297050 4.050847 5.163665 4.171879 1.978955 6.996998 7.837134 4.965253 6.154750 5.350037 6.236080 8.246188 8.537426 9.259235 9.522977 9.856234 4.049761 3.187665 5.499260 3.715158 7.283424 7.313782 7.080116 5.803492 7.204152 7.955451 8.495368 9.746832 10.188330 10.736042 0.000000 0.4561100 0.1691815 0.1404767 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= 228 228 228 228 228 MxSgAt= 36 MxSgA2= 36. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12246 NPrTT= 63321 LenC2= 10503 LenP2D= 33204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.02D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -972.703734526190 -972.596634918240 0.107099607950 -972.955563749879 -0.358928831639 -972.996141484401 -0.040577734522 -973.116743110736 -0.120601626335 -973.123620074600 -0.006876963865 -973.125195427709 -0.001575353109 -973.125314715484 -0.000119287774 -973.125332986698 -0.000018271214 -973.125126559552 0.000206427145 -973.125127289530 -0.000000729978 -973.125127236697 0.000000052833 -973.125127712706 -0.000000476009 -973.125127757658 -0.000000044953 -973.125127760677 -0.000000003018 -973.125127760937 -0.000000000261 -973.125127760959 -0.000000000021 -973.125127760990 -0.000000000031 -973.125127761 18 9.698359208282e+02 -5.352464789834e+03 1.869683671190e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391082. IVT= 194782 IEndB= 194782 NGot= 4160749568 MDV= 3742357127 LenX= 3742357127 LenY= 3742299086 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.52317842e-01 2.11748415e-03 -1.15269998e+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 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.003294272 -0.006964631 -0.030922405 -0.027413197 -0.001436930 -0.016614103 0.033479315 -0.014573004 0.006505306 0.011064121 0.008451726 0.046408505 -0.015301585 -0.002384306 -0.008327014 -0.015940937 -0.002657070 0.009564325 -0.005313989 -0.019405673 0.004388414 0.011658737 0.001140072 0.009677063 -0.002967049 0.009088540 -0.015042105 -0.002324839 0.017664004 0.008287964 -0.020011824 0.008652409 0.016693771 0.021216254 -0.001520663 0.010739437 0.019578619 -0.010537127 -0.028193088 0.009768528 0.002364437 0.007091850 -0.002623635 0.007013489 -0.008693654 0.007067958 0.010983957 -0.001937046 -0.000948001 0.011702751 -0.004921713 -0.005844030 -0.011362277 0.001147879 -0.002693118 0.010814070 -0.006158020 -0.007059271 -0.010524470 -0.000450077 -0.010857598 0.000494945 -0.006699152 0.004256319 -0.000245242 0.006065037 -0.002980040 -0.003258088 -0.002300486 -0.000264106 -0.005149206 0.004144743 -0.006148244 -0.002887979 -0.001057812 0.003357408 0.004380295 0.003498398 0.001711947 -0.003161706 0.005451948 0.004957689 0.001513819 0.004016697 -0.001561235 0.004115411 -0.004857449 0.003542013 0.005690227 -0.000885703 0.005180755 0.004241667 0.001567483 0.003343382 -0.004592834 0.003819784 -0.001924380 0.005617639 -0.003111233 -0.004159470 -0.005175975 -0.000293376 -0.005870418 0.000342693 -0.003371122 0.005318194 -0.008434973 -0.005233048 0.046408505 0.010721022 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -973.145295589120 -973.145305125129 -0.000009536009 -973.145305097386 0.000000027743 -973.145305158432 -0.000000061046 -973.145305171293 -0.000000012861 -973.145305173518 -0.000000002225 -973.145305173626 -0.000000000108 -973.145305173644 -0.000000000018 -973.145305174 8 9.684563484001e+02 -5.383475905466e+03 1.886177374006e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=425391082. IVT= 194782 IEndB= 194782 NGot= 4160749568 MDV= 3742357127 LenX= 3742357127 LenY= 3742299086 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= 28920 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 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 -18.831833 -18.797092 -18.785687 -18.745959 -14.034472 -10.057267 -10.044900 -9.976057 -9.954629 -9.927471 -9.915543 -9.913450 -9.913139 -9.912864 -9.912621 -9.912224 -9.908627 -9.908536 -9.908060 -9.906140 -9.902878 -1.036233 -1.003677 -0.957794 -0.923612 -0.865416 -0.785365 -0.777912 -0.726244 -0.699337 -0.681560 -0.674600 -0.664595 -0.627502 -0.589089 -0.558720 -0.550013 -0.547263 -0.535817 -0.526818 -0.501346 -0.476945 -0.466973 -0.457716 -0.436392 -0.428529 -0.422904 -0.418747 -0.414321 -0.402734 -0.396833 -0.395021 -0.380739 -0.378742 -0.374525 -0.370999 -0.363264 -0.358644 -0.355090 -0.328257 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2.170319 2.007857 2.133972 2.901736 2.104154 2.223830 1.824685 1.891294 2.027655 2.362010 2.328438 2.134043 2.291065 2.557239 2.243410 2.392165 2.726880 2.316399 3.082350 2.637638 2.088878 2.013761 2.529747 2.182811 2.394305 2.342878 2.717266 2.478552 2.567288 2.736451 2.541166 2.584364 2.507052 2.869082 2.645104 2.735489 2.687040 2.716441 2.839021 2.814918 2.884619 2.924971 2.941257 2.948901 2.872349 2.956756 2.894812 2.991508 2.694122 2.915149 3.047220 3.023821 3.022440 2.856313 2.755888 2.656410 2.739605 2.751349 2.567050 2.583809 2.954193 2.855044 2.931958 2.809395 2.733905 2.735786 2.967099 3.385110 2.933099 3.286353 4.843993 5.165320 5.143251 5.193148 57.409871 57.408742 57.395409 57.400129 57.409857 57.405388 57.406135 57.406469 57.398496 57.399635 57.390087 57.386803 57.395523 57.397117 57.383221 57.381354 80.073968 105.853968 105.842554 105.845028 105.845244 9.684563484001D+02 PT10287.800S 2017-06-16T15:19:22.000+02:00 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.264008 -0.407035 -0.198823 -0.262731 -0.409130 -0.342608 0.535445 -0.397295 -0.384972 0.159911 -0.424481 0.486971 0.267967 -0.231848 -0.238500 -0.243254 -0.404882 -0.403998 -0.231511 -0.231513 -0.237967 0.295385 0.346855 0.247613 0.238224 0.228414 0.227373 0.233691 0.231618 0.235025 0.243342 0.242984 0.233203 0.233171 0.235521 0.391843 0.00000 -10.05727 -10.04490 -9.97606 -9.95463 -9.92747 -9.91554 -9.91345 -9.91314 -9.91286 -9.91262 -9.91222 -9.90863 -9.90854 -9.90806 -9.90614 -9.90288 -1.03623 -1.00368 -0.95779 -0.92361 -0.86542 -0.78537 -0.77791 -0.72624 -0.69934 -0.68156 -0.67460 -0.66459 -0.62750 -0.58909 -0.55872 -0.55001 -0.54726 -0.53582 -0.52682 -0.50135 -0.47694 -0.46697 -0.45772 -0.43639 -0.42853 -0.42290 -0.41875 -0.41432 -0.40273 -0.39683 -0.39502 -0.38074 -0.37874 -0.37453 -0.37100 -0.36326 -0.35864 -0.35509 -0.32826 -0.32634 -0.31604 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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 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 -18.83183 -18.79709 -18.78569 -18.74596 -14.03447 -10.05727 -10.04490 -9.97606 -9.95463 -9.92747 -9.91554 -9.91345 -9.91314 -9.91286 -9.91262 -9.91222 -9.90863 -9.90854 -9.90806 -9.90614 -9.90288 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charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.289617 -0.438626 -0.198908 -0.299335 -0.405252 -0.330569 0.511967 -0.389487 -0.371911 0.173792 -0.477881 0.474474 0.306526 -0.223679 -0.219539 -0.238394 -0.363963 -0.394247 -0.227263 -0.225757 -0.233690 0.291761 0.359860 0.237165 0.241121 0.245040 0.220099 0.229315 0.226669 0.230634 0.273720 0.231575 0.227993 0.226222 0.228640 0.391546 0.00000 -3.38352967e-01 -1.43481582e-01 -1.15565601e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.8600 -0.3647 -2.9374 3.0823 -121.1697 -104.4979 -118.9961 2.7718 -2.9311 3.1556 -6.2818 10.3900 -4.1082 2.7718 -2.9311 3.1556 -96.3207 2.1493 -32.0906 22.5882 14.2747 -50.5585 14.3957 0.3948 -25.4899 30.1965 -7453.2855 -1959.9887 -914.7847 327.5973 378.2171 136.6570 247.3744 230.3005 185.0163 -1319.9558 -1299.9899 -470.2777 133.7252 -12.0921 81.7352 0 -973.1453052 8.789E-9 1.049E-5 -4.6703437,7.7247103,-3.0543666,2.0607604,-2.1792054,2.3461418 C01 [X(C16H15N1O4)] -0.338353 -0.1434816 -1.155656 @ 0.000059977 0.000015017 -0.000011565 -0.000000630 0.000000084 -0.000005234 0.000000072 -0.000003097 -0.000003358 0.000008208 0.000017631 0.000012005 0.000005798 -0.000003894 0.000003643 0.000009069 0.000009321 -0.000005415 -0.000001975 -0.000008772 0.000000998 -0.000004424 -0.000000223 0.000001699 0.000000857 0.000004639 -0.000007526 -0.000003618 -0.000001070 0.000006205 -0.000041954 0.000013979 0.000024239 0.000005894 -0.000012792 0.000002548 -0.000043328 -0.000039251 -0.000018361 0.000000546 0.000001556 0.000001731 -0.000001679 -0.000002229 0.000000747 0.000001641 0.000001596 0.000004353 -0.000000910 0.000000629 -0.000002886 -0.000000354 0.000001631 0.000002644 0.000005978 -0.000003003 0.000005980 -0.000001608 0.000000550 0.000000014 -0.000003153 -0.000000850 -0.000001367 -0.000000384 0.000001291 -0.000001326 -0.000003347 0.000006593 -0.000005628 0.000000591 -0.000001793 -0.000001042 0.000002752 -0.000001461 -0.000000549 0.000003138 -0.000003602 -0.000003507 0.000001362 0.000000101 -0.000004251 0.000000665 -0.000001056 0.000000242 0.000000304 0.000001928 0.000000499 -0.000000808 0.000000164 0.000000108 0.000000244 0.000001779 0.000001482 0.000001248 0.000000884 -0.000000026 -0.000001086 0.000000772 0.000000129 0.000000318 0.000002310 0.000001243 0.000000746 0.000001674 0.000003050 -0.000000150 -0.000001038 -0.000001517 270.17549999999983 AuxInfo=1/0/N:21,16,19,20,14,15,17,18,8,9,11,12,7,6,10,13,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,19.1,20.1/rA:36OOO1O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s7;s2s3s6;s1;s11;s1s4s5;s8;s9;s14s15;s12;s12;s17;s18;s19s20;s6;s5;s8;s9;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000087183 EM64L-G09RevD.01 16-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 102 C1[X(C16H15NO4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 270.17549999999983 0 1 AuxInfo=1/0/N:21,16,19,20,14,15,17,18,8,9,11,12,7,6,10,13,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,19.1,20.1/rA:36OOO1O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s7;s2s3s6;s1;s11;s1s4s5;s8;s9;s14s15;s12;s12;s17;s18;s19s20;s6;s5;s8;s9;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29984.inp" -scrdir="/scratch/" chk=000087183-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 000087183 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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| 0.000176 0.000046 0.088118 0.028889 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.205439e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1555.6968605094 240 564 240 75 75 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 36 36 36 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 270.17549999999983 AuxInfo=1/0/N:21,16,19,20,14,15,17,18,8,9,11,12,7,6,10,13,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,19.1,20.1/rA:36OOO1O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s7;s2s3s6;s1;s11;s1s4s5;s8;s9;s14s15;s12;s12;s17;s18;s19s20;s6;s5;s8;s9;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.598971 0.000000 5.784519 2.327819 0.000000 2.367256 4.887463 5.087702 0.000000 2.268998 2.654786 3.608400 2.344689 0.000000 3.658706 2.427140 2.476240 2.864725 1.464866 0.000000 4.481178 3.255909 3.217127 3.521234 2.526760 1.542583 0.000000 5.483459 4.472174 3.764193 3.978181 3.693396 2.558207 1.414051 0.000000 4.754472 3.423076 4.065265 4.373590 3.047718 2.570880 1.416311 2.446730 0.000000 4.671034 1.406703 1.244449 4.257689 2.461934 1.531538 2.494416 3.445470 3.209663 0.000000 1.503454 6.086262 7.106590 2.793919 3.650949 4.918787 5.632669 6.433870 5.949083 6.054522 0.000000 2.496750 6.883841 7.974469 3.476408 4.415944 5.602020 5.942009 6.656017 6.029627 6.870395 1.513571 0.000000 1.406050 4.008178 4.733621 1.259998 1.375961 2.468222 3.321326 4.196802 3.911085 3.703866 2.458616 3.285732 0.000000 6.521321 5.521477 4.911984 5.092506 4.875011 3.861543 2.451042 1.413051 2.825744 4.644120 7.393580 7.369393 5.330562 0.000000 5.918700 4.711656 5.146493 5.404337 4.403894 3.868501 2.450884 2.824558 1.411707 4.471524 6.972746 6.805640 5.105990 2.446805 0.000000 6.711906 5.622679 5.505535 5.714759 5.164692 4.375822 2.833342 2.449002 2.449646 5.065143 7.636904 7.440087 5.716584 1.413634 1.414915 0.000000 3.302957 7.257398 8.058270 3.339484 4.696829 5.601496 5.652755 6.101579 5.798800 7.027535 2.545586 1.419765 3.552440 6.644883 6.364596 6.769578 0.000000 3.396158 7.624777 8.992980 4.824091 5.385389 6.664188 6.946900 7.767098 6.797742 7.825116 2.544862 1.417836 4.436349 8.385338 7.493082 8.262239 2.447118 0.000000 4.556128 8.272488 9.125292 4.615163 5.826749 6.649540 6.436210 6.788275 6.375468 8.083805 3.843195 2.455900 4.816314 7.068051 6.669176 7.013161 1.412043 2.822967 0.000000 4.627574 8.600112 9.963639 5.783938 6.398326 7.569891 7.601691 8.320786 7.299769 8.789424 3.845638 2.458748 5.504115 8.727875 7.757299 8.466555 2.828860 1.413028 2.448000 0.000000 5.103831 8.896142 10.025089 5.699442 6.590541 7.564791 7.374246 7.881459 7.107286 8.907251 4.353811 2.840241 5.663294 8.123707 7.371657 7.882683 2.451139 2.447805 1.415180 1.414305 0.000000 3.938207 3.283555 2.649972 2.545629 2.093952 1.103847 2.157730 2.605121 3.447605 2.131483 4.988903 5.769790 2.599817 4.013354 4.603594 4.830957 5.666354 6.974327 6.788850 7.916575 7.836860 0.000000 2.388351 2.253154 3.848135 3.239307 1.020781 2.159990 3.110245 4.427962 3.258290 2.628488 3.888581 4.650699 2.080889 5.517957 4.630278 5.603327 5.151374 5.395267 6.223623 6.430592 6.796360 2.967261 0.000000 5.688829 4.844213 3.705386 3.855472 3.959203 2.750830 2.176798 1.096161 3.439519 3.610850 6.540644 6.906011 4.309274 2.179331 3.920680 3.442294 6.334719 8.130611 7.131535 8.768799 8.323190 2.341482 4.813148 0.000000 4.374281 2.960217 4.232895 4.555247 2.821441 2.773335 2.180361 3.440104 1.096102 3.202549 5.670192 5.797707 3.804785 3.921827 2.177329 3.442432 5.810226 6.408499 6.421633 6.971615 6.978555 3.814275 2.686177 4.344902 0.000000 2.117331 6.377293 7.046992 2.389190 3.857378 4.923060 5.700035 6.312477 6.254281 6.118256 1.103765 2.178294 2.526493 7.331918 7.278875 7.769845 2.735532 3.398185 4.115220 4.584849 4.871784 4.746290 4.317812 6.240068 6.137762 0.000000 2.053860 6.473040 7.657612 3.743648 4.284500 5.641007 6.489139 7.384226 6.751508 6.603873 1.101397 2.178224 3.258426 8.387024 7.832736 8.591025 3.446887 2.676575 4.618115 4.077943 4.872001 5.749534 4.320627 7.487299 6.341290 1.812707 0.000000 7.381628 6.485468 5.601422 5.727978 5.800270 4.733664 3.441779 2.176439 3.921230 5.498062 8.145765 8.092064 6.143828 1.095503 3.440870 2.179712 7.242328 9.158026 7.601310 9.447639 8.729598 4.691750 6.512009 2.506874 5.017301 7.977678 9.173410 0.000000 6.419468 5.229177 5.963834 6.217756 5.089161 4.745222 3.442643 3.920257 2.175829 5.238299 7.460787 7.164910 5.797888 3.440217 1.095705 2.180004 6.783942 7.665142 6.935022 7.803070 7.453563 5.573688 5.140365 5.016366 2.505122 7.894275 8.260445 4.347301 0.000000 7.680749 6.637302 6.507553 6.692063 6.230559 5.471516 3.929039 3.442262 3.442420 6.122388 8.537436 8.208730 6.733773 2.180223 2.181253 1.095699 7.447632 8.959502 7.513686 9.017971 8.330841 5.904846 6.640701 4.347988 4.347284 8.685204 9.504879 2.512617 2.512222 0.000000 3.324609 6.966167 7.466482 2.598753 4.350358 5.050204 5.111866 5.388524 5.494090 6.536006 2.740580 2.175007 3.160041 5.997273 6.089016 6.326079 1.095899 3.436687 2.184117 3.924691 3.447636 4.945089 4.995500 5.486374 5.671600 2.549873 3.779019 6.513596 6.666541 7.047554 0.000000 3.498947 7.642927 9.177144 5.322800 5.600572 6.983664 7.429577 8.375448 7.256204 7.994570 2.748038 2.178884 4.754643 9.083351 8.059844 8.942050 3.441106 1.097229 3.920195 2.178517 3.441607 7.342992 5.445569 8.735987 6.729372 3.708632 2.441199 9.914189 8.196097 9.685470 4.341271 0.000000 5.350054 8.758589 9.406177 4.981287 6.336728 6.958496 6.561693 6.695695 6.540417 8.439420 4.719477 3.446938 5.370581 6.807432 6.651464 6.787443 2.175439 3.918703 1.095738 3.441274 2.180137 7.026637 6.837672 7.015517 6.752343 4.827652 5.577482 7.206714 6.946545 7.176664 2.514576 5.015932 0.000000 5.457348 9.302355 10.812021 6.811340 7.250087 8.465544 8.492506 9.271821 8.077181 9.611010 4.722022 3.449916 6.437878 9.639672 8.493707 9.276283 3.924674 2.178510 3.442043 1.095821 2.180295 8.878364 7.169758 9.770340 7.660950 5.527250 4.769992 10.385611 8.426232 9.782599 5.020503 2.507777 4.348155 0.000000 6.165517 9.783872 10.912034 6.683569 7.549402 8.457061 8.127977 8.562421 7.765611 9.801368 5.449795 3.936224 6.678437 8.650377 7.859238 8.311539 3.444061 3.441402 2.181990 2.180472 1.095984 8.751571 7.745511 9.051213 7.671474 5.947541 5.948001 9.201499 7.843224 8.632002 4.354245 4.347330 2.512845 2.512239 0.000000 5.511799 0.994563 2.418603 5.824023 3.629263 3.297049 4.050847 5.163665 4.171879 1.978954 6.996997 7.837134 4.965252 6.154750 5.350036 6.236080 8.246188 8.537425 9.259235 9.522977 9.856233 4.049761 3.187665 5.499259 3.715158 7.283423 7.313782 7.080115 5.803492 7.204152 7.955451 8.495368 9.746831 10.188329 10.736041 0.000000 C16H15NO4 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 0 270.17549999999983 AuxInfo=1/0/N:21,16,19,20,14,15,17,18,8,9,11,12,7,6,10,13,5,2,3,4,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,12.3,13.3,15.3,16.3,19.1,20.1/rA:36OOO1O1NCC3C3C3C3CC3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHH/rB:;;;;s5;s6;s7;s7;s2s3s6;s1;s11;s1s4s5;s8;s9;s14s15;s12;s12;s17;s18;s19s20;s6;s5;s8;s9;s11;s11;s14;s15;s16;s17;s18;s19;s20;s21;s2;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4561100 0.1691815 0.1404767 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= 12246 NPrTT= 63321 LenC2= 10503 LenP2D= 33204. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 1.02D-03 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 229 229 229 229 229 MxSgAt= 36 MxSgA2= 36. 1 Closed 1 0 1 -972.745923497492 -972.570552624143 0.175370873349 -972.968501122962 -0.397948498819 -972.993225644400 -0.024724521438 -973.130669725034 -0.137444080633 -973.143373919521 -0.012704194487 -973.145007542819 -0.001633623298 -973.145182779814 -0.000175236994 -973.145226126787 -0.000043346973 -973.145274518499 -0.000048391712 -973.145274612437 -0.000000093938 -973.145275053927 -0.000000441490 -973.145275169043 -0.000000115117 -973.145275207280 -0.000000038237 -973.145275210484 -0.000000003204 -973.145275210788 -0.000000000304 -973.145275210801 -0.000000000013 -973.145275210799 0.000000000002 -973.145275211 18 9.684565333655e+02 -5.383476173953e+03 1.886177504867e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=425390998. IVT= 194698 IEndB= 194698 NGot= 939524096 MDV= 521131739 LenX= 521131739 LenY= 521073698 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 36. Will process 37 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523492 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=425207062. 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= 28920 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 111 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 108 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 3.66D+02 6.55D+00. AX will form 108 AO Fock derivatives at one time. 108 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 9.28D+01 2.86D+00. 108 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 5.00D-01 8.00D-02. 108 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 2.37D-04 1.68D-03. 88 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 3.55D-08 2.11D-05. 11 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 4.09D-12 2.61D-07. 3 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 1.55D-15 2.55D-09. InvSVY: IOpt=1 It= 1 EMax= 3.91D-14 Solved reduced A of dimension 534 with 111 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 182.04 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 183.840 5.917 200.635 28.184 -8.666 161.647 275.332 9.447 375.825 85.226 -31.758 356.489 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2901.800S 2017-06-16T15:32:16.000+02:00 -18.83183 -18.79712 -18.78568 -18.74597 -14.03446 -10.05726 -10.04491 -9.97605 -9.95463 -9.92745 -9.91555 -9.91343 -9.91312 -9.91285 -9.91261 -9.91221 -9.90863 -9.90854 -9.90806 -9.90615 -9.90288 -1.03623 -1.00369 -0.95779 -0.92362 -0.86541 -0.78535 -0.77791 -0.72624 -0.69934 -0.68155 -0.67461 -0.66459 -0.62751 -0.58908 -0.55872 -0.55001 -0.54727 -0.53581 -0.52682 -0.50135 -0.47693 -0.46697 -0.45772 -0.43639 -0.42853 -0.42290 -0.41875 -0.41432 -0.40273 -0.39684 -0.39502 -0.38073 -0.37874 -0.37453 -0.37100 -0.36326 -0.35865 -0.35509 -0.32824 -0.32635 -0.31604 -0.31051 -0.30762 -0.30661 -0.29608 -0.29411 -0.26010 -0.24770 -0.23359 -0.23284 -0.22939 -0.22674 -0.22380 -0.22104 -0.07535 -0.04838 -0.04519 -0.03829 -0.03738 -0.00640 0.01772 0.05580 0.07948 0.09092 0.09350 0.09611 0.09815 0.10429 0.11370 0.12517 0.12852 0.13158 0.13692 0.13761 0.14087 0.14983 0.15039 0.15771 0.16171 0.16322 0.18454 0.19020 0.19376 0.19632 0.20865 0.22036 0.22423 0.23133 0.23892 0.25402 0.25673 0.26412 0.26481 0.27484 0.27648 0.28065 0.28269 0.29373 0.30084 0.31389 0.31741 0.32392 0.33049 0.33860 0.34186 0.34493 0.34952 0.35322 0.35715 0.36494 0.36828 0.37799 0.38057 0.38427 0.38949 0.39585 0.40033 0.40204 0.40946 0.41585 0.41816 0.42455 0.43026 0.43749 0.45220 0.45371 0.46404 0.46673 0.47289 0.48490 0.49452 0.49576 0.51175 0.52114 0.53726 0.54478 0.57224 0.57897 0.60196 0.60862 0.61445 0.61531 0.62340 0.63109 0.64479 0.65855 0.67278 0.67573 0.68616 0.69195 0.71859 0.72502 0.73101 0.75002 0.77940 0.78798 0.79781 0.81022 0.81382 0.81785 0.83877 0.85214 0.86811 0.89063 0.90594 0.91119 0.91961 0.92613 0.94633 0.95526 0.96421 0.99037 1.00887 1.01216 1.02861 1.03717 1.07397 1.08959 1.10622 1.11583 1.12353 1.13636 1.16944 1.17896 1.20200 1.23618 1.25702 1.27189 1.32179 1.33568 1.38359 1.46176 1.48583 1.49696 1.58577 1.67111 1.70127 1.74925 22.27177 22.30782 22.37713 22.43020 22.52113 22.54417 22.54946 22.55329 22.59614 22.61826 22.64858 22.65389 22.67280 22.67706 22.77355 22.77509 31.49230 41.43045 41.51339 41.52421 41.54850 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H -0.289569 -0.438638 -0.198893 -0.299273 -0.405447 -0.330726 0.512233 -0.389534 -0.372020 0.173794 -0.477735 0.474394 0.306504 -0.223685 -0.219537 -0.238433 -0.364024 -0.394135 -0.227290 -0.225737 -0.233690 0.291827 0.359863 0.237179 0.241107 0.245015 0.220109 0.229312 0.226652 0.230650 0.273763 0.231570 0.227979 0.226225 0.228639 0.391551 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 O O O O N C C C C C C C C C C C C C C C C -0.289569 -0.047088 -0.198893 -0.299273 -0.045584 -0.038898 0.512233 -0.152354 -0.130913 0.173794 -0.012611 0.474394 0.306504 0.005627 0.007115 -0.007783 -0.090261 -0.162566 0.000689 0.000488 -0.005051 0.00000 2.37557945e-01 1.62392467e-01 1.17798624e+00 1.83839859e+02 5.91720356e+00 2.00635383e+02 2.81840530e+01 -8.66550097e+00 1.61646529e+02 -20.1721 -11.4271 -3.6208 -1.6564 -0.0011 -0.0010 -0.0010 14.4255 20.7629 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -19.7470 14.3519 20.3856 36.5539 47.9046 58.2123 78.9409 90.2507 103.7441 151.1782 193.6998 210.2578 243.8650 252.9826 290.7445 331.4068 359.2152 394.2500 399.8108 405.0950 473.2982 482.4313 518.6319 566.8638 581.1346 594.0989 610.6231 614.8624 617.7064 628.7017 661.2179 693.3601 700.0234 703.1322 707.8871 756.3295 762.3089 815.1537 823.6831 840.4616 849.2259 858.4106 884.6369 924.3095 933.6126 960.4013 974.8081 981.2879 986.8654 990.7782 992.0738 996.4725 1000.8453 1025.3104 1027.3355 1074.4101 1084.8405 1091.5800 1126.9111 1172.9953 1173.9012 1185.7499 1189.7341 1190.5535 1206.6612 1222.2390 1239.3006 1245.8455 1290.2844 1304.9363 1331.3192 1344.5448 1352.9452 1385.5807 1389.7417 1442.0695 1445.0083 1460.9451 1474.8738 1480.6284 1485.0369 1594.3384 1597.9630 1609.1145 1614.8910 1652.1413 1679.5450 3033.8566 3054.2348 3107.7638 3118.1744 3125.6504 3127.4338 3130.8416 3139.5220 3141.2792 3150.4904 3151.7960 3164.2920 3166.9689 3527.1163 3571.4891 3.7505 6.1237 4.9807 4.6004 6.3695 8.6005 10.1980 6.0944 5.8558 5.9747 5.3661 5.0968 7.1314 5.9276 6.1733 3.3665 4.9809 3.3210 2.7828 2.8203 3.8205 3.4550 3.3546 2.7131 2.7813 1.4355 3.9465 2.6097 4.4062 4.5486 4.9717 3.9838 4.1195 1.8263 2.3278 2.2591 2.0880 3.5073 4.9727 3.7107 1.3300 1.2516 4.5336 1.5358 1.4975 2.7542 1.3961 1.5714 2.5917 5.9169 4.8463 1.3339 1.3445 2.3176 2.2194 2.0772 1.7801 1.5300 4.0637 1.0542 1.0738 2.4976 1.1471 1.1447 2.4733 2.8147 1.1596 1.4012 2.0668 1.4457 1.2541 1.2572 1.3321 7.9325 5.1728 2.1810 2.1166 1.1439 1.9022 2.1844 2.2759 6.0784 6.0980 6.0401 6.0443 9.6668 9.3502 1.0586 1.0847 1.1072 1.0866 1.0848 1.0873 1.0877 1.0921 1.0922 1.0963 1.0966 1.1016 1.1017 1.0644 1.0777 0.0009 0.0007 0.0012 0.0036 0.0086 0.0172 0.0374 0.0292 0.0371 0.0805 0.1186 0.1328 0.2499 0.2235 0.3075 0.2178 0.3787 0.3041 0.2621 0.2727 0.5042 0.4738 0.5316 0.5137 0.5534 0.2985 0.8670 0.5813 0.9906 1.0593 1.2807 1.1284 1.1894 0.5320 0.6873 0.7614 0.7149 1.3731 1.9878 1.5443 0.5651 0.5434 2.0904 0.7731 0.7691 1.4968 0.7817 0.8915 1.4872 3.4221 2.8103 0.7804 0.7935 1.4355 1.3801 1.4127 1.2343 1.0741 3.0405 0.8546 0.8718 2.0690 0.9566 0.9559 2.1217 2.4774 1.0493 1.2814 2.0273 1.4504 1.3096 1.3391 1.4367 8.9728 5.8864 2.6722 2.6040 1.4385 2.4379 2.8215 2.9572 9.1034 9.1743 9.2144 9.2872 15.5464 15.5402 5.7409 5.9614 6.3003 6.2250 6.2442 6.2657 6.2819 6.3420 6.3501 6.4112 6.4184 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