Gaussian 09 GINC-KIMIK2098 CBGUSER 000125025 EM64L-G09RevD.01 18-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 260.2053999999998 1 1 AuxInfo=1/0/N:16,21,19,20,13,17,18,10,14,8,7,9,6,11,15,5,12,4,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:38ONN2C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s2;s4;s5;s5;s9;s3s6;s7s10;s8s11;s12;s11;s15;s15;s17;s18;s19s20;s6;s6;s7;s8;s9;s10;s13;s14;s16;s16;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-9587.inp" -scrdir="/scratch/" chk=000125025.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 000125025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 3 38 4 6 7 12 5 8 9 10 12 22 23 13 24 14 25 11 26 13 27 14 16 15 28 29 17 18 30 31 32 19 33 20 34 21 35 21 36 37 1.3937 0.972 1.3465 1.4683 1.3397 1.2999 1.4125 1.3983 1.4037 1.4015 1.5175 1.0981 1.091 1.3849 1.0842 1.3943 1.0824 1.3965 1.0883 1.3907 1.0874 1.3944 1.4918 1.4877 1.0847 1.087 1.3783 1.3784 1.0953 1.0953 1.0946 1.395 1.0859 1.3949 1.0855 1.3949 1.0861 1.3948 1.0861 1.0862 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 4 4 6 1 2 2 5 4 4 9 2 2 2 12 12 22 2 2 13 4 4 14 5 5 11 5 5 13 9 9 14 3 3 6 7 7 10 8 8 11 12 12 17 11 11 11 30 30 31 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 38 6 7 7 12 5 8 8 9 10 10 12 22 23 22 23 23 13 24 24 14 25 25 11 26 26 13 27 27 14 16 16 6 15 15 10 28 28 11 29 29 17 18 18 30 31 32 31 32 32 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 101.6305 121.0965 123.0073 115.8962 111.8834 118.9987 120.574 120.4273 118.8503 118.5356 122.6141 110.4548 108.1589 112.0485 107.2833 113.6161 104.8744 120.4341 118.1723 121.3924 119.9249 123.9839 116.0862 120.4032 119.9102 119.6865 120.1725 120.6799 119.1476 120.2438 119.8698 119.8864 124.4575 117.6504 117.8901 118.8518 120.5997 120.5483 120.1504 119.2554 120.5934 118.7913 118.784 122.4246 111.059 111.2646 110.0611 106.9741 108.758 108.6221 118.7821 121.4903 119.7276 118.7913 121.6341 119.5729 120.0044 119.9952 120.0004 119.9989 120.0048 119.9962 119.9986 119.9978 120.0036 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 38 6 6 7 7 4 4 4 7 7 7 4 4 6 6 1 1 2 2 8 8 2 2 5 5 4 4 10 10 4 4 9 9 2 2 22 22 23 23 2 2 24 24 4 4 25 25 5 5 26 26 5 5 27 27 9 9 16 16 9 9 9 14 14 14 3 3 6 6 12 12 18 18 12 12 17 17 15 15 33 33 15 15 34 34 17 17 35 35 18 18 36 36 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 3 4 4 4 4 6 6 6 6 6 6 7 7 7 7 12 12 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 12 5 8 5 8 12 22 23 12 22 23 13 24 13 24 6 15 9 10 9 10 14 25 14 25 11 26 11 26 13 27 13 27 3 15 3 15 3 15 10 28 10 28 11 29 11 29 14 16 14 16 7 28 7 28 8 29 8 29 30 31 32 30 31 32 17 18 17 18 19 33 19 33 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 37 -179.9579 179.9784 -0.009 -0.0048 -179.9922 -89.9807 152.8871 37.78 90.0036 -27.1286 -142.2357 -0.0001 179.608 -179.9841 -0.376 -179.464 0.0051 179.9953 0.0012 -0.0173 179.9885 -179.9955 0.8423 0.0173 -179.1449 0.0145 179.8854 -179.9915 -0.1206 0.0072 -179.9808 -179.9867 0.0253 -28.8682 151.6639 88.8037 -90.6642 -155.7634 24.7687 0.0086 179.8958 -179.5867 0.3005 -0.0143 -179.7061 179.2122 -0.4796 -0.0119 179.9797 -179.883 0.1085 -0.012 -179.8993 179.9762 0.0889 0.0116 179.6992 -179.9799 -0.2923 33.2162 152.2639 -87.2782 -146.7923 -27.7445 92.7133 -89.5091 90.4812 89.9956 -90.0141 179.9803 -0.0274 -0.0096 179.9826 -179.9748 -0.4341 0.0151 179.5558 -0.0031 -179.9935 -179.9956 0.0141 -0.0078 179.89 -179.5582 0.3396 0.01 -179.9702 -179.9996 0.0202 -0.0045 179.9757 -179.9023 0.0779 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 228 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66195 LenC2= 11344 LenP2D= 36494. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 4.80D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 Using GEDIIS/GDIIS optimizer. local minimum Step number 24 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00048 0.00056 0.00492 0.00781 0.01554 0.01626 0.01784 0.01841 0.01983 0.02028 0.02086 0.02106 0.02111 0.02136 0.02143 0.02149 0.02153 0.02156 0.02160 0.02160 0.02183 0.02194 0.02239 0.02255 0.02284 0.02290 0.02364 0.02430 0.02472 0.02646 0.04327 0.05309 0.06500 0.07042 0.07311 0.10313 0.13491 0.14808 0.15579 0.15859 0.15982 0.15996 0.15999 0.15999 0.16000 0.16001 0.16003 0.16008 0.16028 0.16100 0.16136 0.16255 0.21317 0.21968 0.22033 0.22141 0.22490 0.23311 0.23424 0.23435 0.24056 0.24450 0.24647 0.24834 0.25058 0.27111 0.30626 0.32534 0.33373 0.33918 0.34134 0.34200 0.34255 0.34702 0.34955 0.35035 0.35095 0.35138 0.35246 0.35266 0.35268 0.35385 0.35430 0.35496 0.35731 0.36074 0.36765 0.38336 0.41698 0.42389 0.43300 0.43623 0.43877 0.44389 0.45628 0.46078 0.46233 0.46442 0.46557 0.47111 0.47424 0.48871 0.50172 0.52898 0.54023 0.55859 0.60892 0.88893 RFO step: Lambda=-4.98831238D-09. 1 2 0.00043211 0.00000011 0.00000005 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 D93 2.72623 1.87633 2.65747 2.82170 2.57366 2.50369 2.73470 2.69024 2.70541 2.69808 2.91494 2.08660 2.08232 2.66309 2.06304 2.63952 2.06406 2.64471 2.07053 2.64460 2.06922 2.71859 2.85720 2.79783 2.06263 2.07097 2.70300 2.70019 2.08181 2.08963 2.08942 2.66040 2.07099 2.66360 2.05956 2.67291 2.06879 2.67109 2.06898 2.06890 1.79838 2.09661 2.11963 2.06611 1.99387 2.06456 2.13449 2.08414 2.07949 2.07865 2.12503 1.97694 1.87283 1.89132 1.92384 1.92753 1.86730 2.12424 2.03330 2.12564 2.08520 2.11946 2.07819 2.12237 2.06546 2.09536 2.09837 2.08361 2.10120 2.05659 2.13273 2.09386 1.94275 2.29767 2.04237 2.08013 2.07559 2.12746 2.13840 2.07418 2.07060 2.08220 2.13857 2.06239 1.95465 1.93708 1.93772 1.88304 1.88382 1.86395 2.11261 2.11323 2.05694 2.10136 2.08928 2.09254 2.09626 2.09102 2.09589 2.10717 2.08311 2.09287 2.08648 2.09714 2.09956 3.08636 -3.14059 -0.00129 0.04553 -3.09836 -1.36905 2.78685 0.77611 1.72937 -0.39792 -2.40866 -0.03405 3.10876 -3.13187 0.01094 -3.11724 -0.00732 3.12007 -0.02820 -0.01929 3.11562 -3.12292 0.04679 0.01635 -3.09712 0.00709 -3.13616 -3.12764 0.01230 -0.00018 -3.13803 3.13456 -0.00330 -0.35080 2.81735 1.74770 -1.36733 -2.47582 0.69234 0.00397 -3.13501 -3.13890 0.00531 -0.00117 -3.13715 3.11297 -0.02301 0.00776 -3.13937 -3.13215 0.00391 0.01270 -3.13158 -3.13267 0.00623 -0.01100 3.12499 3.13600 -0.01119 -0.00617 2.09955 -2.11332 3.12977 -1.04770 1.02261 -2.83780 0.31158 0.27067 -2.86312 -3.13494 0.03792 -0.00081 -3.11113 3.12259 -0.02079 -0.01129 3.12851 0.01017 -3.12698 3.12147 -0.01568 0.01418 -3.13581 -3.12562 0.00757 -0.00744 3.13849 3.12970 -0.00755 -0.00470 3.13255 -3.13784 -0.00059 0.00002 0.00001 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 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00003 0.00000 0.00000 0.00000 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 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 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0.00000 0.00003 0.00002 -0.00008 -0.00017 -0.00011 -0.00019 -0.00008 -0.00017 0.00003 0.00003 0.00004 0.00004 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00002 -0.00001 0.00000 -0.00004 -0.00004 -0.00003 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00022 -0.00023 -0.00022 -0.00020 -0.00021 -0.00021 0.00004 0.00007 0.00014 0.00018 -0.00002 0.00003 -0.00005 0.00000 -0.00001 0.00002 0.00003 0.00005 0.00004 0.00002 0.00000 -0.00003 0.00000 0.00002 -0.00002 0.00000 -0.00001 -0.00004 0.00001 -0.00002 -0.00001 0.00002 -0.00003 0.00000 0.00003 0.00001 0.00004 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00001 -0.00005 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00006 0.00000 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00003 0.00007 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00004 0.00002 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0.00003 0.00000 0.00001 -0.00004 -0.00004 -0.00002 -0.00002 0.00002 0.00002 0.00002 0.00001 0.00000 0.00002 0.00001 0.00003 -0.00004 -0.00005 -0.00003 -0.00004 0.00003 0.00003 0.00000 0.00001 2.72626 1.87634 2.65751 2.82171 2.57365 2.50367 2.73470 2.69024 2.70541 2.69809 2.91488 2.08661 2.08233 2.66310 2.06304 2.63952 2.06407 2.64471 2.07053 2.64459 2.06922 2.71859 2.85721 2.79789 2.06263 2.07097 2.70298 2.70018 2.08182 2.08963 2.08941 2.66041 2.07098 2.66362 2.05955 2.67290 2.06879 2.67108 2.06898 2.06890 1.79839 2.09658 2.11963 2.06614 1.99394 2.06455 2.13449 2.08415 2.07949 2.07866 2.12502 1.97693 1.87282 1.89131 1.92388 1.92755 1.86728 2.12426 2.03332 2.12561 2.08520 2.11946 2.07819 2.12237 2.06545 2.09536 2.09837 2.08361 2.10120 2.05659 2.13273 2.09386 1.94274 2.29772 2.04234 2.08013 2.07558 2.12747 2.13840 2.07417 2.07060 2.08221 2.13854 2.06240 1.95463 1.93706 1.93773 1.88303 1.88384 1.86396 2.11260 2.11327 2.05691 2.10135 2.08930 2.09254 2.09627 2.09103 2.09588 2.10717 2.08311 2.09287 2.08648 2.09713 2.09957 3.08671 -3.14087 -0.00160 0.04534 -3.09858 -1.36875 2.78712 0.77642 1.72957 -0.39774 -2.40844 -0.03398 3.10877 -3.13171 0.01104 -3.11722 -0.00725 3.12014 -0.02805 -0.01919 3.11580 -3.12294 0.04675 0.01631 -3.09719 0.00702 -3.13621 -3.12779 0.01217 -0.00017 -3.13802 3.13465 -0.00321 -0.35047 2.81764 1.74804 -1.36703 -2.47547 0.69264 0.00407 -3.13492 -3.13875 0.00545 -0.00121 -3.13721 3.11295 -0.02305 0.00775 -3.13935 -3.13218 0.00391 0.01257 -3.13171 -3.13280 0.00611 -0.01093 3.12508 3.13604 -0.01113 -0.00645 2.09924 -2.11363 3.12952 -1.04798 1.02235 -2.83823 0.31118 0.27029 -2.86348 -3.13492 0.03796 -0.00080 -3.11111 3.12255 -0.02084 -0.01131 3.12849 0.01020 -3.12696 3.12149 -0.01567 0.01418 -3.13579 -3.12561 0.00760 -0.00748 3.13845 3.12967 -0.00759 -0.00467 3.13258 -3.13784 -0.00058 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000004 0.002832 0.000432 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -9.697274e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 2 3 4 4 5 5 6 6 6 7 7 8 8 9 9 10 10 11 11 12 13 14 15 15 16 16 16 17 17 18 18 19 19 20 20 21 3 38 4 6 7 12 5 8 9 10 12 22 23 13 24 14 25 11 26 13 27 14 16 15 28 29 17 18 30 31 32 19 33 20 34 21 35 21 36 37 1.4427 0.9929 1.4063 1.4932 1.3619 1.3249 1.4471 1.4236 1.4316 1.4278 1.5425 1.1042 1.1019 1.4092 1.0917 1.3968 1.0923 1.3995 1.0957 1.3995 1.095 1.4386 1.512 1.4805 1.0915 1.0959 1.4304 1.4289 1.1016 1.1058 1.1057 1.4078 1.0959 1.4095 1.0899 1.4144 1.0948 1.4135 1.0949 1.0948 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 3 4 4 6 1 2 2 5 4 4 9 2 2 2 12 12 22 2 2 13 4 4 14 5 5 11 5 5 13 9 9 14 3 3 6 7 7 10 8 8 11 12 12 17 11 11 11 30 30 31 15 15 19 15 15 20 17 17 21 18 18 21 19 19 20 1 2 2 2 3 4 4 4 5 5 5 6 6 6 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 38 6 7 7 12 5 8 8 9 10 10 12 22 23 22 23 23 13 24 24 14 25 25 11 26 26 13 27 27 14 16 16 6 15 15 10 28 28 11 29 29 17 18 18 30 31 32 31 32 32 19 33 33 20 34 34 21 35 35 21 36 36 20 37 37 103.0396 120.1268 121.4461 118.3794 114.2404 118.2903 122.297 119.4125 119.146 119.0978 121.755 113.2701 107.3054 108.3648 110.2281 110.4392 106.9885 121.7101 116.4996 121.7903 119.473 121.436 119.0718 121.6027 118.342 120.0552 120.2279 119.382 120.3898 117.8339 122.1962 119.9691 111.3116 131.647 117.0189 119.1824 118.9227 121.8946 122.5214 118.8415 118.6364 119.3012 122.5313 118.1661 111.993 110.9865 111.0234 107.8904 107.9348 106.7963 121.0434 121.0791 117.8542 120.399 119.7071 119.8939 120.107 119.8068 120.0856 120.7319 119.3534 119.9129 119.5464 120.157 120.2961 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 D89 D90 D91 D92 38 6 6 7 7 4 4 4 7 7 7 4 4 6 6 1 1 2 2 8 8 2 2 5 5 4 4 10 10 4 4 9 9 2 2 22 22 23 23 2 2 24 24 4 4 25 25 5 5 26 26 5 5 27 27 9 9 16 16 9 9 9 14 14 14 3 3 6 6 12 12 18 18 12 12 17 17 15 15 33 33 15 15 34 34 17 17 35 35 18 18 36 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 12 12 12 12 15 15 15 15 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 3 4 4 4 4 6 6 6 6 6 6 7 7 7 7 12 12 5 5 5 5 8 8 8 8 9 9 9 9 10 10 10 10 12 12 12 12 12 12 13 13 13 13 14 14 14 14 11 11 11 11 13 13 13 13 14 14 14 14 16 16 16 16 16 16 15 15 15 15 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 12 5 8 5 8 12 22 23 12 22 23 13 24 13 24 6 15 9 10 9 10 14 25 14 25 11 26 11 26 13 27 13 27 3 15 3 15 3 15 10 28 10 28 11 29 11 29 14 16 14 16 7 28 7 28 8 29 8 29 30 31 32 30 31 32 17 18 17 18 19 33 19 33 20 34 20 34 21 35 21 35 21 36 21 36 20 37 20 37 19 37 19 176.8352 -179.9427 -0.0742 2.6086 -177.5228 -78.4408 159.6747 44.4678 99.0853 -22.7992 -138.0061 -1.951 178.1187 -179.4429 0.6268 -178.6049 -0.4192 178.7669 -1.6155 -1.1055 178.512 -178.9302 2.6809 0.9369 -177.4519 0.4064 -179.6885 -179.2006 0.7045 -0.0102 -179.796 179.597 -0.1889 -20.0996 161.4223 100.1359 -78.3423 -141.8538 39.6681 0.2277 -179.6227 -179.8456 0.304 -0.0672 -179.7457 178.36 -1.3186 0.4449 -179.8725 -179.4587 0.2239 0.7278 -179.4265 -179.4885 0.3572 -0.6303 179.0489 179.6797 -0.6411 -0.3535 120.2952 -121.0846 179.3226 -60.0287 58.5914 -162.5942 17.8525 15.5084 -164.0449 -179.619 2.1728 -0.0461 -178.2544 178.911 -1.1913 -0.6471 179.2505 0.5829 -179.1627 178.8473 -0.8983 0.8126 -179.6689 -179.0848 0.4336 -0.4261 179.8225 179.3188 -0.4327 -0.2692 179.4819 -179.785 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 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28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13248 0.85919 0.96781 0.93093 1.12719 1.26704 1.00812 0.37509 0.45691 0.23756 1.15916 0.83091 0.84199 0.66533 1.01991 1.02977 1.06571 0.10354 0.00780 0.33785 1.16001 0.82999 0.91283 0.78271 0.94931 0.97080 0.90181 0.16365 0.26239 0.08636 1.17421 0.81378 0.76727 0.27814 0.90781 0.90515 0.83384 -0.08749 -0.03516 0.15536 1.17425 0.81377 0.76188 0.37169 0.91034 0.95206 0.80018 -0.20117 -0.12441 0.16332 1.17425 0.81407 0.73632 0.71646 0.74462 1.00347 0.92831 0.02443 0.28529 0.12889 1.17436 0.81404 0.77611 0.44946 0.96837 0.86450 0.77285 0.08367 0.08807 0.16981 1.17427 0.81398 0.75321 0.51933 0.95114 0.91250 0.79488 0.15100 0.00188 0.23423 1.17433 0.81390 0.75130 0.59558 0.93579 0.92358 0.77688 0.20715 0.15151 0.21177 1.17441 0.81390 0.76577 0.55985 0.95362 0.93558 0.71840 0.17358 -0.00374 0.19521 1.17440 0.81392 0.76571 0.36873 0.91275 0.93640 0.74191 -0.16968 -0.17806 0.16546 1.17429 0.81391 0.76137 0.37324 0.89393 0.83705 0.85686 0.10300 0.18166 -0.00189 1.17430 0.81410 0.75438 0.54030 0.89865 0.97640 0.77814 -0.04045 0.11110 0.19288 1.17439 0.81391 0.75859 0.58660 0.91209 0.96333 0.74299 0.08611 0.19126 0.19237 1.17425 0.81381 0.75532 0.38651 0.90053 0.91950 0.83116 -0.13857 -0.16515 0.15296 1.17412 0.81430 0.72459 0.72962 0.92037 0.90343 0.94296 0.18959 0.16694 0.22224 1.17433 0.81399 0.75309 0.52884 0.91238 0.94127 0.79139 0.02814 0.22054 0.21960 1.17432 0.81396 0.75173 0.52972 0.93435 0.91583 0.79669 0.18974 0.05219 0.22898 1.17439 0.81410 0.75844 0.51310 0.93259 0.91913 0.77056 0.12836 -0.00666 0.21672 1.17438 0.81409 0.75776 0.51052 0.90961 0.94324 0.77068 -0.03251 0.16985 0.20830 1.17439 0.81412 0.75817 0.52685 0.93333 0.92176 0.76719 0.10541 0.03073 0.19822 0.51032 0.20708 0.51166 0.18527 0.51262 0.19821 0.51819 0.20312 0.51409 0.21244 0.51285 0.19992 0.51007 0.21442 0.51480 0.20924 0.51043 0.24512 0.51091 0.24654 0.50716 0.22975 0.51929 0.23235 0.52121 0.24116 0.51807 0.23013 0.51865 0.23344 0.51752 0.22862 0.48983 0.12161 6.0172 2.0421 0.9968 6.4320 -65.4180 -82.5884 -113.3438 0.4096 -6.0142 1.7417 21.6987 4.5284 -26.2271 0.4096 -6.0142 1.7417 59.8591 23.1256 -30.1508 42.3894 -17.7150 -5.5527 -11.4269 25.8763 -3.0618 3.4423 -5226.8715 -1728.1336 -398.5654 98.4920 -223.1445 74.8419 9.6792 81.7820 -64.8476 -1108.4342 -1227.1981 -404.5701 10.2004 11.7188 -46.4466 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:16,21,19,20,13,17,18,10,14,8,7,9,6,11,15,5,12,4,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:38ONN2C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s2;s4;s5;s5;s9;s3s6;s7s10;s8s11;s12;s11;s15;s15;s17;s18;s19s20;s6;s6;s7;s8;s9;s10;s13;s14;s16;s16;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.085537 0.000000 1.442659 2.656653 0.000000 4.526323 1.406272 3.263469 0.000000 5.439494 2.449658 4.270393 1.447141 0.000000 3.703334 1.493179 2.370698 2.512975 3.828541 0.000000 4.588571 1.361923 3.221120 2.414701 2.805439 2.453078 0.000000 4.658363 2.478637 3.616898 1.423614 2.478784 2.917702 3.724444 0.000000 6.308788 3.754181 5.305313 2.482314 1.431641 4.995153 4.236773 2.843651 0.000000 5.845831 2.808185 4.657399 2.478363 1.427760 4.300695 2.422338 3.775777 2.497920 0.000000 6.419640 4.276150 5.541893 2.870750 2.471464 5.217165 5.094315 2.486196 1.399519 3.780767 0.000000 2.325101 2.535513 1.324894 3.268610 4.562809 1.542519 3.397357 3.371385 5.602601 5.106934 5.675543 0.000000 5.467636 2.420423 4.215533 2.836595 2.451295 3.771267 1.409246 4.259874 3.770346 1.399464 4.922691 4.633092 0.000000 5.632683 3.738252 4.771844 2.436053 2.821952 4.314188 4.850497 1.396773 2.430719 4.249382 1.438615 4.667812 5.084930 0.000000 2.908625 3.862544 2.560165 4.484280 5.863095 2.578052 4.785888 4.222034 6.779447 6.526289 6.624022 1.480547 6.072665 5.419846 0.000000 7.657240 5.787782 6.915503 4.382084 3.870148 6.686982 6.580270 3.854845 2.549436 5.047211 1.511967 7.070172 6.296187 2.555144 7.917095 0.000000 4.299408 4.377302 3.776592 5.093375 6.523681 2.905658 5.281725 4.798883 7.465120 7.174224 7.279887 2.512130 6.646713 6.015836 1.430366 8.570124 0.000000 2.815502 5.024741 3.154996 5.457783 6.768345 3.901738 5.943772 5.020083 7.538623 7.500515 7.247100 2.551276 7.142482 6.022400 1.428881 8.408803 2.452985 0.000000 5.265869 5.767333 5.005166 6.399282 7.842295 4.303631 6.687439 5.935493 8.697860 8.556449 8.376710 3.812658 8.053634 7.034114 2.470790 9.571483 1.407825 2.831341 0.000000 4.147847 6.267329 4.554326 6.685626 8.040628 5.023636 7.218616 6.105669 8.753533 8.827504 8.338885 3.834618 8.464607 7.029004 2.463069 9.417385 2.817695 1.409517 2.443433 0.000000 5.210783 6.588690 5.325800 7.099951 8.523350 5.195132 7.545982 6.512307 9.283962 9.304062 8.860309 4.335008 8.872929 7.492330 2.854982 9.964440 2.445473 2.453752 1.414440 1.413478 0.000000 4.241570 2.104680 2.972373 3.373957 4.536937 1.104180 2.512755 3.955043 5.811035 4.729504 6.168951 2.185493 3.910664 5.342390 3.000778 7.655736 3.009951 4.386574 4.365328 5.402328 5.403694 0.000000 4.445283 2.116742 3.224394 2.690841 4.081051 1.101918 3.252809 2.663668 5.058597 4.784439 5.052783 2.186486 4.461624 3.992404 2.732894 6.447202 2.695598 4.052217 3.973377 4.984147 4.963075 1.773256 0.000000 4.652968 2.091290 3.362695 3.377459 3.896274 2.580846 1.091713 4.568683 5.327133 3.425348 6.147297 3.442281 2.190618 5.794490 4.713048 7.643764 5.091239 5.909337 6.464074 7.124634 7.370419 2.190955 3.487260 0.000000 4.360072 2.757084 3.414511 2.200376 3.480855 2.592093 4.112421 1.092256 3.934957 4.673094 3.463070 2.843497 4.925609 2.150959 3.375948 4.706030 3.865531 4.160265 4.914206 5.137633 5.469611 3.648336 2.120497 4.761875 0.000000 7.139325 4.623483 6.176547 3.467360 2.177028 5.958424 4.867800 3.939198 1.095676 2.714749 2.166827 6.581749 4.107700 3.434373 7.812268 2.773716 8.518160 8.559227 9.771074 9.800064 10.359542 6.703289 6.080091 5.950491 5.030550 0.000000 6.733505 3.903137 5.631973 3.470519 2.184393 5.395584 3.420901 4.658649 2.731163 1.094986 4.126083 6.168190 2.169771 4.892478 7.595286 5.161061 8.267325 8.525281 9.647446 9.865397 10.377907 5.798736 5.859276 4.343954 5.627892 2.488008 0.000000 6.119210 3.392218 4.950289 3.927132 3.453942 4.612954 2.159900 5.350419 4.675212 2.182661 5.909987 5.436609 1.091497 6.158577 6.867195 7.223807 7.413623 7.934892 8.815867 9.257043 9.655935 4.554241 5.367594 2.512409 5.992633 4.835702 2.530166 0.000000 6.066537 4.625012 5.367032 3.425242 3.917803 4.947900 5.824611 2.151468 3.418690 5.345173 2.186731 5.144818 6.153821 1.095910 5.634452 2.741307 6.169978 6.070653 7.012270 6.912781 7.352476 5.998523 4.473519 6.711797 2.456264 4.336522 5.971725 7.233911 0.000000 8.289191 6.299342 7.530304 4.923292 4.104460 7.358917 6.905592 4.662452 2.675188 5.050662 2.178813 7.800531 6.398178 3.482643 8.761534 1.101649 9.447494 9.288099 10.511386 10.359323 10.935801 8.273161 7.211063 7.993506 5.605602 2.438971 4.926795 7.220378 3.815032 0.000000 8.347905 6.255232 7.550056 4.874803 4.509574 7.041042 7.124975 4.194413 3.277837 5.720499 2.169419 7.529850 6.924941 2.869276 8.259330 1.105783 8.757081 8.792119 9.678009 9.698188 10.118976 7.987892 6.637086 8.165168 4.930340 3.542694 5.873845 7.871558 2.796590 1.784610 0.000000 7.534469 6.267976 6.986798 4.880361 4.514248 7.053846 7.129252 4.190819 3.282580 5.721555 2.169799 7.206742 6.924494 2.860112 7.956651 1.105673 8.713107 8.262087 9.638957 9.223783 9.875929 8.085107 6.839457 8.167674 4.912971 3.548431 5.873063 7.867605 2.772756 1.785024 1.775354 0.000000 4.851489 3.993905 4.038017 4.833381 6.228508 2.530987 4.807046 4.710657 7.247765 6.783741 7.175163 2.743745 6.183315 5.987809 2.205769 8.517296 1.095921 3.458806 2.150521 3.912956 3.423516 2.379096 2.215562 4.561480 3.886724 8.272961 7.874286 6.910403 6.251724 9.345480 8.656675 8.797624 0.000000 2.142973 5.152094 2.908535 5.468558 6.649425 4.278310 6.007271 5.075615 7.352907 7.359933 7.086103 2.781655 7.077276 5.969954 2.184719 8.196579 3.444550 1.089870 3.921132 2.169288 3.438076 4.862813 4.585893 6.051871 4.367269 8.319340 8.324073 7.853556 6.047395 9.027119 8.691649 7.955364 4.370140 0.000000 6.297204 6.375830 5.929782 7.042160 8.479167 4.907391 7.253534 6.592754 9.343071 9.168641 9.021493 4.682229 8.629962 7.679612 3.459242 10.204294 2.170873 3.926037 1.094759 3.437422 2.179820 4.821353 4.455662 6.976561 5.581223 10.412839 10.259414 9.362790 7.638694 11.148280 10.219710 10.338332 2.464165 5.015787 0.000000 4.579501 7.166767 5.246424 7.499907 8.803049 6.002878 8.110397 6.861711 9.433919 9.615521 8.956689 4.715638 9.304838 7.668557 3.450605 9.943078 3.912552 2.167582 3.436526 1.094859 2.177182 6.424866 5.995543 8.042177 5.925950 10.460206 10.622374 10.093935 7.471922 10.889647 10.250023 9.638082 5.007775 2.489425 4.343971 0.000000 6.215693 7.659508 6.406867 8.146374 9.573884 6.254663 8.621092 7.494976 10.293613 10.380810 9.804342 5.429784 9.955283 8.410535 3.949793 10.847757 3.437652 3.444847 2.180631 2.181253 1.094813 6.424469 5.962283 8.423954 6.430755 11.375862 11.454835 10.734750 8.182720 11.847372 10.947588 10.723847 4.322119 4.340482 2.513249 2.511768 0.000000 0.992911 4.378374 1.927050 4.749010 5.425453 4.296355 4.673744 5.044799 6.262995 5.683598 6.504222 3.100916 5.337408 5.914768 3.874039 7.701148 5.246373 3.788780 6.248419 5.091734 6.190258 4.808731 5.126970 4.782964 4.939924 6.979484 6.464102 5.894803 6.431528 8.224716 8.492128 7.559496 5.723935 3.023492 7.269687 5.437328 7.181262 0.000000 0.5361336 0.1754304 0.1542237 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= 237 239 239 239 239 MxSgAt= 38 MxSgA2= 38. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 12880 NPrTT= 66195 LenC2= 11268 LenP2D= 36017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.08D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 240 240 240 240 240 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -879.088961880619 -879.114878734300 -0.025916853681 -879.200390621001 -0.085511886701 -879.150807755628 0.049582865373 -879.333873183194 -0.183065427565 -879.377659187319 -0.043786004126 -879.380365122339 -0.002705935020 -879.382278563431 -0.001913441092 -879.382442050158 -0.000163486727 -879.382483006123 -0.000040955965 -879.382497262509 -0.000014256386 -879.382499013480 -0.000001750971 -879.382606398187 -0.000107384707 -879.382606738604 -0.000000340418 -879.382606583287 0.000000155318 -879.382606812261 -0.000000228974 -879.382606815307 -0.000000003046 -879.382606815705 -0.000000000398 -879.382606815701 0.000000000004 -879.382606815712 -0.000000000010 -879.382606816 20 8.765226737555e+02 -5.156209781023e+03 1.835540418279e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274585. IVT= 200650 IEndB= 200650 NGot= 2818572288 MDV= 2371650644 LenX= 2371650644 LenY= 2371590667 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.36734319e+00 8.03416598e-01 3.92154869e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.018127673 -0.007095607 -0.007627172 -0.025456352 0.025295835 0.021236062 0.041915609 0.018603687 0.015652521 0.000361229 -0.025039001 -0.001495111 0.011538804 -0.000377951 -0.004621543 -0.011594699 0.014255377 -0.010587526 -0.002458546 0.016965396 -0.001419199 -0.003832333 -0.025626601 -0.000054903 0.004465113 -0.010549925 -0.001460728 0.008861240 0.015593035 -0.002889184 0.029028755 -0.000135231 -0.007693292 -0.022910773 -0.022954495 0.002843059 0.015597845 0.008985813 -0.005798966 -0.022836644 0.007011394 0.006810201 0.030747657 0.016650545 0.011404489 0.004894756 -0.004369941 0.003943082 -0.018887199 0.010181662 0.009217141 0.001411446 -0.023116362 -0.003796455 -0.011839526 0.006150417 0.004654901 0.000735387 -0.013646921 -0.003611195 -0.010779030 -0.007056478 0.001172938 0.000740253 0.004240009 0.004743282 -0.001821837 -0.006819200 -0.002072379 -0.004241054 0.001720555 0.001455444 -0.006666255 0.003086280 0.001723892 0.004127886 0.001621751 -0.000872249 0.005144510 -0.000956002 -0.001499066 -0.000832862 0.004886332 0.000268747 -0.000575822 -0.004963873 0.000571561 0.005600454 0.000316129 -0.001934060 -0.001465971 -0.005517369 0.000269716 0.001796843 -0.004147750 -0.006606746 0.000660842 0.006500191 0.000536470 0.006209726 -0.001583672 -0.003620064 -0.005272916 0.002409666 0.001910877 -0.000212937 -0.006021219 -0.001708981 -0.004964266 -0.003293764 0.000537213 0.000938338 0.008797287 -0.019582774 0.041915609 0.011191105 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -879.416782219896 -879.416793484065 -0.000011264170 -879.416793368978 0.000000115087 -879.416793538059 -0.000000169081 -879.416793553880 -0.000000015821 -879.416793558324 -0.000000004444 -879.416793558405 -0.000000000081 -879.416793558433 -0.000000000028 -879.416793558443 -0.000000000010 -879.416793558 9 8.750267029434e+02 -5.095266805737e+03 1.806175584653e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=454274585. IVT= 200650 IEndB= 200650 NGot= 2818572288 MDV= 2371650644 LenX= 2371650644 LenY= 2371590667 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.918484 -14.244866 -14.168912 -10.117721 -10.115630 -10.097906 -10.080448 -10.079895 -10.076586 -10.070561 -10.059853 -10.056905 -10.054098 -10.048852 -10.032718 -10.016285 -10.006858 -10.006388 -10.005860 -10.005505 -10.002759 -1.104382 -1.080708 -0.941288 -0.927067 -0.901634 -0.876385 -0.858469 -0.831974 -0.815429 -0.788288 -0.777472 -0.776443 -0.736857 -0.715688 -0.699685 -0.675468 -0.649537 -0.639525 -0.635702 -0.624890 -0.606051 -0.592010 -0.571096 -0.560691 -0.558195 -0.543725 -0.540187 -0.534600 -0.524638 -0.517998 -0.509847 -0.508610 -0.495497 -0.492474 -0.483795 -0.479351 -0.467610 -0.463571 -0.462755 -0.449904 -0.446678 -0.438973 -0.431958 -0.427095 -0.415169 -0.400136 -0.376432 -0.361193 -0.356068 -0.344294 -0.327894 -0.315057 -0.254191 -0.200168 -0.190788 -0.170759 -0.137926 -0.115093 -0.109994 -0.094305 -0.065375 -0.051232 -0.037673 -0.031405 -0.029362 -0.023466 -0.018585 -0.009640 0.000956 0.003222 0.007411 0.012309 0.022134 0.023980 0.032786 0.042761 0.044681 0.051920 0.057981 0.065296 0.069193 0.074087 0.076180 0.083556 0.086956 0.093567 0.104950 0.112668 0.120261 0.125842 0.126829 0.136010 0.138776 0.143945 0.149498 0.161365 0.164630 0.172256 0.176898 0.184546 0.188736 0.193494 0.203471 0.206151 0.208212 0.215702 0.220553 0.221864 0.231983 0.233767 0.239734 0.245924 0.248791 0.251247 0.261183 0.266916 0.269840 0.275788 0.278958 0.284366 0.287451 0.290062 0.291114 0.300999 0.304914 0.311806 0.319681 0.323341 0.331250 0.339009 0.350310 0.360972 0.364038 0.370229 0.380268 0.389243 0.403449 0.407188 0.421953 0.431766 0.450996 0.460596 0.476029 0.479413 0.489135 0.500500 0.503247 0.515254 0.525170 0.532036 0.539085 0.554849 0.571735 0.573660 0.580681 0.605439 0.621217 0.638755 0.657078 0.667974 0.714407 0.726596 0.739108 0.758808 0.769096 0.782738 0.793434 0.806596 0.819725 0.830830 0.833590 0.852557 0.856934 0.865504 0.872211 0.888103 0.897835 0.925400 0.939052 0.955237 0.961088 0.966219 0.992218 1.002389 1.013891 1.046819 1.059329 1.065460 1.088215 1.129675 1.138583 1.166725 1.197356 1.204152 1.226060 1.265443 1.288022 1.315145 1.354529 1.407926 1.413461 1.531564 22.140092 22.217127 22.301675 22.380385 22.408428 22.432730 22.443763 22.451576 22.463999 22.505873 22.517906 22.531266 22.573982 22.581556 22.584572 22.598686 22.641410 22.674027 31.344123 31.389150 41.342296 29.117730 22.045087 22.047132 15.954722 15.954178 15.955950 15.953681 15.953241 15.954277 15.954146 15.955829 15.953487 15.954276 15.953271 15.954916 15.954353 15.955042 15.955893 15.955402 15.954265 15.955402 2.474854 1.921102 1.665063 1.807932 1.671881 1.578941 1.636782 1.682504 1.682497 1.640046 1.503619 1.617604 1.600374 1.597143 1.496539 1.566549 1.440788 1.412905 1.664051 1.323953 1.483381 1.250433 1.332495 1.289856 1.499731 1.217318 1.316564 1.375704 1.313627 1.680520 1.363303 1.387908 1.179403 1.323661 1.322671 1.325083 1.449277 1.493787 1.301704 1.489532 1.200329 1.322671 1.210634 1.134892 1.437691 1.392825 1.228369 1.513159 1.363763 2.144711 1.158409 1.632534 1.593404 1.498919 1.755362 1.516493 1.388961 1.646195 1.707086 2.426248 1.836129 1.402416 1.488658 1.813804 1.441147 1.691559 1.272634 1.258893 1.347910 1.524676 1.530817 1.361893 1.424910 1.313204 1.343174 1.242038 1.317010 1.239936 1.596688 1.511677 0.914117 1.094888 1.306913 1.458900 1.391795 1.522314 1.733308 1.321638 1.475390 1.508715 1.220328 1.251504 1.221748 1.407877 1.278646 1.432734 1.487758 1.758983 1.582646 1.487033 1.725404 1.647357 1.457496 1.768917 1.384378 1.814291 1.586890 1.881029 1.639393 1.811428 1.541985 1.654491 1.682382 1.998676 1.793558 1.929911 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8.750267029434D+02 PT8653.500S 2017-07-18T11:46:48.000+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 37 38 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.362319 -0.061965 -0.019874 0.287085 0.378076 -0.556114 -0.161252 -0.306429 -0.541790 -0.286573 0.468464 0.006558 -0.199790 -0.421648 0.369673 -0.788164 -0.383569 -0.387505 -0.220725 -0.225916 -0.230163 0.282601 0.303072 0.289169 0.278689 0.273472 0.287227 0.275514 0.275964 0.244449 0.242548 0.263097 0.248365 0.237636 0.251801 0.247911 0.253858 0.388565 1.00000 -10.09791 -10.08045 -10.07989 -10.07659 -10.07056 -10.05985 -10.05690 -10.05410 -10.04885 -10.03272 -10.01629 -10.00686 -10.00639 -10.00586 -10.00551 -10.00276 -1.10438 -1.08071 -0.94129 -0.92707 -0.90163 -0.87638 -0.85847 -0.83197 -0.81543 -0.78829 -0.77747 -0.77644 -0.73686 -0.71569 -0.69969 -0.67547 -0.64954 -0.63953 -0.63570 -0.62489 -0.60605 -0.59201 -0.57110 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81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 N 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S 1.13251 0.85923 0.96492 0.93691 1.17751 1.27679 0.92731 0.42296 0.49589 0.21814 1.15926 0.83090 0.83769 0.71660 0.99725 1.00676 1.05817 0.11543 0.04255 0.35096 1.16016 0.82980 0.92055 0.81401 1.02604 0.92931 0.81946 0.25765 0.28924 0.02673 1.17434 0.81384 0.76354 0.36650 0.88124 0.88474 0.81512 -0.11684 -0.04714 0.17452 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-0.000003887 -0.000003043 -0.000016330 -0.000005983 -0.000013651 -0.000001238 -0.000005361 0.000006449 0.000000044 0.000002774 0.000000842 -0.000000678 0.000004346 0.000002514 0.000000642 0.000006072 0.000006592 -0.000003777 -0.000002800 -0.000000179 0.000026698 0.000004338 -0.000000027 0.000003971 0.000000593 0.000002491 0.000003496 0.000000110 -0.000004378 -0.000021070 -0.000008870 0.000014048 0.000002326 -0.000004515 -0.000007704 0.000013541 0.000001019 -0.000009020 0.000011011 0.000007009 -0.000004045 -0.000004384 -0.000004263 -0.000001546 -0.000005383 -0.000000374 -0.000000855 0.000001142 -0.000000926 -0.000004254 0.000000686 -0.000000542 0.000008002 0.000000137 -0.000001487 0.000000993 0.000000120 0.000000428 0.000004394 -0.000001430 -0.000002119 -0.000001509 0.000000319 0.000001579 0.000000376 -0.000000501 0.000001035 0.000002600 0.000000184 0.000001191 0.000012124 -0.000001020 -0.000000430 -0.000002101 0.000000828 0.000002662 -0.000001576 0.000000332 -0.000000252 -0.000002790 0.000000144 0.000003419 -0.000003252 -0.000004191 -0.000004739 0.000001623 -0.000000252 0.000002584 -0.000003351 -0.000001686 -0.000004347 -0.000002637 0.000000368 0.000001372 -0.000004301 -0.000000443 -0.000002862 -0.000004318 0.000004116 0.000003139 -0.000007385 260.2053999999998 AuxInfo=1/0/N:16,21,19,20,13,17,18,10,14,8,7,9,6,11,15,5,12,4,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:38ONN2C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s2;s4;s5;s5;s9;s3s6;s7s10;s8s11;s12;s11;s15;s15;s17;s18;s19s20;s6;s6;s7;s8;s9;s10;s13;s14;s16;s16;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2121 CBGUSER 000125025 EM64L-G09RevD.01 18-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H17N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.2053999999998 1 1 AuxInfo=1/0/N:16,21,19,20,13,17,18,10,14,8,7,9,6,11,15,5,12,4,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:38ONN2C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s2;s4;s5;s5;s9;s3s6;s7s10;s8s11;s12;s11;s15;s15;s17;s18;s19s20;s6;s6;s7;s8;s9;s10;s13;s14;s16;s16;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-17543.inp" -scrdir="/scratch/" chk=000125025-Freq.chk nprocshared=8 mem=21GB #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 000125025 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000082 0.000025 0.056180 0.020874 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -3.661364e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1534.6477128551 244 572 244 73 73 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 38 38 38 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:16,21,19,20,13,17,18,10,14,8,7,9,6,11,15,5,12,4,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:38ONN2C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s2;s4;s5;s5;s9;s3s6;s7s10;s8s11;s12;s11;s15;s15;s17;s18;s19s20;s6;s6;s7;s8;s9;s10;s13;s14;s16;s16;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.085537 0.000000 1.442660 2.656653 0.000000 4.526323 1.406272 3.263468 0.000000 5.439495 2.449658 4.270393 1.447142 0.000000 3.703334 1.493179 2.370697 2.512975 3.828541 0.000000 4.588571 1.361924 3.221120 2.414701 2.805440 2.453077 0.000000 4.658363 2.478636 3.616897 1.423614 2.478785 2.917702 3.724444 0.000000 6.308788 3.754181 5.305312 2.482315 1.431641 4.995153 4.236773 2.843652 0.000000 5.845831 2.808185 4.657399 2.478363 1.427759 4.300695 2.422338 3.775776 2.497920 0.000000 6.419640 4.276150 5.541893 2.870750 2.471464 5.217165 5.094315 2.486196 1.399519 3.780767 0.000000 2.325101 2.535513 1.324893 3.268610 4.562809 1.542518 3.397356 3.371385 5.602601 5.106933 5.675543 0.000000 5.467636 2.420423 4.215533 2.836595 2.451295 3.771267 1.409247 4.259874 3.770347 1.399464 4.922691 4.633093 0.000000 5.632684 3.738251 4.771844 2.436053 2.821953 4.314188 4.850497 1.396773 2.430719 4.249382 1.438615 4.667812 5.084930 0.000000 2.908625 3.862544 2.560165 4.484279 5.863095 2.578051 4.785888 4.222034 6.779447 6.526288 6.624021 1.480548 6.072665 5.419846 0.000000 7.657241 5.787782 6.915504 4.382084 3.870149 6.686982 6.580271 3.854846 2.549436 5.047211 1.511967 7.070172 6.296187 2.555145 7.917095 0.000000 4.299407 4.377302 3.776592 5.093375 6.523682 2.905658 5.281725 4.798883 7.465120 7.174223 7.279886 2.512130 6.646713 6.015836 1.430366 8.570124 0.000000 2.815502 5.024741 3.154996 5.457783 6.768345 3.901738 5.943772 5.020082 7.538622 7.500515 7.247099 2.551277 7.142482 6.022399 1.428881 8.408803 2.452985 0.000000 5.265868 5.767333 5.005166 6.399282 7.842296 4.303631 6.687438 5.935492 8.697859 8.556448 8.376709 3.812658 8.053634 7.034114 2.470789 9.571483 1.407825 2.831341 0.000000 4.147847 6.267329 4.554327 6.685626 8.040628 5.023635 7.218616 6.105668 8.753533 8.827504 8.338884 3.834618 8.464607 7.029004 2.463070 9.417385 2.817695 1.409516 2.443433 0.000000 5.210782 6.588691 5.325800 7.099950 8.523351 5.195132 7.545982 6.512307 9.283962 9.304062 8.860309 4.335008 8.872930 7.492330 2.854982 9.964440 2.445474 2.453752 1.414440 1.413479 0.000000 4.241570 2.104680 2.972372 3.373957 4.536937 1.104180 2.512755 3.955042 5.811035 4.729503 6.168951 2.185493 3.910663 5.342389 3.000777 7.655736 3.009950 4.386574 4.365328 5.402328 5.403694 0.000000 4.445283 2.116743 3.224394 2.690841 4.081051 1.101918 3.252809 2.663668 5.058597 4.784438 5.052783 2.186486 4.461624 3.992404 2.732893 6.447202 2.695598 4.052217 3.973376 4.984147 4.963075 1.773255 0.000000 4.652969 2.091290 3.362694 3.377459 3.896273 2.580846 1.091713 4.568683 5.327133 3.425347 6.147296 3.442280 2.190617 5.794490 4.713048 7.643764 5.091239 5.909338 6.464074 7.124634 7.370419 2.190955 3.487260 0.000000 4.360072 2.757083 3.414511 2.200376 3.480856 2.592093 4.112421 1.092256 3.934957 4.673094 3.463069 2.843497 4.925610 2.150958 3.375948 4.706030 3.865531 4.160265 4.914206 5.137633 5.469611 3.648336 2.120497 4.761875 0.000000 7.139325 4.623483 6.176547 3.467361 2.177028 5.958424 4.867801 3.939198 1.095676 2.714750 2.166827 6.581749 4.107701 3.434373 7.812268 2.773716 8.518160 8.559227 9.771074 9.800064 10.359542 6.703288 6.080091 5.950491 5.030550 0.000000 6.733505 3.903136 5.631972 3.470519 2.184392 5.395585 3.420901 4.658649 2.731163 1.094987 4.126084 6.168190 2.169771 4.892479 7.595286 5.161061 8.267325 8.525281 9.647446 9.865397 10.377907 5.798736 5.859276 4.343954 5.627892 2.488009 0.000000 6.119210 3.392218 4.950289 3.927133 3.453942 4.612954 2.159900 5.350419 4.675212 2.182662 5.909987 5.436609 1.091497 6.158577 6.867195 7.223807 7.413623 7.934892 8.815867 9.257043 9.655936 4.554241 5.367594 2.512409 5.992634 4.835702 2.530167 0.000000 6.066538 4.625012 5.367033 3.425242 3.917804 4.947901 5.824612 2.151468 3.418689 5.345173 2.186730 5.144819 6.153822 1.095910 5.634452 2.741307 6.169978 6.070653 7.012270 6.912781 7.352477 5.998524 4.473519 6.711797 2.456265 4.336521 5.971725 7.233911 0.000000 8.289191 6.299341 7.530304 4.923293 4.104460 7.358917 6.905593 4.662453 2.675188 5.050662 2.178814 7.800531 6.398179 3.482644 8.761534 1.101649 9.447494 9.288099 10.511386 10.359323 10.935802 8.273161 7.211063 7.993506 5.605602 2.438971 4.926795 7.220378 3.815032 0.000000 8.347905 6.255231 7.550055 4.874803 4.509573 7.041042 7.124975 4.194412 3.277836 5.720498 2.169419 7.529850 6.924941 2.869275 8.259329 1.105782 8.757080 8.792118 9.678008 9.698188 10.118975 7.987891 6.637086 8.165168 4.930339 3.542693 5.873845 7.871558 2.796589 1.784610 0.000000 7.534469 6.267976 6.986798 4.880362 4.514248 7.053846 7.129252 4.190820 3.282580 5.721555 2.169799 7.206742 6.924495 2.860113 7.956651 1.105674 8.713107 8.262087 9.638956 9.223783 9.875929 8.085107 6.839457 8.167673 4.912971 3.548431 5.873063 7.867606 2.772756 1.785024 1.775353 0.000000 4.851489 3.993905 4.038017 4.833381 6.228509 2.530987 4.807046 4.710656 7.247765 6.783740 7.175163 2.743745 6.183315 5.987809 2.205768 8.517296 1.095921 3.458806 2.150521 3.912956 3.423516 2.379095 2.215561 4.561479 3.886725 8.272961 7.874286 6.910403 6.251725 9.345480 8.656675 8.797624 0.000000 2.142973 5.152094 2.908536 5.468557 6.649426 4.278310 6.007271 5.075615 7.352907 7.359933 7.086103 2.781655 7.077277 5.969954 2.184720 8.196580 3.444551 1.089870 3.921132 2.169288 3.438076 4.862813 4.585893 6.051872 4.367269 8.319340 8.324073 7.853556 6.047395 9.027119 8.691648 7.955364 4.370140 0.000000 6.297204 6.375830 5.929782 7.042159 8.479167 4.907391 7.253534 6.592754 9.343070 9.168641 9.021492 4.682230 8.629962 7.679612 3.459242 10.204295 2.170873 3.926038 1.094760 3.437423 2.179821 4.821353 4.455662 6.976561 5.581223 10.412839 10.259414 9.362790 7.638694 11.148280 10.219710 10.338333 2.464165 5.015788 0.000000 4.579500 7.166767 5.246424 7.499906 8.803049 6.002877 8.110396 6.861711 9.433919 9.615521 8.956689 4.715638 9.304838 7.668557 3.450605 9.943078 3.912552 2.167582 3.436525 1.094859 2.177182 6.424866 5.995543 8.042177 5.925950 10.460206 10.622373 10.093934 7.471922 10.889647 10.250022 9.638083 5.007775 2.489425 4.343972 0.000000 6.215693 7.659508 6.406867 8.146373 9.573884 6.254662 8.621091 7.494976 10.293613 10.380810 9.804341 5.429784 9.955283 8.410535 3.949793 10.847757 3.437652 3.444847 2.180631 2.181252 1.094813 6.424469 5.962283 8.423954 6.430755 11.375861 11.454835 10.734750 8.182720 11.847372 10.947587 10.723847 4.322119 4.340482 2.513250 2.511768 0.000000 0.992912 4.378375 1.927051 4.749011 5.425454 4.296356 4.673745 5.044800 6.262996 5.683598 6.504222 3.100916 5.337409 5.914768 3.874040 7.701149 5.246373 3.788780 6.248419 5.091734 6.190258 4.808732 5.126970 4.782965 4.939925 6.979484 6.464102 5.894803 6.431528 8.224717 8.492127 7.559496 5.723936 3.023491 7.269687 5.437328 7.181262 0.000000 C18H17N2O(1+) C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.2053999999998 AuxInfo=1/0/N:16,21,19,20,13,17,18,10,14,8,7,9,6,11,15,5,12,4,3,2,1/E:(3,4)(6,7)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,14.3,15.3,16.3,17.3,18.3,19.2/rA:38ONN2C3C3CC3C3C3C3C3C3C3C3C3CC3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;s1;s2;s4;s2;s2;s4;s5;s5;s9;s3s6;s7s10;s8s11;s12;s11;s15;s15;s17;s18;s19s20;s6;s6;s7;s8;s9;s10;s13;s14;s16;s16;s16;s17;s18;s19;s20;s21;s1;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5361336 0.1754304 0.1542237 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= 12880 NPrTT= 66195 LenC2= 11268 LenP2D= 36017. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 244 RedAO= T EigKep= 5.08D-04 NBF= 244 NBsUse= 244 1.00D-06 EigRej= -1.00D+00 NBFU= 244 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= 240 240 240 240 240 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -879.135067991394 -879.135551306611 -0.000483315217 -879.189598522767 -0.054047216156 -879.148668096089 0.040930426677 -879.374842595029 -0.226174498940 -879.410065937306 -0.035223342277 -879.414689694687 -0.004623757381 -879.416593340542 -0.001903645855 -879.416735527577 -0.000142187035 -879.416752870416 -0.000017342839 -879.416756747854 -0.000003877438 -879.416821660939 -0.000064913085 -879.416821052098 0.000000608842 -879.416822126123 -0.000001074026 -879.416822247282 -0.000000121158 -879.416822306224 -0.000000058943 -879.416822313546 -0.000000007321 -879.416822313904 -0.000000000358 -879.416822313936 -0.000000000032 -879.416822313930 0.000000000007 -879.416822314 20 8.750264384623e+02 -5.095266289087e+03 1.806175315456e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=454274989. IVT= 201054 IEndB= 201054 NGot= 2818572288 MDV= 2371650240 LenX= 2371650240 LenY= 2371590263 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 2818571660 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=454085231. 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= 29890 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.25D-14 1.00D-09 XBig12= 6.55D+02 1.79D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.25D-14 1.00D-09 XBig12= 1.61D+02 2.31D+00. 114 vectors produced by pass 2 Test12= 1.25D-14 1.00D-09 XBig12= 8.50D-01 7.46D-02. 114 vectors produced by pass 3 Test12= 1.25D-14 1.00D-09 XBig12= 2.14D-04 1.03D-03. 84 vectors produced by pass 4 Test12= 1.25D-14 1.00D-09 XBig12= 4.63D-08 2.03D-05. 9 vectors produced by pass 5 Test12= 1.25D-14 1.00D-09 XBig12= 4.36D-12 1.70D-07. 3 vectors produced by pass 6 Test12= 1.25D-14 1.00D-09 XBig12= 1.52D-15 3.60D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 552 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 218.54 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 274.499 -19.045 224.438 27.623 2.862 156.691 492.740 -60.592 495.408 88.096 2.547 335.565 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2496.200S 2017-07-18T11:52:11.000+02:00 -18.91849 -14.24487 -14.16892 -10.11772 -10.11564 -10.09791 -10.08045 -10.07990 -10.07659 -10.07056 -10.05986 -10.05691 -10.05410 -10.04886 -10.03272 -10.01628 -10.00686 -10.00639 -10.00586 -10.00551 -10.00276 -1.10438 -1.08071 -0.94129 -0.92707 -0.90163 -0.87639 -0.85847 -0.83198 -0.81543 -0.78829 -0.77747 -0.77644 -0.73686 -0.71569 -0.69969 -0.67547 -0.64954 -0.63953 -0.63570 -0.62489 -0.60605 -0.59201 -0.57110 -0.56069 -0.55820 -0.54373 -0.54019 -0.53460 -0.52464 -0.51800 -0.50985 -0.50861 -0.49550 -0.49248 -0.48380 -0.47935 -0.46761 -0.46357 -0.46276 -0.44991 -0.44668 -0.43898 -0.43196 -0.42710 -0.41517 -0.40014 -0.37643 -0.36119 -0.35607 -0.34430 -0.32790 -0.31506 -0.25419 -0.20017 -0.19079 -0.17076 -0.13793 -0.11509 -0.10999 -0.09431 -0.06538 -0.05124 -0.03768 -0.03140 -0.02937 -0.02347 -0.01859 -0.00964 0.00095 0.00322 0.00741 0.01230 0.02213 0.02398 0.03278 0.04276 0.04467 0.05192 0.05797 0.06529 0.06917 0.07408 0.07616 0.08355 0.08695 0.09356 0.10493 0.11266 0.12026 0.12581 0.12680 0.13596 0.13876 0.14391 0.14950 0.16134 0.16461 0.17225 0.17689 0.18455 0.18871 0.19349 0.20348 0.20613 0.20819 0.21569 0.22055 0.22186 0.23198 0.23375 0.23972 0.24593 0.24877 0.25124 0.26118 0.26690 0.26984 0.27577 0.27895 0.28436 0.28743 0.29005 0.29109 0.30100 0.30493 0.31178 0.31967 0.32333 0.33125 0.33899 0.35029 0.36098 0.36404 0.37023 0.38027 0.38923 0.40344 0.40719 0.42194 0.43176 0.45099 0.46058 0.47603 0.47941 0.48912 0.50049 0.50324 0.51526 0.52517 0.53204 0.53910 0.55483 0.57171 0.57365 0.58070 0.60543 0.62120 0.63873 0.65706 0.66798 0.71445 0.72659 0.73911 0.75881 0.76911 0.78273 0.79344 0.80659 0.81972 0.83082 0.83358 0.85253 0.85693 0.86550 0.87221 0.88808 0.89785 0.92540 0.93905 0.95523 0.96108 0.96621 0.99219 1.00239 1.01388 1.04680 1.05928 1.06545 1.08819 1.12966 1.13858 1.16671 1.19733 1.20412 1.22605 1.26545 1.28803 1.31514 1.35451 1.40793 1.41344 1.53156 22.14009 22.21712 22.30167 22.38038 22.40843 22.43272 22.44376 22.45157 22.46400 22.50587 22.51790 22.53126 22.57398 22.58155 22.58457 22.59868 22.64140 22.67402 31.34412 31.38914 41.34230 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 O N N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.412165 -0.115441 -0.072868 0.289785 0.362674 -0.529539 -0.156739 -0.292273 -0.566979 -0.272419 0.442328 0.085288 -0.191375 -0.334953 0.324666 -0.785597 -0.354667 -0.331934 -0.247073 -0.227956 -0.215612 0.265024 0.274207 0.278109 0.278247 0.266471 0.281588 0.270940 0.263737 0.241339 0.254089 0.253360 0.237018 0.299072 0.245961 0.248822 0.253100 0.391763 1.00000 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 N N C C C C C C C C C C C C C C C C C C -0.020402 -0.115441 -0.072868 0.289785 0.362674 0.009692 0.121370 -0.014025 -0.300508 0.009168 0.442328 0.085288 0.079565 -0.071215 0.324666 -0.036809 -0.117649 -0.032862 -0.001112 0.020866 0.037488 1.00000 2.15002106e+00 -6.72479645e-01 -5.00668237e-01 2.74499083e+02 -1.90451813e+01 2.24437507e+02 2.76226790e+01 2.86169634e+00 1.56691363e+02 -8.0349 -0.0006 -0.0006 -0.0004 3.1313 9.4309 11.8855 30.5041 47.0001 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 9.3664 30.4729 46.9792 51.5086 84.7343 112.6306 129.2427 143.4168 169.0548 227.5206 240.4803 258.3226 275.7587 285.0134 314.6106 369.3669 396.5459 404.2031 413.0760 442.7371 467.4442 483.5594 487.6343 491.4698 520.6486 540.0145 597.5873 602.9545 615.3863 618.8211 672.6098 693.7891 700.0094 722.9839 742.2389 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