Gaussian 09 GINC-KIMIK2069 CBGUSER 000158574 EM64L-G09RevD.01 2-Sep-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 244.1613999999999 0 1 AuxInfo=1/0/N:9,10,11,17,18,15,19,7,12,14,16,8,13,6,5,4,3,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.2,10.3,11.3,13.3,15.1/rA:39OOONN1CCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s7;s6;s6;s6;s2s8;s2;s13;s13;s3s15;s14;s16s17;s5s14;s4;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s15;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-530.inp" -scrdir="/scratch/" chk=000158574.chk nprocshared=4 mem=3GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000158574 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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 1 1 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 8 35 12 13 16 39 6 7 20 19 9 10 11 8 21 22 12 23 24 25 26 27 28 29 30 31 32 33 34 14 15 17 19 16 36 18 18 37 38 1.4304 0.9725 1.4242 1.3692 1.361 0.9726 1.4665 1.4531 1.0191 1.1613 1.5324 1.5324 1.5333 1.5306 1.0943 1.0951 1.5271 1.0966 1.0964 1.096 1.0964 1.0951 1.0967 1.0974 1.0946 1.0973 1.0962 1.0964 1.0968 1.392 1.3922 1.3948 1.431 1.3949 1.0861 1.3949 1.3949 1.0875 1.0866 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 12 16 6 6 7 4 4 4 9 9 10 4 4 4 8 8 21 1 1 1 7 7 12 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 2 2 2 8 8 33 2 2 14 13 13 17 13 13 16 3 3 15 14 14 18 16 16 17 1 2 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 35 13 39 7 20 20 9 10 11 10 11 11 8 21 22 21 22 22 7 12 23 12 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 8 33 34 33 34 34 14 15 15 17 19 19 16 36 36 15 18 18 18 37 37 17 38 38 107.6031 116.7037 109.0371 110.5784 109.1881 110.0122 108.5901 108.5799 109.3736 110.0673 110.0959 110.0975 112.0814 113.4184 111.7463 107.2567 105.4818 106.348 108.1787 108.6835 107.2788 113.284 110.2532 108.9751 111.3908 111.1949 111.3268 107.4951 107.726 107.5115 113.6634 111.7832 110.071 108.5951 105.6485 106.6743 113.756 110.0447 111.6658 105.6884 108.6061 106.6783 108.848 112.9084 107.8593 108.9935 109.016 109.148 121.0265 118.5838 120.3897 119.8095 121.0464 119.1441 119.7987 122.1056 118.0596 120.0069 119.9874 120.0057 120.0083 120.9154 119.0763 119.9882 120.3397 119.6721 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A67 A68 5 5 19 19 14 14 1 1 -1 -2 180.0074 estimate D2E/DX2|estimate D2E/DX2 180.0048 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 35 35 35 13 13 13 12 12 39 39 7 7 7 20 20 20 6 6 6 20 20 20 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 9 9 9 10 10 10 4 4 4 21 21 21 22 22 22 1 1 1 7 7 7 23 23 23 2 2 15 15 2 2 14 14 13 13 19 19 13 13 36 36 3 3 15 15 14 14 37 37 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 8 8 8 12 12 12 13 13 16 16 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 18 7 12 23 8 33 34 14 15 15 18 9 10 11 9 10 11 8 21 22 8 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 12 23 1 12 23 1 12 23 2 33 34 2 33 34 2 33 34 17 19 17 19 16 36 16 36 18 37 18 37 3 18 3 18 17 38 17 38 16 38 16 38 60.8797 -175.7368 -58.0488 -150.7081 -29.5364 91.1463 150.0012 -30.0093 0.1708 -179.8201 -179.5696 -59.9013 60.2624 59.2521 178.9203 -60.916 -179.8433 -58.2034 61.9956 -59.1547 62.4853 -177.3157 -60.7685 179.3517 59.494 -179.5035 60.6166 -59.2411 58.9497 -60.9302 179.2121 74.68 -48.69 -167.0486 -166.5787 70.0513 -48.3073 -45.0329 -168.4028 73.2386 -73.5774 168.0584 49.7858 167.1812 48.817 -69.4556 45.6524 -72.7118 169.0156 -177.3498 62.0947 -60.324 57.5409 -63.0146 174.5667 -55.5303 -176.0859 61.4954 -61.6536 174.8081 55.76 58.6154 -64.9229 176.0289 -178.2584 58.2033 -60.8449 179.9956 -0.0032 0.0063 -179.9925 -179.995 -2.2225 -0.0054 177.7671 -0.0059 179.9867 179.9929 -0.0145 -179.9868 0.0041 2.1514 -177.8577 179.9871 -0.0095 -0.0038 179.9996 0.0047 -179.9986 -179.9881 0.0086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 208 234 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10735 LenP2D= 34353. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.21D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 Using GEDIIS/GDIIS optimizer. local minimum Step number 15 out of a maximum of 208 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00148 0.00317 0.00339 0.00382 0.00612 0.00636 0.00831 0.01015 0.01233 0.02045 0.02155 0.02157 0.02158 0.02162 0.02168 0.02172 0.02206 0.02210 0.02250 0.02280 0.02721 0.04290 0.04625 0.04973 0.05086 0.05328 0.05335 0.05516 0.05546 0.05559 0.05587 0.05611 0.05631 0.05895 0.06150 0.06502 0.07549 0.07833 0.09347 0.09539 0.11190 0.12164 0.12895 0.13581 0.14826 0.15204 0.15499 0.15881 0.15988 0.15998 0.16000 0.16000 0.16003 0.16004 0.16016 0.16030 0.16038 0.16047 0.16279 0.16576 0.16945 0.20471 0.21809 0.22470 0.23080 0.24364 0.24577 0.24971 0.25225 0.25878 0.28180 0.28813 0.29225 0.29549 0.30082 0.31166 0.33918 0.33979 0.34010 0.34051 0.34071 0.34075 0.34091 0.34093 0.34133 0.34203 0.34251 0.34288 0.34315 0.34674 0.35089 0.35232 0.35400 0.37393 0.38972 0.40661 0.41021 0.41888 0.42574 0.43296 0.44035 0.45155 0.46130 0.46789 0.47430 0.49616 0.51931 0.52794 0.52872 0.54899 1.24107 RFO step: Lambda=-6.12257247D-07. 1 2 3 0.00271189 0.00000573 0.00000000 0.00000353 0.00000007 0.00000007 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 A67 A68 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 2.79134 1.87176 2.79524 2.61976 2.64363 1.87006 2.84364 2.79368 1.94911 2.26258 2.92552 2.92659 2.94411 2.92613 2.10062 2.09207 2.89436 2.10034 2.09249 2.08732 2.08771 2.09001 2.08691 2.08857 2.09019 2.09025 2.09031 2.09000 2.08996 2.70631 2.67011 2.68445 2.70879 2.67673 2.06928 2.67446 2.65282 2.06752 2.06416 1.90665 2.09414 1.94813 2.05569 1.90434 1.89436 1.84757 1.90871 1.96053 1.90703 1.91156 1.92638 1.93260 1.98660 1.90062 1.88159 1.87973 1.87919 1.94065 1.84039 1.92009 1.99470 1.89902 1.86673 1.93359 1.93319 1.92516 1.88027 1.89263 1.89773 1.95368 1.92132 1.92465 1.89048 1.87238 1.89981 1.94080 1.93315 1.93401 1.87789 1.88391 1.89205 1.89433 1.88848 1.93056 1.93363 1.88510 1.93169 2.00800 2.17679 2.09837 2.07739 2.08294 2.12232 2.07971 2.10623 2.09722 2.13123 2.03221 2.11974 2.11566 2.07336 2.09415 2.07524 2.08148 2.12644 3.13354 3.11294 0.78245 2.95345 -1.32257 3.00315 -1.18064 0.93796 2.95193 -0.19710 -0.00810 3.13421 2.99331 -1.23729 0.90781 0.82464 2.87723 -1.26085 2.75151 -1.40869 0.68784 -1.35804 0.76494 2.86147 -1.10070 3.09695 0.99506 3.12877 1.04324 -1.05865 1.01671 -1.06882 3.11247 1.13964 -0.96400 -3.06049 -3.12867 1.05088 -1.04561 -1.02565 -3.12928 1.05741 -1.11425 3.08171 0.98114 3.12119 1.03396 -1.06661 1.02088 -1.06635 3.11627 2.98996 0.90898 -1.17583 0.80634 -1.27464 2.92374 -1.21688 2.98532 0.90051 -1.56052 2.65156 0.53324 0.57613 -1.49498 2.66989 2.67900 0.60789 -1.51042 3.11070 -0.06560 -0.02382 3.08307 -3.11149 0.02222 0.02230 -3.12717 0.00934 -3.13949 -3.09674 0.03761 3.13598 -0.00636 0.00222 -3.14012 3.13292 -0.00101 -0.00797 3.14128 0.00634 3.14007 -3.12793 0.00580 -0.00004 -0.00007 0.00021 0.00011 0.00008 -0.00001 -0.00006 0.00005 0.00002 -0.00019 -0.00003 0.00005 -0.00006 0.00005 0.00005 0.00000 0.00008 -0.00004 -0.00002 0.00001 0.00000 0.00003 0.00000 0.00004 0.00006 0.00003 0.00001 -0.00004 -0.00004 -0.00016 0.00004 0.00006 0.00007 0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00003 0.00008 -0.00002 -0.00017 0.00009 0.00001 0.00000 -0.00002 0.00001 0.00003 0.00000 0.00000 0.00007 -0.00001 -0.00002 -0.00003 -0.00002 0.00001 -0.00003 -0.00002 0.00002 0.00003 -0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00004 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00002 0.00002 0.00001 -0.00002 -0.00003 0.00000 0.00005 -0.00001 0.00001 -0.00005 0.00004 0.00001 0.00003 0.00001 -0.00004 -0.00002 0.00003 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00000 0.00002 0.00005 -0.00009 -0.00006 -0.00006 -0.00003 0.00001 0.00003 0.00003 -0.00001 0.00001 0.00000 0.00000 -0.00003 -0.00001 -0.00003 0.00002 0.00003 0.00002 0.00003 0.00003 0.00002 0.00002 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00002 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 0.00000 0.00002 0.00001 -0.00003 -0.00001 -0.00001 0.00001 0.00003 0.00000 0.00000 0.00002 -0.00002 0.00001 0.00004 0.00000 0.00000 0.00002 -0.00001 -0.00003 -0.00001 -0.00004 -0.00002 0.00000 -0.00003 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00008 -0.00005 0.00017 0.00006 0.00011 -0.00002 -0.00001 0.00016 0.00003 -0.00008 -0.00006 0.00002 -0.00006 -0.00008 -0.00004 -0.00001 0.00001 -0.00001 -0.00004 -0.00003 -0.00002 0.00001 -0.00005 0.00000 0.00000 -0.00003 -0.00001 -0.00009 -0.00004 -0.00005 -0.00002 0.00001 -0.00003 -0.00013 -0.00001 -0.00001 -0.00008 -0.00001 0.00000 0.00011 -0.00029 -0.00010 -0.00028 0.00019 0.00017 -0.00002 -0.00015 0.00024 -0.00001 0.00003 -0.00009 0.00010 0.00001 0.00004 -0.00002 -0.00018 0.00003 -0.00012 0.00005 -0.00005 0.00007 -0.00012 0.00017 -0.00002 -0.00007 -0.00006 0.00001 0.00009 0.00006 -0.00004 0.00003 0.00002 -0.00006 0.00005 0.00001 -0.00002 0.00000 0.00015 -0.00008 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0.00068 0.00147 0.00145 0.00098 0.00118 0.00115 0.00069 0.00118 0.00115 0.00068 -0.00134 -0.00139 -0.00172 -0.00149 -0.00155 -0.00187 -0.00129 -0.00134 -0.00166 -0.00004 0.00025 -0.00047 -0.00018 -0.00010 -0.00026 0.00038 0.00022 0.00021 0.00036 -0.00009 0.00005 0.00008 -0.00003 0.00024 0.00013 -0.00033 -0.00014 -0.00023 -0.00004 0.00013 -0.00006 -0.00001 -0.00020 2.79108 1.87163 2.79582 2.62000 2.64396 1.87005 2.84361 2.79382 1.94914 2.26244 2.92550 2.92679 2.94383 2.92615 2.10072 2.09204 2.89444 2.10027 2.09242 2.08732 2.08768 2.09004 2.08687 2.08861 2.09029 2.09023 2.09032 2.08989 2.08982 2.70608 2.67023 2.68459 2.70879 2.67654 2.06926 2.67449 2.65269 2.06752 2.06418 1.90689 2.09414 1.94786 2.05497 1.90448 1.89386 1.84752 1.90860 1.96067 1.90711 1.91167 1.92621 1.93298 1.98660 1.90035 1.88165 1.87940 1.87930 1.94035 1.84036 1.91995 1.99511 1.89883 1.86699 1.93352 1.93309 1.92505 1.88027 1.89286 1.89779 1.95359 1.92139 1.92478 1.89025 1.87245 1.89985 1.94079 1.93298 1.93425 1.87775 1.88386 1.89217 1.89447 1.88830 1.93024 1.93394 1.88498 1.93186 2.00794 2.17684 2.09838 2.07744 2.08307 2.12215 2.07959 2.10627 2.09730 2.13122 2.03205 2.11992 2.11563 2.07323 2.09430 2.07514 2.08128 2.12674 3.13434 3.11255 0.77488 2.94619 -1.32961 3.00385 -1.17959 0.93890 2.95223 -0.19634 -0.00826 3.13415 2.99111 -1.23948 0.90543 0.82357 2.87616 -1.26211 2.75483 -1.40501 0.69149 -1.35552 0.76783 2.86433 -1.10055 3.09721 0.99538 3.12904 1.04361 -1.05822 1.01706 -1.06837 3.11299 1.13829 -0.96506 -3.06172 -3.13009 1.04974 -1.04692 -1.02698 -3.13033 1.05619 -1.11349 3.08275 0.98199 3.12185 1.03490 -1.06586 1.02147 -1.06547 3.11695 2.99144 0.91043 -1.17484 0.80752 -1.27349 2.92443 -1.21571 2.98647 0.90120 -1.56186 2.65016 0.53153 0.57463 -1.49653 2.66802 2.67771 0.60655 -1.51209 3.11066 -0.06534 -0.02429 3.08289 -3.11159 0.02196 0.02268 -3.12695 0.00955 -3.13914 -3.09683 0.03767 3.13606 -0.00639 0.00246 -3.13999 3.13259 -0.00116 -0.00820 3.14124 0.00648 3.14001 -3.12794 0.00560 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000212 0.000039 0.009644 0.002711 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.225737e-06 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 1 1 2 2 3 3 4 4 4 5 6 6 6 7 7 7 8 8 9 9 9 10 10 10 11 11 11 12 12 13 13 14 14 15 15 16 17 17 18 8 35 12 13 16 39 6 7 20 19 9 10 11 8 21 22 12 23 24 25 26 27 28 29 30 31 32 33 34 14 15 17 19 16 36 18 18 37 38 1.4771 0.9905 1.4792 1.3863 1.3989 0.9896 1.5048 1.4784 1.0314 1.1973 1.5481 1.5487 1.558 1.5484 1.1116 1.1071 1.5316 1.1115 1.1073 1.1046 1.1048 1.106 1.1043 1.1052 1.1061 1.1061 1.1061 1.106 1.106 1.4321 1.413 1.4206 1.4334 1.4165 1.095 1.4153 1.4038 1.0941 1.0923 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 8 12 16 6 6 7 4 4 4 9 9 10 4 4 4 8 8 21 1 1 1 7 7 12 6 6 6 24 24 25 6 6 6 27 27 28 6 6 6 30 30 31 2 2 2 8 8 33 2 2 14 13 13 17 13 13 16 3 3 15 14 14 18 16 16 17 1 2 3 4 4 4 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 11 11 11 11 11 11 12 12 12 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 35 13 39 7 20 20 9 10 11 10 11 11 8 21 22 21 22 22 7 12 23 12 23 23 24 25 26 25 26 26 27 28 29 28 29 29 30 31 32 31 32 32 8 33 34 33 34 34 14 15 15 17 19 19 16 36 36 15 18 18 18 37 37 17 38 38 109.2429 119.9855 111.6198 117.7825 109.1106 108.5388 105.858 109.361 112.33 109.265 109.5242 110.3735 110.7296 113.8236 108.8974 107.8073 107.7003 107.6694 111.1911 105.4464 110.0133 114.2878 108.8059 106.9558 110.7863 110.7637 110.3035 107.7314 108.4398 108.7319 111.9375 110.0833 110.2741 108.3164 107.2797 108.8512 111.1997 110.7614 110.8105 107.595 107.9404 108.4064 108.5369 108.202 110.6132 110.7888 108.0085 110.6774 115.0501 124.721 120.2276 119.0258 119.3434 121.5999 119.1589 120.6779 120.1617 122.1105 116.4372 121.4523 121.2183 118.7946 119.9859 118.9026 119.26 121.8359 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A67 5 19 14 1 -1 179.5389 -DE/DX|=|0.0001 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 35 35 35 13 13 13 12 12 39 39 7 7 7 20 20 20 6 6 6 20 20 20 4 4 4 10 10 10 11 11 11 4 4 4 9 9 9 11 11 11 4 4 4 9 9 9 10 10 10 4 4 4 21 21 21 22 22 22 1 1 1 7 7 7 23 23 23 2 2 15 15 2 2 14 14 13 13 19 19 13 13 36 36 3 3 15 15 14 14 37 1 1 1 2 2 2 2 2 3 3 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 8 8 8 12 12 12 13 13 16 16 6 6 6 6 6 6 7 7 7 7 7 7 9 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 8 8 8 8 8 8 8 8 8 12 12 12 12 12 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 18 18 18 7 12 23 8 33 34 14 15 15 18 9 10 11 9 10 11 8 21 22 8 21 22 24 25 26 24 25 26 24 25 26 27 28 29 27 28 29 27 28 29 30 31 32 30 31 32 30 31 32 1 12 23 1 12 23 1 12 23 2 33 34 2 33 34 2 33 34 17 19 17 19 16 36 16 36 18 37 18 37 3 18 3 18 17 38 17 38 16 38 16 44.8311 169.2201 -75.7778 172.0678 -67.6459 53.7409 169.1333 -11.293 -0.4639 179.5768 171.5038 -70.8915 52.0139 47.2484 164.8531 -72.2415 157.6499 -80.7123 39.4102 -77.81 43.8279 163.9504 -63.0656 177.4422 57.0129 179.2654 59.7732 -60.6561 58.2531 -61.2391 178.3316 65.2966 -55.2331 -175.3529 -179.2594 60.2109 -59.9089 -58.7652 -179.2948 60.5853 -63.8416 176.5689 56.2154 178.8309 59.2414 -61.112 58.4921 -61.0974 178.5491 171.3121 52.0804 -67.37 46.2 -73.0316 167.518 -69.7223 171.0461 51.5957 -89.4111 151.923 30.5527 33.0097 -85.6562 152.9735 153.4953 34.8294 -86.5409 178.2298 -3.7583 -1.3647 176.6472 -178.2754 1.2732 1.2776 -179.1738 0.5352 -179.8796 -177.43 2.1552 179.6783 -0.3644 0.1273 -179.9154 179.503 -0.0581 -0.4565 179.9823 0.3633 179.9127 -179.217 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 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0.000000 5.379344 5.447486 10.005200 2.491584 5.964087 1.548687 3.150200 4.285916 2.525309 0.000000 5.433016 4.750771 9.428699 2.544226 3.897292 1.557958 3.037769 4.559068 2.536935 2.550615 0.000000 2.394342 1.479175 5.276096 2.964358 4.829429 4.467884 2.587386 1.531630 5.128676 5.218008 5.220123 0.000000 4.286164 1.386320 3.736953 4.146521 3.551548 5.411015 4.124853 3.751632 5.678141 6.636943 5.769636 2.481845 0.000000 5.329185 2.377833 4.221914 4.659348 2.630458 5.650458 4.787579 4.807834 5.762038 7.055154 5.715847 3.748751 1.432116 0.000000 4.848485 2.479869 2.463743 5.191479 4.905576 6.542809 5.155868 4.422291 6.724874 7.657942 7.070279 2.942635 1.412962 2.466748 0.000000 6.204189 3.743528 1.398946 6.419857 5.452472 7.681732 6.478482 5.828965 7.698283 8.888377 8.126742 4.355450 2.439905 2.824223 1.416464 0.000000 6.585589 3.684284 3.679416 6.010715 3.591292 6.955715 6.199817 6.127481 6.892834 8.388664 7.005556 4.933000 2.458273 1.420550 2.832939 2.427785 0.000000 6.969145 4.225998 2.392271 6.782481 4.930600 7.875736 6.934402 6.567466 7.787287 9.226025 8.113405 5.190552 2.843506 2.460858 2.470092 1.415261 1.403812 0.000000 5.416378 2.722787 5.654374 4.189859 1.197308 4.883632 4.374689 4.848347 5.051575 6.364477 4.640393 4.180021 2.473385 1.433429 3.767835 4.256738 2.491308 3.777032 0.000000 4.087997 2.392979 6.802588 1.031425 3.351027 2.084347 2.054015 2.828175 2.515870 3.373996 2.845384 2.779946 3.354476 3.729569 4.469460 5.599037 5.044153 5.853824 3.292854 0.000000 2.620467 2.597874 7.511069 2.179160 3.641660 3.046285 1.111600 2.164740 4.288774 3.881170 2.989961 2.923852 3.881338 4.322839 5.059559 6.294888 5.734715 6.591691 3.750829 2.375268 0.000000 2.802456 3.842360 8.659676 2.114538 5.198853 2.675399 1.107075 2.160017 4.139710 2.737482 3.080750 3.506502 5.219129 5.868897 6.214705 7.557469 7.285792 8.034413 5.366158 2.951028 1.791178 0.000000 2.130947 3.343053 7.288337 2.793585 6.107812 4.039698 2.177748 1.111453 5.014896 4.125585 5.007402 2.138723 4.564860 5.697444 5.053406 6.464539 6.977054 7.316380 5.789470 3.330578 3.073920 2.423461 0.000000 6.375242 4.530248 8.225530 2.709726 3.875287 2.199882 4.064098 5.090840 1.107298 3.499751 2.772798 5.047601 5.101285 4.974248 6.186797 7.024084 6.007431 6.961569 4.227876 2.348454 4.312769 4.606655 5.386563 0.000000 7.163472 5.947724 9.895113 3.416986 5.333745 2.197535 4.706295 5.887091 1.104562 2.773006 2.795871 6.211182 6.719248 6.692014 7.794266 8.724365 7.777279 8.731588 5.861617 3.571329 5.119862 4.852599 5.961397 1.786381 0.000000 6.312528 5.018914 8.656866 2.650238 5.403904 2.191832 4.099288 4.889248 1.104771 2.773402 3.504891 5.009852 5.763182 6.037140 6.625444 7.612107 7.120051 7.846796 5.566721 2.770464 4.763830 4.432703 4.800552 1.794579 1.795646 0.000000 4.882744 5.536333 10.265929 2.811740 6.232682 2.213921 2.914401 4.030493 3.507224 1.105987 2.811220 5.218462 6.832191 7.326144 7.856940 9.152263 8.713708 9.545403 6.636848 3.791650 3.605033 2.151684 3.878092 4.375657 3.794844 3.799174 0.000000 5.473391 5.570166 9.843638 2.702065 6.558527 2.189198 3.471727 4.265593 2.766338 1.104347 3.512915 5.105053 6.722687 7.297020 7.584032 8.829801 8.594151 9.294311 6.795082 3.576752 4.397548 3.145924 3.852103 3.789026 3.120824 2.554995 1.791779 0.000000 6.431422 6.415237 10.945288 3.454256 6.495103 2.192297 4.166267 5.376552 2.767100 1.105225 2.800269 6.284792 7.554081 7.842719 8.620270 9.801263 9.141544 10.048460 7.033388 4.224262 4.774815 3.709439 5.225650 3.784347 2.555108 3.125884 1.780704 1.797180 0.000000 4.937343 4.830346 9.688067 2.852113 4.239203 2.212905 2.781596 4.319820 3.511175 2.800321 1.106081 5.215001 5.968239 6.011039 7.267521 8.393215 7.355582 8.445541 4.960359 3.312378 2.586865 2.574717 4.818496 3.801477 3.808492 4.369495 2.606850 3.813614 3.148403 0.000000 6.481757 5.824021 10.409117 3.498686 4.621295 2.207359 4.085642 5.606036 2.782690 2.814630 1.106111 6.289727 6.788273 6.635345 8.091807 9.100619 7.860971 9.013463 5.484316 3.809488 4.071804 3.982004 5.966400 3.110725 2.585339 3.807242 3.171325 3.827754 2.610871 1.785094 0.000000 5.555476 4.341903 8.816990 2.787451 2.854710 2.208011 3.291272 4.720828 2.798766 3.518352 1.106147 5.106488 5.174824 4.897736 6.534933 7.470032 6.119487 7.307231 3.703611 2.682055 2.969075 3.643080 5.346484 2.576690 3.170711 3.805187 3.825561 4.366863 3.821026 1.789053 1.794354 0.000000 3.326431 2.105511 5.230572 2.945234 5.209038 4.394026 3.065806 2.184383 4.776192 5.100573 5.404101 1.105979 2.814937 4.050089 3.074045 4.408157 5.131687 5.292689 4.544668 2.724784 3.627829 3.941440 2.334434 4.725855 5.870632 4.444437 5.291639 4.797639 6.140318 5.585887 6.403161 5.336682 0.000000 2.386057 2.136109 4.875555 4.043142 5.571916 5.543530 3.470640 2.148583 6.232292 6.213110 6.241716 1.105958 2.757502 4.139775 2.778177 4.153184 5.154634 5.175659 4.802878 3.873616 3.695115 4.280093 2.632751 6.135584 7.315301 6.078166 6.116335 6.061397 7.297799 6.140789 7.325613 6.107882 1.819381 0.000000 0.990492 3.877689 8.050929 3.999712 6.106892 5.027855 2.574690 2.031581 6.371084 5.180061 5.293260 3.264518 5.120368 6.044293 5.790060 7.137687 7.346889 7.831653 5.940388 4.471780 2.670709 2.492106 2.500971 6.630190 7.215329 6.540075 4.506518 5.374074 6.172964 4.633256 6.275370 5.550411 4.129247 3.367892 0.000000 4.502932 2.768437 2.720708 5.278466 5.727065 6.719226 5.145057 4.128071 6.986357 7.657675 7.406743 2.643473 2.185026 3.463924 1.095017 2.182673 3.927863 3.457995 4.654924 4.721639 5.220534 6.126842 4.586249 6.600518 8.083717 6.761610 7.796852 7.464000 8.676610 7.540326 8.452476 7.016549 2.701371 2.191059 5.486191 0.000000 7.433792 4.546983 4.558574 6.619171 3.576101 7.391375 6.868604 6.977690 7.244413 8.886118 7.268011 5.883400 3.445439 2.170765 3.926945 3.423809 1.094087 2.168629 2.711637 5.631642 6.315020 7.924974 7.860967 6.273310 8.027408 7.576842 9.245696 9.178017 9.548647 7.662047 8.027428 6.288069 6.088359 6.173038 8.128795 5.021891 0.000000 8.024475 5.318260 2.589390 7.838468 5.772503 8.891366 8.022819 7.651328 8.719192 10.262612 9.102371 6.257269 3.935481 3.459744 3.449326 2.169629 2.186669 1.092309 4.674324 6.891471 7.663900 9.123289 8.384345 7.846971 9.628664 8.768323 10.610970 10.323588 11.059691 9.463395 9.966556 8.256118 6.320160 6.191052 8.892102 4.344671 2.526884 0.000000 6.753887 4.949591 0.989591 7.507644 7.300764 8.885289 7.484137 6.487354 8.934226 9.893600 9.546979 5.004758 3.933011 4.706254 2.532007 1.989091 4.411648 3.242452 6.118419 6.839050 7.490134 8.484763 6.887407 8.408864 10.000837 8.649921 10.110643 9.651782 10.876112 9.759940 10.555249 9.034961 4.919755 4.471054 7.740443 2.363975 5.372062 3.564652 0.000000 0.5739710 0.1989272 0.1699069 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= 223 223 224 224 224 MxSgAt= 39 MxSgA2= 39. 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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 39 39 39 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= 11935 NPrTT= 60490 LenC2= 10551 LenP2D= 33486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.86D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.059862216202 -879.139289272609 -0.079427056407 -879.356812768191 -0.217523495583 -878.539651277065 0.817161491126 -879.344538061246 -0.804886784181 -879.449130756946 -0.104592695699 -879.449714457426 -0.000583700480 -879.449918137958 -0.000203680533 -879.449955741306 -0.000037603348 -879.449960754371 -0.000005013064 -879.449855891350 0.000104863021 -879.449856658422 -0.000000767072 -879.449856235692 0.000000422730 -879.449856800301 -0.000000564609 -879.449856821459 -0.000000021158 -879.449856822592 -0.000000001133 -879.449856822710 -0.000000000118 -879.449856822667 0.000000000043 -879.449856822670 -0.000000000003 -879.449856823 19 8.764992846918e+02 -4.994243010130e+03 1.767064806438e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -4.39054324e-02 -9.33620108e-01 -1.86390546e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 8 8 8 7 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.018569244 -0.011825131 0.020466631 -0.007048059 0.024154446 0.022261172 0.021490845 0.005513401 -0.015515849 -0.008334683 -0.014302422 -0.005795814 -0.042314073 0.030471409 0.056268822 -0.005844750 0.007848328 -0.001590076 0.010886907 -0.017201034 0.003221645 -0.000127627 0.007279091 -0.007030715 -0.002277261 0.000345674 -0.003322929 -0.012144824 0.006569890 -0.002164618 -0.004502049 0.019179665 0.002820699 -0.015916916 -0.025970879 -0.000604809 -0.001156818 -0.021487064 -0.011169967 -0.013351154 0.016318026 0.025464492 0.006797976 -0.002579689 -0.007322074 -0.008717660 0.003924911 0.009935266 0.013847851 0.004101219 -0.008051000 0.012860137 0.016100245 -0.002102431 0.036540684 -0.030615822 -0.051807749 0.009648669 0.002180638 -0.005208788 0.005330404 0.003275328 0.009077226 -0.008053398 0.000587377 -0.003034159 -0.001091577 -0.000860474 -0.015247304 0.007129954 0.001182605 -0.001893469 -0.002257318 0.005351062 0.001208628 -0.001917787 -0.005166207 -0.002391610 0.001514350 -0.001685468 0.005095938 0.000378302 -0.004997999 -0.003488420 -0.002376334 0.005619014 -0.001208340 0.000997794 -0.003163706 0.004460343 -0.002119781 0.006478720 -0.000191971 0.006595115 -0.000453500 -0.001127769 0.001244454 0.003405044 -0.006185589 0.000965799 -0.008692234 -0.002639629 -0.013684396 -0.003745863 0.007653217 -0.003907466 -0.006180196 0.000112633 -0.001142270 0.003097975 0.002911870 0.003966551 0.000650405 -0.003396643 -0.000478834 -0.014706786 -0.008466861 0.056268822 0.013221071 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -879.483081307904 -879.483202317330 -0.000121009426 -879.483198878348 0.000003438982 -879.483203323272 -0.000004444924 -879.483134248312 0.000069074960 -879.483133608544 0.000000639768 -879.483134610537 -0.000001001993 -879.483134873213 -0.000000262676 -879.483134953006 -0.000000079793 -879.483134954649 -0.000000001643 -879.483134954862 -0.000000000213 -879.483134954857 0.000000000005 -879.483134954848 0.000000000008 -879.483134955 13 8.751237873713e+02 -4.921278612898e+03 1.731737366896e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=359206063. IVT= 180088 IEndB= 180088 NGot= 402653184 MDV= 49610202 LenX= 49610202 LenY= 49556861 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.816734 -18.813261 -18.764672 -14.010518 -13.970443 -9.998814 -9.997476 -9.967077 -9.961221 -9.949681 -9.946923 -9.936794 -9.932712 -9.930394 -9.921037 -9.918015 -9.874813 -9.873997 -9.866921 -0.996400 -0.993915 -0.932283 -0.833209 -0.817646 -0.800984 -0.729333 -0.714686 -0.701579 -0.678855 -0.625205 -0.610172 -0.605251 -0.603636 -0.577415 -0.535218 -0.523487 -0.513853 -0.488331 -0.482276 -0.468397 -0.452070 -0.423747 -0.419199 -0.414424 -0.407563 -0.391590 -0.385748 -0.383378 -0.380389 -0.362336 -0.361480 -0.356980 -0.348105 -0.338219 -0.330061 -0.326252 -0.318989 -0.311587 -0.309756 -0.307666 -0.303092 -0.298426 -0.291387 -0.283365 -0.280154 -0.276356 -0.273905 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O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|O|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 -18.81673 -18.81326 -18.76467 -14.01052 -13.97044 -9.99881 -9.99748 -9.96708 -9.96122 -9.94968 -9.94692 -9.93679 -9.93271 -9.93039 -9.92104 -9.91802 -9.87481 -9.87400 -9.86692 -0.99640 -0.99392 -0.93228 -0.83321 -0.81765 -0.80098 -0.72933 -0.71469 -0.70158 -0.67885 -0.62520 -0.61017 -0.60525 -0.60364 -0.57742 -0.53522 -0.52349 -0.51385 -0.48833 -0.48228 -0.46840 -0.45207 -0.42375 -0.41920 -0.41442 -0.40756 -0.39159 -0.38575 -0.38338 -0.38039 -0.36234 -0.36148 -0.35698 -0.34811 -0.33822 -0.33006 -0.32625 -0.31899 -0.31159 -0.30976 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6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 19 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13237 0.85946 0.94571 0.91870 1.12775 1.25515 1.05089 0.37913 0.49091 0.29870 1.13229 0.85938 0.94124 0.91098 1.05521 1.13401 1.25076 0.25934 0.30760 0.42344 1.13231 0.85943 0.94987 0.89861 1.16617 1.04247 1.24564 0.40791 0.24901 0.46797 1.15939 0.83092 0.82968 0.81099 0.93922 1.00723 1.08742 0.13392 0.21956 0.33249 1.16042 0.82964 0.94800 0.77288 0.92837 0.90975 0.87227 0.18954 0.20621 0.22887 1.17448 0.81409 0.73770 0.45125 0.81739 0.82281 0.87407 0.02238 0.02112 0.00224 1.17431 0.81421 0.73020 0.65722 0.93144 0.84513 0.86386 0.16726 0.06806 0.17516 1.17448 0.81394 0.74462 0.56054 0.89541 0.86196 0.77538 0.12344 0.10823 0.02079 1.17427 0.81425 0.72523 0.70455 0.91486 0.90301 0.88587 0.23427 0.19994 0.17440 1.17427 0.81426 0.72681 0.68251 0.87710 0.90690 0.91777 0.15372 0.20479 0.23143 1.17426 0.81426 0.72349 0.70550 0.92703 0.89898 0.87872 0.24238 0.18604 0.15422 1.17441 0.81408 0.75056 0.62484 0.88806 0.77599 0.92559 0.10126 0.08635 0.16971 1.17445 0.81385 0.77700 0.31195 0.78541 0.91703 0.82643 0.01444 -0.06561 0.14062 1.17420 0.81404 0.74501 0.41974 0.90472 0.87953 0.87523 -0.11361 -0.12663 0.18842 1.17421 0.81416 0.73672 0.53495 0.88966 0.91509 0.86769 0.08390 0.21378 0.28469 1.17450 0.81396 0.77851 0.32364 0.85361 0.87699 0.78485 -0.00492 -0.06357 0.14553 1.17442 0.81401 0.75665 0.55503 0.89208 0.92968 0.77828 0.03665 0.18229 0.20729 1.17430 0.81415 0.74690 0.54566 0.93786 0.87882 0.82574 0.16154 0.07536 0.20792 1.17459 0.81364 0.78543 0.32707 0.86634 0.84693 0.81394 0.19519 0.20988 0.19977 0.50312 0.21277 0.50955 0.25039 0.51746 0.28455 0.51459 0.28082 0.51033 0.27367 0.51071 0.28146 0.50972 0.26514 0.51347 0.28715 0.50972 0.26472 0.51032 0.28202 0.51322 0.27703 0.51038 0.28502 0.50807 0.23759 0.51162 0.25780 0.51099 0.25709 0.48898 0.16717 0.51176 0.24580 0.51293 0.22693 0.50949 0.22763 0.48304 0.15595 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.458768 -0.274250 -0.419390 -0.350825 -0.045931 0.262470 -0.426835 -0.078789 -0.730628 -0.689561 -0.704890 -0.310852 0.304421 0.239345 -0.514865 0.316894 -0.326393 -0.368263 -0.232763 0.284105 0.240064 0.197996 0.204590 0.216000 0.207836 0.225138 0.199380 0.225564 0.207668 0.209753 0.204599 0.254344 0.230588 0.231917 0.343855 0.242443 0.260146 0.262877 0.361010 0.00000 6.32074386e-02 -1.42174171e+00 -9.28307942e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1607 -3.6137 -2.3595 4.3188 -105.1653 -112.2054 -117.1340 0.9696 -5.7666 1.3998 6.3363 -0.7038 -5.6325 0.9696 -5.7666 1.3998 -4.5474 -51.4877 64.3338 38.5722 -6.3699 39.8104 1.2073 -27.5354 -14.6677 31.2193 -6335.5767 -1938.1831 -741.7237 351.4657 130.1448 209.4087 18.6895 100.5929 -17.8990 -1113.4328 -1170.3370 -425.9039 0.1512 -33.1131 85.6191 0 -879.483135 3.688E-9 6.739E-5 4.710859,-0.5232519,-4.1876071,0.72089,-4.2873422,1.0406933 C01 [X(C14H20N2O3)] 0.0632074 -1.4217417 -0.9283079 @ -0.000123849 -0.000034728 -0.000041528 0.000005584 0.000138416 0.000102298 0.000061779 -0.000057263 -0.000042595 -0.000109654 0.000088361 -0.000153783 0.000134425 -0.000096935 -0.000115658 0.000066828 0.000078429 0.000075190 -0.000051047 0.000021067 0.000029433 -0.000032414 -0.000098158 -0.000013072 0.000066587 -0.000028892 0.000015972 0.000006046 -0.000008457 0.000006976 0.000070658 -0.000042596 -0.000083122 -0.000026511 -0.000228028 -0.000137688 0.000137311 0.000200537 0.000055541 -0.000084185 -0.000223681 -0.000126748 -0.000001234 -0.000022407 -0.000018153 -0.000077376 0.000022656 0.000043147 0.000056500 0.000038476 -0.000013233 0.000006079 0.000021663 0.000026992 -0.000158400 0.000132889 0.000176576 0.000053551 -0.000052038 0.000011260 0.000008237 0.000028032 0.000045911 0.000000177 -0.000014962 0.000004107 0.000009303 0.000041226 0.000023653 -0.000013874 -0.000007837 0.000003966 -0.000007018 0.000010114 -0.000001991 -0.000016344 0.000005185 -0.000002622 -0.000000676 -0.000026068 0.000010250 0.000000207 -0.000003376 0.000008571 -0.000041921 0.000013275 -0.000016641 -0.000042542 -0.000018033 0.000041086 -0.000035545 0.000012427 0.000007655 0.000014330 0.000014959 -0.000016288 0.000041683 0.000014002 0.000041363 -0.000028558 0.000047591 0.000044520 0.000088800 0.000064627 0.000014916 0.000015627 -0.000017198 -0.000014801 -0.000002446 -0.000008972 0.000002577 0.000016403 -0.000011566 -0.000005707 -0.000006519 0.000007262 0.000011666 244.1613999999999 AuxInfo=1/0/N:9,10,11,17,18,15,19,7,12,14,16,8,13,6,5,4,3,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.2,10.3,11.3,13.3,15.1/rA:39OOONN1CCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s7;s6;s6;s6;s2s8;s2;s13;s13;s3s15;s14;s16s17;s5s14;s4;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s15;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2069 CBGUSER 000158574 EM64L-G09RevD.01 2-Sep-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C14H20N2O3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 244.1613999999999 0 1 AuxInfo=1/0/N:9,10,11,17,18,15,19,7,12,14,16,8,13,6,5,4,3,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.2,10.3,11.3,13.3,15.1/rA:39OOONN1CCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s7;s6;s6;s6;s2s8;s2;s13;s13;s3s15;s14;s16s17;s5s14;s4;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s15;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-1395.inp" -scrdir="/scratch/" chk=000158574-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000158574 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 16 16 16 14 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 2 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (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| 0.000425 0.000105 0.082948 0.027597 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.055728e-05 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1434.9343102929 230 536 230 71 71 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 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:9,10,11,17,18,15,19,7,12,14,16,8,13,6,5,4,3,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.2,10.3,11.3,13.3,15.1/rA:39OOONN1CCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s7;s6;s6;s6;s2s8;s2;s13;s13;s3s15;s14;s16s17;s5s14;s4;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s15;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.112923 0.000000 7.081015 4.939197 0.000000 3.789815 2.981932 7.569792 0.000000 5.759083 3.456027 6.850007 4.122972 0.000000 5.034002 4.339294 8.879190 1.504788 4.470010 0.000000 2.496620 2.757228 7.610725 1.478351 4.353661 2.554165 0.000000 1.477115 2.444249 6.778170 2.490725 5.177669 3.857093 1.548442 0.000000 6.224429 4.892078 8.857850 2.436021 4.682987 1.548118 3.824836 4.902362 0.000000 5.379344 5.447486 10.005200 2.491584 5.964087 1.548687 3.150200 4.285916 2.525309 0.000000 5.433016 4.750771 9.428699 2.544225 3.897292 1.557957 3.037769 4.559068 2.536934 2.550614 0.000000 2.394341 1.479175 5.276097 2.964358 4.829429 4.467883 2.587386 1.531630 5.128676 5.218007 5.220123 0.000000 4.286163 1.386320 3.736953 4.146522 3.551548 5.411015 4.124853 3.751632 5.678141 6.636943 5.769636 2.481845 0.000000 5.329185 2.377834 4.221914 4.659349 2.630458 5.650458 4.787580 4.807835 5.762039 7.055154 5.715847 3.748752 1.432116 0.000000 4.848484 2.479870 2.463743 5.191480 4.905577 6.542809 5.155868 4.422291 6.724874 7.657942 7.070279 2.942635 1.412962 2.466749 0.000000 6.204188 3.743528 1.398947 6.419857 5.452472 7.681731 6.478482 5.828964 7.698283 8.888376 8.126741 4.355450 2.439905 2.824222 1.416464 0.000000 6.585588 3.684284 3.679415 6.010716 3.591293 6.955716 6.199817 6.127481 6.892835 8.388664 7.005556 4.933000 2.458273 1.420550 2.832940 2.427785 0.000000 6.969144 4.225998 2.392271 6.782481 4.930600 7.875735 6.934402 6.567465 7.787287 9.226025 8.113404 5.190552 2.843506 2.460857 2.470092 1.415261 1.403811 0.000000 5.416378 2.722787 5.654373 4.189860 1.197308 4.883632 4.374690 4.848347 5.051576 6.364477 4.640393 4.180022 2.473385 1.433429 3.767835 4.256737 2.491309 3.777031 0.000000 4.087997 2.392978 6.802588 1.031426 3.351027 2.084347 2.054016 2.828175 2.515871 3.373996 2.845384 2.779946 3.354476 3.729569 4.469460 5.599036 5.044153 5.853824 3.292854 0.000000 2.620468 2.597874 7.511069 2.179160 3.641660 3.046284 1.111600 2.164741 4.288773 3.881170 2.989961 2.923853 3.881338 4.322840 5.059559 6.294888 5.734715 6.591691 3.750829 2.375267 0.000000 2.802456 3.842359 8.659676 2.114537 5.198853 2.675398 1.107075 2.160018 4.139710 2.737481 3.080749 3.506502 5.219129 5.868897 6.214705 7.557468 7.285793 8.034413 5.366158 2.951028 1.791178 0.000000 2.130946 3.343052 7.288338 2.793584 6.107812 4.039697 2.177748 1.111453 5.014896 4.125585 5.007401 2.138723 4.564860 5.697445 5.053406 6.464538 6.977055 7.316380 5.789470 3.330577 3.073920 2.423461 0.000000 6.375242 4.530248 8.225531 2.709727 3.875288 2.199882 4.064098 5.090840 1.107298 3.499751 2.772798 5.047601 5.101285 4.974248 6.186798 7.024084 6.007432 6.961569 4.227876 2.348455 4.312768 4.606654 5.386563 0.000000 7.163472 5.947724 9.895113 3.416986 5.333745 2.197535 4.706295 5.887092 1.104561 2.773007 2.795871 6.211182 6.719248 6.692014 7.794266 8.724364 7.777279 8.731588 5.861618 3.571330 5.119861 4.852599 5.961397 1.786380 0.000000 6.312527 5.018915 8.656866 2.650238 5.403904 2.191832 4.099288 4.889248 1.104772 2.773402 3.504891 5.009852 5.763183 6.037141 6.625444 7.612106 7.120052 7.846796 5.566722 2.770465 4.763830 4.432702 4.800552 1.794580 1.795645 0.000000 4.882744 5.536332 10.265929 2.811740 6.232682 2.213921 2.914400 4.030492 3.507225 1.105987 2.811220 5.218462 6.832192 7.326145 7.856939 9.152262 8.713709 9.545402 6.636848 3.791650 3.605032 2.151683 3.878092 4.375657 3.794845 3.799174 0.000000 5.473392 5.570166 9.843639 2.702065 6.558527 2.189199 3.471727 4.265593 2.766338 1.104348 3.512915 5.105053 6.722688 7.297020 7.584032 8.829801 8.594152 9.294311 6.795083 3.576753 4.397549 3.145924 3.852103 3.789026 3.120824 2.554995 1.791779 0.000000 6.431422 6.415237 10.945288 3.454256 6.495103 2.192297 4.166266 5.376552 2.767100 1.105226 2.800268 6.284792 7.554081 7.842719 8.620270 9.801263 9.141544 10.048460 7.033388 4.224262 4.774814 3.709438 5.225650 3.784346 2.555108 3.125884 1.780705 1.797180 0.000000 4.937343 4.830345 9.688067 2.852112 4.239202 2.212904 2.781595 4.319820 3.511175 2.800320 1.106080 5.215001 5.968238 6.011038 7.267520 8.393214 7.355582 8.445540 4.960358 3.312377 2.586865 2.574716 4.818495 3.801476 3.808492 4.369495 2.606850 3.813614 3.148403 0.000000 6.481757 5.824021 10.409116 3.498686 4.621295 2.207359 4.085642 5.606037 2.782690 2.814630 1.106111 6.289727 6.788273 6.635345 8.091807 9.100618 7.860971 9.013462 5.484316 3.809488 4.071804 3.982003 5.966400 3.110724 2.585339 3.807242 3.171326 3.827754 2.610871 1.785094 0.000000 5.555476 4.341903 8.816990 2.787452 2.854710 2.208011 3.291272 4.720829 2.798765 3.518353 1.106147 5.106488 5.174824 4.897736 6.534933 7.470032 6.119488 7.307230 3.703612 2.682056 2.969075 3.643081 5.346484 2.576690 3.170711 3.805187 3.825562 4.366863 3.821026 1.789053 1.794354 0.000000 3.326430 2.105510 5.230573 2.945234 5.209038 4.394026 3.065806 2.184383 4.776193 5.100573 5.404101 1.105979 2.814938 4.050089 3.074045 4.408157 5.131687 5.292688 4.544669 2.724783 3.627829 3.941440 2.334434 4.725855 5.870632 4.444437 5.291639 4.797640 6.140318 5.585886 6.403161 5.336682 0.000000 2.386057 2.136110 4.875555 4.043142 5.571916 5.543530 3.470640 2.148583 6.232292 6.213109 6.241716 1.105958 2.757502 4.139776 2.778177 4.153183 5.154634 5.175658 4.802879 3.873616 3.695116 4.280093 2.632751 6.135584 7.315301 6.078166 6.116335 6.061398 7.297799 6.140789 7.325613 6.107882 1.819381 0.000000 0.990493 3.877689 8.050930 3.999712 6.106892 5.027855 2.574690 2.031581 6.371084 5.180061 5.293260 3.264518 5.120368 6.044294 5.790060 7.137687 7.346890 7.831653 5.940389 4.471781 2.670710 2.492107 2.500971 6.630190 7.215330 6.540076 4.506518 5.374075 6.172964 4.633256 6.275370 5.550412 4.129248 3.367893 0.000000 4.502931 2.768437 2.720709 5.278466 5.727066 6.719226 5.145057 4.128070 6.986358 7.657674 7.406743 2.643473 2.185027 3.463925 1.095017 2.182673 3.927863 3.457995 4.654925 4.721639 5.220534 6.126842 4.586249 6.600518 8.083717 6.761611 7.796852 7.464000 8.676610 7.540326 8.452476 7.016549 2.701371 2.191058 5.486191 0.000000 7.433791 4.546983 4.558574 6.619171 3.576101 7.391375 6.868604 6.977690 7.244414 8.886118 7.268011 5.883400 3.445439 2.170764 3.926945 3.423808 1.094087 2.168628 2.711636 5.631642 6.315019 7.924974 7.860967 6.273311 8.027408 7.576842 9.245696 9.178017 9.548647 7.662046 8.027427 6.288069 6.088359 6.173038 8.128795 5.021891 0.000000 8.024475 5.318260 2.589389 7.838469 5.772503 8.891366 8.022819 7.651328 8.719193 10.262612 9.102372 6.257270 3.935481 3.459745 3.449327 2.169630 2.186670 1.092310 4.674325 6.891471 7.663901 9.123290 8.384346 7.846971 9.628665 8.768323 10.610970 10.323589 11.059691 9.463395 9.966556 8.256118 6.320160 6.191052 8.892102 4.344671 2.526884 0.000000 6.753887 4.949592 0.989591 7.507645 7.300765 8.885289 7.484138 6.487354 8.934227 9.893601 9.546979 5.004759 3.933012 4.706254 2.532007 1.989092 4.411648 3.242452 6.118420 6.839050 7.490135 8.484764 6.887408 8.408865 10.000837 8.649922 10.110643 9.651782 10.876112 9.759940 10.555249 9.034961 4.919755 4.471054 7.740444 2.363976 5.372062 3.564651 0.000000 C14H20N2O3 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 244.1613999999999 AuxInfo=1/0/N:9,10,11,17,18,15,19,7,12,14,16,8,13,6,5,4,3,1,2/E:(1,2,3)/CRV:4.3,5.3,6.3,7.2,10.3,11.3,13.3,15.1/rA:39OOONN1CCCCCCCC3C3C3C3C3C3C2HHHHHHHHHHHHHHHHHHHH/rB:;;;;s4;s4;s1s7;s6;s6;s6;s2s8;s2;s13;s13;s3s15;s14;s16s17;s5s14;s4;s7;s7;s8;s9;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s1;s15;s17;s18;s3;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5739710 0.1989272 0.1699069 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= 11935 NPrTT= 60490 LenC2= 10551 LenP2D= 33486. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 230 RedAO= T EigKep= 4.86D-04 NBF= 230 NBsUse= 230 1.00D-06 EigRej= -1.00D+00 NBFU= 230 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= 223 223 223 223 223 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -879.116620886200 -879.175768971754 -0.059148085554 -879.367596371126 -0.191827399372 -878.505002068601 0.862594302525 -879.377541277549 -0.872539208948 -879.481970271044 -0.104428993495 -879.482589544103 -0.000619273059 -879.483036733153 -0.000447189050 -879.483109294322 -0.000072561169 -879.483121674945 -0.000012380623 -879.483071254097 0.000050420848 -879.483071515419 -0.000000261322 -879.483071337746 0.000000177672 -879.483071755241 -0.000000417494 -879.483071791973 -0.000000036732 -879.483071792756 -0.000000000783 -879.483071792815 -0.000000000060 -879.483071792801 0.000000000015 -879.483071793 18 8.751241175074e+02 -4.921279268523e+03 1.731737768930e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=359206447. IVT= 180472 IEndB= 180472 NGot= 402653184 MDV= 49609818 LenX= 49609818 LenY= 49556477 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= 26565 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= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 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= 402652560 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=359037450. 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= 26565 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.13D-14 1.00D-09 XBig12= 4.17D+02 9.96D+00. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.13D-14 1.00D-09 XBig12= 2.08D+02 3.42D+00. 117 vectors produced by pass 2 Test12= 1.13D-14 1.00D-09 XBig12= 1.37D+00 9.72D-02. 117 vectors produced by pass 3 Test12= 1.13D-14 1.00D-09 XBig12= 7.08D-04 2.22D-03. 68 vectors produced by pass 4 Test12= 1.13D-14 1.00D-09 XBig12= 9.83D-08 4.85D-05. 8 vectors produced by pass 5 Test12= 1.13D-14 1.00D-09 XBig12= 9.62D-12 3.21D-07. 2 vectors produced by pass 6 Test12= 1.13D-14 1.00D-09 XBig12= 2.13D-15 3.21D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 546 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 179.75 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 232.048 9.314 178.681 23.045 16.984 128.531 408.992 40.363 325.505 73.215 55.697 224.340 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3013.200S Sat Sep 2 01:56:29 2017 -18.81673 -18.81323 -18.76468 -14.01051 -13.97045 -9.99880 -9.99747 -9.96707 -9.96122 -9.94967 -9.94691 -9.93679 -9.93270 -9.93039 -9.92104 -9.91802 -9.87481 -9.87399 -9.86693 -0.99639 -0.99390 -0.93229 -0.83320 -0.81765 -0.80098 -0.72933 -0.71468 -0.70158 -0.67885 -0.62520 -0.61017 -0.60526 -0.60363 -0.57741 -0.53522 -0.52348 -0.51385 -0.48833 -0.48227 -0.46839 -0.45206 -0.42374 -0.41919 -0.41442 -0.40756 -0.39159 -0.38575 -0.38338 -0.38039 -0.36234 -0.36147 -0.35698 -0.34810 -0.33823 -0.33006 -0.32626 -0.31899 -0.31159 -0.30975 -0.30767 -0.30308 -0.29841 -0.29138 -0.28337 -0.28015 -0.27636 -0.27391 -0.23383 -0.22541 -0.20851 -0.16492 -0.07505 -0.05207 -0.01457 0.01208 0.02861 0.03143 0.03407 0.06475 0.08081 0.08333 0.09517 0.10554 0.11075 0.11274 0.12322 0.12547 0.12719 0.13191 0.13840 0.14058 0.14825 0.15475 0.15900 0.16367 0.16981 0.17147 0.17676 0.18163 0.18777 0.19231 0.19523 0.20933 0.21076 0.21519 0.22096 0.23309 0.24596 0.24680 0.25179 0.25922 0.26881 0.27257 0.28761 0.29028 0.29403 0.29551 0.30084 0.30401 0.31428 0.31802 0.32789 0.33888 0.34738 0.35057 0.35265 0.36848 0.37479 0.37745 0.38033 0.38932 0.39023 0.39473 0.39832 0.40267 0.40592 0.41516 0.41825 0.42750 0.43141 0.43287 0.44617 0.45860 0.46673 0.47973 0.48737 0.50400 0.51929 0.52295 0.54472 0.54926 0.56448 0.59239 0.60715 0.62046 0.62933 0.64262 0.66139 0.67244 0.68137 0.71049 0.71450 0.72046 0.75646 0.76725 0.78310 0.79931 0.82179 0.83648 0.86218 0.88057 0.88999 0.89268 0.91915 0.93979 0.94684 0.95321 0.97284 0.97724 0.99039 0.99746 1.01491 1.02630 1.04661 1.05102 1.06087 1.07540 1.09142 1.09640 1.11041 1.12588 1.14409 1.14565 1.15922 1.16543 1.18341 1.20995 1.21658 1.25885 1.28119 1.29365 1.30453 1.31697 1.31939 1.37812 1.39573 1.43655 1.60383 1.69080 1.71755 1.80814 22.24051 22.47142 22.49541 22.52842 22.55726 22.58918 22.62053 22.64076 22.65262 22.65762 22.66478 22.66658 22.67594 22.75592 31.50300 31.55051 41.49030 41.50086 41.55475 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O N N C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.458750 -0.274363 -0.419392 -0.350992 -0.046032 0.262946 -0.426662 -0.078947 -0.730586 -0.689861 -0.705191 -0.310602 0.304737 0.239237 -0.515066 0.316952 -0.326459 -0.368203 -0.232601 0.284131 0.240023 0.198003 0.204565 0.215990 0.207814 0.225112 0.199399 0.225591 0.207701 0.209774 0.204643 0.254400 0.230515 0.231851 0.343859 0.242419 0.260177 0.262859 0.361007 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 O O O N N C C C C C C C C C C C C C C -0.114891 -0.274363 -0.058385 -0.066860 -0.046032 0.262946 0.011365 0.125618 -0.081670 -0.057171 -0.036373 0.151764 0.304737 0.239237 -0.272646 0.316952 -0.066282 -0.105344 -0.232601 0.00000 2.93839653e-01 1.37324765e+00 9.56452042e-01 2.32047929e+02 9.31370210e+00 1.78680964e+02 2.30446408e+01 1.69837090e+01 1.28531054e+02 -13.5145 -5.7774 -0.0004 0.0003 0.0005 4.7209 14.3042 24.3168 42.6874 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 12.1709 24.2852 42.6759 61.6483 74.7748 89.1470 99.5735 119.6359 150.6038 153.5956 166.3101 210.1291 218.1950 235.9391 241.5530 249.1630 259.7932 261.4245 299.0303 330.9263 344.7747 367.3786 377.2326 402.1624 407.8253 423.9124 435.1916 442.0051 473.3478 499.5552 514.2707 521.7276 590.7002 622.5894 636.1460 696.9075 720.5815 724.8710 752.5741 763.3978 815.6168 828.1465 831.1376 884.0693 900.6919 909.4892 923.8786 942.1482 944.7895 958.1652 983.6470 1014.0082 1022.9586 1048.4933 1058.7510 1086.1384 1104.0225 1115.6855 1131.8413 1180.2802 1186.9593 1197.8011 1213.9257 1225.4365 1237.6551 1240.0934 1269.5297 1275.6526 1290.1896 1305.1709 1346.4201 1369.4112 1373.4758 1374.9698 1386.4915 1395.7613 1402.3268 1427.8031 1449.6484 1451.8141 1457.1056 1464.1262 1465.0361 1474.3369 1481.9478 1490.4984 1495.1916 1499.5421 1589.9481 1615.5122 2171.1264 2944.2588 2961.1341 2968.3943 2972.7628 2979.2420 2994.9016 3026.8236 3062.9625 3065.6379 3065.9783 3070.6764 3073.6294 3084.1353 3090.8986 3149.1552 3161.1029 3190.2138 3416.7505 3567.2788 3580.1431 6.5552 4.0987 3.1558 4.4585 5.5164 4.1385 6.1268 3.3342 5.4007 4.5397 1.3921 1.4114 5.2292 1.6476 1.7434 1.1471 1.1223 4.7829 2.9718 2.3381 4.3583 2.6829 1.1333 5.1963 5.1218 3.5280 3.1220 2.5027 2.7034 3.5761 5.7322 4.1956 5.1794 3.7524 4.5411 6.6445 2.8916 2.7753 2.6911 2.5101 1.8145 1.9468 2.1752 2.2629 2.3461 2.1784 1.6917 1.2039 2.2889 1.3469 3.2814 1.4878 1.4370 2.2037 2.0270 2.1796 2.0170 3.1465 1.6558 1.7864 1.2863 1.8824 2.5432 1.3674 1.2013 2.5923 1.7673 1.5557 1.3811 2.5552 1.4018 1.2927 1.3182 1.2603 3.2776 1.4499 1.5475 3.0481 1.1059 1.1984 1.0946 1.0521 1.0520 1.0746 1.0649 1.1593 1.0587 2.5903 6.6193 6.5768 12.6228 1.0658 1.0791 1.0353 1.0356 1.0363 1.0572 1.0966 1.0993 1.0994 1.1082 1.0985 1.0993 1.1005 1.0996 1.0910 1.0901 1.0967 1.0731 1.0661 1.0661 0.0006 0.0014 0.0034 0.0100 0.0182 0.0194 0.0358 0.0281 0.0722 0.0631 0.0227 0.0367 0.1467 0.0540 0.0599 0.0420 0.0446 0.1926 0.1566 0.1509 0.3052 0.2133 0.0950 0.4952 0.5019 0.3735 0.3484 0.2881 0.3569 0.5258 0.8932 0.6729 1.0648 0.8570 1.0827 1.9014 0.8846 0.8592 0.8980 0.8619 0.7112 0.7867 0.8853 1.0420 1.1214 1.0616 0.8508 0.6296 1.2038 0.7285 1.8706 0.9013 0.8860 1.4273 1.3387 1.5149 1.4485 2.3076 1.2498 1.4662 1.0678 1.5912 2.2081 1.2098 1.0842 2.3488 1.6782 1.4916 1.3545 2.5646 1.4973 1.4282 1.4652 1.4039 3.7122 1.6642 1.7930 3.6611 1.3693 1.4883 1.3693 1.3289 1.3304 1.3762 1.3779 1.5174 1.3945 3.4317 9.8589 10.1131 35.0572 5.4433 5.5747 5.3746 5.3920 5.4195 5.5871 5.9194 6.0767 6.0874 6.1379 6.1024 6.1186 6.1674 6.1897 6.3745 6.4182 6.5761 7.3814 7.9931 8.0511 1.6094 1.1219 1.3496 0.8542 3.0081 0.9238 0.5201 2.0077 1.2083 1.5499 0.4814 1.0402 3.5940 89.0565 56.0203 0.7154 0.5013 3.2717 8.9199 0.7603 6.1686 2.0106 134.6075 6.7465 16.1048 10.7966 8.7756 3.1920 1.9416 13.5421 5.3174 3.0472 10.6644 8.7819 13.0735 6.4100 32.9955 1.6200 14.3355 24.2442 1.3534 15.5384 86.6474 10.1232 14.6284 12.0497 9.6199 0.1124 6.6540 0.4284 82.6419 3.0855 3.1568 18.3172 37.8578 16.6641 75.8955 40.0983 339.8702 38.4684 6.3655 51.0899 47.7417 19.3106 44.9476 41.2859 47.4717 18.0595 5.3121 86.2941 2.3482 17.1423 14.0606 28.1762 1.2662 17.3699 10.3361 60.1905 15.6153 47.4024 9.8811 3.3118 0.5532 11.7491 14.7607 33.3770 17.9198 61.3176 84.0535 246.2124 75.4745 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