Gaussian 09 GINC-KIMIK2063 CBGUSER 000138516 EM64L-G09RevD.01 12-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 222.1772999999999 0 1 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,4,6,5,8,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.1/rA:35O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;;s1s2s6;s6;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s4;s4;s6;s6;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14222.inp" -scrdir="/scratch/" chk=000138516.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 000138516 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 7 4 7 25 4 5 19 20 21 22 9 10 7 8 23 24 11 12 13 26 14 27 16 28 17 29 15 30 15 31 32 18 33 18 34 35 1.2283 1.4441 1.3878 1.0155 1.5267 1.5089 1.0974 1.0982 1.0954 1.0955 1.3864 1.3863 1.5223 1.4915 1.0979 1.0971 1.3949 1.3949 1.3948 1.0861 1.3948 1.0862 1.3948 1.0868 1.395 1.0866 1.3946 1.0861 1.395 1.0861 1.0861 1.3947 1.0861 1.3949 1.0861 1.086 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 4 4 7 4 4 4 5 5 19 2 2 2 3 3 21 3 3 9 7 7 7 8 8 23 1 1 2 6 6 11 5 5 13 5 5 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 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 17 17 17 18 18 18 7 25 25 5 19 20 19 20 20 3 21 22 21 22 22 9 10 10 8 23 24 23 24 24 2 6 6 11 12 12 13 26 26 14 27 27 16 28 28 17 29 29 15 30 30 15 31 31 14 32 32 18 33 33 18 34 34 17 35 35 122.5857 117.5054 119.8734 112.9561 109.4185 109.8283 109.5821 109.1609 105.6337 112.5617 106.6654 110.0973 109.3711 110.4277 107.5226 119.372 119.3868 121.2412 113.8474 106.9867 111.011 110.208 109.4744 104.9115 124.989 123.0102 112.0005 119.9996 120.0049 119.9955 119.3755 121.2523 119.3718 119.3752 121.1518 119.4728 120.0044 120.7308 119.2647 119.9936 120.7006 119.3054 120.0068 120.0018 119.9913 119.9978 120.0051 119.9971 120.0034 119.997 119.9996 120.0048 120.0107 119.9845 120.0012 119.9856 120.0131 120.0005 120.0074 119.9921 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 7 7 7 25 25 25 4 4 25 25 5 5 5 19 19 19 20 20 20 4 4 19 19 20 20 3 3 10 10 3 3 9 9 8 8 23 23 24 24 7 7 23 23 24 24 6 6 12 12 6 6 11 11 5 5 26 26 5 5 27 27 8 8 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 33 33 12 12 34 34 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 4 4 4 4 4 4 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 18 3 21 22 3 21 22 1 6 1 6 2 21 22 2 21 22 2 21 22 9 10 9 10 9 10 13 26 13 26 14 27 14 27 1 2 1 2 1 2 11 12 11 12 11 12 16 28 16 28 17 29 17 29 15 30 15 30 15 31 15 31 18 33 18 33 18 34 18 34 14 32 14 32 13 32 13 32 17 35 17 35 16 35 16 35 -120.0056 120.0408 3.669 62.1683 -57.7852 -174.157 0.0019 179.8014 177.7781 -2.4224 61.1439 179.5202 -62.3471 -176.495 -58.1187 60.014 -60.9729 57.4034 175.5361 -89.9829 89.9943 147.7477 -32.2752 32.5076 -147.5152 179.9914 -0.2279 0.0146 179.7953 -179.9866 -0.131 -0.0098 179.8457 59.9966 -119.8075 -62.0044 118.1915 -175.9305 4.2654 -89.9666 89.9954 30.2375 -149.8005 145.1356 -34.9024 179.9871 0.088 0.0251 -179.874 -179.9755 0.2281 -0.0135 -179.8099 -0.013 179.936 -179.7978 0.1512 0.0033 179.9489 -179.8547 0.0909 -0.0258 -179.9729 179.8747 -0.0724 0.0025 179.9867 179.8018 -0.214 0.0067 -179.9719 -179.9423 0.0791 -0.0018 179.9767 -179.9475 0.0311 0.0149 -179.9692 179.962 -0.0221 -0.0032 179.9808 -179.9874 -0.0033 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 191 210 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9355 LenP2D= 30632. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 9.77D-04 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 Using GEDIIS/GDIIS optimizer. local minimum Step number 58 out of a maximum of 191 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00071 0.00087 0.00246 0.00546 0.00677 0.01139 0.01752 0.01832 0.02044 0.02072 0.02148 0.02151 0.02160 0.02160 0.02166 0.02176 0.02183 0.02193 0.02198 0.02242 0.02251 0.02324 0.02330 0.02400 0.02747 0.03669 0.04185 0.04494 0.05094 0.05430 0.05991 0.06098 0.09594 0.09706 0.10088 0.12805 0.13156 0.13725 0.15020 0.15126 0.15834 0.15861 0.15956 0.15985 0.16004 0.16013 0.16024 0.16050 0.16162 0.20559 0.21756 0.21890 0.21968 0.22032 0.22589 0.22926 0.23329 0.23752 0.24307 0.24527 0.25137 0.28109 0.29787 0.31280 0.32425 0.33877 0.34016 0.34108 0.34194 0.34368 0.34542 0.35080 0.35204 0.35222 0.35268 0.35273 0.35276 0.35278 0.35315 0.35473 0.35921 0.37887 0.39497 0.41183 0.42122 0.42463 0.42632 0.43670 0.44878 0.45322 0.46064 0.46599 0.46629 0.46743 0.47081 0.48468 0.49587 0.51004 0.71201 RFO step: Lambda=-2.55681422D-08. 1 2 3 0.00195651 0.00000103 0.00000000 0.00000061 0.00000016 0.00000016 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 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 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 2.40146 2.77783 2.60854 1.93338 2.92261 2.88797 2.09847 2.09552 2.09415 2.08537 2.68287 2.68190 2.92238 2.87217 2.08877 2.09046 2.68750 2.68121 2.66963 2.07490 2.67234 2.07120 2.66872 2.07351 2.67297 2.07318 2.67283 2.07152 2.67131 2.07117 2.07094 2.67487 2.07069 2.67160 2.07086 2.07063 2.14110 2.07491 2.06090 2.02890 1.86455 1.90869 1.90719 1.90258 1.84279 1.97320 1.91724 1.85551 1.89713 1.94826 1.86961 2.07917 2.13828 2.06528 2.03728 1.83392 1.85671 1.93821 1.93377 1.85212 2.14559 2.10778 2.02968 2.10095 2.11443 2.06779 2.11516 2.08240 2.08563 2.10488 2.10194 2.07626 2.10780 2.08449 2.09089 2.11008 2.08319 2.08990 2.09439 2.09245 2.09634 2.10404 2.08427 2.09488 2.08257 2.10002 2.10059 2.09795 2.08973 2.09550 2.09593 2.09168 2.09557 2.08681 2.09816 2.09821 -2.11342 2.04736 0.03011 0.90557 -1.21684 3.04910 -0.06048 3.09850 -3.08040 0.07858 1.02869 -3.12079 -1.06240 -3.12077 -0.98707 1.07133 -1.13432 0.99938 3.05778 -2.69653 0.47822 1.47552 -1.63291 -0.53037 2.64438 -3.10042 0.03951 0.00940 -3.13385 3.10129 -0.05600 -0.00740 3.11850 2.91230 -0.24627 0.75656 -2.40202 -1.20282 1.92179 -1.21807 1.92080 0.88310 -2.26121 2.93685 -0.20746 3.14133 0.00080 0.00238 -3.13815 -3.14151 0.00629 -0.00259 -3.13797 -0.00481 3.13845 3.13845 -0.00148 0.00085 3.13931 -3.12527 0.01318 -0.00075 3.13776 3.13977 -0.00490 0.00117 -3.13635 3.13653 -0.00099 -0.00194 -3.14097 3.13798 -0.00104 0.00390 -3.14026 -3.13454 0.00448 -0.00072 3.13771 -3.13922 -0.00079 0.00051 -3.13792 3.13802 -0.00041 0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00004 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00000 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 0.00000 0.00003 -0.00001 -0.00001 -0.00001 -0.00002 0.00000 -0.00003 0.00000 0.00003 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 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 0.00000 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 -0.00004 0.00000 -0.00001 0.00009 0.00000 0.00001 0.00001 0.00000 -0.00004 0.00003 -0.00002 0.00005 0.00001 -0.00003 0.00002 -0.00001 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-0.00072 -0.00074 -0.00067 -0.00076 -0.00069 0.00007 0.00006 0.00000 -0.00001 -0.00004 -0.00003 0.00003 0.00004 0.00001 -0.00002 0.00009 0.00006 -0.00005 0.00001 0.00006 0.00011 -0.00001 -0.00002 -0.00001 -0.00001 -0.00004 0.00004 -0.00005 0.00003 -0.00002 0.00002 0.00001 0.00005 0.00003 0.00000 -0.00002 -0.00006 0.00000 -0.00002 0.00000 -0.00001 0.00003 0.00005 -0.00006 -0.00004 0.00000 0.00001 -0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00005 0.00003 -0.00002 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00003 0.00002 0.00005 -0.00006 0.00002 -0.00003 0.00000 0.00000 0.00000 0.00005 -0.00008 0.00004 -0.00001 -0.00005 0.00005 0.00000 0.00005 0.00001 -0.00002 -0.00004 -0.00001 0.00001 -0.00004 -0.00001 0.00004 0.00003 -0.00002 -0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00002 -0.00003 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00043 -0.00032 -0.00034 -0.00003 0.00007 0.00006 0.00015 0.00014 -0.00024 -0.00026 -0.00002 -0.00007 -0.00012 0.00005 0.00000 -0.00005 0.00005 0.00000 -0.00005 -0.00044 -0.00048 -0.00053 -0.00057 -0.00052 -0.00056 0.00010 0.00013 0.00013 0.00016 -0.00001 0.00002 -0.00005 -0.00002 0.00099 0.00100 0.00100 0.00102 0.00099 0.00101 -0.00055 -0.00043 -0.00054 -0.00042 -0.00056 -0.00043 0.00001 -0.00008 -0.00011 -0.00020 -0.00003 0.00004 0.00009 0.00015 -0.00016 0.00004 -0.00019 0.00001 -0.00001 -0.00006 -0.00004 -0.00009 0.00005 0.00001 0.00013 0.00010 0.00000 0.00005 -0.00007 -0.00002 0.00011 0.00013 -0.00010 -0.00007 -0.00002 -0.00005 0.00003 0.00000 0.00004 -0.00008 0.00008 -0.00004 -0.00007 0.00005 -0.00012 0.00000 0.00001 -0.00003 -0.00001 0.00000 0.00006 0.00001 0.00000 0.00001 0.00000 -0.00004 0.00003 -0.00004 0.00009 0.00004 -0.00004 0.00000 -0.00002 -0.00001 -0.00002 -0.00002 0.00003 -0.00001 -0.00002 -0.00001 0.00003 0.00000 0.00002 -0.00002 -0.00005 0.00000 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00011 0.00016 0.00002 -0.00019 0.00003 -0.00003 0.00000 0.00007 0.00005 -0.00001 -0.00021 0.00006 0.00005 -0.00015 0.00014 0.00001 0.00004 0.00004 -0.00002 -0.00001 -0.00005 0.00000 -0.00006 0.00004 0.00002 0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00002 -0.00001 0.00004 -0.00002 0.00000 0.00001 -0.00001 0.00001 0.00003 -0.00004 -0.00001 -0.00001 0.00002 0.00001 -0.00004 0.00003 0.00000 -0.00004 0.00004 0.00001 0.00000 -0.00002 -0.00002 0.00000 0.00002 0.00000 -0.00002 0.00002 0.00005 0.00023 0.00016 0.00121 0.00139 0.00132 0.00079 0.00088 -0.00035 -0.00026 0.00014 0.00010 0.00006 0.00030 0.00026 0.00023 0.00021 0.00018 0.00014 -0.00073 -0.00056 -0.00090 -0.00072 -0.00090 -0.00072 0.00028 0.00023 0.00012 0.00007 -0.00018 -0.00026 -0.00001 -0.00009 0.00021 0.00012 0.00017 0.00008 0.00016 0.00007 -0.00135 -0.00116 -0.00128 -0.00108 -0.00132 -0.00112 0.00008 -0.00001 -0.00011 -0.00020 -0.00007 0.00001 0.00012 0.00020 -0.00016 0.00003 -0.00011 0.00008 -0.00005 -0.00005 0.00003 0.00003 0.00004 -0.00001 0.00013 0.00008 -0.00004 0.00009 -0.00012 0.00002 0.00009 0.00016 -0.00009 -0.00003 0.00001 -0.00005 0.00001 -0.00006 0.00004 -0.00010 0.00008 -0.00005 -0.00004 0.00010 -0.00018 -0.00004 2.40147 2.77781 2.60854 1.93338 2.92267 2.88798 2.09847 2.09553 2.09415 2.08534 2.68289 2.68187 2.92247 2.87221 2.08873 2.09047 2.68748 2.68120 2.66961 2.07488 2.67237 2.07119 2.66870 2.07349 2.67300 2.07317 2.67285 2.07150 2.67126 2.07117 2.07093 2.67487 2.07069 2.67158 2.07085 2.07062 2.14111 2.07491 2.06101 2.02906 1.86456 1.90850 1.90723 1.90255 1.84279 1.97327 1.91730 1.85549 1.89691 1.94833 1.86966 2.07901 2.13842 2.06529 2.03733 1.83396 1.85669 1.93820 1.93372 1.85212 2.14553 2.10782 2.02970 2.10097 2.11443 2.06779 2.11516 2.08241 2.08561 2.10487 2.10198 2.07624 2.10780 2.08450 2.09088 2.11009 2.08322 2.08986 2.09439 2.09244 2.09636 2.10405 2.08422 2.09491 2.08258 2.09998 2.10062 2.09796 2.08974 2.09549 2.09592 2.09167 2.09559 2.08681 2.09814 2.09823 -2.11337 2.04759 0.03027 0.90678 -1.21545 3.05042 -0.05969 3.09938 -3.08075 0.07831 1.02883 -3.12069 -1.06234 -3.12046 -0.98680 1.07155 -1.13410 0.99956 3.05791 -2.69727 0.47766 1.47462 -1.63364 -0.53127 2.64366 -3.10015 0.03973 0.00952 -3.13379 3.10110 -0.05626 -0.00741 3.11841 2.91251 -0.24615 0.75673 -2.40193 -1.20267 1.92186 -1.21942 1.91964 0.88182 -2.26230 2.93554 -0.20858 3.14140 0.00079 0.00227 -3.13835 -3.14159 0.00629 -0.00247 -3.13778 -0.00496 3.13847 3.13834 -0.00140 0.00080 3.13926 -3.12525 0.01321 -0.00072 3.13775 3.13990 -0.00482 0.00113 -3.13625 3.13641 -0.00097 -0.00185 -3.14081 3.13789 -0.00107 0.00391 -3.14032 -3.13453 0.00443 -0.00068 3.13762 -3.13914 -0.00084 0.00048 -3.13782 3.13785 -0.00045 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000036 0.000009 0.009178 0.001957 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.458022e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 1 2 2 2 3 3 3 3 4 4 5 5 6 6 6 6 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 16 17 17 18 7 4 7 25 4 5 19 20 21 22 9 10 7 8 23 24 11 12 13 26 14 27 16 28 17 29 15 30 15 31 32 18 33 18 34 35 1.2708 1.47 1.3804 1.0231 1.5466 1.5282 1.1105 1.1089 1.1082 1.1035 1.4197 1.4192 1.5465 1.5199 1.1053 1.1062 1.4222 1.4188 1.4127 1.098 1.4141 1.096 1.4122 1.0973 1.4145 1.0971 1.4144 1.0962 1.4136 1.096 1.0959 1.4155 1.0958 1.4137 1.0959 1.0957 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 4 4 7 4 4 4 5 5 19 2 2 2 3 3 21 3 3 9 7 7 7 8 8 23 1 1 2 6 6 11 5 5 13 5 5 14 8 8 16 8 8 17 9 9 15 10 10 15 13 13 14 11 11 18 12 12 18 16 16 17 2 2 2 3 3 3 3 3 3 4 4 4 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 17 17 17 18 18 18 7 25 25 5 19 20 19 20 20 3 21 22 21 22 22 9 10 10 8 23 24 23 24 24 2 6 6 11 12 12 13 26 26 14 27 27 16 28 28 17 29 29 15 30 30 15 31 31 14 32 32 18 33 33 18 34 34 17 35 35 122.676 118.8835 118.0806 116.2472 106.8307 109.3598 109.2741 109.01 105.5841 113.0562 109.85 106.3127 108.6973 111.6272 107.1209 119.1274 122.5142 118.332 116.7277 105.0761 106.3817 111.0512 110.7971 106.1188 122.9335 120.7667 116.2922 120.3758 121.1482 118.4759 121.1898 119.3125 119.4976 120.6009 120.4322 118.961 120.7683 119.4327 119.799 120.8988 119.3577 119.7425 119.9999 119.8885 120.1116 120.5525 119.4197 120.0275 119.3227 120.3223 120.3548 120.2035 119.7328 120.0635 120.0881 119.8442 120.0673 119.5654 120.2158 120.2185 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 7 7 25 25 25 4 4 25 25 5 5 5 19 19 19 20 20 20 4 4 19 19 20 20 3 3 10 10 3 3 9 9 8 8 23 23 24 24 7 7 23 23 24 24 6 6 12 12 6 6 11 11 5 5 26 26 5 5 27 27 8 8 28 28 8 8 29 29 9 9 30 30 10 10 31 31 11 11 33 33 12 12 34 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 3 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 9 9 9 9 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 4 4 4 4 4 4 7 7 7 7 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 9 9 9 9 10 10 10 10 7 7 7 7 7 7 8 8 8 8 8 8 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 16 16 16 16 17 17 17 17 15 15 15 15 15 15 15 15 18 18 18 18 18 18 18 3 21 22 3 21 22 1 6 1 6 2 21 22 2 21 22 2 21 22 9 10 9 10 9 10 13 26 13 26 14 27 14 27 1 2 1 2 1 2 11 12 11 12 11 12 16 28 16 28 17 29 17 29 15 30 15 30 15 31 15 31 18 33 18 33 18 34 18 34 14 32 14 32 13 32 13 32 17 35 17 35 16 35 16 -121.0898 117.305 1.7254 51.8855 -69.7197 174.7006 -3.4653 177.5308 -176.494 4.5021 58.9398 -178.8082 -60.8708 -178.8067 -56.5547 61.3826 -64.9916 57.2604 175.1977 -154.5 27.4001 84.5409 -93.559 -30.3882 151.5118 -177.6411 2.2636 0.5386 -179.5567 177.6906 -3.2086 -0.4237 178.677 166.8625 -14.1105 43.3476 -137.6253 -68.9166 110.1104 -69.7904 110.0538 50.5978 -129.558 168.2693 -11.8865 179.9847 0.0458 0.1364 -179.8025 -179.9955 0.3603 -0.1484 -179.7926 -0.2754 179.8198 179.82 -0.0848 0.0488 179.8692 -179.0651 0.7554 -0.0431 179.7803 179.8956 -0.281 0.067 -179.6994 179.7098 -0.0566 -0.1113 -179.9642 179.7932 -0.0596 0.2234 -179.9238 -179.596 0.2568 -0.0412 179.7778 -179.8641 -0.0451 0.0295 -179.7895 179.7954 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 222.1772999999999 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,4,6,5,8,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.1/rA:35O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;;s1s2s6;s6;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s4;s4;s6;s6;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.321480 0.000000 3.984915 2.471519 0.000000 2.877531 1.444145 1.526747 0.000000 3.947914 3.007651 1.508925 2.530781 0.000000 2.421444 2.413751 4.720881 3.793746 4.720531 0.000000 1.228252 1.387755 3.566153 2.483968 3.679530 1.522331 0.000000 3.053798 3.501240 5.432427 4.784017 5.013192 1.491484 2.525466 0.000000 4.277264 3.239437 2.500206 3.344824 1.386385 4.390757 3.771931 4.405470 0.000000 4.301759 4.017449 2.500330 3.345067 1.386310 5.583596 4.414030 5.727081 2.416100 0.000000 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-3.7980 8.4512 9.8002 11.7931 -3948.2480 -1832.0294 -599.6500 88.5281 -54.8779 4.1202 -28.9300 4.0526 -21.4079 -922.3023 -717.9050 -410.6651 -21.0076 21.7798 -10.9850 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 0 222.1772999999999 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,4,6,5,8,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.1/rA:35O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;;s1s2s6;s6;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s4;s4;s6;s6;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329755 0.000000 4.030802 2.516624 0.000000 2.870810 1.469967 1.546576 0.000000 4.127293 3.102360 1.528245 2.611124 0.000000 2.452968 2.487589 4.827126 3.880075 4.857408 0.000000 1.270798 1.380381 3.611127 2.501447 3.807639 1.546455 0.000000 3.770557 2.861763 4.950522 4.311077 4.983738 1.519889 2.610711 0.000000 5.432486 4.230787 2.542302 3.872521 1.419712 5.797686 4.984832 5.624453 0.000000 3.465430 3.320094 2.584813 3.042957 1.419201 4.545211 3.494737 5.010554 2.437650 0.000000 4.402657 3.294798 4.749233 4.558168 4.459435 2.553164 3.294523 1.422163 4.780466 4.585219 0.000000 4.806954 3.694721 5.811333 5.095276 6.091812 2.560087 3.637432 1.418837 6.680785 6.290505 2.441268 0.000000 6.083204 5.245942 3.853410 5.049738 2.467521 6.386274 5.739172 6.227600 1.412706 2.825160 5.206272 7.391289 0.000000 4.409792 4.538848 3.878362 4.441830 2.461142 5.269585 4.499944 5.674234 2.813045 1.414140 5.022297 7.036457 2.440717 0.000000 5.657319 5.379212 4.382327 5.285402 2.855163 6.156869 5.539453 6.254825 2.448346 2.455678 5.323652 7.559769 1.414402 1.413594 0.000000 5.760447 4.347241 5.461198 5.498172 5.212190 3.854951 4.598938 2.464103 5.207817 5.592547 1.412225 2.821299 5.597352 5.952864 5.962492 0.000000 6.077865 4.660267 6.409152 5.953613 6.665956 3.862077 4.853246 2.464759 6.996260 7.062112 2.823511 1.414477 7.675308 7.731967 8.026233 2.444799 0.000000 6.483757 4.938053 6.256352 6.134065 6.284814 4.371713 5.250059 2.851844 6.341598 6.765420 2.451369 2.450401 6.876139 7.265504 7.324705 1.415478 1.413748 0.000000 4.689901 3.435968 1.110463 2.149317 2.165415 5.808348 4.478554 6.024754 3.012649 3.122455 5.859579 6.844966 4.287401 4.363139 4.840719 6.546497 7.444197 7.311642 0.000000 4.765126 2.815482 1.108901 2.181423 2.160838 5.082623 4.091737 4.883043 2.655751 3.430974 4.589725 5.557412 4.051867 4.595156 4.850854 5.036990 5.934648 5.700190 1.767604 0.000000 3.583370 2.120171 2.172277 1.108176 3.535817 4.490433 3.203679 4.845381 4.679324 4.111509 5.247780 5.365855 5.956355 5.518885 6.312397 6.066791 6.171242 6.491489 2.438251 2.481698 0.000000 2.365557 2.071195 2.206296 1.103532 2.911128 4.062561 2.527490 4.826495 4.307046 2.876787 5.148011 5.724372 5.323190 4.245526 5.303619 6.243413 6.729309 6.960338 2.512464 3.110051 1.779286 0.000000 2.608987 3.256101 5.342701 4.526624 5.076491 1.105330 2.121906 2.176861 5.962524 4.494175 2.812752 3.340801 6.319877 4.951652 5.869362 4.166871 4.542884 4.876857 6.312233 5.711465 5.283880 4.535857 0.000000 2.788839 3.108303 5.589471 4.434552 5.799403 1.106226 2.140147 2.174339 6.813769 5.478946 3.462070 2.662818 7.460332 6.259542 7.216973 4.632171 4.071343 4.879273 6.502183 5.841619 4.849928 4.543763 1.767606 0.000000 3.223572 1.023099 2.803204 2.158799 3.380654 2.594000 2.069234 2.384483 4.235567 3.852718 2.711976 3.039489 5.273290 4.966955 5.590006 3.545739 3.804521 4.021767 3.810928 2.699902 2.592171 2.997543 3.465427 3.252572 0.000000 6.145858 4.600909 2.727764 4.181531 2.178872 6.340395 5.564598 5.975542 1.097990 3.433664 5.119076 6.857267 2.174590 3.911018 3.439966 5.304721 6.999910 6.290842 3.086263 2.425695 4.785607 4.806192 6.645020 7.319164 4.430267 0.000000 2.564596 2.993661 2.817528 2.714197 2.188878 4.129677 2.905940 4.899705 3.439269 1.096033 4.781249 6.160521 3.920895 2.168430 3.439453 5.954422 7.113095 7.028587 3.298484 3.796592 3.763105 2.210603 4.084771 4.926877 3.761913 4.350931 0.000000 4.109665 3.308273 4.432928 4.402605 3.826085 2.752980 3.199924 2.181776 4.122166 3.757069 1.097252 3.436653 4.361629 4.011711 4.313835 2.176805 3.920756 3.443763 5.516676 4.455467 5.267583 4.849450 2.700528 3.812303 2.981989 4.649631 4.048928 0.000000 4.851215 3.994008 6.298359 5.353578 6.733198 2.764428 3.806276 2.177828 7.469876 6.866908 3.436523 1.097078 8.248980 7.703306 8.360767 3.918366 2.178078 3.442331 7.265236 6.114391 5.480730 5.892206 3.614577 2.412284 3.503655 7.662990 6.579020 4.344618 0.000000 7.140623 6.178379 4.719036 6.004178 3.456222 7.270751 6.726740 6.953128 2.177334 3.921333 5.807662 8.044200 1.096201 3.437050 2.181257 5.966752 8.163196 7.217798 5.097052 4.738801 6.849495 6.354776 7.203593 8.358721 6.089229 2.499600 5.017080 5.020873 8.965461 0.000000 4.439455 5.083588 4.755857 5.077057 3.448392 5.446145 4.758074 6.048927 3.909020 2.173409 5.509122 7.453898 3.436437 1.096018 2.179477 6.548579 8.255738 7.865598 5.211491 5.552105 6.162835 4.692904 4.939727 6.364222 5.610757 5.006995 2.483258 4.468452 8.052682 4.346981 0.000000 6.486237 6.377963 5.478106 6.353549 3.951053 6.908833 6.420699 6.996103 3.443369 3.449136 5.994112 8.317812 2.183260 2.182879 1.095893 6.566586 8.743172 7.964820 5.912168 5.925032 7.393833 6.323990 6.489216 7.968482 6.572002 4.346548 4.341890 4.946985 9.147306 2.517627 2.515878 0.000000 6.429066 5.020343 5.706110 6.012670 5.249787 4.727006 5.336569 3.453060 4.958012 5.682599 2.174861 3.917045 5.150807 5.847645 5.603061 1.095763 3.439460 2.181348 6.750568 5.245282 6.647773 6.755943 4.900649 5.594243 4.259891 5.008262 6.222257 2.500967 5.014112 5.343496 6.493927 6.100737 0.000000 6.929117 5.497320 7.251154 6.740366 7.633906 4.736948 5.722974 3.453663 7.962846 8.085046 3.919346 2.178161 8.694094 8.803161 9.096150 3.439843 1.095851 2.179905 8.241097 6.711023 6.817061 7.540288 5.462141 4.754937 4.640341 7.886032 8.102142 5.016595 2.504085 9.151871 9.333650 9.822663 4.348173 0.000000 7.554094 5.911959 7.008775 7.021219 7.034364 5.467435 6.314285 3.947570 6.918348 7.619293 3.444669 3.444438 7.408784 8.064405 7.973054 2.182956 2.181426 1.095731 8.026222 6.338379 7.326041 7.903373 5.951455 5.955022 4.954642 6.739210 7.968691 4.348733 4.348193 7.607998 8.712633 8.563736 2.515847 2.514270 0.000000 0.5765542 0.2775056 0.2313413 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= 209 209 209 209 209 MxSgAt= 35 MxSgA2= 35. 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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 35 35 35 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= 10153 NPrTT= 51789 LenC2= 9289 LenP2D= 30296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.03D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 212 212 212 212 212 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -748.520553567065 -748.514650038339 0.005903528727 -748.739671487693 -0.225021449354 -748.683190494986 0.056480992707 -748.856680382829 -0.173489887842 -748.874315192792 -0.017634809963 -748.875166582519 -0.000851389728 -748.875396226471 -0.000229643951 -748.875429616515 -0.000033390044 -748.875248404969 0.000181211545 -748.875246248201 0.000002156768 -748.875249424635 -0.000003176433 -748.875249408371 0.000000016264 -748.875249434123 -0.000000025752 -748.875249434998 -0.000000000875 -748.875249435302 -0.000000000305 -748.875249435303 -0.000000000001 -748.875249435296 0.000000000007 -748.875249435 18 7.460965659040e+02 -4.235291654996e+03 1.494023879514e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -3.94566872e-01 -2.42767924e-01 1.27958003e+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 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.007032205 0.002223122 -0.048102009 0.005794662 0.000606588 -0.009689864 -0.006807998 0.006249568 0.004067722 -0.008462636 -0.009914852 0.001206544 -0.012067388 -0.029521224 0.009729306 0.005047208 -0.014139047 0.007196979 0.003534562 -0.000590438 0.049135664 -0.003467232 -0.009640933 -0.000120288 0.009789357 0.008858959 0.008040670 -0.004704494 0.006878611 -0.013100158 0.005868303 -0.002904380 -0.008804983 -0.002822373 0.005818152 0.006739503 0.008186227 0.006277276 0.007236809 -0.004283276 0.004839726 -0.011142947 0.003789211 0.012258647 -0.002972787 0.006877300 0.001005081 -0.008464983 -0.002903846 0.007949787 0.006999369 0.006473257 0.011787153 -0.001590314 -0.004977093 -0.003571361 -0.003303860 0.000688159 -0.002384103 0.006919184 -0.008526384 -0.008096284 -0.000552069 0.005232984 0.001218400 -0.004330507 0.003280343 -0.003547657 -0.004524551 -0.003180993 -0.000497309 0.006081455 0.002755257 0.000668521 0.003259842 0.000453411 -0.004250475 0.005693562 -0.004448125 -0.004824545 -0.002670674 -0.000947409 -0.005587094 -0.002631427 -0.004803163 -0.002201931 0.004868515 0.004750173 0.003761316 0.003572380 -0.002171025 0.003178722 -0.005662008 0.002033380 0.006163011 -0.001659937 0.004416514 0.000614216 -0.004963402 -0.000840894 0.005394048 0.004340969 0.003476225 0.005920730 -0.000801705 0.049135664 0.009346494 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -748.894955119879 -748.895005516934 -0.000050397055 -748.895005199695 0.000000317238 -748.895005764318 -0.000000564622 -748.895005814267 -0.000000049949 -748.895005820388 -0.000000006121 -748.895005820988 -0.000000000600 -748.895005821030 -0.000000000042 -748.895005821025 0.000000000005 -748.895005821 9 7.449633836285e+02 -4.185748975401e+03 1.469711571228e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=269754171. IVT= 158576 IEndB= 158576 NGot= 402653184 MDV= 137868094 LenX= 137868094 LenY= 137821857 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= 23005 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.725117 -14.022891 -9.996755 -9.934913 -9.924887 -9.914805 -9.914036 -9.913805 -9.913731 -9.913425 -9.911359 -9.910838 -9.909220 -9.903884 -9.901971 -9.901496 -9.901153 -9.896057 -0.938776 -0.841412 -0.785952 -0.773551 -0.721860 -0.705238 -0.681440 -0.669450 -0.660004 -0.636775 -0.584021 -0.553170 -0.543544 -0.539242 -0.525786 -0.520423 -0.472375 -0.462809 -0.442578 -0.425809 -0.420818 -0.414276 -0.401890 -0.400244 -0.384563 -0.380325 -0.379962 -0.372750 -0.365980 -0.358680 -0.350058 -0.340624 -0.328052 -0.320781 -0.314114 -0.310424 -0.308182 -0.301607 -0.292538 -0.287318 -0.235239 -0.233216 -0.221980 -0.215389 -0.212470 -0.195360 -0.048578 -0.046117 -0.034727 -0.033238 -0.015667 0.070337 0.081842 0.086709 0.093960 0.098895 0.104672 0.107076 0.113077 0.125431 0.128840 0.133228 0.135775 0.140451 0.144778 0.154455 0.157296 0.159354 0.163679 0.170043 0.176136 0.178493 0.183908 0.194289 0.202626 0.207788 0.225977 0.228186 0.235498 0.245094 0.248252 0.264350 0.269749 0.273102 0.275545 0.279930 0.291597 0.302692 0.305554 0.311531 0.320191 0.325809 0.332843 0.340196 0.345314 0.349117 0.352107 0.360517 0.365036 0.369192 0.373818 0.379766 0.383177 0.393250 0.397625 0.401076 0.405806 0.410129 0.411546 0.414553 0.423290 0.428624 0.435645 0.448118 0.463212 0.465594 0.480828 0.485837 0.497616 0.509303 0.517831 0.525690 0.532142 0.546219 0.556811 0.576752 0.603123 0.611460 0.613505 0.629279 0.636445 0.641847 0.652340 0.660295 0.683471 0.705459 0.725560 0.732473 0.751495 0.763280 0.782469 0.800296 0.832569 0.870234 0.878506 0.900786 0.906767 0.909717 0.913548 0.918915 0.940009 0.944582 0.966218 0.986374 0.999183 1.022073 1.027040 1.044059 1.066193 1.089574 1.094647 1.119105 1.131099 1.140866 1.155457 1.165479 1.185107 1.199735 1.249101 1.295663 1.310046 1.346348 1.363779 1.398968 1.484202 1.492290 1.535513 1.737206 22.299198 22.319373 22.453566 22.529322 22.539080 22.546505 22.561959 22.570971 22.629369 22.638684 22.663088 22.673857 22.675733 22.692184 22.770070 22.783994 31.503017 41.586054 29.117598 22.045222 15.958404 15.958571 15.955556 15.955961 15.955686 15.955587 15.956091 15.956249 15.954758 15.954950 15.956760 15.956020 15.956090 15.955015 15.955910 15.954329 2.436469 2.097109 1.482854 1.490255 1.489507 1.546975 1.605197 1.599747 1.640409 1.576552 1.512123 1.434801 1.525375 1.478194 1.523696 1.446248 1.054615 1.037928 1.219263 1.216950 1.409761 1.220543 1.331795 1.294548 1.329732 1.212900 1.210654 1.248971 1.205751 1.380133 1.315605 1.750955 1.308589 1.213365 1.385927 1.091740 1.473952 1.377176 1.393253 1.472291 1.150184 1.279344 1.147072 1.213677 1.934712 2.256036 1.405833 1.399295 1.364823 1.400513 2.071067 1.325679 1.507120 1.335040 1.338402 1.383515 1.266235 1.203454 1.217734 1.147902 1.195907 1.148867 1.332919 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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 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|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 1.13251 0.85920 0.96922 0.86716 1.21377 1.05297 1.11427 0.38148 0.35265 0.35270 1.15916 0.83113 0.82533 0.70928 0.96832 1.10296 1.03947 0.13898 0.35765 0.22261 1.17427 0.81417 0.72258 0.66570 0.91577 0.87045 0.88909 0.21258 0.11264 0.14945 1.17429 0.81428 0.72805 0.64676 0.76606 0.91142 0.96439 0.06581 0.10737 0.22532 1.17442 0.81403 0.75684 0.39774 0.75754 0.91278 0.90209 0.20456 -0.22661 -0.17845 1.17422 0.81411 0.72169 0.71454 0.86075 0.90906 0.93148 0.09941 0.18945 0.21943 1.17459 0.81414 0.79253 0.25106 0.89849 0.76801 0.79939 0.05752 0.12386 0.07814 1.17440 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-0.000001098 0.000004073 0.000009981 -0.000012348 0.000003696 -0.000008577 0.000009932 0.000001399 0.000012043 0.000001737 0.000011105 0.000001945 0.000000156 0.000010893 0.000008430 0.000006155 -0.000004685 -0.000007268 -0.000005966 0.000012064 0.000002291 -0.000003600 -0.000007325 0.000001921 0.000009992 -0.000004547 0.000007661 0.000006231 -0.000000576 0.000006673 0.000003530 -0.000002653 -0.000000408 -0.000006629 0.000008226 -0.000001520 0.000001594 0.000005867 0.000000004 0.000004362 0.000009757 -0.000001454 -0.000000419 0.000001875 0.000003217 -0.000001299 -0.000007968 0.000000244 -0.000001127 -0.000005325 222.1772999999999 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,4,6,5,8,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.1/rA:35O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;;s1s2s6;s6;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s4;s4;s6;s6;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2063 CBGUSER 000138516 EM64L-G09RevD.01 12-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 99 C1[X(C16H17NO)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 222.1772999999999 0 1 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,4,6,5,8,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.1/rA:35O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;;s1s2s6;s6;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s4;s4;s6;s6;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-16563.inp" -scrdir="/scratch/" chk=000138516-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 000138516 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 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 (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| 0.000240 0.000057 0.099406 0.029240 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.620659e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1222.1789971990 214 500 214 64 64 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 35 35 35 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 0 222.1772999999999 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,4,6,5,8,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.1/rA:35O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;;s1s2s6;s6;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s4;s4;s6;s6;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.329755 0.000000 4.030802 2.516623 0.000000 2.870811 1.469967 1.546576 0.000000 4.127293 3.102361 1.528246 2.611124 0.000000 2.452968 2.487589 4.827125 3.880075 4.857408 0.000000 1.270798 1.380380 3.611126 2.501447 3.807639 1.546455 0.000000 3.770557 2.861763 4.950522 4.311077 4.983738 1.519888 2.610711 0.000000 5.432486 4.230786 2.542303 3.872520 1.419712 5.797686 4.984832 5.624453 0.000000 3.465430 3.320094 2.584813 3.042957 1.419201 4.545210 3.494737 5.010553 2.437650 0.000000 4.402657 3.294799 4.749233 4.558168 4.459436 2.553164 3.294524 1.422163 4.780466 4.585219 0.000000 4.806955 3.694721 5.811333 5.095276 6.091812 2.560087 3.637432 1.418837 6.680785 6.290504 2.441269 0.000000 6.083204 5.245943 3.853411 5.049738 2.467521 6.386274 5.739172 6.227600 1.412706 2.825160 5.206273 7.391290 0.000000 4.409792 4.538849 3.878362 4.441830 2.461141 5.269585 4.499945 5.674234 2.813045 1.414141 5.022298 7.036458 2.440717 0.000000 5.657318 5.379212 4.382328 5.285401 2.855163 6.156869 5.539453 6.254825 2.448346 2.455678 5.323652 7.559769 1.414402 1.413594 0.000000 5.760447 4.347241 5.461198 5.498172 5.212191 3.854951 4.598938 2.464103 5.207817 5.592547 1.412225 2.821299 5.597353 5.952865 5.962492 0.000000 6.077866 4.660267 6.409152 5.953613 6.665957 3.862077 4.853246 2.464759 6.996260 7.062111 2.823511 1.414477 7.675308 7.731968 8.026233 2.444799 0.000000 6.483757 4.938054 6.256352 6.134065 6.284815 4.371712 5.250060 2.851844 6.341598 6.765420 2.451369 2.450402 6.876140 7.265504 7.324706 1.415478 1.413749 0.000000 4.689901 3.435968 1.110464 2.149318 2.165415 5.808348 4.478554 6.024754 3.012649 3.122456 5.859580 6.844967 4.287401 4.363139 4.840719 6.546498 7.444197 7.311643 0.000000 4.765126 2.815482 1.108901 2.181423 2.160838 5.082623 4.091737 4.883043 2.655751 3.430974 4.589726 5.557412 4.051868 4.595156 4.850855 5.036990 5.934648 5.700190 1.767604 0.000000 3.583370 2.120171 2.172277 1.108177 3.535817 4.490432 3.203678 4.845381 4.679324 4.111508 5.247781 5.365855 5.956355 5.518886 6.312397 6.066791 6.171241 6.491490 2.438251 2.481697 0.000000 2.365557 2.071195 2.206296 1.103532 2.911128 4.062561 2.527489 4.826495 4.307046 2.876786 5.148012 5.724372 5.323190 4.245527 5.303619 6.243413 6.729308 6.960339 2.512465 3.110051 1.779286 0.000000 2.608987 3.256102 5.342701 4.526624 5.076492 1.105331 2.121906 2.176861 5.962524 4.494174 2.812753 3.340801 6.319878 4.951652 5.869362 4.166871 4.542885 4.876858 6.312233 5.711465 5.283880 4.535857 0.000000 2.788839 3.108303 5.589471 4.434552 5.799403 1.106226 2.140147 2.174339 6.813769 5.478945 3.462071 2.662818 7.460333 6.259542 7.216973 4.632172 4.071343 4.879274 6.502184 5.841619 4.849928 4.543763 1.767606 0.000000 3.223572 1.023099 2.803203 2.158798 3.380654 2.594000 2.069234 2.384484 4.235567 3.852718 2.711977 3.039489 5.273290 4.966956 5.590006 3.545739 3.804522 4.021767 3.810928 2.699901 2.592170 2.997542 3.465427 3.252572 0.000000 6.145858 4.600909 2.727764 4.181530 2.178872 6.340395 5.564598 5.975542 1.097990 3.433664 5.119076 6.857267 2.174590 3.911018 3.439966 5.304722 6.999910 6.290842 3.086262 2.425695 4.785607 4.806191 6.645020 7.319165 4.430267 0.000000 2.564596 2.993661 2.817528 2.714197 2.188878 4.129677 2.905940 4.899705 3.439269 1.096032 4.781249 6.160521 3.920896 2.168430 3.439453 5.954422 7.113095 7.028587 3.298485 3.796593 3.763106 2.210603 4.084771 4.926877 3.761913 4.350931 0.000000 4.109665 3.308273 4.432928 4.402604 3.826085 2.752980 3.199924 2.181776 4.122166 3.757069 1.097252 3.436653 4.361630 4.011711 4.313835 2.176806 3.920756 3.443764 5.516676 4.455467 5.267584 4.849450 2.700528 3.812304 2.981989 4.649632 4.048927 0.000000 4.851215 3.994008 6.298359 5.353578 6.733199 2.764428 3.806276 2.177828 7.469876 6.866907 3.436523 1.097078 8.248980 7.703307 8.360767 3.918366 2.178078 3.442332 7.265236 6.114391 5.480729 5.892206 3.614577 2.412284 3.503655 7.662990 6.579020 4.344618 0.000000 7.140622 6.178379 4.719036 6.004178 3.456221 7.270750 6.726740 6.953128 2.177334 3.921332 5.807661 8.044199 1.096201 3.437049 2.181258 5.966752 8.163195 7.217798 5.097052 4.738801 6.849495 6.354775 7.203592 8.358720 6.089228 2.499600 5.017079 5.020873 8.965461 0.000000 4.439454 5.083589 4.755857 5.077057 3.448392 5.446145 4.758074 6.048928 3.909020 2.173409 5.509122 7.453898 3.436437 1.096019 2.179477 6.548580 8.255739 7.865599 5.211492 5.552105 6.162835 4.692904 4.939727 6.364222 5.610757 5.006996 2.483258 4.468452 8.052682 4.346982 0.000000 6.486236 6.377963 5.478105 6.353548 3.951053 6.908833 6.420699 6.996102 3.443368 3.449136 5.994112 8.317812 2.183260 2.182879 1.095893 6.566586 8.743172 7.964820 5.912168 5.925032 7.393833 6.323989 6.489216 7.968482 6.572002 4.346548 4.341890 4.946984 9.147306 2.517628 2.515878 0.000000 6.429066 5.020344 5.706110 6.012670 5.249788 4.727005 5.336569 3.453060 4.958012 5.682599 2.174860 3.917045 5.150808 5.847645 5.603061 1.095762 3.439460 2.181348 6.750569 5.245283 6.647773 6.755943 4.900650 5.594243 4.259891 5.008262 6.222257 2.500967 5.014112 5.343496 6.493927 6.100737 0.000000 6.929117 5.497319 7.251153 6.740366 7.633907 4.736947 5.722974 3.453662 7.962845 8.085045 3.919345 2.178161 8.694094 8.803161 9.096150 3.439842 1.095851 2.179904 8.241097 6.711023 6.817061 7.540287 5.462141 4.754938 4.640341 7.886031 8.102141 5.016595 2.504085 9.151870 9.333650 9.822662 4.348172 0.000000 7.554094 5.911959 7.008775 7.021219 7.034365 5.467435 6.314286 3.947570 6.918347 7.619293 3.444669 3.444439 7.408785 8.064405 7.973054 2.182955 2.181427 1.095731 8.026222 6.338379 7.326042 7.903373 5.951456 5.955023 4.954643 6.739210 7.968691 4.348734 4.348193 7.607998 8.712633 8.563735 2.515847 2.514270 0.000000 C16H17NO 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 0 222.1772999999999 AuxInfo=1/0/N:15,18,13,14,16,17,9,10,11,12,3,4,6,5,8,7,2,1/E:(3,4)(5,6)(7,8)(9,10)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,14.3,15.3,16.3,18.1/rA:35O1NCCC3CC3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHH/rB:;;s2s3;s3;;s1s2s6;s6;s5;s5;s8;s8;s9;s10;s13s14;s11;s12;s16s17;s3;s3;s4;s4;s6;s6;s2;s9;s10;s11;s12;s13;s14;s15;s16;s17;s18;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5765542 0.2775056 0.2313413 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= 10153 NPrTT= 51789 LenC2= 9289 LenP2D= 30296. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 214 RedAO= T EigKep= 1.03D-03 NBF= 214 NBsUse= 214 1.00D-06 EigRej= -1.00D+00 NBFU= 214 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= 213 213 213 213 213 MxSgAt= 35 MxSgA2= 35. 1 Closed 1 0 1 -748.580288966596 -748.555265552889 0.025023413708 -748.760776941863 -0.205511388974 -748.703317189449 0.057459752413 -748.869132360317 -0.165815170868 -748.894040388476 -0.024908028159 -748.894556449177 -0.000516060701 -748.894853858677 -0.000297409500 -748.894887881259 -0.000034022582 -748.894889241575 -0.000001360316 -748.894930466951 -0.000041225376 -748.894930607424 -0.000000140473 -748.894930737531 -0.000000130107 -748.894930891101 -0.000000153570 -748.894930908211 -0.000000017110 -748.894930909401 -0.000000001190 -748.894930909395 0.000000000006 -748.894930909431 -0.000000000036 -748.894930909 18 7.449638066256e+02 -4.185749508043e+03 1.469711773308e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=269754527. IVT= 158932 IEndB= 158932 NGot= 402653184 MDV= 137867738 LenX= 137867738 LenY= 137821501 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= 23005 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= 35. Will process 36 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111 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= 402652616 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=269605909. 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= 23005 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 108 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 105 vectors produced by pass 0 Test12= 9.60D-15 1.00D-09 XBig12= 3.56D+02 7.42D+00. AX will form 105 AO Fock derivatives at one time. 105 vectors produced by pass 1 Test12= 9.60D-15 1.00D-09 XBig12= 7.66D+01 1.62D+00. 105 vectors produced by pass 2 Test12= 9.60D-15 1.00D-09 XBig12= 3.12D-01 4.51D-02. 105 vectors produced by pass 3 Test12= 9.60D-15 1.00D-09 XBig12= 8.44D-05 5.95D-04. 66 vectors produced by pass 4 Test12= 9.60D-15 1.00D-09 XBig12= 1.70D-08 1.38D-05. 5 vectors produced by pass 5 Test12= 9.60D-15 1.00D-09 XBig12= 1.52D-12 1.09D-07. 3 vectors produced by pass 6 Test12= 9.60D-15 1.00D-09 XBig12= 5.69D-16 1.44D-09. InvSVY: IOpt=1 It= 1 EMax= 1.78D-14 Solved reduced A of dimension 494 with 108 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 168.23 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 166.349 -6.865 186.571 -24.550 -10.342 151.772 269.403 -18.139 375.267 -74.168 -46.245 304.632 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2579S 2017-07-12T15:35:28.000+02:00 -18.72511 -14.02288 -9.99674 -9.93491 -9.92490 -9.91480 -9.91403 -9.91381 -9.91373 -9.91342 -9.91136 -9.91084 -9.90921 -9.90388 -9.90196 -9.90149 -9.90115 -9.89604 -0.93877 -0.84141 -0.78595 -0.77354 -0.72186 -0.70524 -0.68144 -0.66945 -0.66000 -0.63677 -0.58402 -0.55317 -0.54354 -0.53924 -0.52578 -0.52042 -0.47237 -0.46280 -0.44257 -0.42581 -0.42082 -0.41427 -0.40189 -0.40024 -0.38456 -0.38033 -0.37996 -0.37275 -0.36599 -0.35868 -0.35006 -0.34062 -0.32805 -0.32078 -0.31411 -0.31042 -0.30818 -0.30161 -0.29254 -0.28732 -0.23524 -0.23322 -0.22198 -0.21538 -0.21247 -0.19536 -0.04858 -0.04612 -0.03472 -0.03324 -0.01566 0.07034 0.08184 0.08671 0.09396 0.09890 0.10468 0.10709 0.11308 0.12544 0.12884 0.13323 0.13578 0.14045 0.14479 0.15446 0.15730 0.15935 0.16368 0.17004 0.17612 0.17849 0.18391 0.19430 0.20263 0.20781 0.22597 0.22822 0.23549 0.24511 0.24828 0.26435 0.26975 0.27312 0.27555 0.27992 0.29163 0.30271 0.30560 0.31153 0.32022 0.32582 0.33287 0.34022 0.34530 0.34911 0.35212 0.36054 0.36505 0.36921 0.37384 0.37978 0.38318 0.39328 0.39765 0.40111 0.40583 0.41014 0.41159 0.41458 0.42332 0.42867 0.43565 0.44812 0.46321 0.46557 0.48083 0.48584 0.49764 0.50931 0.51782 0.52567 0.53218 0.54622 0.55681 0.57672 0.60312 0.61146 0.61350 0.62927 0.63643 0.64187 0.65235 0.66030 0.68347 0.70549 0.72556 0.73247 0.75146 0.76330 0.78249 0.80028 0.83257 0.87024 0.87848 0.90080 0.90677 0.90972 0.91354 0.91892 0.94001 0.94459 0.96622 0.98637 0.99917 1.02207 1.02707 1.04406 1.06621 1.08959 1.09466 1.11910 1.13110 1.14086 1.15547 1.16548 1.18511 1.19974 1.24910 1.29566 1.31003 1.34635 1.36380 1.39894 1.48420 1.49228 1.53551 1.73721 22.29920 22.31938 22.45358 22.52933 22.53908 22.54651 22.56197 22.57097 22.62937 22.63869 22.66309 22.67386 22.67574 22.69219 22.77007 22.78400 31.50303 41.58605 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 O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.296017 -0.354977 -0.526578 -0.403933 0.485135 -0.634114 0.242555 0.398459 -0.408509 -0.395435 -0.360489 -0.413316 -0.232549 -0.258266 -0.247325 -0.227146 -0.222331 -0.243059 0.231426 0.208618 0.224595 0.253335 0.250071 0.243282 0.324024 0.226712 0.271585 0.254743 0.236884 0.224030 0.230976 0.227731 0.231481 0.228299 0.230105 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 O N C C C C C C C C C C C C C C C C -0.296017 -0.030953 -0.086534 0.073997 0.485135 -0.140761 0.242555 0.398459 -0.181796 -0.123849 -0.105746 -0.176432 -0.008519 -0.027290 -0.019594 0.004335 0.005968 -0.012955 0.00000 -6.04960169e-01 -1.06622506e+00 1.03649682e+00 1.66349113e+02 -6.86482170e+00 1.86571039e+02 -2.45498088e+01 -1.03415752e+01 1.51771738e+02 -13.1225 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