Gaussian 09 GINC-KIMIK2019 CBGUSER 000079977 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 326.19569999999976 0 1 AuxInfo=1/0/N:25,24,18,19,17,21,22,16,14,9,11,15,20,8,12,10,13,23,7,3,4,5,6,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,23.1/rA:42OOO1O1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s1s8;;s3s9s11;s4s7s9;s8;s14;s10;s15s16;s11;s11;s2;s18s20;s19s20;s5s6s15;s1;s2;s9;s9;s7;s14;s16;s17;s18;s19;s21;s22;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14068.inp" -scrdir="/scratch/" chk=000079977.chk nprocshared=4 mem=7GB #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 000079977 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 5 6 7 7 7 8 8 9 9 9 9 10 11 11 11 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 24 24 24 25 25 25 10 24 20 25 12 13 23 42 23 8 13 28 10 14 12 13 26 27 16 12 18 19 15 29 17 23 17 30 31 21 32 22 33 21 22 34 35 36 37 38 39 40 41 1.3632 1.4258 1.3609 1.4268 1.2481 1.2281 1.3612 0.9811 1.2354 1.4156 1.3887 1.0175 1.3855 1.3858 1.5352 1.5191 1.0963 1.096 1.3949 1.4543 1.3948 1.3949 1.3949 1.079 1.3947 1.4544 1.3949 1.0868 1.0864 1.395 1.0853 1.3949 1.0869 1.3949 1.3949 1.0867 1.0847 1.0934 1.0946 1.0945 1.0953 1.0953 1.095 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A67 A68 A69 10 20 23 8 8 13 7 7 10 12 12 12 13 13 26 1 1 8 12 12 18 3 3 9 4 4 7 8 8 15 14 14 17 10 10 17 15 15 16 11 11 21 11 11 22 2 2 21 18 18 20 19 19 20 5 5 6 1 1 1 36 36 37 2 2 2 39 39 40 1 2 5 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 42 13 28 28 10 14 14 13 26 27 26 27 27 8 16 16 18 19 19 9 11 11 7 9 9 15 29 29 17 23 23 17 30 30 16 31 31 21 32 32 22 33 33 21 22 22 20 34 34 20 35 35 6 15 15 36 37 38 37 38 38 39 40 41 40 41 41 117.0003 117.0736 111.8377 127.457 114.9103 117.6301 119.9705 118.6883 121.3412 114.6552 108.8831 108.8092 106.5333 109.2492 108.5482 121.6009 119.0716 119.3275 120.0015 119.9951 120.0034 118.9855 120.9116 120.1023 127.6614 120.2252 112.0922 119.3241 124.1568 116.5184 120.0029 120.0052 119.9918 120.0025 120.3813 119.6161 120.0018 122.4312 117.5671 119.9971 122.5718 117.431 120.0 121.3361 118.6639 119.994 120.0069 119.9991 120.0018 119.7001 120.2981 119.9986 116.1771 123.8242 122.1024 112.4775 125.4201 108.2424 110.3757 110.9134 108.6286 108.6127 110.0012 111.5561 111.5576 107.1659 112.2753 106.9616 106.9688 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 24 24 10 10 10 25 25 20 20 20 42 42 13 13 28 28 8 8 28 28 7 7 14 14 7 7 10 10 13 13 26 26 27 27 12 12 26 26 27 27 1 1 8 8 18 18 19 19 12 12 19 19 12 12 18 18 8 8 29 29 14 14 23 23 14 14 17 17 10 10 30 30 11 11 32 32 11 11 33 33 2 2 22 22 2 2 21 21 1 1 1 1 1 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 20 10 10 24 24 24 20 20 25 25 25 23 23 8 8 8 8 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 12 12 12 12 18 18 18 18 19 19 19 19 15 15 15 15 17 17 17 17 23 23 23 23 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 22 8 16 36 37 38 21 22 39 40 41 6 15 10 14 10 14 4 9 4 9 1 16 1 16 15 29 15 29 3 11 3 11 3 11 4 7 4 7 4 7 17 30 17 30 3 9 3 9 21 32 21 32 22 33 22 33 17 23 17 23 16 31 16 31 5 6 5 6 15 31 15 31 20 34 20 34 20 35 20 35 18 34 18 34 19 35 19 35 -89.9938 90.0313 177.5446 -63.6913 58.4854 -179.9987 -0.0604 63.2632 -63.1986 -179.9725 -0.0122 -179.972 -179.5448 0.4849 -0.1596 179.8701 1.6946 -179.9995 -177.676 0.6299 0.0488 -179.9763 -179.9817 -0.0068 179.9703 0.2918 0.0004 -179.6781 3.6061 -176.6789 122.8106 -57.4745 -119.0469 60.6681 86.0237 -92.4242 -34.4879 147.0642 -151.5612 29.9909 179.9907 0.0307 0.0152 -179.9447 179.714 0.0046 -0.2838 -179.9932 -179.9908 -0.1108 0.007 179.887 179.9949 -0.0081 -0.0029 179.9941 -0.0023 -179.9695 179.7003 -0.2669 0.0107 179.9916 179.978 -0.0412 179.9172 -0.041 -0.0501 179.9918 -0.0172 -179.999 179.9431 -0.0387 -0.0081 179.956 -179.8942 0.07 0.0 -179.9872 -179.9971 0.0156 179.9435 -0.0204 0.0052 -179.9587 -179.9395 0.0468 -0.0011 179.9851 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 210 252 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 12861 LenP2D= 39894. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 3.69D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 Using GEDIIS/GDIIS optimizer. local minimum Step number 31 out of a maximum of 210 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00461 0.00680 0.01082 0.01271 0.01335 0.01423 0.01507 0.01743 0.01922 0.01923 0.01987 0.02064 0.02129 0.02142 0.02150 0.02154 0.02156 0.02157 0.02159 0.02163 0.02171 0.02173 0.02189 0.02205 0.02215 0.02229 0.02244 0.02433 0.02789 0.03509 0.03823 0.04080 0.05667 0.06096 0.09905 0.10177 0.10737 0.10765 0.11255 0.13025 0.14141 0.15106 0.15689 0.15956 0.15988 0.15997 0.16002 0.16003 0.16017 0.16036 0.16043 0.16059 0.16174 0.16251 0.17075 0.21114 0.22046 0.22352 0.22747 0.23204 0.23454 0.23665 0.24136 0.24639 0.24685 0.24875 0.24976 0.25008 0.25017 0.25164 0.25401 0.27237 0.28146 0.28851 0.30629 0.31762 0.33787 0.34050 0.34081 0.34207 0.34223 0.34271 0.34353 0.34472 0.35162 0.35204 0.35229 0.35388 0.35399 0.35622 0.35716 0.36919 0.37321 0.38019 0.38873 0.42018 0.42234 0.42938 0.43109 0.43335 0.44090 0.45132 0.45933 0.46413 0.46473 0.46503 0.46587 0.46934 0.48160 0.49254 0.50259 0.51278 0.52888 0.55001 0.58674 0.81228 0.84648 0.88518 0.90350 RFO step: Lambda=-7.04907908D-09. 1 2 3 0.00311246 0.00000920 0.00000000 0.00000185 0.00000003 0.00000003 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 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 A69 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 2.64191 2.76748 2.63189 2.77675 2.41129 2.39936 2.66981 1.87909 2.37203 2.67533 2.61037 1.96703 2.71243 2.66644 2.89434 2.91884 2.09352 2.09364 2.66627 2.81394 2.69663 2.68619 2.68595 2.06330 2.67516 2.80046 2.66256 2.06671 2.06488 2.64772 2.06836 2.65516 2.06919 2.68510 2.68667 2.06692 2.06701 2.07725 2.09111 2.09116 2.09067 2.09071 2.07705 2.06814 2.06276 1.88291 2.21702 2.04721 2.01896 2.02638 2.18426 2.07255 2.12583 1.90018 1.90057 1.84380 1.84426 1.82705 1.99225 2.17857 2.11237 2.14784 2.06845 2.06690 2.12581 2.09845 2.05893 2.18157 2.05657 2.04505 2.09492 2.09143 2.09683 2.10543 2.05819 2.11956 2.08907 2.10379 2.09033 2.09203 2.08504 2.10611 2.10873 2.10480 2.06965 2.11983 2.05716 2.10619 2.01048 2.17478 2.09792 2.09262 2.12268 2.06788 2.08036 2.08937 2.11346 2.10823 1.96508 2.20987 1.83229 1.93736 1.93757 1.91894 1.91865 1.91752 1.93914 1.93890 1.83138 1.91884 1.91693 1.91693 3.13677 -0.00431 -3.13435 -1.06172 1.07645 3.13975 -0.00198 1.06898 -1.07307 3.13961 0.00007 -3.14154 3.14143 -0.00090 -0.00157 3.13928 -0.00129 3.14051 -3.14149 0.00031 0.00004 3.14114 -3.14086 0.00024 -3.14100 0.00064 -0.00017 3.14148 0.00173 -3.13963 2.15159 -0.98978 -2.14916 0.99266 3.13917 -0.00262 0.96327 -2.17852 -0.96713 2.17427 3.14100 -0.00049 -0.00005 -3.14154 3.13892 -0.00290 -0.00240 3.13897 -3.14118 0.00016 0.00013 3.14147 -3.14150 -0.00010 0.00036 -3.14142 -0.00009 -3.14149 3.14145 0.00005 0.00029 -3.14098 -3.14151 0.00041 -3.14097 0.00060 0.00082 -3.14079 -0.00021 3.14105 3.14128 -0.00065 -0.00034 3.14126 3.14151 -0.00009 -0.00064 3.14101 3.14115 -0.00039 3.14151 -0.00009 0.00005 -3.14154 -3.14101 0.00052 0.00043 -3.14122 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00004 0.00002 0.00008 0.00065 0.00024 0.00043 0.00002 -0.00021 -0.00013 0.00001 0.00010 0.00017 0.00017 -0.00004 -0.00004 0.00004 0.00005 0.00006 0.00007 -0.00001 -0.00001 -0.00002 -0.00002 -0.00034 -0.00033 -0.00034 -0.00032 -0.00002 -0.00002 -0.00008 -0.00009 0.00002 -0.00001 -0.00007 -0.00009 0.00005 0.00006 0.00005 0.00006 0.00003 0.00006 -0.00001 0.00001 -0.00007 -0.00008 -0.00002 -0.00003 2.64191 2.76749 2.63188 2.77677 2.41130 2.39934 2.66984 1.87909 2.37202 2.67532 2.61038 1.96703 2.71244 2.66644 2.89432 2.91886 2.09361 2.09356 2.66627 2.81392 2.69663 2.68619 2.68596 2.06330 2.67515 2.80045 2.66255 2.06671 2.06488 2.64772 2.06837 2.65516 2.06919 2.68510 2.68668 2.06692 2.06701 2.07724 2.09111 2.09117 2.09067 2.09071 2.07705 2.06814 2.06277 1.88289 2.21699 2.04724 2.01895 2.02638 2.18426 2.07254 2.12590 1.89978 1.90092 1.84395 1.84412 1.82701 1.99223 2.17859 2.11236 2.14778 2.06850 2.06690 2.12585 2.09848 2.05885 2.18158 2.05654 2.04507 2.09492 2.09144 2.09682 2.10544 2.05818 2.11957 2.08907 2.10379 2.09033 2.09203 2.08504 2.10611 2.10874 2.10478 2.06966 2.11983 2.05717 2.10619 2.01047 2.17479 2.09792 2.09262 2.12268 2.06789 2.08037 2.08937 2.11345 2.10823 1.96507 2.20988 1.83226 1.93736 1.93756 1.91896 1.91865 1.91753 1.93914 1.93889 1.83138 1.91884 1.91694 1.91693 3.13709 -0.00394 -3.13464 -1.06200 1.07617 3.13985 -0.00184 1.06888 -1.07316 3.13952 0.00004 -3.14155 -3.14158 -0.00078 -0.00084 3.13995 -0.00152 3.13979 3.14091 -0.00096 0.00004 3.14110 -3.14081 0.00025 -3.14098 0.00064 -0.00021 3.14142 -0.00175 3.14048 2.14798 -0.99297 -2.15284 0.98940 -3.14059 0.00126 0.96707 -2.17426 -0.96328 2.17857 3.14097 -0.00045 -0.00003 -3.14145 3.13957 -0.00266 -0.00197 3.13899 -3.14139 0.00004 0.00014 3.14157 -3.14133 0.00007 0.00032 -3.14147 -0.00005 -3.14144 3.14151 0.00012 0.00027 -3.14099 -3.14153 0.00040 -3.14131 0.00028 0.00048 -3.14111 -0.00023 3.14103 3.14120 -0.00073 -0.00032 3.14125 3.14144 -0.00018 -0.00059 3.14107 3.14120 -0.00033 3.14154 -0.00003 0.00004 -3.14153 -3.14108 0.00044 0.00041 -3.14125 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000022 0.000004 0.015302 0.003113 0.002500 0.001667 0.010000 0.006667 YES YES NO YES -4.588430e-08 Optimization completed on the basis of negligible forces. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 R41 R42 R43 1 1 2 2 3 4 5 5 6 7 7 7 8 8 9 9 9 9 10 11 11 11 14 14 15 15 16 16 17 18 18 19 19 20 20 21 22 24 24 24 25 25 25 10 24 20 25 12 13 23 42 23 8 13 28 10 14 12 13 26 27 16 12 18 19 15 29 17 23 17 30 31 21 32 22 33 21 22 34 35 36 37 38 39 40 41 1.398 1.4645 1.3927 1.4694 1.276 1.2697 1.4128 0.9944 1.2552 1.4157 1.3813 1.0409 1.4354 1.411 1.5316 1.5446 1.1078 1.1079 1.4109 1.4891 1.427 1.4215 1.4213 1.0919 1.4156 1.4819 1.409 1.0937 1.0927 1.4011 1.0945 1.4051 1.095 1.4209 1.4217 1.0938 1.0938 1.0992 1.1066 1.1066 1.1063 1.1064 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A67 A68 A69 10 20 23 8 8 13 7 7 10 12 12 12 13 13 26 1 1 8 12 12 18 3 3 9 4 4 7 8 8 15 14 14 17 10 10 17 15 15 16 11 11 21 11 11 22 2 2 21 18 18 20 19 19 20 5 5 6 1 1 1 36 36 37 2 2 2 39 39 40 1 2 5 7 7 7 8 8 8 9 9 9 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 19 19 19 20 20 20 21 21 21 22 22 22 23 23 23 24 24 24 24 24 24 25 25 25 25 25 25 24 25 42 13 28 28 10 14 14 13 26 27 26 27 27 8 16 16 18 19 19 9 11 11 7 9 9 15 29 29 17 23 23 17 30 30 16 31 31 21 32 32 22 33 33 21 22 22 20 34 34 20 35 35 6 15 15 36 37 38 37 38 38 39 40 41 40 41 41 118.4955 118.1875 107.883 127.0259 117.2964 115.6776 116.1029 125.1489 118.7482 121.8011 108.8724 108.8948 105.6421 105.6686 104.6822 114.1473 124.823 121.0297 123.0621 118.5133 118.4246 121.7999 120.2322 117.9678 124.9949 117.8326 117.1725 120.0302 119.8304 120.1394 120.6324 117.9256 121.442 119.6948 120.5381 119.767 119.8647 119.4641 120.6712 120.8215 120.5963 118.5822 121.4574 117.8669 120.6757 115.1922 124.6056 120.2022 119.8983 121.6207 118.481 119.1959 119.7119 121.0922 120.7928 112.591 126.6163 104.9825 111.0024 111.0144 109.9471 109.9304 109.8658 111.1045 111.091 104.9305 109.9412 109.8321 109.8321 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 24 24 10 10 10 25 25 20 20 20 42 42 13 13 28 28 8 8 28 28 7 7 14 14 7 7 10 10 13 13 26 26 27 27 12 12 26 26 27 27 1 1 8 8 18 18 19 19 12 12 19 19 12 12 18 18 8 8 29 29 14 14 23 23 14 14 17 17 10 10 30 30 11 11 32 32 11 11 33 33 2 2 22 22 2 2 21 1 1 1 1 1 2 2 2 2 2 5 5 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 11 11 11 11 11 11 11 11 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 18 18 18 18 19 19 19 19 20 20 20 20 20 20 20 10 10 24 24 24 20 20 25 25 25 23 23 8 8 8 8 13 13 13 13 10 10 10 10 14 14 14 14 12 12 12 12 12 12 13 13 13 13 13 13 16 16 16 16 12 12 12 12 18 18 18 18 19 19 19 19 15 15 15 15 17 17 17 17 23 23 23 23 17 17 17 17 21 21 21 21 22 22 22 22 21 21 21 21 22 22 22 8 16 36 37 38 21 22 39 40 41 6 15 10 14 10 14 4 9 4 9 1 16 1 16 15 29 15 29 3 11 3 11 3 11 4 7 4 7 4 7 17 30 17 30 3 9 3 9 21 32 21 32 22 33 22 33 17 23 17 23 16 31 16 31 5 6 5 6 15 31 15 31 20 34 20 34 20 35 20 35 18 34 18 34 19 35 19 179.7238 -0.2469 -179.5849 -60.832 61.6759 179.8947 -0.1137 61.2481 -61.4821 179.8865 0.0039 -179.9972 -180.0091 -0.0517 -0.0901 179.8674 -0.074 179.938 180.0058 0.0179 0.0023 179.9742 -179.958 0.0138 -179.9661 0.0368 -0.0096 179.9933 0.0994 180.1123 123.2769 -56.7101 -123.1377 56.8752 -180.139 -0.1501 55.1911 -124.82 -55.4125 124.5764 179.9658 -0.0281 -0.0029 -179.9969 179.8466 -0.1661 -0.1373 179.85 -179.9762 0.0092 0.0077 179.9931 -179.9948 -0.0055 0.0206 -179.9902 -0.0053 -179.9942 179.9918 0.0028 0.0164 -179.9649 -179.9951 0.0237 -179.9642 0.0347 0.047 -179.9542 -0.0122 179.9689 179.9818 -0.0371 -0.0193 179.9808 179.995 -0.0049 -0.0365 179.9666 179.9746 -0.0223 179.9951 -0.0049 0.0031 -179.9969 -179.9668 0.0301 0.0244 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 0 0 0 326.19569999999976 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2.049248 8.168619 10.925652 16.733577 15.461969 10.576430 11.959825 8.579745 12.399172 6.122881 7.595073 10.094496 13.022312 14.359035 13.790764 14.712738 5.707493 5.362877 3.324523 4.424027 3.966118 15.472744 12.073041 1.099125 8.486252 8.488621 9.934162 12.892258 14.228701 15.782022 6.575357 6.071840 4.471944 3.689313 11.295181 12.731460 12.730414 1.804758 1.804772 0.000000 7.362481 15.480517 9.603736 6.777690 0.994372 2.364423 6.942371 5.685549 8.905798 5.970350 11.316801 9.869396 7.364604 4.437992 3.254156 5.162834 3.754154 11.889530 12.299388 14.120675 13.287633 13.663014 1.961522 8.064519 16.465285 9.229158 9.232124 7.787815 4.607497 5.798654 3.357048 11.338219 12.044388 13.836006 14.430251 9.114475 7.936407 7.948183 16.424040 16.422591 17.434060 0.000000 0.5725853 0.0708849 0.0631529 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= 260 260 260 260 260 MxSgAt= 42 MxSgA2= 42. 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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 42 42 42 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= 17020 NPrTT= 88147 LenC2= 12755 LenP2D= 39490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.29D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 258 259 259 259 259 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1200.21257067519 -1200.02599083119 0.186579843996 -1200.50937446225 -0.483383631053 -1200.55704902089 -0.047674558646 -1200.68323441865 -0.126185397758 -1200.69075718746 -0.007522768814 -1200.69366053497 -0.002903347503 -1200.69385025978 -0.000189724808 -1200.69387396129 -0.000023701514 -1200.69384488733 0.000029073961 -1200.69384467569 0.000000211643 -1200.69384526614 -0.000000590458 -1200.69384535678 -0.000000090641 -1200.69384538532 -0.000000028531 -1200.69384538850 -0.000000003184 -1200.69384538862 -0.000000000121 -1200.69384538862 0.000000000000 -1200.69384538859 0.000000000030 -1200.69384539 18 1.196855445597e+03 -6.827935482808e+03 2.420190175574e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 1.69328339e+00 -2.40846194e+00 -5.27067696e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 8 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.029790235 -0.013549001 0.025416439 0.014147767 -0.008493816 -0.027403403 -0.012271542 0.006728923 0.025532304 -0.022650027 0.040916364 -0.005824876 -0.027860410 -0.014415931 0.008897785 0.009547653 0.030206690 -0.008808802 -0.008018992 -0.008655842 -0.000982075 0.035148395 0.024264914 -0.011048113 0.004869562 -0.004121918 -0.006094153 -0.028185599 -0.003527986 0.002674790 -0.012842148 0.000116572 -0.007012147 -0.016876917 0.001391513 -0.002977746 0.028625902 -0.032504346 0.009993423 -0.018556852 0.016693323 0.000583374 -0.003363002 -0.008879931 0.002220689 -0.007674601 -0.001470805 0.001670782 -0.012121557 -0.017463330 0.007218885 0.016081401 -0.005119681 -0.012475746 0.010492987 0.001386054 0.010256368 0.000636102 0.002574574 0.010245081 -0.001690276 -0.004735530 -0.018580511 -0.016488064 0.006797391 0.020005625 0.009291901 -0.000607065 -0.001840709 0.001141015 -0.012679864 -0.013248829 0.021747883 -0.000677236 0.006663313 0.002672818 0.001604653 -0.005156808 0.005172013 -0.006629579 -0.005464284 0.003641378 -0.002483018 0.003661179 0.009406208 0.004689790 -0.002151992 0.000934576 -0.005935881 0.001623074 -0.004473939 0.005265941 0.000021457 -0.005164422 0.000132325 -0.002949621 -0.006895419 0.001360069 0.001916588 0.004956951 -0.001271020 -0.003292955 0.006404006 -0.000308839 0.001453819 0.003143073 -0.003319518 0.003517232 -0.007124450 -0.002807972 -0.005223331 0.001509970 0.003468472 -0.010016066 -0.003951164 -0.001460070 0.007648025 -0.003086622 0.005597400 0.005848561 0.003186166 -0.001651596 -0.005231061 -0.003251956 0.009574808 -0.001285568 0.040916364 0.012142363 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1200.74029396244 -1200.74032476045 -0.000030798003 -1200.74032482799 -0.000000067547 -1200.74032482790 0.000000000092 -1200.74032487902 -0.000000051113 -1200.74032487964 -0.000000000623 -1200.74032487986 -0.000000000221 -1200.74032487993 -0.000000000076 -1200.74032487991 0.000000000020 -1200.74032488 9 1.195141162936e+03 -6.777288286448e+03 2.396136113556e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=830769115. IVT= 264010 IEndB= 264010 NGot= 939524096 MDV= 120329402 LenX= 120329402 LenY= 120248305 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.820220 -18.807484 -18.793935 -18.771618 -18.747641 -18.730047 -14.026152 -10.020909 -10.008245 -10.003883 -9.994805 -9.975714 -9.971357 -9.960901 -9.953024 -9.935523 -9.932515 -9.931813 -9.931454 -9.927356 -9.924907 -9.916169 -9.913195 -9.910383 -9.901921 -0.997624 -0.996553 -0.985156 -0.966440 -0.943521 -0.916646 -0.852640 -0.802297 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0.51452 0.23752 0.51212 0.23607 0.51130 0.26268 0.51129 0.26258 0.51117 0.26047 0.51114 0.26035 0.51217 0.23516 0.47367 0.14670 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 40 41 42 O O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.284393 -0.252733 -0.278493 -0.254506 -0.451506 -0.248685 -0.474274 0.346774 -0.655163 0.143484 0.309947 0.156029 0.134372 -0.469485 0.300380 -0.308143 -0.360715 -0.306257 -0.355402 0.333181 -0.371679 -0.351104 0.088611 -0.528598 -0.536200 0.274862 0.274807 0.429217 0.346898 0.241312 0.273565 0.256304 0.277388 0.259129 0.247955 0.251814 0.226012 0.226129 0.228353 0.228513 0.252666 0.379636 0.00000 2.70630921e+00 -2.42123563e+00 1.25163248e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 6.8788 -6.1542 3.1813 9.7628 -97.6327 -139.7580 -147.5135 8.3005 -3.1643 -2.4110 30.6687 -11.4566 -19.2121 8.3005 -3.1643 -2.4110 246.7235 -67.8445 81.6434 19.3181 -120.7312 86.8420 5.7585 -12.0569 67.6449 -19.1289 -13356.0688 -1855.0474 -623.8738 -941.9398 247.4199 322.0892 394.6732 -385.3258 426.7634 -3165.0640 -3126.7051 -434.0346 2.8095 -265.6710 66.8634 0 -1200.7403249 4.028E-9 5.945E-6 22.8014038,-8.5177007,-14.2837032,6.1712139,-2.3525578,-1.7925533 C01 [X(C18H17N1O6)] 2.7063092 -2.4212356 1.2516325 @ -0.000000912 0.000004457 0.000005399 -0.000008319 0.000009140 0.000003040 -0.000004199 -0.000014322 0.000001408 0.000008749 -0.000018636 0.000006888 -0.000011112 -0.000010707 0.000003229 -0.000001739 0.000000589 0.000005537 -0.000006938 -0.000007246 0.000001845 0.000005863 0.000008912 0.000000666 0.000011304 -0.000002775 0.000011865 0.000004349 -0.000014405 0.000004166 -0.000008127 0.000000264 -0.000004432 0.000008674 0.000018713 0.000000252 -0.000021416 0.000019245 -0.000009843 0.000003131 -0.000006157 -0.000005959 -0.000004833 -0.000003418 0.000002685 -0.000001188 -0.000001399 -0.000002572 -0.000001565 -0.000002755 0.000007032 0.000000254 0.000001599 -0.000003180 0.000002649 0.000000395 0.000002933 0.000007468 0.000000130 -0.000005504 -0.000000637 0.000005309 -0.000000874 -0.000002535 0.000001630 0.000000557 0.000009561 0.000003055 -0.000000682 -0.000001262 -0.000004493 -0.000000092 0.000004707 -0.000000344 -0.000005432 0.000004645 -0.000001828 0.000004326 -0.000005881 0.000006532 -0.000002398 0.000002726 -0.000000740 -0.000007355 -0.000001579 0.000002700 0.000005862 0.000001289 -0.000003512 0.000002415 -0.000000194 -0.000004079 0.000001305 -0.000005057 0.000003447 0.000001121 0.000001244 0.000000514 -0.000003299 -0.000001540 0.000003506 -0.000002256 0.000001770 0.000001626 -0.000003089 0.000005271 0.000001471 -0.000005232 0.000003618 -0.000002675 -0.000001056 -0.000001230 -0.000002588 -0.000005419 0.000000049 0.000003675 -0.000002742 0.000001267 0.000002857 -0.000002052 0.000001954 0.000004330 -0.000003326 -0.000000278 -0.000002017 0.000004265 326.19569999999976 AuxInfo=1/0/N:25,24,18,19,17,21,22,16,14,9,11,15,20,8,12,10,13,23,7,3,4,5,6,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,23.1/rA:42OOO1O1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s1s8;;s3s9s11;s4s7s9;s8;s14;s10;s15s16;s11;s11;s2;s18s20;s19s20;s5s6s15;s1;s2;s9;s9;s7;s14;s16;s17;s18;s19;s21;s22;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000079977 EM64L-G09RevD.01 12-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 120 C1[X(C18H17NO6)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 326.19569999999976 0 1 AuxInfo=1/0/N:25,24,18,19,17,21,22,16,14,9,11,15,20,8,12,10,13,23,7,3,4,5,6,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,23.1/rA:42OOO1O1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s1s8;;s3s9s11;s4s7s9;s8;s14;s10;s15s16;s11;s11;s2;s18s20;s19s20;s5s6s15;s1;s2;s9;s9;s7;s14;s16;s17;s18;s19;s21;s22;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5170.inp" -scrdir="/scratch/" chk=000079977-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000079977 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 16 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 15.9949146 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 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 0 0 0 0 0 2 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000106 0.000036 0.027652 0.007715 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.039940e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1985.2707411542 284 668 284 90 90 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 42 42 42 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 0 0 0 326.19569999999976 AuxInfo=1/0/N:25,24,18,19,17,21,22,16,14,9,11,15,20,8,12,10,13,23,7,3,4,5,6,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,23.1/rA:42OOO1O1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s1s8;;s3s9s11;s4s7s9;s8;s14;s10;s15s16;s11;s11;s2;s18s20;s19s20;s5s6s15;s1;s2;s9;s9;s7;s14;s16;s17;s18;s19;s21;s22;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 9.825034 0.000000 3.408974 6.446350 0.000000 4.938392 8.905205 4.286910 0.000000 6.413357 14.809695 8.794084 6.288114 0.000000 6.476706 13.464070 7.990924 4.597864 2.321055 0.000000 2.630172 8.695851 2.703925 2.352010 6.178239 5.291508 0.000000 2.378354 10.099142 3.932433 2.963406 4.861683 4.316782 1.415724 0.000000 4.749039 6.589573 2.456365 2.414358 8.278491 6.882260 2.498516 3.861475 0.000000 1.398040 10.654504 4.231068 4.375167 5.029459 5.127856 2.419230 1.435356 4.888123 0.000000 5.792985 4.229934 2.399766 5.003249 10.610933 9.404611 4.468351 5.869277 2.588894 6.477644 0.000000 4.451500 5.718903 1.275997 3.814230 9.143198 8.025725 2.983420 4.380649 1.531620 5.023315 1.489071 0.000000 3.994789 8.120323 3.026586 1.269690 6.734741 5.384019 1.381348 2.503524 1.544585 3.742946 4.021336 2.687925 0.000000 3.678089 11.096225 5.196209 2.907937 3.713839 2.906895 2.509046 1.411018 4.592499 2.449369 6.899472 5.438582 3.060291 0.000000 4.207068 12.458640 6.385634 4.280610 2.408468 2.447593 3.785674 2.453278 6.000303 2.812828 8.241908 6.763970 4.476188 1.421345 0.000000 2.489586 12.061313 5.628087 5.384941 4.173734 4.888715 3.729811 2.477671 6.226780 1.410927 7.888568 6.432563 4.967324 2.841446 2.444504 0.000000 3.751879 12.898524 6.567456 5.346719 2.764797 3.704424 4.260860 2.848806 6.696266 2.438333 8.674129 7.187201 5.262332 2.464687 1.415632 1.408963 0.000000 7.014304 3.671614 3.708221 5.239495 11.268209 9.816683 5.319407 6.732430 2.989976 7.538493 1.426997 2.563615 4.534454 7.575328 8.974410 8.938469 9.580131 0.000000 6.112044 3.745585 2.813924 6.275019 11.531897 10.517538 5.359021 6.688881 3.885600 7.039449 1.421470 2.501749 5.188072 7.861891 9.129199 8.428172 9.378763 2.447034 0.000000 8.457552 1.392734 5.066332 7.610756 13.436422 12.137524 7.308543 8.709408 5.255279 9.265335 2.840525 4.328762 6.771906 9.722640 11.077338 10.673150 11.505958 2.442695 2.438098 0.000000 8.244837 2.375569 4.859071 6.610063 12.669316 11.199133 6.695251 8.110605 4.391003 8.861014 2.459323 3.841040 5.935388 8.975472 10.372481 10.268125 10.954625 1.401113 2.821891 1.420892 0.000000 7.492534 2.492007 4.218974 7.468679 12.911016 11.827439 6.733038 8.079947 5.054366 8.443156 2.465629 3.807416 6.457919 9.225711 10.512885 9.829344 10.782987 2.834533 1.405051 1.421728 2.464284 0.000000 5.687240 13.521935 7.676255 4.891885 1.412801 1.255222 4.996765 3.790366 6.954177 4.294415 9.355313 7.909669 5.410826 2.487823 1.481937 3.812452 2.527608 9.941571 10.347795 12.160236 11.341262 11.706506 0.000000 1.464486 10.598640 4.407117 6.401389 7.077636 7.535940 4.092058 3.734550 6.100529 2.460251 6.794209 5.588896 5.448715 4.906663 5.134653 2.905295 4.313288 8.111287 6.853994 9.276638 9.248103 8.165124 6.596364 0.000000 10.375032 1.469394 7.113616 10.047272 15.743895 14.540183 9.572336 10.942511 7.667544 11.339961 5.151105 6.601400 9.158521 12.039476 13.357984 12.725943 13.672017 4.896874 4.300751 2.456046 3.729044 2.896944 14.504098 10.975995 0.000000 5.485799 6.475077 3.176187 2.639282 8.659391 7.126854 3.204166 4.478995 1.107844 5.564514 2.830979 2.161220 2.129745 5.061390 6.464894 6.862469 7.247179 2.885498 4.172213 5.209367 4.216576 5.194772 7.309412 6.831804 7.632675 0.000000 5.483218 6.477081 3.175763 2.641180 8.661869 7.130107 3.203085 4.478656 1.107904 5.563185 2.832536 2.161556 2.130146 5.062798 6.466366 6.861719 7.247606 2.885928 4.174798 5.211454 4.217538 5.197606 7.311935 6.830395 7.635838 1.754123 0.000000 2.174692 8.135838 1.827834 3.235721 6.968101 6.268371 1.040908 2.106980 2.574930 2.550713 3.934016 2.472613 2.058562 3.411794 4.559968 3.960155 4.778653 4.999675 4.613092 6.743566 6.311169 6.013756 5.873606 3.543766 8.896516 3.359925 3.358019 0.000000 4.548441 10.910809 5.440617 2.212500 4.076987 2.599415 2.777161 2.171596 4.321503 3.443559 6.812541 5.426313 2.798609 1.091852 2.184216 3.933266 3.452023 7.291834 7.919206 9.568817 8.686890 9.228738 2.688508 5.867547 11.955995 4.663321 4.665868 3.800938 0.000000 2.772612 12.586171 6.147602 6.419733 4.807239 5.843132 4.599315 3.470230 7.063582 2.180575 8.496016 7.087913 5.905777 3.935102 3.434846 1.093657 2.170557 9.637655 8.883167 11.211984 10.924126 10.265135 4.695051 2.595009 13.146510 7.724976 7.723737 4.642403 5.026916 0.000000 4.659544 13.980539 7.624189 6.356050 2.391111 3.999011 5.353501 3.941347 7.784765 3.434104 9.759215 8.273610 6.338511 3.449040 2.172484 2.179409 1.092685 10.672807 10.437952 12.587814 12.046841 11.842944 2.744037 4.985086 14.735730 8.320718 8.321204 5.851668 4.346655 2.509344 0.000000 7.148302 4.526557 4.078131 4.578849 10.785280 9.174020 5.120370 6.493955 2.632505 7.472654 2.196423 2.813128 4.105107 7.158600 8.578118 8.836742 9.326415 1.094528 3.447517 3.426618 2.151389 3.928934 9.418842 8.370802 5.847719 2.345439 2.343788 5.018024 6.734306 9.630225 10.413345 0.000000 5.431538 4.659082 2.444823 6.452053 11.223209 10.419313 5.144049 6.364381 4.188351 6.500928 2.162077 2.665935 5.261190 7.640960 8.816207 7.846911 8.907190 3.430286 1.094969 3.438829 3.916586 2.177828 10.120573 6.005799 4.977678 4.618341 4.621130 4.257904 7.848721 8.193106 9.933669 4.343286 0.000000 9.188562 2.552856 5.842585 7.075594 13.273756 11.667685 7.462776 8.867600 5.043680 9.716970 3.460181 4.742694 6.563344 9.623629 11.038210 11.113571 11.715690 2.183208 3.915291 2.167368 1.093769 3.443825 11.913276 10.248139 4.020274 4.739498 4.739739 7.181968 9.230853 11.820836 12.807629 2.498388 5.010125 0.000000 7.934090 2.785461 4.855373 8.421440 13.641566 12.680837 7.489160 8.782732 6.015953 8.999460 3.450714 4.668150 7.353222 9.997715 11.233831 10.351853 11.393418 3.928304 2.166578 2.196340 3.461691 1.093815 12.485511 8.433206 2.594973 6.199630 6.202949 6.682570 10.083466 10.689562 12.429130 5.022735 2.505832 4.352482 0.000000 2.045820 9.932501 4.073732 6.808670 8.133126 8.456563 4.456678 4.422460 6.106505 3.328946 6.367353 5.332173 5.726270 5.712695 6.103410 3.973293 5.374546 7.748967 6.218845 8.656906 8.779138 7.458747 7.579981 1.099231 10.196100 6.837923 6.837503 3.690253 6.593559 3.690054 6.078974 8.145135 5.280943 9.820300 7.619376 0.000000 2.128580 11.270195 5.111684 6.854772 6.950363 7.599565 4.624630 4.105881 6.710732 2.780432 7.477226 6.263827 5.978525 5.138575 5.188152 2.890626 4.237284 8.777524 7.543558 9.953801 9.919505 8.843561 6.596933 1.106570 11.636569 7.320473 7.532885 4.177376 6.138092 2.391238 4.779296 9.013115 6.695977 10.911366 9.096913 1.806308 0.000000 2.128748 11.269552 5.112355 6.860385 6.961963 7.610400 4.628777 4.112509 6.713308 2.786515 7.477831 6.265086 5.982877 5.147488 5.198486 2.899125 4.247366 8.777908 7.543787 9.953497 9.919432 8.843412 6.607994 1.106596 11.636095 7.536823 7.321464 4.179563 6.146900 2.398232 4.789330 9.013696 6.696327 10.911163 9.096647 1.806144 1.811432 0.000000 10.156804 2.133960 6.992295 10.136654 15.677156 14.560362 9.514524 10.854994 7.745500 11.173361 5.205943 6.593813 9.193325 11.996251 13.283364 12.540408 13.532105 5.130889 4.227922 2.780660 4.100509 2.883505 14.469062 10.683087 1.106335 7.867421 7.666714 8.789376 11.971165 12.912737 14.581820 6.123497 4.774310 4.519891 2.389656 9.867691 11.408017 11.263150 0.000000 10.162698 2.133806 6.996875 10.135710 15.676514 14.558304 9.516939 10.857207 7.746270 11.177316 5.208371 6.596557 9.193958 11.996705 13.283912 12.544085 13.534164 5.131477 4.232144 2.782095 4.100290 2.887997 14.468199 10.689621 1.106353 7.662743 7.871228 8.793258 11.970308 12.917495 14.583875 6.123328 4.779655 4.518188 2.396421 9.874524 11.269871 11.414456 1.811877 0.000000 11.456316 2.049248 8.168619 10.925651 16.733576 15.461969 10.576430 11.959824 8.579745 12.399172 6.122881 7.595073 10.094496 13.022312 14.359034 13.790764 14.712738 5.707493 5.362876 3.324523 4.424028 3.966119 15.472743 12.073041 1.099126 8.486252 8.488621 9.934162 12.892258 14.228702 15.782022 6.575357 6.071841 4.471944 3.689313 11.295181 12.731460 12.730414 1.804758 1.804772 0.000000 7.362481 15.480517 9.603736 6.777690 0.994372 2.364423 6.942371 5.685550 8.905798 5.970350 11.316801 9.869396 7.364604 4.437992 3.254156 5.162834 3.754155 11.889530 12.299388 14.120675 13.287633 13.663014 1.961523 8.064519 16.465285 9.229158 9.232124 7.787815 4.607497 5.798654 3.357048 11.338219 12.044388 13.836005 14.430251 9.114475 7.936408 7.948183 16.424040 16.422591 17.434060 0.000000 C18H17NO6 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 0 0 0 326.19569999999976 AuxInfo=1/0/N:25,24,18,19,17,21,22,16,14,9,11,15,20,8,12,10,13,23,7,3,4,5,6,2,1/E:(3,4)(6,7)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,20.1,21.1,23.1/rA:42OOO1O1OO1NC3CC3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;;s1s8;;s3s9s11;s4s7s9;s8;s14;s10;s15s16;s11;s11;s2;s18s20;s19s20;s5s6s15;s1;s2;s9;s9;s7;s14;s16;s17;s18;s19;s21;s22;s24;s24;s24;s25;s25;s25;s5;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5725854 0.0708849 0.0631529 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= 17020 NPrTT= 88147 LenC2= 12755 LenP2D= 39490. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 284 RedAO= T EigKep= 4.29D-04 NBF= 284 NBsUse= 284 1.00D-06 EigRej= -1.00D+00 NBFU= 284 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= 258 258 258 259 259 MxSgAt= 42 MxSgA2= 42. 1 Closed 1 0 1 -1200.28449416575 -1200.30204509384 -0.017550928090 -1200.06518041576 0.236864678077 -1200.32694969037 -0.261769274613 -1200.66954231052 -0.342592620142 -1200.71862562232 -0.049083311808 -1200.73463842205 -0.016012799722 -1200.73968154350 -0.005043121457 -1200.74016735845 -0.000485814948 -1200.74020593811 -0.000038579656 -1200.74021860948 -0.000012671368 -1200.74030599045 -0.000087380974 -1200.74030424173 0.000001748723 -1200.74030656237 -0.000002320647 -1200.74030652809 0.000000034282 -1200.74030660754 -0.000000079445 -1200.74030661073 -0.000000003191 -1200.74030661124 -0.000000000517 -1200.74030661122 0.000000000023 -1200.74030661123 -0.000000000008 -1200.74030661 20 1.195141118890e+03 -6.777288428631e+03 2.396136261975e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=830769583. IVT= 264478 IEndB= 264478 NGot= 939524096 MDV= 120328934 LenX= 120328934 LenY= 120247837 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= 40470 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= 42. Will process 43 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111111 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= 939523388 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=830517764. 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= 40470 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 129 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 126 vectors produced by pass 0 Test12= 1.75D-14 1.00D-09 XBig12= 9.24D+02 1.99D+01. AX will form 126 AO Fock derivatives at one time. 126 vectors produced by pass 1 Test12= 1.75D-14 1.00D-09 XBig12= 3.58D+02 4.01D+00. 126 vectors produced by pass 2 Test12= 1.75D-14 1.00D-09 XBig12= 1.29D+00 1.02D-01. 126 vectors produced by pass 3 Test12= 1.75D-14 1.00D-09 XBig12= 8.81D-04 3.13D-03. 100 vectors produced by pass 4 Test12= 1.75D-14 1.00D-09 XBig12= 1.71D-07 3.89D-05. 25 vectors produced by pass 5 Test12= 1.75D-14 1.00D-09 XBig12= 1.27D-11 4.45D-07. 2 vectors produced by pass 6 Test12= 1.75D-14 1.00D-09 XBig12= 2.74D-15 7.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 631 with 129 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 250.12 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 399.948 -9.473 250.706 0.028 0.084 99.721 667.386 12.251 569.771 0.184 0.216 153.728 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4065S 2017-06-12T04:29:34.000+02:00 -18.82022 -18.80748 -18.79394 -18.77161 -18.74765 -18.73003 -14.02615 -10.02092 -10.00823 -10.00387 -9.99480 -9.97572 -9.97136 -9.96090 -9.95303 -9.93553 -9.93252 -9.93181 -9.93145 -9.92735 -9.92490 -9.91618 -9.91320 -9.91039 -9.90193 -0.99763 -0.99655 -0.98515 -0.96643 -0.94351 -0.91665 -0.85264 -0.80230 -0.77879 -0.72858 -0.71128 -0.70550 -0.69582 -0.67870 -0.65980 -0.65229 -0.59477 -0.58228 -0.57551 -0.57221 -0.53581 -0.52394 -0.51454 -0.50038 -0.48953 -0.47023 -0.46440 -0.44269 -0.44121 -0.43560 -0.42970 -0.42634 -0.42377 -0.41682 -0.41376 -0.40042 -0.39823 -0.39176 -0.38574 -0.38375 -0.37914 -0.37257 -0.37224 -0.35967 -0.35935 -0.35504 -0.34288 -0.34161 -0.33486 -0.33117 -0.31918 -0.31448 -0.30159 -0.29729 -0.29148 -0.28353 -0.26260 -0.25888 -0.25375 -0.22653 -0.22094 -0.21761 -0.21557 -0.19925 -0.18699 -0.10712 -0.07279 -0.06190 -0.04849 -0.01561 -0.00662 0.02196 0.02888 0.03032 0.05300 0.07165 0.07498 0.08425 0.08795 0.09088 0.09926 0.11282 0.12210 0.12224 0.13837 0.13921 0.14445 0.14594 0.15023 0.15181 0.15994 0.16142 0.16670 0.17066 0.17827 0.17848 0.18305 0.18815 0.18976 0.19483 0.20204 0.21197 0.22011 0.22315 0.23057 0.23753 0.25167 0.25343 0.25488 0.26082 0.26290 0.26635 0.27168 0.27644 0.28122 0.28970 0.29203 0.29664 0.30196 0.30243 0.30883 0.31345 0.31537 0.32393 0.33381 0.33525 0.34073 0.34995 0.35881 0.35994 0.36795 0.36828 0.37486 0.38364 0.38517 0.38554 0.39182 0.39773 0.39800 0.40560 0.40848 0.41502 0.41983 0.42310 0.42420 0.43348 0.43690 0.44940 0.44994 0.46086 0.46710 0.47852 0.48893 0.49714 0.50411 0.50508 0.52254 0.52693 0.55343 0.57418 0.58466 0.59325 0.59331 0.59985 0.61796 0.62167 0.62776 0.63724 0.64844 0.65718 0.67137 0.67270 0.69043 0.70175 0.72081 0.74068 0.74515 0.75662 0.77042 0.78436 0.78579 0.80513 0.81216 0.81781 0.82233 0.82606 0.84005 0.84253 0.85076 0.86633 0.89347 0.90534 0.91669 0.93215 0.94142 0.94970 0.96768 0.97425 0.98400 0.99368 1.00770 1.01737 1.02721 1.02918 1.03697 1.03797 1.05955 1.07493 1.07718 1.08241 1.10576 1.11484 1.13378 1.14282 1.16330 1.19534 1.20272 1.21539 1.22657 1.29116 1.30319 1.32889 1.35497 1.38063 1.42820 1.46162 1.48729 1.52138 1.59776 1.68416 1.73385 1.74738 1.75507 1.78845 22.25714 22.29612 22.47257 22.48597 22.49192 22.49930 22.51203 22.54864 22.56449 22.57413 22.61728 22.64860 22.67244 22.68164 22.70679 22.73012 22.76101 22.78929 31.52900 41.47665 41.52795 41.53021 41.55126 41.56124 41.57477 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 40 41 42 O O O O O O N C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.284420 -0.252779 -0.278613 -0.254654 -0.451471 -0.248674 -0.474372 0.346861 -0.655237 0.143601 0.310024 0.156260 0.134717 -0.469497 0.300333 -0.308231 -0.360778 -0.306396 -0.355376 0.333355 -0.371587 -0.351283 0.088549 -0.528682 -0.536202 0.274845 0.274777 0.429214 0.346868 0.241333 0.273568 0.256324 0.277388 0.259107 0.247972 0.251850 0.226017 0.226127 0.228351 0.228512 0.252659 0.379640 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 O O O O O O N C C C C C C C C C C C C C C C C C C -0.284420 -0.252779 -0.278613 -0.254654 -0.071831 -0.248674 -0.045158 0.346861 -0.105614 0.143601 0.310024 0.156260 0.134717 -0.122630 0.300333 -0.066899 -0.087210 -0.050072 -0.077988 0.333355 -0.112480 -0.103311 0.088549 0.175313 0.173320 0.00000 -2.79608652e+00 2.63341982e+00 6.89215693e-03 3.99947642e+02 -9.47258699e+00 2.50705739e+02 2.79403626e-02 8.36299039e-02 9.97214640e+01 -2.2482 -0.0006 -0.0003 0.0010 1.6944 4.9191 12.4634 29.4422 40.2227 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.3537 29.3199 40.2105 44.6903 53.0237 70.7093 75.8660 90.5910 100.4574 103.6300 115.3194 133.1568 138.8347 172.2852 202.5515 212.5426 216.7190 241.0966 249.7382 288.1407 297.2177 318.9961 336.5383 341.6494 355.1110 398.0360 414.5978 457.5630 462.5397 474.1951 495.7118 525.0684 530.2704 534.6665 545.5946 583.7965 589.9702 608.5264 627.3545 638.2790 668.8720 679.7991 721.6917 738.0204 750.9324 764.9967 784.8341 820.0040 821.6035 825.6831 838.5783 906.0302 920.0658 928.8695 956.9826 966.9174 973.9938 978.4889 980.3398 988.8416 990.6750 994.5974 1015.0550 1036.3437 1112.1389 1115.0761 1116.1410 1118.4951 1144.7160 1158.0134 1160.3532 1175.7084 1203.0052 1205.3262 1215.8893 1239.1866 1246.3252 1259.6266 1276.1092 1304.8588 1319.8871 1328.2573 1374.4622 1399.5228 1409.9051 1432.1161 1433.6452 1438.6836 1441.3469 1468.4735 1469.4000 1469.5643 1470.4034 1488.3920 1502.7892 1526.2083 1554.9189 1577.6389 1591.5943 1609.1957 1617.3994 1623.4346 1648.6355 2969.1796 2971.3131 2992.9261 3039.1791 3061.0490 3064.7013 3133.8166 3135.2685 3150.2881 3150.8067 3158.8053 3170.0580 3175.5346 3184.7180 3191.7030 3227.9667 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