Gaussian 09 GINC-KIMIK2019 CBGUSER 000299856 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 286.1748999999998 0 1 AuxInfo=1/0/N:22,20,21,13,14,17,18,11,12,8,19,9,10,7,15,16,6,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)(18,19)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:39OOOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s6s9;s6s10;s8;s8;s1s4s9;s2s5s10;s13;s14;s3s17s18;s1;s2;s3;s7;s11;s12;s13;s14;s6;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-25401.inp" -scrdir="/scratch/" chk=000299856.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=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=-1,11=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=-1,11=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 000299856 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 17 17 18 18 20 20 20 21 21 21 22 22 22 15 20 16 21 19 22 15 16 11 12 28 8 9 10 23 13 14 11 15 12 16 24 25 17 26 18 27 19 29 19 30 31 32 33 34 35 36 37 38 39 1.3782 1.4535 1.3782 1.4535 1.3791 1.4472 1.2145 1.2145 1.4047 1.4047 1.013 1.5188 1.5145 1.5145 1.1273 1.4079 1.3987 1.3574 1.4718 1.3574 1.4718 1.0999 1.0999 1.3893 1.0915 1.3993 1.0899 1.4108 1.0867 1.3991 1.0834 1.0945 1.0944 1.0954 1.0954 1.0944 1.0945 1.0937 1.0937 1.0977 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 16 19 11 11 12 8 8 8 9 9 10 7 7 13 7 7 11 7 7 12 6 6 9 6 6 10 8 8 17 8 8 18 1 1 4 2 2 5 13 13 19 14 14 19 3 3 17 1 1 1 31 31 32 2 2 2 34 34 35 3 3 3 37 37 38 1 2 3 6 6 6 7 7 7 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 21 22 12 28 28 9 10 23 10 23 23 13 14 14 11 15 15 12 16 16 9 24 24 10 25 25 17 26 26 18 27 27 4 9 9 5 10 10 19 29 29 19 30 30 17 18 18 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 116.2228 116.2223 117.8357 119.8362 119.9922 119.9921 109.9467 109.9395 109.418 110.4773 108.5108 108.5125 119.4354 120.9723 119.5923 122.6668 118.9351 118.3844 122.6666 118.9355 118.3842 121.1715 116.2499 122.5691 121.1715 116.2497 122.5693 120.6665 119.5893 119.7441 120.9703 119.7492 119.2805 121.3052 111.0666 127.6019 121.3042 111.0668 127.6027 118.6114 121.8508 119.5378 118.3265 119.9449 121.7286 112.5556 125.6114 121.833 102.591 108.5295 110.4679 112.0238 112.1196 110.7732 110.468 108.5293 102.5915 110.7729 112.1191 112.0243 110.3386 110.3385 101.816 111.9386 110.9872 110.9872 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 20 20 15 15 15 21 21 16 16 16 22 22 19 19 19 12 12 28 28 11 11 28 28 9 9 10 10 23 23 8 8 10 10 23 23 8 8 9 9 23 23 7 7 14 14 7 7 13 13 7 7 15 15 7 7 11 11 7 7 16 16 7 7 12 12 8 8 26 26 8 8 27 27 13 13 29 29 14 14 30 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 15 15 20 20 20 16 16 21 21 21 19 19 22 22 22 11 11 11 11 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 19 4 9 31 32 33 5 10 34 35 36 17 18 37 38 39 9 24 9 24 10 25 10 25 13 14 13 14 13 14 11 15 11 15 11 15 12 16 12 16 12 16 17 26 17 26 18 27 18 27 6 24 6 24 1 4 1 4 6 25 6 25 2 5 2 5 19 29 19 29 19 30 19 30 3 18 3 18 3 17 3 17 3.146 -178.583 -165.9067 75.4011 -46.2246 -3.145 178.5847 46.2201 -75.4051 165.902 -179.9988 0.0007 62.1087 -62.1096 179.9996 -5.767 173.1414 179.1012 -1.9904 5.7647 -173.1427 -179.1036 1.989 -119.1607 60.8435 118.9991 -60.9967 -0.0797 179.9245 -106.9841 71.6447 14.5352 -166.836 133.3806 -47.9907 106.9861 -71.6424 -14.5376 166.8339 -133.3818 47.9896 -179.9991 -0.0026 -0.0033 179.9932 179.9993 -0.0011 0.0035 -179.9969 -5.3401 175.8216 176.0239 -2.8144 16.3699 -165.4947 -164.9422 13.1933 5.3448 -175.818 -176.0194 2.8177 -16.362 165.5035 164.9503 -13.1842 0.0008 -179.9993 -179.9957 0.0042 -0.0012 179.9987 179.9992 -0.0009 -179.9989 0.0016 0.0011 -179.9984 179.9991 -0.0014 -0.0007 179.9987 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 234 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 13861 NPrTT= 71389 LenC2= 12240 LenP2D= 38983. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.42D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 Using GEDIIS/GDIIS optimizer. local minimum Step number 11 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00448 0.00518 0.00967 0.00983 0.01068 0.01139 0.01208 0.01338 0.01421 0.01624 0.01832 0.01925 0.01968 0.01980 0.02002 0.02008 0.02021 0.02068 0.02096 0.02100 0.02102 0.02106 0.02146 0.02191 0.02253 0.05269 0.05792 0.05886 0.06235 0.06684 0.09916 0.10140 0.10142 0.10521 0.10593 0.10628 0.14619 0.15533 0.15842 0.15883 0.15974 0.15994 0.16000 0.16000 0.16000 0.16000 0.16000 0.16004 0.16021 0.16028 0.16059 0.16161 0.16792 0.20011 0.21980 0.22204 0.22987 0.23175 0.24026 0.24380 0.24871 0.24983 0.24998 0.24999 0.25000 0.25019 0.25069 0.25733 0.27154 0.30172 0.30446 0.30544 0.31305 0.31682 0.33694 0.33718 0.33940 0.34201 0.34203 0.34274 0.34292 0.34303 0.34305 0.34393 0.34441 0.34650 0.34803 0.35122 0.35464 0.35525 0.36869 0.37784 0.38432 0.39967 0.41271 0.41988 0.42066 0.43826 0.45084 0.45335 0.45512 0.46105 0.47672 0.49440 0.49506 0.50322 0.52124 0.53219 0.83826 0.97849 RFO step: Lambda=-7.82247249D-08. 1 2 3 0.00145656 0.00000274 0.00000000 0.00000266 0.00000015 0.00000015 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 A63 A64 A65 A66 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 2.65239 2.79475 2.65237 2.79475 2.65669 2.76612 2.38478 2.38478 2.63412 2.63412 1.92472 2.91423 2.90278 2.90279 2.08531 2.68072 2.67224 2.59669 2.78991 2.59669 2.78991 2.06642 2.06642 2.65647 2.07011 2.67141 2.07245 2.67911 2.06819 2.67692 2.06796 2.07725 2.08449 2.08507 2.08507 2.08449 2.07725 2.09340 2.09340 2.07877 2.01073 2.01073 2.04944 2.09723 2.08868 2.08869 1.94008 1.94009 1.86549 1.90507 1.90617 1.90616 2.10652 2.11361 2.06306 2.13422 2.11683 2.03160 2.13423 2.11679 2.03163 2.12146 2.05242 2.10871 2.12146 2.05242 2.10873 2.11554 2.07791 2.08974 2.12131 2.08901 2.07287 2.13302 1.94276 2.20732 2.13304 1.94274 2.20733 2.09116 2.12285 2.06917 2.08135 2.08740 2.11443 2.01296 2.17627 2.09396 1.82966 1.92368 1.92753 1.93873 1.94112 1.90257 1.92754 1.92368 1.82967 1.90257 1.94111 1.93873 1.94419 1.94420 1.83570 1.91070 1.91385 1.91385 0.01781 -3.13701 -3.13498 1.06066 -1.04263 -0.01776 3.13685 1.04284 -1.06045 3.13519 -3.14147 0.00012 1.06938 -1.06954 3.14151 -0.12345 2.98169 -3.12423 -0.01909 0.12346 -2.98171 3.12424 0.01907 -2.07841 1.06313 2.07886 -1.06278 0.00023 -3.14142 -1.83796 1.26694 0.30822 -2.87007 2.39111 -0.78718 1.83796 -1.26688 -0.30821 2.87013 -2.39111 0.78723 3.14154 -0.00004 0.00000 -3.14158 -3.14155 0.00005 -0.00001 3.14159 -0.11537 3.06384 3.06124 -0.04274 0.13752 -3.01799 -3.03871 0.08897 0.11534 -3.06384 -3.06132 0.04269 -0.13739 3.01790 3.03889 -0.08900 0.00001 3.14159 3.14159 -0.00001 0.00001 -3.14159 -3.14159 0.00000 3.14158 -0.00001 0.00000 -3.14159 -3.14159 0.00000 0.00001 -3.14158 -0.00006 -0.00002 -0.00006 -0.00002 -0.00001 -0.00002 -0.00007 -0.00007 -0.00001 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00004 -0.00003 -0.00002 0.00000 -0.00003 0.00000 -0.00003 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00003 -0.00002 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00002 -0.00002 0.00000 -0.00002 0.00001 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00002 0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00002 -0.00003 0.00001 0.00002 -0.00003 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00003 0.00000 0.00002 -0.00003 0.00002 0.00000 0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00003 -0.00001 0.00002 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 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 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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0.00008 -0.00018 0.00021 -0.00005 0.00006 0.00007 -0.00011 -0.00004 0.00021 -0.00018 -0.00011 0.00007 0.00005 -0.00001 -0.00001 -0.00006 0.00006 0.00000 0.00000 -0.00062 -0.00064 -0.00337 -0.00344 -0.00342 0.00058 0.00067 0.00337 0.00340 0.00333 0.00000 0.00000 0.00004 -0.00003 0.00000 0.00018 0.00034 0.00044 0.00060 -0.00018 -0.00034 -0.00044 -0.00060 -0.00003 -0.00004 0.00000 0.00000 -0.00002 -0.00002 -0.00057 -0.00031 -0.00060 -0.00034 -0.00063 -0.00037 0.00057 0.00030 0.00060 0.00033 0.00062 0.00036 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00025 0.00008 0.00001 -0.00017 -0.00028 -0.00031 -0.00003 -0.00006 -0.00025 -0.00008 0.00001 0.00018 0.00023 0.00033 -0.00002 0.00008 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 2.65228 2.79470 2.65227 2.79469 2.65669 2.76608 2.38474 2.38474 2.63409 2.63409 1.92470 2.91420 2.90273 2.90274 2.08541 2.68066 2.67220 2.59670 2.78983 2.59669 2.78983 2.06644 2.06644 2.65645 2.07010 2.67142 2.07244 2.67910 2.06816 2.67687 2.06792 2.07724 2.08446 2.08505 2.08506 2.08446 2.07724 2.09336 2.09337 2.07877 2.01057 2.01057 2.04949 2.09715 2.08871 2.08872 1.94007 1.94009 1.86555 1.90506 1.90616 1.90615 2.10664 2.11341 2.06314 2.13430 2.11679 2.03156 2.13431 2.11675 2.03159 2.12153 2.05254 2.10854 2.12152 2.05253 2.10855 2.11548 2.07798 2.08972 2.12129 2.08897 2.07292 2.13294 1.94280 2.20736 2.13295 1.94278 2.20737 2.09114 2.12284 2.06921 2.08128 2.08742 2.11448 2.01285 2.17629 2.09404 1.82948 1.92389 1.92749 1.93879 1.94119 1.90246 1.92749 1.92389 1.82949 1.90246 1.94118 1.93879 1.94418 1.94419 1.83564 1.91076 1.91386 1.91385 0.01720 -3.13765 -3.13836 1.05722 -1.04605 -0.01719 3.13752 1.04622 -1.05705 3.13852 -3.14147 0.00013 1.06942 -1.06957 3.14152 -0.12327 2.98204 -3.12380 -0.01849 0.12328 -2.98205 3.12380 0.01847 -2.07845 1.06309 2.07886 -1.06279 0.00021 -3.14144 -1.83853 1.26663 0.30762 -2.87041 2.39049 -0.78754 1.83853 -1.26658 -0.30761 2.87046 -2.39048 0.78759 3.14154 -0.00004 0.00000 -3.14158 -3.14155 0.00005 -0.00001 3.14159 -0.11511 3.06392 3.06125 -0.04291 0.13724 -3.01830 -3.03874 0.08891 0.11509 -3.06391 -3.06131 0.04287 -0.13715 3.01823 3.03887 -0.08892 0.00001 3.14159 -3.14159 -0.00001 0.00001 -3.14159 -3.14159 0.00000 3.14158 -0.00001 0.00000 3.14159 -3.14159 0.00000 0.00001 -3.14158 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000071 0.000015 0.006714 0.001457 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.465090e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 R40 1 1 2 2 3 3 4 5 6 6 6 7 7 7 7 8 8 9 9 10 10 11 12 13 13 14 14 17 17 18 18 20 20 20 21 21 21 22 22 22 15 20 16 21 19 22 15 16 11 12 28 8 9 10 23 13 14 11 15 12 16 24 25 17 26 18 27 19 29 19 30 31 32 33 34 35 36 37 38 39 1.4036 1.4789 1.4036 1.4789 1.4059 1.4638 1.262 1.262 1.3939 1.3939 1.0185 1.5421 1.5361 1.5361 1.1035 1.4186 1.4141 1.3741 1.4764 1.3741 1.4764 1.0935 1.0935 1.4057 1.0955 1.4136 1.0967 1.4177 1.0944 1.4166 1.0943 1.0992 1.1031 1.1034 1.1034 1.1031 1.0992 1.1078 1.1078 1.1 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 15 16 19 11 11 12 8 8 8 9 9 10 7 7 13 7 7 11 7 7 12 6 6 9 6 6 10 8 8 17 8 8 18 1 1 4 2 2 5 13 13 19 14 14 19 3 3 17 1 1 1 31 31 32 2 2 2 34 34 35 3 3 3 37 37 38 1 2 3 6 6 6 7 7 7 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 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 20 21 22 12 28 28 9 10 23 10 23 23 13 14 14 11 15 15 12 16 16 9 24 24 10 25 25 17 26 26 18 27 27 4 9 9 5 10 10 19 29 29 19 30 30 17 18 18 31 32 33 32 33 33 34 35 36 35 36 36 37 38 39 38 39 39 115.2061 115.2065 117.4243 120.1626 119.6728 119.6731 111.1587 111.1592 106.8848 109.1525 109.2155 109.215 120.6946 121.101 118.2044 122.2816 121.2853 116.4019 122.2821 121.2829 116.4037 121.551 117.5952 120.8204 121.5506 117.5948 120.8212 121.2113 119.0557 119.733 121.542 119.6914 118.7667 122.2131 111.3119 126.4701 122.2139 111.3106 126.4708 119.8148 121.6303 118.5549 119.2528 119.5993 121.1479 115.3342 124.691 119.9748 104.832 110.2187 110.4395 111.0812 111.2177 109.009 110.4396 110.2188 104.8321 109.009 111.2173 111.0813 111.3936 111.3943 105.1778 109.4749 109.6558 109.6556 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 20 20 15 15 15 21 21 16 16 16 22 22 19 19 19 12 12 28 28 11 11 28 28 9 9 10 10 23 23 8 8 10 10 23 23 8 8 9 9 23 23 7 7 14 14 7 7 13 13 7 7 15 15 7 7 11 11 7 7 16 16 7 7 12 12 8 8 26 26 8 8 27 27 13 13 29 29 14 14 30 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 15 15 20 20 20 16 16 21 21 21 19 19 22 22 22 11 11 11 11 12 12 12 12 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 10 10 10 13 13 13 13 14 14 14 14 11 11 11 11 15 15 15 15 12 12 12 12 16 16 16 16 17 17 17 17 18 18 18 18 19 19 19 19 19 19 19 4 9 31 32 33 5 10 34 35 36 17 18 37 38 39 9 24 9 24 10 25 10 25 13 14 13 14 13 14 11 15 11 15 11 15 12 16 12 16 12 16 17 26 17 26 18 27 18 27 6 24 6 24 1 4 1 4 6 25 6 25 2 5 2 5 19 29 19 29 19 30 19 30 3 18 3 18 3 17 3 1.0207 -179.7372 -179.6212 60.7716 -59.7382 -1.0178 179.728 59.7504 -60.7595 179.6331 -179.9927 0.007 61.2712 -61.28 179.9955 -7.0733 170.8384 -179.0053 -1.0936 7.074 -170.8394 179.006 1.0926 -119.0842 60.9128 119.1101 -60.8929 0.0131 -179.9899 -105.3071 72.5902 17.66 -164.4427 137.0008 -45.1019 105.3074 -72.5869 -17.6593 164.4464 -137.0005 45.1052 179.9971 -0.0023 0.0 -179.9994 -179.9977 0.0028 -0.0006 179.9999 -6.6099 175.5452 175.3962 -2.4487 7.8794 -172.9179 -174.1052 5.0975 6.6085 -175.5449 -175.4006 2.446 -7.8718 172.9129 174.1157 -5.0996 0.0006 179.9999 -180.0 -0.0008 0.0005 -179.9998 -179.9999 -0.0003 179.9991 -0.0007 -0.0002 180.0 -179.9996 0.0001 0.0007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.1748999999998 AuxInfo=1/0/N:22,20,21,13,14,17,18,11,12,8,19,9,10,7,15,16,6,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)(18,19)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:39OOOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s6s9;s6s10;s8;s8;s1s4s9;s2s5s10;s13;s14;s3s17s18;s1;s2;s3;s7;s11;s12;s13;s14;s6;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.758288 0.000000 6.349543 6.348900 0.000000 2.261400 6.312504 7.208039 0.000000 6.312498 2.261399 7.207446 7.299630 0.000000 4.737649 4.737668 7.525267 4.281873 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7.294658 2.727859 5.283460 5.933330 5.883499 8.253365 1.103065 7.715829 4.594113 7.966570 5.078699 4.577939 5.812416 7.164677 5.647934 6.680007 8.087209 8.866958 8.891788 1.796395 0.000000 6.249078 2.056165 6.998955 8.122253 3.788113 6.842193 4.626660 4.733874 6.098647 4.433899 7.003357 5.667754 4.326164 5.766434 6.866971 3.316793 5.075993 6.364508 6.057759 7.352064 1.099232 8.159476 4.073527 8.052626 5.923432 3.815256 6.367208 7.728698 5.226801 7.294501 7.003992 8.087022 7.950321 1.817588 1.815856 0.000000 7.828160 7.230294 2.133722 8.576786 7.760178 7.793198 6.658871 5.202654 7.324415 7.008315 7.773424 7.486888 5.124504 4.227134 7.862002 7.243477 4.095129 2.875431 2.776828 8.661680 7.833306 1.107777 7.297645 8.399299 7.928389 6.126864 4.743479 8.365096 4.520062 2.380533 8.755195 8.342515 9.675697 8.839273 7.317231 7.997678 0.000000 7.231081 7.827795 2.133731 7.760754 8.576402 7.793140 6.658992 5.202782 7.008505 7.324365 7.486967 7.773316 5.124649 4.227213 7.243928 7.861792 4.095253 2.875470 2.776901 7.834491 8.661018 1.107778 7.297838 7.928514 8.399094 6.127024 4.743535 8.364987 4.520189 2.380476 7.999216 7.318454 8.840308 9.675149 8.341784 8.754302 1.809035 0.000000 8.298855 8.298427 2.048377 9.183946 9.183665 9.126876 7.663426 6.131256 8.273932 8.273894 8.890594 8.890573 5.717989 5.368682 8.534515 8.534342 4.433976 3.962513 3.330242 8.868954 8.868207 1.100037 8.153298 9.447246 9.447202 6.602280 6.048242 9.763759 4.489562 3.680730 8.832391 8.437211 9.935329 9.934672 8.436510 8.831302 1.804729 1.804728 0.000000 0.2759355 0.2273211 0.1669039 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= 247 247 248 248 248 MxSgAt= 39 MxSgA2= 39. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 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= 13861 NPrTT= 71389 LenC2= 12157 LenP2D= 38609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.68D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 247 247 247 247 247 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1049.04761761305 -1049.16164523178 -0.114027618728 -1049.25469484823 -0.093049616450 -1048.67669261963 0.578002228598 -1049.37481443438 -0.698121814743 -1049.41970823146 -0.044893797082 -1049.42465805790 -0.004949826441 -1049.42519539543 -0.000537337530 -1049.42521077154 -0.000015376109 -1049.42521695258 -0.000006181038 -1049.42508931327 0.000127639311 -1049.42508973944 -0.000000426172 -1049.42508971307 0.000000026367 -1049.42508998893 -0.000000275854 -1049.42509000443 -0.000000015501 -1049.42509000525 -0.000000000821 -1049.42509000545 -0.000000000201 -1049.42509000544 0.000000000005 -1049.42509000546 -0.000000000014 -1049.42509001 19 1.045609769035e+03 -6.101055693886e+03 2.182423092937e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -6.03162087e-03 -7.20052125e-04 -5.96328203e-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 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.004881581 0.017639519 0.009892996 0.004923591 -0.017621757 0.009893130 0.011076398 0.000021946 0.003251088 -0.015412328 -0.061565447 -0.031253272 -0.015577151 0.061518608 -0.031264072 0.006075720 0.000010249 0.007399348 -0.008340811 -0.000018909 0.017099531 -0.004657448 -0.000000764 0.009802574 0.001716638 -0.003046894 0.006950876 0.001699117 0.003065342 0.006953129 -0.011208128 0.001522384 -0.016995195 -0.011206016 -0.001556032 -0.016997962 -0.001325713 0.000002990 0.007113458 -0.005126613 -0.000012376 -0.004261391 0.003576131 0.047557147 0.011063803 0.003704212 -0.047545008 0.011072868 -0.002591720 -0.000004160 -0.000610040 0.000719886 -0.000002212 -0.004001339 0.004974648 0.000025471 0.011826741 0.000590183 0.002561699 0.005605424 0.000595705 -0.002557346 0.005603668 0.009292658 0.000028598 0.009648344 0.005604461 0.000006972 -0.014018247 0.002307305 0.002431425 0.003140785 0.002314164 -0.002425358 0.003140958 -0.002313079 -0.000006242 0.001694327 -0.002832652 -0.000014484 -0.003170078 -0.003076452 -0.000004108 -0.002816246 0.004465777 0.000009499 0.001982404 0.002870358 -0.000004069 -0.006689385 0.002622871 -0.004701729 0.004946762 0.004546940 -0.005716982 0.000434203 -0.001789035 -0.005054054 0.000697512 -0.001801170 0.005049102 0.000697575 0.004532660 0.005727037 0.000433658 0.002610811 0.004710026 0.004946450 -0.000869957 0.005332480 -0.007783315 -0.000852679 -0.005357176 -0.007768767 0.003279136 -0.000005386 -0.007662302 0.061565447 0.012669796 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -1049.44177779403 -1049.44179973726 -0.000021943235 -1049.44179969089 0.000000046367 -1049.44179979525 -0.000000104357 -1049.44179982481 -0.000000029563 -1049.44179983263 -0.000000007816 -1049.44179983303 -0.000000000400 -1049.44179983304 -0.000000000009 -1049.44179983309 -0.000000000052 -1049.44179983 9 1.044507321786e+03 -6.042350522726e+03 2.153738291129e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=532916089. IVT= 215224 IEndB= 215224 NGot= 939524096 MDV= 414898568 LenX= 414898568 LenY= 414833611 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= 32385 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 -18.797602 -18.797601 -18.787630 -18.744886 -18.744886 -14.066100 -10.017854 -10.017846 -9.959247 -9.959243 -9.957899 -9.947912 -9.942808 -9.942808 -9.922705 -9.922691 -9.922036 -9.901302 -9.900869 -9.900504 -9.896600 -9.895240 -0.994881 -0.994681 -0.962569 -0.915994 -0.915600 -0.906327 -0.777309 -0.749298 -0.730056 -0.683192 -0.671669 -0.662178 -0.653243 -0.638005 -0.600170 -0.599621 -0.564052 -0.546833 -0.521002 -0.504034 -0.502275 -0.475848 -0.458703 -0.443754 -0.442765 -0.435129 -0.430885 -0.415367 -0.413515 -0.408795 -0.406748 -0.394894 -0.394297 -0.389815 -0.376729 -0.375949 -0.368578 -0.366013 -0.364021 -0.352784 -0.344581 -0.340340 -0.330250 -0.326376 -0.314571 -0.304397 -0.298528 -0.293044 -0.273687 -0.267175 -0.252169 -0.246268 -0.243336 -0.223010 -0.219295 -0.215390 -0.186342 -0.184065 -0.092352 -0.046296 -0.030960 -0.017523 0.021000 0.035364 0.037485 0.047551 0.054472 0.054851 0.091032 0.096702 0.097081 0.099714 0.103833 0.118439 0.122820 0.130536 0.146334 0.147791 0.154716 0.160444 0.163964 0.170629 0.171893 0.174867 0.178262 0.180054 0.188302 0.192754 0.197014 0.197349 0.203418 0.205880 0.218806 0.219799 0.224735 0.225778 0.235294 0.248488 0.249256 0.255596 0.258060 0.267449 0.269942 0.283751 0.288189 0.291319 0.296512 0.303227 0.304678 0.312651 0.331094 0.332937 0.333923 0.336520 0.338985 0.340713 0.349064 0.352986 0.360796 0.382600 0.385639 0.390276 0.393624 0.401893 0.415846 0.423475 0.427670 0.429392 0.436122 0.440002 0.447608 0.462839 0.467142 0.476229 0.482809 0.486434 0.500049 0.503366 0.513490 0.526900 0.539553 0.556015 0.569749 0.571159 0.578920 0.605490 0.621222 0.630098 0.636282 0.640582 0.661502 0.662886 0.700577 0.728939 0.738577 0.745198 0.757312 0.764221 0.780333 0.783474 0.791297 0.791671 0.814608 0.821016 0.826798 0.848154 0.849030 0.855587 0.862972 0.877779 0.892600 0.901301 0.931362 0.933757 0.955147 0.964753 0.974433 0.986021 0.996935 1.015692 1.046731 1.048881 1.059601 1.064523 1.065907 1.072837 1.073381 1.089538 1.091623 1.108379 1.118134 1.156946 1.160390 1.167713 1.174750 1.220827 1.235369 1.250024 1.291613 1.320292 1.325584 1.404554 1.463383 1.487192 1.560539 1.669327 1.675175 1.757336 1.781688 1.795781 22.275001 22.416619 22.430597 22.514662 22.515388 22.517623 22.548460 22.569792 22.577818 22.591960 22.673389 22.694980 22.718235 22.723926 22.734022 22.800403 31.468814 41.524220 41.526959 41.563882 41.570483 41.570747 29.115864 29.115918 29.116528 29.117357 29.117374 22.045192 15.955565 15.956452 15.954695 15.955194 15.957159 15.958372 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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 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 N 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S 1.13240 0.85927 0.94995 0.90343 1.21174 1.12614 1.07589 0.41646 0.33913 0.27018 1.13240 0.85927 0.94995 0.90343 1.21189 1.12584 1.07604 0.41661 0.33883 0.27033 1.13233 0.85936 0.94533 0.90153 1.03558 1.31308 1.07993 0.25479 0.48218 0.26173 1.13252 0.85918 0.97291 0.85917 1.08189 1.09959 1.19677 0.39065 0.26143 0.41944 1.13252 0.85918 0.97291 0.85917 1.08167 1.09995 1.19663 0.39036 0.26180 0.41936 1.15908 0.83123 0.82435 0.71852 1.10798 0.97925 1.04855 0.35696 0.05359 0.22651 1.17424 0.81393 0.71347 0.73560 0.86250 0.83921 0.95024 0.00462 0.02462 0.25114 1.17439 0.81387 0.75218 0.40683 0.88717 0.78311 0.91208 -0.15226 0.22533 -0.36324 1.17430 0.81399 0.74445 0.40619 0.85755 0.87770 0.87489 0.10216 -0.11571 -0.01508 1.17430 0.81399 0.74444 0.40619 0.85761 0.87764 0.87489 0.10165 -0.11514 -0.01511 1.17437 0.81408 0.75585 0.54283 0.84366 0.86981 0.87696 0.19860 0.11819 0.16997 1.17437 0.81408 0.75585 0.54283 0.84391 0.86949 0.87702 0.19865 0.11811 0.17000 1.17440 0.81401 0.75475 0.55591 0.91868 0.74973 0.94009 0.07862 0.23263 0.19242 1.17438 0.81392 0.74845 0.58341 0.92133 0.75848 0.93291 0.10030 0.23939 0.12144 1.17460 0.81377 0.79791 0.29850 0.75440 0.91388 0.78364 0.15702 0.09235 0.11619 1.17460 0.81377 0.79791 0.29849 0.75440 0.91391 0.78360 0.15692 0.09244 0.11620 1.17434 0.81409 0.74757 0.55128 0.93451 0.78584 0.90938 0.09791 0.25755 0.08956 1.17431 0.81412 0.74520 0.52768 0.91156 0.80499 0.92281 0.02118 0.29102 0.13686 1.17448 0.81403 0.77623 0.32773 0.75959 0.80724 0.95813 -0.02182 0.20341 -0.10818 1.17437 0.81431 0.75155 0.66864 0.96548 0.76194 0.90190 0.19702 0.08860 0.17434 1.17437 0.81431 0.75155 0.66864 0.96572 0.76152 0.90207 0.19711 0.08844 0.17441 1.17435 0.81432 0.74811 0.68593 0.93421 0.96348 0.73736 0.21257 0.18856 0.07970 0.51065 0.21565 0.50813 0.20011 0.50813 0.20011 0.51580 0.25229 0.51681 0.25756 0.49592 0.18909 0.51229 0.24174 0.51610 0.24851 0.51347 0.25824 0.50983 0.24773 0.50994 0.25108 0.50994 0.25108 0.50983 0.24773 0.51347 0.25824 0.51179 0.26826 0.51179 0.26826 0.51324 0.24325 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.284593 -0.284587 -0.265846 -0.273562 -0.273560 -0.306010 -0.369572 0.560538 0.279568 0.279538 -0.364315 -0.364321 -0.411236 -0.394009 0.097750 0.097753 -0.362011 -0.349731 0.309154 -0.498137 -0.498136 -0.538590 0.273701 0.291758 0.291757 0.231908 0.225626 0.314986 0.245971 0.235388 0.228283 0.242439 0.238985 0.238979 0.242440 0.228287 0.219951 0.219947 0.243509 0.00000 6.11385264e-02 7.06590075e-05 -6.91755158e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.1554 0.0002 -1.7583 1.7651 -116.8252 -141.2921 -101.6750 0.0363 1.6126 0.0102 3.1056 -21.3613 18.2558 0.0363 1.6126 0.0102 -5.4806 0.3110 -16.7831 49.4534 -0.1292 -94.2146 -9.6463 -0.0382 64.7124 -0.2253 -4006.4802 -3558.5594 -1358.5292 0.3731 80.9424 -0.9691 0.5862 255.2665 0.5342 -1425.3916 -705.4865 -647.1153 0.2164 33.7141 -0.0321 0 -1049.4417998 4.486E-9 1.882E-5 2.3089053,-15.8816403,13.5727349,0.0270003,1.1989639,0.007581 C01 [X(C16H17N1O5)] 0.0611385 0.0000707 -0.6917552 @ -0.000009624 -0.000019557 -0.000026303 -0.000014649 0.000019002 -0.000023060 -0.000000393 -0.000000095 -0.000009893 0.000033403 0.000055996 0.000033421 0.000026186 -0.000056573 0.000038142 0.000011141 0.000000305 -0.000021712 0.000000722 -0.000000721 -0.000049197 0.000047996 -0.000000042 0.000030338 0.000015716 -0.000012011 0.000003933 0.000010951 0.000013170 0.000007416 -0.000017616 0.000043859 0.000002376 -0.000018328 -0.000044079 0.000002748 -0.000022810 -0.000000227 -0.000016380 -0.000025487 -0.000000264 0.000007286 -0.000007282 -0.000019943 0.000008615 0.000011146 0.000021713 -0.000003051 0.000026721 -0.000000076 0.000007496 0.000036711 0.000000075 -0.000009141 -0.000052311 0.000000014 -0.000026069 -0.000024643 -0.000002072 -0.000006426 -0.000025468 0.000002008 -0.000006039 -0.000020243 -0.000000075 -0.000016901 -0.000014852 -0.000000398 0.000036249 0.000012914 -0.000020418 0.000007153 0.000012894 0.000020666 0.000007181 0.000009601 0.000000082 -0.000004188 -0.000002889 -0.000000064 0.000007765 -0.000011734 0.000000131 0.000018574 -0.000009859 -0.000000153 -0.000006779 -0.000007902 0.000000013 0.000012951 0.000009823 0.000015312 -0.000014926 -0.000009740 -0.000003540 0.000011493 0.000012141 0.000001809 -0.000013865 0.000012438 -0.000001463 -0.000013626 -0.000009276 0.000003152 0.000011445 0.000009824 -0.000015397 -0.000014682 0.000003895 -0.000008444 0.000010885 0.000003790 0.000008378 0.000010845 -0.000002910 -0.000000073 0.000005923 286.1748999999998 AuxInfo=1/0/N:22,20,21,13,14,17,18,11,12,8,19,9,10,7,15,16,6,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)(18,19)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:39OOOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s6s9;s6s10;s8;s8;s1s4s9;s2s5s10;s13;s14;s3s17s18;s1;s2;s3;s7;s11;s12;s13;s14;s6;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2030 CBGUSER 000299856 EM64L-G09RevD.01 19-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 111 C1[X(C16H17NO5)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 286.1748999999998 0 1 AuxInfo=1/0/N:22,20,21,13,14,17,18,11,12,8,19,9,10,7,15,16,6,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)(18,19)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:39OOOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s6s9;s6s10;s8;s8;s1s4s9;s2s5s10;s13;s14;s3s17s18;s1;s2;s3;s7;s11;s12;s13;s14;s6;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-15959.inp" -scrdir="/scratch/" chk=000299856-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 000299856 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 16 16 16 16 16 14 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 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 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 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 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| 0.000239 0.000059 0.086640 0.020563 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.209109e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1794.6631053875 254 596 254 80 80 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 39 39 39 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 286.1748999999998 AuxInfo=1/0/N:22,20,21,13,14,17,18,11,12,8,19,9,10,7,15,16,6,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)(18,19)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:39OOOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s6s9;s6s10;s8;s8;s1s4s9;s2s5s10;s13;s14;s3s17s18;s1;s2;s3;s7;s11;s12;s13;s14;s6;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.971929 0.000000 6.424005 6.423822 0.000000 2.334749 6.488098 7.570967 0.000000 6.488135 2.334752 7.571002 7.370297 0.000000 4.788231 4.788217 7.617464 4.240634 4.240687 0.000000 2.789993 2.789895 5.789918 3.813507 3.813485 2.929484 0.000000 3.200094 3.199859 4.248316 4.398367 4.398290 3.875375 1.542143 0.000000 2.378219 4.254733 6.517979 2.446856 4.943539 2.415715 1.536087 2.539264 0.000000 4.254787 2.378196 6.518061 4.943523 2.446863 2.415708 1.536089 2.539275 2.503477 0.000000 3.629517 5.018663 7.303084 2.847439 5.090893 1.393919 2.549975 3.505685 1.374111 2.817328 0.000000 5.018695 3.629518 7.303166 5.090856 2.847488 1.393919 2.549980 3.505700 2.817337 1.374107 2.416314 0.000000 3.381232 3.381374 3.686527 5.114690 5.114988 5.249327 2.573711 1.418577 3.632560 3.632760 4.785881 4.786032 0.000000 4.194943 4.194440 3.763304 4.829757 4.829351 3.854236 2.575024 1.414088 3.134316 3.134162 3.663886 3.663771 2.430667 0.000000 1.403582 5.256886 6.780786 1.261974 6.295872 3.729421 2.625748 3.278802 1.476358 3.886201 2.423216 4.283104 3.978927 3.944889 0.000000 5.256917 1.403576 6.780851 6.295852 1.261973 3.729436 2.625718 3.278746 3.886192 1.476358 4.283106 2.423237 3.979220 3.944561 5.161977 0.000000 4.455343 4.455424 2.385813 6.063241 6.063530 6.300752 3.873287 2.460730 4.811458 4.811647 5.868560 5.868716 1.405742 2.815692 5.055532 5.055808 0.000000 5.113366 5.112913 2.500005 5.829731 5.829416 5.193092 3.883373 2.467694 4.452646 4.452569 4.995632 4.995579 2.824409 1.413649 5.036376 5.036148 2.454255 0.000000 5.218988 5.218781 1.405862 6.380048 6.380050 6.279305 4.387919 2.845781 5.146963 5.147031 5.957430 5.957497 2.442916 2.441759 5.509414 5.509450 1.417724 1.416566 0.000000 1.478918 6.300800 7.082501 2.719693 7.937585 6.115644 4.264570 4.504634 3.737363 5.732069 4.851386 6.462741 4.422708 5.406258 2.434192 6.698668 5.257281 6.121279 6.052070 0.000000 6.300781 1.478917 7.082114 7.937555 2.719712 6.115661 4.264462 4.504317 5.732021 3.737349 6.462732 4.851415 4.422778 5.405594 6.698637 2.434192 5.257262 6.120606 6.051677 7.544911 0.000000 7.439233 7.438768 1.463768 8.246764 8.246436 8.032846 6.665333 5.150844 7.248261 7.248201 7.819459 7.819418 4.894014 4.301949 7.582331 7.582118 3.725318 2.889410 2.452481 8.114118 8.113340 0.000000 2.512271 2.512227 6.178515 4.061574 4.061552 3.805721 1.103497 2.141133 2.166342 2.166337 3.337603 3.337599 2.591970 3.444170 2.815841 2.815809 3.996370 4.608825 4.823442 3.907097 3.907052 7.224268 0.000000 3.995165 6.089818 7.954642 2.519021 6.136826 2.133281 3.548066 4.400926 2.150261 3.906441 1.093500 3.385572 5.628053 4.444649 2.619480 5.365989 6.642824 5.673218 6.663964 4.976376 7.537989 8.387379 4.252265 0.000000 6.089847 3.995208 7.954768 6.136777 2.519112 2.133276 3.548075 4.400946 3.906449 2.150266 3.385569 1.093500 5.628281 4.444476 5.365984 2.619529 6.643064 5.673127 6.664063 7.537989 4.976462 8.387303 4.252266 4.248762 0.000000 3.164617 3.165122 4.553911 5.235408 5.235957 5.662509 2.762489 2.172971 3.861202 3.861501 5.137223 5.137442 1.095456 3.422775 4.052215 4.052731 2.168783 3.919864 3.435325 4.111456 4.111960 5.856935 2.318075 5.979780 5.980115 0.000000 4.591734 4.591065 4.658087 4.738281 4.737565 3.086151 2.778349 2.176856 2.997633 2.997292 3.096391 3.096088 3.428941 1.096691 4.003328 4.002746 3.912341 2.166406 3.429877 5.849445 5.848600 4.951412 3.824829 3.822562 3.822120 4.334272 0.000000 5.679013 5.679016 8.377540 4.819708 4.819781 1.018515 3.947509 4.829956 3.328063 3.328058 2.094289 2.094291 6.224056 4.641438 4.515998 4.516024 7.218003 5.902183 7.083187 6.939456 6.939500 8.663841 4.813287 2.406202 2.406198 6.673180 3.739690 0.000000 5.016544 5.016802 2.561182 6.812588 6.813054 7.331673 4.760580 3.460012 5.722148 5.722399 6.856648 6.856856 2.188057 3.909922 5.819786 5.820201 1.094438 3.435729 2.165889 5.610259 5.610476 4.021617 4.692064 7.616194 7.616523 2.523082 5.006493 8.268533 0.000000 6.004816 6.004250 2.791380 6.416124 6.415633 5.552680 4.748045 3.450853 5.152633 5.152485 5.464687 5.464567 3.918599 2.173507 5.764388 5.764033 3.453515 1.094316 2.192677 6.974054 6.973218 2.586892 5.573559 6.039376 6.039174 5.014039 2.481961 6.114146 4.346887 0.000000 2.056165 6.249109 6.999689 3.788094 8.122282 6.842190 4.626803 4.734337 4.433924 6.098714 5.667735 7.003380 4.326326 5.767244 3.316795 6.867011 5.076318 6.365410 6.058458 1.099233 7.352059 8.160573 4.073555 5.923352 8.052636 3.814915 6.368127 7.728666 5.226902 7.295556 0.000000 2.128744 6.972598 6.801635 2.711938 8.526836 6.396574 4.741882 4.729764 4.086228 6.236647 5.082197 6.874181 4.673825 5.386691 2.727943 7.294718 5.283243 5.934034 5.883777 1.103065 8.253259 7.716596 4.594137 5.078804 7.966705 4.577202 5.813434 7.164824 5.647389 6.680945 1.815856 0.000000 2.131743 6.860590 8.156609 2.688038 8.382180 6.331867 4.818281 5.324027 4.088169 6.174497 5.036006 6.784330 5.377787 6.231056 2.723912 7.181090 6.305129 7.059861 7.089492 1.103371 8.108443 9.157582 4.423604 5.008237 7.837123 5.009410 6.546289 7.078207 6.679270 7.883106 1.817592 1.796394 0.000000 6.860512 2.131747 8.156293 8.382207 2.688245 6.332087 4.818237 5.323794 6.174548 4.088270 6.784483 5.036223 5.377840 6.230547 7.181107 2.724008 6.305112 7.059337 7.089184 8.108325 1.103373 9.156916 4.423530 7.837297 5.008545 5.009786 6.545624 7.078484 6.679425 7.882441 7.950100 8.891621 8.552581 0.000000 6.972643 2.128744 6.801394 8.526761 2.711779 6.396427 4.741754 4.729486 6.236531 4.086120 6.874044 5.082067 4.674087 5.385959 7.294658 2.727859 5.283460 5.933331 5.883500 8.253365 1.103064 7.715829 4.594114 7.966570 5.078699 4.577939 5.812417 7.164677 5.647934 6.680007 8.087209 8.866958 8.891787 1.796395 0.000000 6.249078 2.056164 6.998956 8.122253 3.788112 6.842193 4.626660 4.733875 6.098647 4.433899 7.003357 5.667753 4.326165 5.766434 6.866971 3.316793 5.075993 6.364507 6.057758 7.352064 1.099231 8.159476 4.073527 8.052626 5.923432 3.815256 6.367208 7.728698 5.226802 7.294501 7.003992 8.087021 7.950320 1.817588 1.815855 0.000000 7.828160 7.230294 2.133722 8.576786 7.760178 7.793198 6.658871 5.202654 7.324415 7.008315 7.773424 7.486888 5.124504 4.227134 7.862002 7.243477 4.095130 2.875431 2.776828 8.661680 7.833306 1.107778 7.297646 8.399299 7.928390 6.126864 4.743480 8.365096 4.520062 2.380534 8.755195 8.342516 9.675697 8.839273 7.317232 7.997678 0.000000 7.231081 7.827795 2.133731 7.760753 8.576401 7.793139 6.658992 5.202781 7.008505 7.324365 7.486967 7.773315 5.124649 4.227213 7.243927 7.861792 4.095253 2.875470 2.776901 7.834490 8.661018 1.107779 7.297837 7.928514 8.399094 6.127024 4.743534 8.364987 4.520188 2.380476 7.999217 7.318454 8.840307 9.675149 8.341784 8.754302 1.809036 0.000000 8.298855 8.298427 2.048377 9.183946 9.183665 9.126877 7.663426 6.131256 8.273932 8.273895 8.890595 8.890573 5.717989 5.368682 8.534515 8.534342 4.433976 3.962513 3.330242 8.868954 8.868207 1.100037 8.153299 9.447246 9.447202 6.602280 6.048242 9.763759 4.489562 3.680731 8.832391 8.437211 9.935329 9.934672 8.436511 8.831302 1.804729 1.804729 0.000000 C16H17NO5 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 0 286.1748999999998 AuxInfo=1/0/N:22,20,21,13,14,17,18,11,12,8,19,9,10,7,15,16,6,4,5,3,1,2/E:(2,3)(4,5)(6,7)(8,9)(12,13)(15,16)(18,19)(21,22)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,15.3,16.3,18.1,19.1/rA:39OOOO1O1NCC3C3C3C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7;s7;s6s9;s6s10;s8;s8;s1s4s9;s2s5s10;s13;s14;s3s17s18;s1;s2;s3;s7;s11;s12;s13;s14;s6;s17;s18;s20;s20;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.2759355 0.2273210 0.1669039 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= 13861 NPrTT= 71389 LenC2= 12157 LenP2D= 38609. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 254 RedAO= T EigKep= 5.68D-04 NBF= 254 NBsUse= 254 1.00D-06 EigRej= -1.00D+00 NBFU= 254 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= 245 246 246 246 247 MxSgAt= 39 MxSgA2= 39. 1 Closed 1 0 1 -1049.07132039227 -1049.17030051230 -0.098980120029 -1049.23165119461 -0.061350682305 -1048.74044771466 0.491203479951 -1049.40707197200 -0.666624257341 -1049.43271088750 -0.025638915506 -1049.44079831084 -0.008087423339 -1049.44170045665 -0.000902145808 -1049.44172121647 -0.000020759817 -1049.44172955209 -0.000008335623 -1049.44176445616 -0.000034904073 -1049.44176484057 -0.000000384410 -1049.44176498050 -0.000000139925 -1049.44176523556 -0.000000255059 -1049.44176525449 -0.000000018935 -1049.44176525748 -0.000000002984 -1049.44176525770 -0.000000000225 -1049.44176525770 0.000000000005 -1049.44176525770 0.000000000000 -1049.44176526 19 1.044507557302e+03 -6.042351439069e+03 2.153739011121e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=532916509. IVT= 215644 IEndB= 215644 NGot= 939524096 MDV= 414898148 LenX= 414898148 LenY= 414833191 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 39. Will process 40 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=111111111111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523448 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=532712437. 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= 32385 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 120 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 117 vectors produced by pass 0 Test12= 1.39D-14 1.00D-09 XBig12= 4.65D+02 1.75D+01. AX will form 117 AO Fock derivatives at one time. 117 vectors produced by pass 1 Test12= 1.39D-14 1.00D-09 XBig12= 2.11D+02 3.75D+00. 117 vectors produced by pass 2 Test12= 1.39D-14 1.00D-09 XBig12= 8.87D-01 9.00D-02. 117 vectors produced by pass 3 Test12= 1.39D-14 1.00D-09 XBig12= 5.87D-04 2.79D-03. 89 vectors produced by pass 4 Test12= 1.39D-14 1.00D-09 XBig12= 1.04D-07 2.67D-05. 14 vectors produced by pass 5 Test12= 1.39D-14 1.00D-09 XBig12= 8.44D-12 2.70D-07. 3 vectors produced by pass 6 Test12= 1.39D-14 1.00D-09 XBig12= 1.81D-15 3.20D-09. InvSVY: IOpt=1 It= 1 EMax= 3.20D-14 Solved reduced A of dimension 574 with 120 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 206.95 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 219.743 -0.001 204.979 23.508 -0.011 196.141 374.004 -0.009 361.889 82.984 -0.041 433.766 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3930.400S 2018-04-19T13:31:42.000+02:00 -18.79759 -18.79759 -18.78762 -18.74489 -18.74489 -14.06610 -10.01785 -10.01784 -9.95925 -9.95925 -9.95789 -9.94790 -9.94281 -9.94281 -9.92271 -9.92270 -9.92204 -9.90128 -9.90085 -9.90048 -9.89657 -9.89522 -0.99488 -0.99468 -0.96256 -0.91599 -0.91560 -0.90633 -0.77730 -0.74930 -0.73005 -0.68318 -0.67166 -0.66218 -0.65324 -0.63800 -0.60017 -0.59962 -0.56406 -0.54682 -0.52099 -0.50403 -0.50227 -0.47584 -0.45870 -0.44375 -0.44276 -0.43513 -0.43088 -0.41536 -0.41351 -0.40879 -0.40674 -0.39489 -0.39429 -0.38981 -0.37673 -0.37595 -0.36857 -0.36601 -0.36402 -0.35278 -0.34458 -0.34034 -0.33025 -0.32636 -0.31456 -0.30439 -0.29852 -0.29304 -0.27368 -0.26716 -0.25216 -0.24626 -0.24333 -0.22301 -0.21928 -0.21539 -0.18634 -0.18406 -0.09235 -0.04630 -0.03094 -0.01751 0.02099 0.03537 0.03748 0.04756 0.05448 0.05486 0.09104 0.09672 0.09709 0.09972 0.10384 0.11844 0.12282 0.13052 0.14634 0.14780 0.15471 0.16045 0.16398 0.17064 0.17189 0.17488 0.17828 0.18006 0.18830 0.19276 0.19701 0.19736 0.20344 0.20588 0.21881 0.21985 0.22477 0.22584 0.23531 0.24849 0.24928 0.25562 0.25806 0.26742 0.26999 0.28373 0.28819 0.29130 0.29653 0.30324 0.30468 0.31279 0.33110 0.33295 0.33391 0.33651 0.33901 0.34078 0.34908 0.35298 0.36086 0.38266 0.38566 0.39026 0.39363 0.40196 0.41581 0.42353 0.42771 0.42944 0.43615 0.44006 0.44759 0.46285 0.46715 0.47623 0.48286 0.48649 0.50014 0.50337 0.51346 0.52694 0.53961 0.55605 0.56975 0.57121 0.57890 0.60551 0.62118 0.63009 0.63628 0.64057 0.66155 0.66293 0.70058 0.72892 0.73860 0.74518 0.75730 0.76424 0.78030 0.78347 0.79131 0.79160 0.81462 0.82099 0.82683 0.84818 0.84903 0.85559 0.86299 0.87775 0.89261 0.90129 0.93138 0.93379 0.95516 0.96474 0.97443 0.98599 0.99694 1.01571 1.04670 1.04889 1.05961 1.06455 1.06590 1.07284 1.07339 1.08956 1.09161 1.10836 1.11813 1.15702 1.16041 1.16774 1.17483 1.22086 1.23538 1.25000 1.29164 1.32027 1.32566 1.40456 1.46336 1.48716 1.56049 1.66932 1.67517 1.75736 1.78171 1.79578 22.27501 22.41662 22.43059 22.51467 22.51539 22.51763 22.54846 22.56979 22.57783 22.59198 22.67341 22.69497 22.71823 22.72392 22.73404 22.80042 31.46882 41.52423 41.52696 41.56389 41.57049 41.57075 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 O O O O O N C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H -0.284631 -0.284624 -0.265876 -0.273573 -0.273572 -0.305946 -0.370560 0.561407 0.279843 0.279816 -0.364292 -0.364297 -0.411480 -0.394217 0.097738 0.097740 -0.362154 -0.349553 0.309217 -0.498123 -0.498121 -0.538535 0.273836 0.291725 0.291722 0.231861 0.225695 0.314983 0.245972 0.235288 0.228277 0.242419 0.238985 0.238978 0.242420 0.228282 0.219930 0.219927 0.243491 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 O O O O O N C C C C C C C C C C C C C C C C -0.284631 -0.284624 -0.265876 -0.273573 -0.273572 0.009038 -0.096723 0.561407 0.279843 0.279816 -0.072567 -0.072575 -0.179619 -0.168522 0.097738 0.097740 -0.116181 -0.114265 0.309217 0.211558 0.211559 0.144813 0.00000 1.61927699e-01 1.88352079e-04 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