Gaussian 09 GINC-KIMIK2020 CBGUSER 000184232 EM64L-G09RevD.01 14-Oct-2017 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 176.13049999999993 0 1 AuxInfo=1/0/N:11,7,8,9,6,14,12,13,5,10,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,10.3,12.2,14.1/rA:32O1NN2CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s1s2s5;s6;s2;s2s3;s3s12;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27984.inp" -scrdir="/scratch/" chk=000184232.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 000184232 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 13 14 10 10 12 13 13 14 5 7 8 9 6 10 15 11 16 17 18 19 20 21 22 23 24 25 26 27 28 29 14 30 31 32 1.2094 1.4488 1.4234 1.4342 1.3351 1.4125 1.5718 1.5393 1.5399 1.5339 1.5413 1.518 1.12 1.5249 1.1097 1.1108 1.0963 1.0944 1.0963 1.0943 1.0966 1.0964 1.0944 1.1005 1.0952 1.0972 1.0974 1.0958 1.3826 1.0729 1.0832 1.0769 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 10 10 12 13 5 5 5 7 7 8 4 4 4 6 6 10 5 5 5 11 11 16 4 4 4 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 1 1 2 6 6 6 27 27 28 2 2 14 2 2 3 3 3 12 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 12 13 13 14 7 8 9 8 9 9 6 10 15 10 15 15 11 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 5 5 27 28 29 28 29 29 14 30 30 3 31 31 12 32 32 128.9351 125.326 105.7384 106.8876 108.3887 108.5277 111.2474 109.1409 109.8922 109.6003 113.3974 110.0531 106.8253 107.8592 107.9198 110.7863 112.0861 109.0947 109.8571 109.8578 109.9156 105.8346 110.9253 112.1 111.7893 107.1187 107.03 107.6101 112.4179 111.0151 112.1455 106.9256 107.6767 106.3189 112.2443 111.6648 111.4214 106.9951 107.1163 107.0989 116.6199 126.449 116.9298 112.0517 110.9165 112.1821 106.8064 107.4371 107.1525 106.5743 122.4017 131.0238 110.581 121.679 127.7399 110.2186 120.3144 129.467 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 13 13 10 10 13 13 10 10 12 12 14 14 13 13 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 10 10 10 15 15 15 4 4 6 6 15 15 5 5 5 16 16 16 17 17 17 2 2 30 30 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 12 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 14 1 5 1 5 14 30 14 30 3 31 3 31 2 31 12 32 6 10 15 6 10 15 6 10 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 16 17 11 16 17 11 16 17 1 2 1 2 1 2 27 28 29 27 28 29 27 28 29 3 32 3 32 -179.6817 0.7008 0.0084 -179.6091 179.7473 -0.408 0.0099 179.8547 -179.7531 0.277 -0.0036 -179.9735 -0.0042 179.9634 0.0108 -179.986 -68.019 171.0731 50.7375 173.5672 52.6593 -67.6762 52.9097 -67.9982 171.6662 177.1527 -63.1518 57.7772 -64.8233 54.8722 175.8012 55.389 175.0845 -63.9865 51.7013 171.4273 -69.8005 -66.2353 53.4907 172.2629 173.3731 -66.9009 51.8713 -69.4523 50.6976 170.4131 50.59 170.7399 -69.5446 170.5235 -69.3267 50.3889 166.0674 44.1698 -71.4262 -71.7961 166.3064 50.7103 47.9431 -73.9545 170.4495 66.7355 -113.6896 -57.4412 122.1337 -175.3505 4.2243 60.8591 -179.8801 -60.0924 -177.6807 -58.4199 61.3678 -61.6141 57.6467 177.4344 -0.0129 179.9835 -179.8392 0.1572 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 180 192 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6899 LenP2D= 23410. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.62D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 Using GEDIIS/GDIIS optimizer. local minimum Step number 8 out of a maximum of 180 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00236 0.00240 0.00245 0.00315 0.00393 0.00497 0.00678 0.00872 0.01236 0.01660 0.01819 0.01974 0.02080 0.02231 0.03381 0.03575 0.04041 0.04618 0.04742 0.04935 0.05279 0.05305 0.05331 0.05414 0.05473 0.05527 0.05557 0.05577 0.05615 0.06119 0.06176 0.08373 0.12159 0.14637 0.15035 0.15230 0.15612 0.15873 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16003 0.16023 0.16059 0.16109 0.16339 0.16808 0.18912 0.21916 0.22373 0.22590 0.23967 0.24980 0.25518 0.27845 0.28404 0.28669 0.29292 0.29657 0.30139 0.31072 0.32029 0.32566 0.32718 0.33690 0.33728 0.33975 0.34008 0.34066 0.34113 0.34135 0.34195 0.34229 0.34291 0.34366 0.34478 0.35610 0.36267 0.36599 0.36851 0.37420 0.39849 0.43001 0.46692 0.55013 0.83719 RFO step: Lambda=-2.80063711D-07. 1 2 3 0.00163455 0.00000157 0.00000000 0.00000188 0.00000140 0.00000140 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 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 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 2.37609 2.72031 2.67959 2.67385 2.52568 2.67951 3.00975 2.93540 2.93770 2.93034 2.94125 2.88831 2.09131 2.91844 2.08920 2.08707 2.08946 2.09171 2.08748 2.09100 2.08912 2.08892 2.08720 2.08562 2.09022 2.08962 2.08784 2.09128 2.62043 2.04921 2.05204 2.05501 2.27442 2.15562 1.85314 1.83934 1.89061 1.91418 1.94908 1.88901 1.91457 1.90542 1.99384 1.93214 1.85264 1.89208 1.88136 1.90976 1.96943 1.89997 1.89864 1.90695 1.91223 1.87419 1.91621 1.94312 1.95874 1.87994 1.87497 1.88789 1.95082 1.91789 1.95182 1.87942 1.88617 1.87464 1.94848 1.94424 1.91335 1.88602 1.87808 1.89157 2.06807 2.14786 2.06725 1.94711 1.93253 1.94547 1.87325 1.88295 1.87942 1.84773 2.14867 2.28673 1.95064 2.11970 2.21284 1.93391 2.10959 2.23968 3.11307 -0.03042 -0.02547 3.11422 -3.13622 -0.00402 0.00273 3.13493 3.13730 -0.00203 -0.00187 -3.14121 0.00020 3.13940 0.00162 -3.13986 -1.24615 2.89535 0.82447 2.97873 0.83705 -1.23383 0.86412 -1.27756 2.93474 -3.14113 -1.06093 1.05813 -1.06683 1.01337 3.13244 1.01054 3.09074 -1.07338 0.94702 3.03257 -1.17042 -1.11228 0.97326 3.05346 3.08775 -1.10989 0.97031 -1.15297 0.95728 3.05082 0.94328 3.05354 -1.13611 3.01052 -1.16241 0.93112 2.92756 0.80744 -1.22974 -1.19230 2.97076 0.93358 0.87330 -1.24682 2.99918 1.28714 -1.85245 -0.91264 2.23095 -2.96013 0.18346 1.07857 -3.11949 -1.02767 -3.08845 -1.00333 1.08849 -1.03963 1.04550 3.13732 -0.00274 3.13873 -3.13390 0.00757 0.00008 0.00001 -0.00003 -0.00007 -0.00001 0.00002 0.00007 0.00002 -0.00001 -0.00004 -0.00007 0.00005 -0.00001 -0.00001 0.00000 0.00001 0.00004 0.00004 0.00002 0.00002 0.00003 0.00003 0.00004 0.00002 0.00003 0.00003 0.00002 0.00004 0.00004 0.00002 0.00001 0.00002 0.00006 -0.00007 0.00001 -0.00003 0.00002 0.00002 -0.00003 -0.00002 0.00001 0.00001 -0.00003 0.00001 0.00001 -0.00001 0.00003 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00004 0.00001 -0.00001 0.00002 0.00002 0.00001 -0.00001 0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00004 -0.00004 0.00000 -0.00001 0.00000 0.00001 -0.00003 -0.00004 0.00001 0.00000 -0.00002 0.00000 -0.00006 -0.00003 0.00004 -0.00001 0.00007 0.00002 -0.00006 0.00000 0.00002 0.00002 -0.00003 0.00000 -0.00001 -0.00002 0.00000 0.00000 -0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00000 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00002 0.00001 0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00003 0.00002 0.00000 0.00000 0.00020 -0.00008 -0.00011 -0.00014 0.00016 0.00003 -0.00003 0.00013 0.00006 0.00004 0.00007 -0.00010 0.00006 -0.00001 0.00002 -0.00004 -0.00002 -0.00003 -0.00003 -0.00003 -0.00005 -0.00004 -0.00005 -0.00001 -0.00003 -0.00003 -0.00004 -0.00002 0.00009 -0.00004 -0.00003 -0.00003 0.00014 -0.00014 0.00000 -0.00014 0.00010 0.00020 -0.00009 -0.00006 0.00004 -0.00018 -0.00011 0.00012 0.00030 -0.00013 -0.00003 -0.00015 0.00001 -0.00006 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2.09123 2.91843 2.08923 2.08709 2.08961 2.09185 2.08759 2.09112 2.08926 2.08904 2.08737 2.08570 2.09038 2.08973 2.08793 2.09142 2.62045 2.04932 2.05210 2.05510 2.27453 2.15538 1.85327 1.83937 1.89047 1.91422 1.94907 1.88896 1.91453 1.90561 1.99371 1.93197 1.85254 1.89203 1.88171 1.90989 1.96936 1.89995 1.89857 1.90703 1.91230 1.87420 1.91610 1.94306 1.95878 1.88001 1.87503 1.88789 1.95068 1.91798 1.95172 1.87951 1.88617 1.87472 1.94821 1.94429 1.91334 1.88605 1.87819 1.89166 2.06804 2.14794 2.06720 1.94703 1.93248 1.94548 1.87331 1.88298 1.87945 1.84764 2.14862 2.28688 1.95062 2.11959 2.21297 1.93387 2.10957 2.23974 3.11089 -0.03325 -0.02599 3.11306 -3.13711 -0.00410 0.00038 3.13339 3.13891 -0.00250 0.00106 -3.14035 -0.00201 3.13940 0.00227 -3.13885 -1.24773 2.89406 0.82318 2.97726 0.83587 -1.23502 0.86239 -1.27901 2.93330 -3.14130 -1.06112 1.05793 -1.06705 1.01312 3.13217 1.01050 3.09067 -1.07346 0.94686 3.03248 -1.17040 -1.11227 0.97335 3.05365 3.08772 -1.10984 0.97046 -1.15343 0.95671 3.05040 0.94261 3.05276 -1.13674 3.00989 -1.16315 0.93053 2.92812 0.80797 -1.22918 -1.19209 2.97094 0.93380 0.87384 -1.24632 2.99972 1.28716 -1.85176 -0.91231 2.23195 -2.96027 0.18399 1.07892 -3.11914 -1.02730 -3.08812 -1.00299 1.08884 -1.03920 1.04593 3.13777 -0.00163 3.13945 -3.13369 0.00738 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000085 0.000024 0.009053 0.001634 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.571153e-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 1 2 2 2 3 3 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 11 11 11 12 12 13 14 10 10 12 13 13 14 5 7 8 9 6 10 15 11 16 17 18 19 20 21 22 23 24 25 26 27 28 29 14 30 31 32 1.2574 1.4395 1.418 1.4149 1.3365 1.4179 1.5927 1.5533 1.5546 1.5507 1.5564 1.5284 1.1067 1.5444 1.1056 1.1044 1.1057 1.1069 1.1046 1.1065 1.1055 1.1054 1.1045 1.1037 1.1061 1.1058 1.1048 1.1067 1.3867 1.0844 1.0859 1.0875 -DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-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 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 10 10 12 13 5 5 5 7 7 8 4 4 4 6 6 10 5 5 5 11 11 16 4 4 4 18 18 19 4 4 4 21 21 22 4 4 4 24 24 25 1 1 2 6 6 6 27 27 28 2 2 14 2 2 3 3 3 12 2 2 2 3 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 7 7 7 7 7 7 8 8 8 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 11 11 11 12 12 12 13 13 13 14 14 14 12 13 13 14 7 8 9 8 9 9 6 10 15 10 15 15 11 16 17 16 17 17 18 19 20 19 20 20 21 22 23 22 23 23 24 25 26 25 26 26 2 5 5 27 28 29 28 29 29 14 30 30 3 31 31 12 32 32 130.3148 123.5078 106.1772 105.3865 108.3241 109.6745 111.6741 108.232 109.697 109.1723 114.2387 110.7035 106.1487 108.408 107.7939 109.4211 112.8399 108.8603 108.7841 109.2605 109.5627 107.3833 109.7905 111.3326 112.2277 107.7127 107.4277 108.1681 111.7739 109.887 111.8309 107.6827 108.0699 107.409 111.6396 111.3965 109.6269 108.0608 107.606 108.3788 118.4917 123.0633 118.4448 111.561 110.7261 111.4673 107.329 107.8851 107.6826 105.8674 123.1097 131.0203 111.7637 121.45 126.7862 110.805 120.8708 128.3242 -DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 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 12 12 13 13 10 10 13 13 10 10 12 12 14 14 13 13 7 7 7 8 8 8 9 9 9 5 5 5 8 8 8 9 9 9 5 5 5 7 7 7 9 9 9 5 5 5 7 7 7 8 8 8 4 4 4 10 10 10 15 15 15 4 4 6 6 15 15 5 5 5 16 16 16 17 17 17 2 2 30 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 12 12 12 10 10 10 10 12 12 12 12 13 13 13 13 13 13 14 14 5 5 5 5 5 5 5 5 5 7 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 9 6 6 6 6 6 6 6 6 6 10 10 10 10 10 10 11 11 11 11 11 11 11 11 11 14 14 14 1 5 1 5 14 30 14 30 3 31 3 31 2 31 12 32 6 10 15 6 10 15 6 10 15 18 19 20 18 19 20 18 19 20 21 22 23 21 22 23 21 22 23 24 25 26 24 25 26 24 25 26 11 16 17 11 16 17 11 16 17 1 2 1 2 1 2 27 28 29 27 28 29 27 28 29 3 32 3 178.366 -1.7432 -1.4593 178.4315 -179.692 -0.2303 0.1562 179.618 179.7543 -0.1166 -0.107 -179.9779 0.0117 179.8742 0.0927 -179.901 -71.399 165.8916 47.2389 170.6688 47.9594 -70.6933 49.5104 -73.1989 168.1484 -179.9734 -60.7869 60.6266 -61.1247 58.0618 179.4753 57.8997 177.0862 -61.5003 54.2604 173.7534 -67.0601 -63.729 55.7639 174.9505 176.9152 -63.5918 55.5947 -66.0604 54.8482 174.799 54.0462 174.9548 -65.0943 172.49 -66.6014 53.3495 167.7367 46.2628 -70.4591 -68.3138 170.2122 53.4904 50.0365 -71.4375 171.8406 73.748 -106.1375 -52.2906 127.8239 -169.6032 10.5113 61.7977 -178.7337 -58.881 -176.9553 -57.4866 62.3661 -59.5662 59.9025 179.7552 -0.1569 179.8362 -179.5593 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 176.13049999999993 AuxInfo=1/0/N:11,7,8,9,6,14,12,13,5,10,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,10.3,12.2,14.1/rA:32O1NN2CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s1s2s5;s6;s2;s2s3;s3s12;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.265320 0.000000 4.118688 2.277187 0.000000 3.113681 3.569582 5.732824 0.000000 2.438928 2.528898 4.784141 1.571796 0.000000 2.983670 3.583602 5.771078 2.601980 1.541320 0.000000 4.564382 4.762302 6.877792 1.539266 2.523162 3.116688 0.000000 3.481671 3.436523 5.232980 1.539877 2.525862 3.922178 2.508975 0.000000 3.079885 4.399023 6.553401 1.533866 2.563339 3.018567 2.515705 2.511700 0.000000 1.209388 1.448762 3.664473 2.532029 1.518010 2.472875 3.863649 2.881714 3.092337 0.000000 3.659263 3.724534 5.581952 3.941512 2.543311 1.524895 4.361294 5.065692 4.509663 3.076709 0.000000 3.621252 1.423429 2.292795 4.058381 3.040823 4.147790 4.904644 3.783493 5.227873 2.591720 4.067144 0.000000 2.821365 1.434228 1.335052 4.827930 3.893954 4.822665 6.121509 4.493763 5.446157 2.561028 4.821805 2.278304 0.000000 4.483438 2.249586 1.412548 5.347255 4.378132 5.433443 6.242301 4.866488 6.441969 3.668301 5.191296 1.382631 2.207556 0.000000 3.318304 2.584641 4.621921 2.178075 1.119985 2.166176 2.640571 2.789554 3.498198 2.182986 2.676363 2.521562 4.017109 3.902494 0.000000 3.955565 4.525676 6.731408 2.720995 2.173947 1.109668 2.673318 4.189868 3.116899 3.427470 2.169390 4.916753 5.836296 6.258564 2.583631 0.000000 2.661901 3.942777 6.102433 2.945900 2.184675 1.110845 3.691939 4.266565 2.786216 2.636609 2.171013 4.802347 4.991404 6.006438 3.089568 1.771450 0.000000 5.267163 5.615546 7.678568 2.185542 3.494677 4.088295 1.096300 2.798245 2.732561 4.698239 5.409066 5.791530 6.909603 7.081800 3.680548 3.582015 4.503317 0.000000 5.057038 4.751095 6.698009 2.198779 2.806038 3.557390 1.094408 2.734680 3.483986 4.150370 4.523810 4.569926 6.136759 5.867160 2.460592 3.163486 4.351017 1.762365 0.000000 4.842314 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AuxInfo=1/0/N:11,7,8,9,6,14,12,13,5,10,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,10.3,12.2,14.1/rA:32O1NN2CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s1s2s5;s6;s2;s2s3;s3s12;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319506 0.000000 4.133758 2.278322 0.000000 3.188366 3.547197 5.692003 0.000000 2.452351 2.550354 4.815939 1.592691 0.000000 2.951197 3.660034 5.868408 2.644727 1.556445 0.000000 4.645374 4.725576 6.823064 1.553348 2.550523 3.201889 0.000000 3.565733 3.371960 5.122160 1.554564 2.573036 3.980866 2.518048 0.000000 3.220494 4.451725 6.573407 1.550668 2.601061 3.049498 2.537946 2.530728 0.000000 1.257375 1.439527 3.644069 2.567873 1.528428 2.502208 3.896095 2.905249 3.201671 0.000000 3.584240 3.843394 5.752229 4.008657 2.583341 1.544371 4.470326 5.155606 4.562554 3.092796 0.000000 3.677128 1.417976 2.308710 4.034360 3.096330 4.276792 4.850692 3.707009 5.265477 2.593100 4.280570 0.000000 2.821592 1.414940 1.336534 4.768507 3.881036 4.862195 6.053953 4.380536 5.459658 2.514592 4.907669 2.265101 0.000000 4.516596 2.238013 1.417937 5.310126 4.427180 5.561471 6.179768 4.760603 6.462353 3.654658 5.414054 1.386669 2.191468 0.000000 3.321444 2.600139 4.679008 2.177581 1.106675 2.167950 2.623455 2.849381 3.510217 2.164642 2.725806 2.596414 4.013905 3.981800 0.000000 3.944933 4.575885 6.805048 2.774138 2.181117 1.105557 2.784560 4.262607 3.147165 3.454135 2.175718 5.011337 5.855715 6.357081 2.564100 0.000000 2.613451 4.014405 6.182674 2.961523 2.179293 1.104428 3.764755 4.280908 2.800368 2.669605 2.178778 4.911925 5.025489 6.112739 3.073860 1.780899 0.000000 5.361029 5.548331 7.565847 2.190549 3.523023 4.188898 1.105696 2.758026 2.757500 4.728504 5.532658 5.687997 6.803107 6.955475 3.664408 3.723365 4.596854 0.000000 5.093124 4.653182 6.588305 2.211117 2.804090 3.618391 1.106883 2.756398 3.513522 4.126671 4.609199 4.450313 6.013514 5.745183 2.416475 3.254821 4.398566 1.786747 0.000000 4.945674 5.262767 7.453399 2.220665 2.815217 2.886629 1.104648 3.505003 2.823433 4.287862 4.113900 5.446335 6.621652 6.821187 2.946400 2.133310 3.448581 1.781695 1.791072 0.000000 4.051761 3.164985 4.695025 2.217474 2.785850 4.298193 2.810337 1.106511 3.511249 3.124692 5.238273 3.071804 4.212351 4.082932 2.628567 4.585502 4.817145 3.175067 2.591864 3.828807 0.000000 4.498215 4.452573 6.072920 2.192724 3.537630 4.818332 2.715077 1.105512 2.797238 3.968829 6.100144 4.724091 5.379338 5.707839 3.802492 4.926885 5.055274 2.490217 3.031655 3.751124 1.785957 0.000000 3.023846 3.014212 4.571507 2.217352 2.891663 4.279072 3.500884 1.105407 2.761302 2.630291 5.377669 3.645572 3.736391 4.506959 3.353039 4.781769 4.382427 3.756327 3.805229 4.389267 1.790272 1.781945 0.000000 3.676938 5.081119 7.291299 2.210809 2.914552 2.778353 2.754572 3.506091 1.104500 3.721905 4.295096 5.888783 6.142661 7.149353 3.821384 2.634146 2.399029 3.040462 3.800014 2.586999 4.385697 3.773566 3.818633 0.000000 2.500410 4.135891 6.129646 2.207118 2.820401 3.270688 3.510494 2.843253 1.103665 2.866456 4.646514 5.185477 4.920133 6.253311 3.855372 3.679235 2.766422 3.798816 4.380900 3.818030 3.840792 3.254875 2.627318 1.787132 0.000000 4.141921 5.261855 7.267982 2.186382 3.556629 4.106686 2.814712 2.708007 1.106099 4.134962 5.633203 5.996255 6.209389 7.145441 4.341205 4.063213 3.879803 2.579498 3.810554 3.228829 3.755964 2.516608 2.990388 1.783935 1.792021 0.000000 3.137460 3.352388 5.033614 4.407043 2.871982 2.205216 5.153503 5.339319 4.918917 2.795298 1.105777 3.949003 4.179391 4.897841 3.083834 3.106709 2.537968 6.202431 5.279856 4.964574 5.402776 6.364678 5.348960 4.804394 4.765007 6.015131 0.000000 4.361548 4.898869 6.750597 4.821612 3.540934 2.193960 5.153934 6.095724 5.155596 4.074385 1.104840 5.370744 5.882862 6.465197 3.749581 2.507581 2.527075 6.171158 5.376543 4.595524 6.254000 6.981669 6.330037 4.673221 5.250774 6.213176 1.780788 0.000000 4.296112 3.971042 5.742697 4.263017 2.848104 2.204705 4.469006 5.295526 5.116539 3.526537 1.106657 4.025406 5.115026 5.154490 2.536444 2.551019 3.108986 5.569150 4.345845 4.151174 5.160628 6.236471 5.652670 4.927704 5.339751 6.126243 1.788592 1.785532 0.000000 4.172679 2.205998 3.371291 3.753638 2.882715 4.036371 4.240603 3.581139 5.160447 2.947763 4.076624 1.084395 3.304856 2.252242 2.052540 4.568753 4.857005 5.110464 3.663812 4.802240 2.809522 4.536001 3.842671 5.701677 5.306385 5.862461 4.017013 5.154123 3.612893 0.000000 2.587576 2.187357 2.168798 5.108212 4.300642 5.118162 6.525282 4.790842 5.501071 2.789681 5.230362 3.299080 1.085891 3.253772 4.671352 6.163426 5.045563 7.225485 6.648514 7.045405 4.847283 5.735127 3.982115 6.159773 4.772566 6.241074 4.420641 6.105014 5.637605 4.293710 0.000000 5.598691 3.303269 2.185288 6.159468 5.325244 6.452438 6.871958 5.536187 7.402658 4.695029 6.217306 2.230610 3.220065 1.087463 4.731988 7.175995 7.085614 7.620696 6.299367 7.531683 4.720500 6.408031 5.371593 8.092599 7.262685 8.040962 5.746833 7.249787 5.810967 2.772961 4.245141 0.000000 1.0204340 0.4699920 0.4219532 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= 173 173 174 174 174 MxSgAt= 32 MxSgA2= 32. 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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 32 32 32 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= 7260 NPrTT= 36394 LenC2= 6893 LenP2D= 23331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.63D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 174 174 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -613.495489888635 -613.459834862529 0.035655026106 -613.749314561247 -0.289479698718 -613.794782194349 -0.045467633102 -613.857750644311 -0.062968449962 -613.861154353877 -0.003403709566 -613.861542740413 -0.000388386535 -613.861578082919 -0.000035342506 -613.861586238766 -0.000008155848 -613.861505480455 0.000080758312 -613.861505916443 -0.000000435988 -613.861505813055 0.000000103388 -613.861506098332 -0.000000285277 -613.861506115850 -0.000000017518 -613.861506116605 -0.000000000755 -613.861506116718 -0.000000000113 -613.861506116747 -0.000000000029 -613.861506116739 0.000000000008 -613.861506117 18 6.112553729476e+02 -3.320682369403e+03 1.149066278360e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.45413271e+00 -2.44258738e-01 -1.12269955e+00 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 7 7 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -0.013942873 -0.006351077 0.068025112 0.011569086 0.003402618 -0.008465736 0.006359302 0.001165005 0.006075669 0.000610329 0.002399355 -0.002256951 -0.002394595 -0.001070028 -0.005331034 -0.010007303 -0.002919868 0.003771171 -0.002539753 -0.000403779 -0.000593993 -0.001340463 0.005068853 0.001472797 0.000173366 -0.000355615 0.008846472 0.024692857 0.006243494 -0.060841254 0.000997383 -0.007179451 0.001215143 0.000651394 0.000077139 0.009225765 -0.011721186 -0.002099761 -0.013635265 -0.003749232 -0.001147655 0.009063156 -0.003120573 -0.000200730 0.009528509 0.003294506 -0.000860036 0.000378266 0.002132471 0.001367084 -0.002773706 -0.003723325 0.004766552 0.001825159 0.004977863 0.001072291 -0.006752938 -0.003165811 -0.004118581 -0.000208273 0.004635502 -0.000856472 -0.006712866 -0.005420037 0.003497914 -0.000434011 0.003779667 -0.000103036 0.005101947 -0.004172204 -0.005772835 -0.001057385 0.001546783 0.000290006 0.000993728 -0.003998930 0.006286198 -0.001898134 0.004891758 0.000831660 0.003051258 -0.002013680 -0.004744265 0.000837852 0.001036178 0.001464944 -0.006854352 -0.004266355 -0.000843604 -0.006844434 0.000439175 0.000068307 0.001698839 0.003788699 0.001025375 -0.006450511 0.068025112 0.010764315 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -613.869071812099 -613.869098713455 -0.000026901356 -613.869097990955 0.000000722500 -613.869098956454 -0.000000965498 -613.869099001761 -0.000000045307 -613.869099008879 -0.000000007118 -613.869099010448 -0.000000001569 -613.869099010479 -0.000000000031 -613.869099010483 -0.000000000005 -613.869099010 9 6.108011022263e+02 -3.306609198101e+03 1.142314362392e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=124199858. IVT= 113654 IEndB= 113654 NGot= 939524096 MDV= 818096767 LenX= 818096767 LenY= 818065350 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= 15576 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 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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 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0.11191 0.20090 0.09203 1.17440 0.81422 0.76382 0.51126 0.90244 0.81625 0.87587 0.13250 0.23879 0.09867 0.51810 0.28271 0.51541 0.27628 0.51227 0.23829 0.51002 0.26829 0.51140 0.28211 0.51258 0.27165 0.51215 0.27215 0.51046 0.27009 0.51225 0.25038 0.51319 0.26575 0.50843 0.23066 0.51033 0.28521 0.51119 0.25600 0.51039 0.26556 0.51057 0.28424 0.51166 0.22551 0.50654 0.20285 0.51275 0.22920 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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.214747 -0.204766 -0.080729 0.278382 -0.133276 -0.431057 -0.723467 -0.731016 -0.735412 0.209598 -0.705319 -0.161771 -0.171609 -0.328219 0.199187 0.208319 0.249446 0.221688 0.206493 0.215775 0.215704 0.219444 0.237373 0.221065 0.260912 0.204461 0.232810 0.224055 0.205187 0.262831 0.290604 0.258053 0.00000 -1.42091140e+00 -1.84153856e-01 -1.20803431e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -3.6116 -0.4681 -3.0705 4.7635 -97.0759 -85.9372 -86.1191 -2.6362 -2.2304 0.2022 -7.3652 3.7735 3.5917 -2.6362 -2.2304 0.2022 -41.3273 -8.4360 -4.4165 -2.8986 -11.2836 -9.5773 26.8143 5.4741 5.3622 -5.1567 -2811.6902 -995.6870 -598.6752 -127.8724 -72.4538 -76.0500 13.7532 -3.2920 20.9427 -589.2974 -481.5074 -272.7653 -19.5538 -1.8763 -9.7652 0 -613.869099 5.317E-9 4.034E-5 -5.4758273,2.80552,2.6703073,-1.9599347,-1.6582781,0.1502954 C01 [X(C11H18N2O1)] -1.4209114 -0.1841539 -1.2080343 @ 0.000001444 -0.000012619 0.000082526 -0.000005356 0.000177727 -0.000025031 -0.000013213 0.000092671 0.000045911 -0.000035256 0.000047089 0.000046027 -0.000012472 -0.000132909 -0.000084478 0.000013856 0.000053457 0.000026839 -0.000002942 -0.000002683 0.000017696 -0.000036840 0.000004298 0.000009506 0.000052835 -0.000003233 -0.000007207 0.000049608 -0.000009639 -0.000019158 -0.000010533 0.000004781 0.000009602 0.000012822 -0.000103667 0.000036308 -0.000000063 -0.000157518 -0.000097314 0.000012297 0.000023562 -0.000005388 -0.000002437 0.000017198 0.000013943 0.000000549 -0.000002983 -0.000008396 0.000005793 0.000011346 0.000006229 -0.000026585 0.000035455 0.000013199 0.000017605 0.000005422 -0.000023588 -0.000013771 -0.000012058 -0.000000280 0.000004923 -0.000010691 -0.000011358 -0.000022675 0.000022870 0.000008080 0.000020694 -0.000007000 0.000029823 -0.000009463 -0.000048076 -0.000020720 0.000020666 -0.000009931 0.000022726 -0.000013959 0.000027961 0.000002359 0.000021050 0.000010703 0.000008011 -0.000017642 -0.000012252 -0.000004341 0.000005768 0.000013718 -0.000043612 -0.000016737 -0.000017597 -0.000012898 -0.000011374 -0.000016431 0.000004279 0.000011406 0.000011029 -0.000019298 176.13049999999993 AuxInfo=1/0/N:11,7,8,9,6,14,12,13,5,10,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,10.3,12.2,14.1/rA:32O1NN2CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s1s2s5;s6;s2;s2s3;s3s12;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2020 CBGUSER 000184232 EM64L-G09RevD.01 14-Oct-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C11H18N2O)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 176.13049999999993 0 1 AuxInfo=1/0/N:11,7,8,9,6,14,12,13,5,10,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,10.3,12.2,14.1/rA:32O1NN2CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s1s2s5;s6;s2;s2s3;s3s12;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-28565.inp" -scrdir="/scratch/" chk=000184232-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 000184232 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 16 14 14 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 14.0030740 14.0030740 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 2 2 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000203 0.000069 0.056019 0.012063 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.605701e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 939.6246404560 176 408 176 53 53 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 32 32 32 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 0 176.13049999999993 AuxInfo=1/0/N:11,7,8,9,6,14,12,13,5,10,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,10.3,12.2,14.1/rA:32O1NN2CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s1s2s5;s6;s2;s2s3;s3s12;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.319506 0.000000 4.133758 2.278322 0.000000 3.188365 3.547197 5.692003 0.000000 2.452351 2.550355 4.815939 1.592691 0.000000 2.951197 3.660034 5.868408 2.644726 1.556444 0.000000 4.645374 4.725577 6.823065 1.553349 2.550523 3.201889 0.000000 3.565732 3.371959 5.122159 1.554565 2.573037 3.980866 2.518049 0.000000 3.220493 4.451725 6.573407 1.550668 2.601061 3.049497 2.537946 2.530728 0.000000 1.257375 1.439527 3.644069 2.567873 1.528428 2.502208 3.896096 2.905248 3.201671 0.000000 3.584239 3.843395 5.752230 4.008656 2.583341 1.544371 4.470326 5.155606 4.562553 3.092796 0.000000 3.677128 1.417975 2.308711 4.034360 3.096330 4.276792 4.850692 3.707009 5.265476 2.593100 4.280570 0.000000 2.821592 1.414940 1.336534 4.768507 3.881037 4.862196 6.053953 4.380536 5.459658 2.514592 4.907669 2.265101 0.000000 4.516596 2.238013 1.417937 5.310126 4.427180 5.561471 6.179768 4.760602 6.462353 3.654657 5.414054 1.386669 2.191468 0.000000 3.321444 2.600140 4.679008 2.177581 1.106675 2.167951 2.623455 2.849381 3.510217 2.164643 2.725806 2.596414 4.013905 3.981800 0.000000 3.944933 4.575885 6.805048 2.774137 2.181117 1.105557 2.784560 4.262607 3.147165 3.454135 2.175718 5.011336 5.855715 6.357080 2.564099 0.000000 2.613450 4.014405 6.182674 2.961522 2.179292 1.104427 3.764755 4.280908 2.800368 2.669605 2.178777 4.911924 5.025489 6.112738 3.073860 1.780899 0.000000 5.361029 5.548332 7.565847 2.190550 3.523023 4.188898 1.105696 2.758027 2.757501 4.728504 5.532658 5.687997 6.803108 6.955475 3.664408 3.723364 4.596853 0.000000 5.093122 4.653182 6.588305 2.211116 2.804089 3.618391 1.106883 2.756399 3.513522 4.126670 4.609199 4.450312 6.013514 5.745182 2.416475 3.254821 4.398565 1.786748 0.000000 4.945674 5.262768 7.453399 2.220665 2.815217 2.886629 1.104648 3.505003 2.823433 4.287862 4.113900 5.446335 6.621652 6.821187 2.946401 2.133311 3.448581 1.781694 1.791072 0.000000 4.051760 3.164986 4.695025 2.217475 2.785851 4.298193 2.810337 1.106511 3.511249 3.124691 5.238274 3.071803 4.212352 4.082931 2.628568 4.585502 4.817144 3.175068 2.591864 3.828807 0.000000 4.498215 4.452573 6.072920 2.192724 3.537630 4.818332 2.715077 1.105513 2.797239 3.968829 6.100144 4.724091 5.379339 5.707839 3.802493 4.926885 5.055274 2.490218 3.031654 3.751124 1.785957 0.000000 3.023846 3.014212 4.571507 2.217353 2.891664 4.279072 3.500885 1.105407 2.761302 2.630291 5.377669 3.645572 3.736391 4.506959 3.353039 4.781769 4.382427 3.756327 3.805229 4.389268 1.790272 1.781946 0.000000 3.676937 5.081119 7.291299 2.210808 2.914552 2.778352 2.754572 3.506091 1.104501 3.721905 4.295095 5.888783 6.142661 7.149353 3.821384 2.634146 2.399029 3.040462 3.800013 2.586999 4.385697 3.773566 3.818634 0.000000 2.500409 4.135891 6.129645 2.207117 2.820401 3.270688 3.510494 2.843252 1.103664 2.866456 4.646514 5.185477 4.920133 6.253310 3.855372 3.679234 2.766422 3.798816 4.380899 3.818030 3.840791 3.254875 2.627318 1.787132 0.000000 4.141921 5.261856 7.267982 2.186383 3.556630 4.106685 2.814713 2.708007 1.106099 4.134962 5.633203 5.996255 6.209389 7.145441 4.341206 4.063213 3.879804 2.579498 3.810554 3.228830 3.755964 2.516608 2.990388 1.783935 1.792021 0.000000 3.137460 3.352388 5.033614 4.407042 2.871982 2.205216 5.153503 5.339318 4.918917 2.795297 1.105777 3.949003 4.179391 4.897840 3.083834 3.106709 2.537968 6.202431 5.279856 4.964575 5.402776 6.364678 5.348959 4.804394 4.765007 6.015131 0.000000 4.361548 4.898869 6.750598 4.821612 3.540933 2.193961 5.153934 6.095725 5.155596 4.074386 1.104840 5.370745 5.882863 6.465197 3.749581 2.507581 2.527075 6.171157 5.376543 4.595524 6.254000 6.981670 6.330037 4.673221 5.250774 6.213176 1.780789 0.000000 4.296111 3.971043 5.742698 4.263017 2.848104 2.204706 4.469006 5.295526 5.116539 3.526538 1.106658 4.025406 5.115026 5.154490 2.536444 2.551019 3.108985 5.569149 4.345844 4.151174 5.160629 6.236471 5.652670 4.927704 5.339751 6.126244 1.788593 1.785531 0.000000 4.172679 2.205998 3.371291 3.753638 2.882715 4.036372 4.240603 3.581139 5.160447 2.947763 4.076625 1.084395 3.304856 2.252242 2.052540 4.568752 4.857004 5.110464 3.663811 4.802240 2.809522 4.536001 3.842671 5.701677 5.306384 5.862461 4.017013 5.154123 3.612894 0.000000 2.587577 2.187357 2.168797 5.108212 4.300643 5.118163 6.525283 4.790841 5.501071 2.789681 5.230362 3.299080 1.085890 3.253771 4.671353 6.163426 5.045563 7.225485 6.648513 7.045405 4.847283 5.735127 3.982114 6.159773 4.772565 6.241074 4.420641 6.105015 5.637606 4.293710 0.000000 5.598691 3.303269 2.185288 6.159467 5.325244 6.452438 6.871958 5.536187 7.402658 4.695029 6.217306 2.230610 3.220066 1.087463 4.731988 7.175994 7.085613 7.620696 6.299366 7.531683 4.720500 6.408031 5.371592 8.092598 7.262685 8.040962 5.746832 7.249787 5.810967 2.772961 4.245141 0.000000 C11H18N2O 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 0 176.13049999999993 AuxInfo=1/0/N:11,7,8,9,6,14,12,13,5,10,4,3,2,1/E:(2,3,4)/CRV:6.3,7.3,8.3,10.3,12.2,14.1/rA:32O1NN2CCCCCCC3CC3C3C3HHHHHHHHHHHHHHHHHH/rB:;;;s4;s5;s4;s4;s4;s1s2s5;s6;s2;s2s3;s3s12;s5;s6;s6;s7;s7;s7;s8;s8;s8;s9;s9;s9;s11;s11;s11;s12;s13;s14;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.0204341 0.4699920 0.4219532 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= 7260 NPrTT= 36394 LenC2= 6893 LenP2D= 23331. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 176 RedAO= T EigKep= 2.63D-03 NBF= 176 NBsUse= 176 1.00D-06 EigRej= -1.00D+00 NBFU= 176 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= 173 173 173 173 173 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -613.507348105098 -613.425669355083 0.081678750015 -613.740737079169 -0.315067724086 -613.806375558914 -0.065638479745 -613.863210092135 -0.056834533221 -613.868108370104 -0.004898277970 -613.868807839771 -0.000699469666 -613.868854442407 -0.000046602637 -613.868865697671 -0.000011255264 -613.869096668929 -0.000230971258 -613.869097115333 -0.000000446404 -613.869097057297 0.000000058036 -613.869097494171 -0.000000436874 -613.869097527893 -0.000000033722 -613.869097529467 -0.000000001574 -613.869097529637 -0.000000000170 -613.869097529677 -0.000000000040 -613.869097529681 -0.000000000004 -613.869097530 18 6.108011439314e+02 -3.306609288261e+03 1.142314406344e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=124200154. IVT= 113950 IEndB= 113950 NGot= 939524096 MDV= 818096471 LenX= 818096471 LenY= 818065054 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= 15576 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= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 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= 939523596 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=124095548. 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= 15576 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 6.58D-15 1.01D-09 XBig12= 2.24D+02 7.85D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 6.58D-15 1.01D-09 XBig12= 7.82D+01 2.64D+00. 96 vectors produced by pass 2 Test12= 6.58D-15 1.01D-09 XBig12= 4.61D-01 1.33D-01. 96 vectors produced by pass 3 Test12= 6.58D-15 1.01D-09 XBig12= 2.71D-04 1.52D-03. 48 vectors produced by pass 4 Test12= 6.58D-15 1.01D-09 XBig12= 4.32D-08 2.62D-05. 5 vectors produced by pass 5 Test12= 6.58D-15 1.01D-09 XBig12= 1.84D-12 1.11D-07. 1 vectors produced by pass 6 Test12= 6.58D-15 1.01D-09 XBig12= 3.80D-16 1.53D-09. InvSVY: IOpt=1 It= 1 EMax= 4.62D-14 Solved reduced A of dimension 438 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 131.28 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 160.464 5.898 110.316 4.921 4.925 123.056 267.568 19.612 165.762 15.481 21.144 248.809 (Enter /mnt/data/applications/G09/g09/l716.exe) PT1835.800S 2017-10-14T07:24:50.000+02:00 -18.77338 -14.07833 -14.00273 -10.03510 -9.96313 -9.94956 -9.93351 -9.93215 -9.93000 -9.90605 -9.89420 -9.89230 -9.89123 -9.88297 -0.99084 -0.93976 -0.82259 -0.76789 -0.71057 -0.69557 -0.65443 -0.62600 -0.62187 -0.60025 -0.55775 -0.53972 -0.52399 -0.49430 -0.46609 -0.43981 -0.42783 -0.41121 -0.40758 -0.40209 -0.39335 -0.38851 -0.37918 -0.37507 -0.36038 -0.35256 -0.34458 -0.33668 -0.33014 -0.32631 -0.31607 -0.30196 -0.29549 -0.28762 -0.28148 -0.26352 -0.23795 -0.22411 -0.22136 -0.09393 -0.00950 0.00288 0.05397 0.08231 0.08324 0.09511 0.09906 0.10207 0.10513 0.11397 0.11770 0.12454 0.12890 0.13459 0.14214 0.14420 0.15479 0.15884 0.16249 0.16796 0.17711 0.18099 0.18325 0.18814 0.19551 0.20199 0.21106 0.22164 0.23042 0.23969 0.24073 0.24586 0.25779 0.26551 0.27854 0.28380 0.28860 0.29413 0.30406 0.31262 0.31812 0.32160 0.32703 0.34717 0.36076 0.37450 0.37734 0.38784 0.39468 0.40693 0.40810 0.41508 0.41885 0.43078 0.46023 0.46714 0.47658 0.48281 0.49772 0.51005 0.52185 0.52538 0.53640 0.57790 0.59053 0.60793 0.62840 0.64734 0.66041 0.69908 0.71092 0.72778 0.74144 0.77766 0.81012 0.83257 0.85138 0.88497 0.89285 0.91667 0.93997 0.96157 0.97804 1.00048 1.01068 1.04164 1.05323 1.05844 1.07376 1.09942 1.11131 1.11561 1.12013 1.14173 1.15041 1.19219 1.20760 1.22111 1.23119 1.24614 1.29438 1.30134 1.31714 1.38507 1.41946 1.44502 1.48595 1.75408 22.37863 22.40856 22.46733 22.54857 22.57061 22.63250 22.64214 22.64567 22.66310 22.66519 22.68511 31.45904 31.50487 41.55767 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 O N N C C C C C C C C C C C H H H H H H H H H H H H H H H H H H -0.214785 -0.204598 -0.080722 0.277964 -0.133561 -0.430867 -0.723364 -0.730811 -0.735412 0.209796 -0.705381 -0.161811 -0.171806 -0.328211 0.199302 0.208313 0.249402 0.221655 0.206507 0.215804 0.215676 0.219402 0.237369 0.221094 0.260953 0.204494 0.232809 0.224059 0.205193 0.262815 0.290695 0.258027 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 O N N C C C C C C C C C C C -0.214785 -0.204598 -0.080722 0.277964 0.065740 0.026848 -0.079398 -0.058363 -0.048871 0.209796 -0.043320 0.101003 0.118889 -0.070183 0.00000 1.42776611e+00 -6.69384731e-02 -1.21262823e+00 1.60463785e+02 5.89819858e+00 1.10316123e+02 4.92068243e+00 4.92451660e+00 1.23055919e+02 -17.1007 -3.6957 -0.0005 0.0003 0.0005 9.5685 35.9911 46.0421 61.2984 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 35.9009 45.9901 61.2486 78.8751 136.1077 161.2033 188.0072 190.3270 206.9936 235.7205 249.9004 265.8109 282.2654 296.8292 320.8306 331.0006 373.5662 396.4530 424.9727 494.4340 511.1854 597.1673 640.1424 680.5659 712.6956 717.9515 779.1052 819.6145 823.0961 857.9342 858.9855 871.3316 925.0702 928.1011 936.3011 946.2698 949.1009 1006.9867 1013.6485 1021.9906 1046.4466 1063.5174 1092.6219 1103.1761 1115.2316 1177.5268 1195.9935 1219.1899 1226.3532 1233.1996 1248.0858 1261.5259 1288.2133 1325.5619 1327.3479 1366.3736 1377.5588 1384.6780 1393.8210 1407.9816 1437.9192 1456.0534 1461.0834 1468.4447 1471.8043 1477.4966 1481.7708 1483.9074 1487.4464 1489.0227 1498.3890 1617.6829 2970.8474 2973.4605 2975.3051 2982.9268 3005.4013 3011.5631 3053.5751 3063.7787 3067.9172 3071.1902 3072.1680 3077.1311 3078.5622 3082.1183 3091.4634 3231.6564 3260.3313 3269.4765 4.8324 3.5671 2.7529 2.2347 3.6287 6.3152 2.3819 2.2266 1.1073 1.9706 1.0755 1.2311 2.5147 1.8417 3.3249 2.8115 2.7554 2.5454 2.6310 2.8733 4.9274 3.0405 3.7207 4.1332 2.0288 1.3077 3.3289 1.4424 1.8682 1.5035 2.2058 4.9035 1.9093 1.6092 1.9949 1.9459 1.6818 2.1606 1.4581 1.4269 2.2084 3.1332 1.6615 1.6440 2.0493 1.9111 1.9167 2.4487 3.1043 3.9116 1.6364 1.4028 1.5878 2.1144 1.4378 2.0342 1.2002 1.2059 1.2096 1.2084 3.9235 1.0622 1.0540 1.0624 1.0510 1.0601 1.0968 1.0516 2.1245 1.3495 1.0578 9.0922 1.0354 1.0357 1.0362 1.0365 1.0625 1.0801 1.0997 1.0995 1.0992 1.0997 1.0989 1.0986 1.0981 1.1018 1.0996 1.0928 1.0977 1.1082 0.0037 0.0044 0.0061 0.0082 0.0396 0.0967 0.0496 0.0475 0.0280 0.0645 0.0396 0.0513 0.1180 0.0956 0.2016 0.1815 0.2266 0.2357 0.2800 0.4139 0.7586 0.6388 0.8983 1.1279 0.6072 0.3971 1.1906 0.5709 0.7457 0.6520 0.9589 2.1934 0.9626 0.8167 1.0304 1.0266 0.8926 1.2908 0.8827 0.8781 1.4248 2.0880 1.1686 1.1788 1.5017 1.5613 1.6153 2.1445 2.7507 3.5049 1.5018 1.3154 1.5524 2.1889 1.4925 2.2376 1.3420 1.3623 1.3846 1.4115 4.7797 1.3269 1.3257 1.3497 1.3414 1.3635 1.4189 1.3644 2.7694 1.7629 1.3993 14.0187 5.3843 5.3954 5.4045 5.4336 5.6546 5.7718 6.0414 6.0808 6.0956 6.1114 6.1106 6.1287 6.1320 6.1668 6.1918 6.7244 6.8749 6.9794 0.0200 1.7784 0.1221 0.0621 0.1251 4.6440 0.8144 0.3751 0.1609 1.3294 0.0174 0.0947 0.5154 2.1293 4.4458 0.6247 0.4292 0.3380 0.8288 1.7272 2.4047 3.3479 12.5820 8.9035 6.4635 42.9646 9.9164 41.1283 38.0072 2.4057 8.7757 0.3837 5.0032 0.8899 2.1438 21.4822 22.3207 30.1659 1.4009 3.6741 3.7168 12.5416 9.9693 34.5491 31.1756 88.0194 184.9963 30.6932 38.8754 3.6474 98.7544 53.1248 6.7990 1.3457 2.1120 108.0742 25.6380 23.6430 9.6522 22.5833 65.4091 0.8475 3.8476 1.7297 2.4058 11.5692 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