Gaussian 09 GINC-KIMIK2092 EGARCIAP opt freq EM64L-G09RevD.01 9-Dec-2024 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 23 23 (6D, 7F) 6-31+G(d,p) RwB97XD 6-31+G(d,p) FOpt #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 142.09109999999998 1 1 AuxInfo=1/0/N:1;6;13;14;15;16;18;20;2;3;10;4;5;7;8;9;11;12;17;19;21;22;23/rA:23nC0N0O0H0H0C0H0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2077,.6575,-.1313;-.8852,1.8143,.3164;.5057,1.7566,.9474;1.0389,2.5352,.4746;.3613,2.0122,1.8745;-2.5626,.6508,-.7782;-2.4643,.2983,-1.809;-3.2076,-.0534,-.2448;-3.0217,1.6393,-.772;1.7179,3.6132,-.1406;1.249,4.3172,-.6025;2.6271,3.5817,-.4577;-.4057,-.6564,-.0849;-.5492,-1.5233,.9988;.464,-.9798,-1.1263;.1775,-2.713,1.0413;-1.2344,-1.2676,1.82;1.1902,-2.1703,-1.0844;.5771,-.2968,-1.9806;1.0472,-3.0368,-.0008;.0649,-3.396,1.8958;1.8756,-2.4253,-1.9058;1.62,-3.975,.033; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-26399.inp" -scrdir="/scratch/" nprocshared=8 mem=22GB #p opt freq=noraman wb97xd 6-31+g(d,p) nosymm scf=(xqc,maxcyc=1024) 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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4//1 5/5=2,7=1024,8=3,13=1,38=5/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=1,6=6,7=111,11=2,16=1,25=1,30=1,71=1,74=-58/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=1024,8=3,13=1,38=5/2,8 7/30=1/1,2,3,16 1/14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 opt freq 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 14 16 1 1 12 1 1 1 16 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 1 0 1 1 0 0 0 0 1 0 1 0 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 (Enter /mnt/data/applications/G09/g09/l101.exe) Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 4 6 6 6 10 10 13 13 14 14 15 15 16 16 18 18 20 2 6 13 3 4 5 10 7 8 9 11 12 14 15 16 17 18 19 20 21 20 22 23 1.2816 1.5014 1.54 1.5284 1.0555 0.9725 1.4148 1.0938 1.0939 1.09 0.9637 0.9634 1.3952 1.3948 1.3947 1.0997 1.3951 1.0996 1.3954 1.0997 1.3948 1.0998 1.0997 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 11 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 6 13 13 3 4 5 5 7 8 9 8 9 9 11 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 112.4334 128.9389 118.6277 109.8235 104.2969 104.3913 107.9491 109.0512 108.9609 111.9375 107.7641 109.5983 109.4338 122.1063 124.8256 108.9805 119.9972 120.0043 119.9985 120.0086 119.9808 120.0106 120.0 120.008 119.992 119.9942 120.0128 119.993 120.0047 119.984 120.0113 119.994 119.9811 120.0249 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A35 A36 3 3 4 4 10 10 19 19 -1 -2 181.4438 estimate D2E/DX2|estimate D2E/DX2 178.3129 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 6 13 2 2 2 13 13 13 2 2 6 6 1 1 2 2 5 5 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 2 2 6 6 6 6 6 6 13 13 13 13 3 3 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 3 3 7 8 9 7 8 9 14 15 14 15 4 5 11 12 11 12 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 -179.4155 0.526 122.7683 -119.8485 1.3258 -57.1798 60.2033 -178.6224 90.0958 -89.9095 -89.9658 90.029 127.3186 -119.4956 17.3257 -137.9734 -92.7283 111.9726 -179.9729 -0.052 0.0323 179.9532 -179.9798 -0.0055 0.0149 179.9892 -0.0568 179.9619 -179.9777 0.041 -0.0376 179.975 179.9881 0.0007 0.0341 -179.9964 -179.9846 -0.0151 0.0131 -179.9563 -179.9995 0.0311 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 111 138 0.10000e-02 0.10000e-05 F 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 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. NBasis= 269 RedAO= T EigKep= 3.55D-06 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 Berny optimization. local minimum Step number 24 out of a maximum of 111 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00133 0.00301 0.00354 0.00432 0.00708 0.01629 0.01997 0.02152 0.02153 0.02156 0.02159 0.02163 0.02209 0.02224 0.02359 0.02665 0.03411 0.05076 0.06099 0.06506 0.07330 0.08293 0.10925 0.12009 0.12971 0.15092 0.15813 0.16002 0.16003 0.16007 0.16038 0.16081 0.16545 0.16728 0.21895 0.22119 0.22556 0.24187 0.24669 0.25581 0.27980 0.31708 0.32139 0.33714 0.33718 0.33750 0.33930 0.34382 0.34434 0.34745 0.35658 0.38834 0.42122 0.42577 0.46300 0.46418 0.46885 0.50159 0.52825 0.54707 0.54870 0.56798 0.81265 -3.48304182e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.42823 2.83726 2.79401 2.88906 1.96934 1.83591 2.73959 2.06537 2.06700 2.06016 1.82125 1.82048 2.64362 2.64578 2.62873 2.05102 2.62641 2.05203 2.63218 2.04913 2.63421 2.04961 2.04985 1.96037 2.23494 2.08771 1.91219 1.84975 1.80064 1.90264 1.90198 1.90264 1.94929 1.87782 1.92468 1.90595 2.13512 2.17672 1.89568 2.08410 2.10252 2.09519 2.09023 2.10492 2.08782 2.09082 2.10077 2.09085 2.09638 2.08851 2.09824 2.09604 2.09094 2.09620 2.09717 2.09251 2.09346 3.06767 3.09471 3.09090 -0.07094 2.13409 -2.10423 0.00340 -0.98916 1.05570 -3.11986 2.23914 -0.95879 -0.92400 2.16125 1.99120 -2.29319 0.57276 -2.97963 -1.35825 1.37255 3.11662 -0.04732 0.03113 -3.13280 -3.09247 0.00767 -0.00758 3.09256 -0.03106 3.12300 3.13265 0.00352 -0.01607 3.12117 -3.11645 0.02079 0.00750 -3.12423 3.13656 0.00483 0.01622 -3.13525 -3.12101 0.01072 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00003 0.00008 0.00002 -0.00001 -0.00012 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00004 0.00003 0.00000 -0.00002 -0.00008 -0.00007 0.00005 0.00000 -0.00002 -0.00001 0.00002 0.00001 0.00001 0.00001 0.00020 0.00002 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00007 0.00004 0.00009 0.00010 0.00009 0.00012 0.00013 0.00012 0.00012 0.00007 0.00009 0.00003 -0.00019 -0.00019 -0.00065 0.00002 -0.00056 0.00011 -0.00002 -0.00002 0.00004 0.00004 0.00000 0.00001 -0.00006 -0.00005 0.00000 0.00000 0.00000 0.00000 0.00004 0.00002 0.00004 0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00002 0.00001 0.00001 0.00002 0.00002 0.00005 0.00002 0.00000 -0.00008 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00002 0.00001 0.00001 0.00001 -0.00005 0.00002 -0.00002 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00002 -0.00003 0.00017 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00015 -0.00004 -0.00001 0.00014 0.00014 0.00012 0.00012 0.00012 0.00010 0.00011 0.00020 0.00014 0.00023 0.00041 0.00038 -0.00055 -0.00012 -0.00051 -0.00008 0.00001 0.00002 -0.00008 -0.00007 0.00001 -0.00001 0.00010 0.00008 0.00002 0.00003 0.00001 0.00002 -0.00006 -0.00004 -0.00004 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00000 0.00002 -0.00003 0.00000 0.00000 0.00004 -0.00001 0.00012 0.00004 -0.00001 -0.00020 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00006 0.00004 0.00002 -0.00001 -0.00013 -0.00005 0.00004 0.00001 -0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00002 0.00037 0.00002 -0.00001 0.00002 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00014 0.00004 0.00003 0.00023 0.00024 0.00021 0.00024 0.00025 0.00022 0.00024 0.00027 0.00023 0.00026 0.00022 0.00019 -0.00120 -0.00010 -0.00107 0.00003 -0.00001 0.00000 -0.00004 -0.00003 0.00001 0.00000 0.00004 0.00002 0.00002 0.00002 0.00001 0.00002 -0.00002 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00002 -0.00001 0.00001 -0.00001 0.00001 2.42823 2.83730 2.79400 2.88918 1.96938 1.83590 2.73939 2.06536 2.06700 2.06016 1.82125 1.82048 2.64363 2.64578 2.62872 2.05102 2.62640 2.05203 2.63218 2.04913 2.63421 2.04961 2.04986 1.96031 2.23498 2.08772 1.91218 1.84961 1.80059 1.90267 1.90198 1.90263 1.94927 1.87783 1.92469 1.90593 2.13510 2.17709 1.89571 2.08409 2.10254 2.09518 2.09025 2.10491 2.08781 2.09082 2.10078 2.09084 2.09637 2.08850 2.09825 2.09605 2.09093 2.09621 2.09717 2.09251 2.09347 3.06765 3.09457 3.09094 -0.07091 2.13432 -2.10399 0.00361 -0.98893 1.05595 -3.11964 2.23938 -0.95853 -0.92377 2.16151 1.99142 -2.29300 0.57157 -2.97973 -1.35931 1.37258 3.11660 -0.04732 0.03109 -3.13284 -3.09246 0.00766 -0.00754 3.09258 -0.03104 3.12302 3.13266 0.00354 -0.01609 3.12115 -3.11645 0.02079 0.00750 -3.12424 3.13656 0.00481 0.01621 -3.13524 -3.12101 0.01072 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001651 0.000407 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -8.643354e-09 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 1 1 1 2 3 3 4 6 6 6 10 10 13 13 14 14 15 15 16 16 18 18 20 2 6 13 3 4 5 10 7 8 9 11 12 14 15 16 17 18 19 20 21 20 22 23 1.285 1.5014 1.4785 1.5288 1.0421 0.9715 1.4497 1.0929 1.0938 1.0902 0.9638 0.9634 1.3989 1.4001 1.3911 1.0854 1.3898 1.0859 1.3929 1.0844 1.394 1.0846 1.0847 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 11 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 6 13 13 3 4 5 5 7 8 9 8 9 9 11 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 112.321 128.0524 119.6167 109.5604 105.9827 103.169 109.0131 108.9752 109.013 111.6858 107.5911 110.2758 109.2026 122.3332 124.717 108.6147 119.41 120.4654 120.0457 119.7616 120.6031 119.623 119.7953 120.3653 119.7969 120.1135 119.6626 120.2201 120.0943 119.8018 120.1035 120.1591 119.892 119.9465 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A35 3 4 10 19 -1 175.7644 -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 6 13 2 2 2 13 13 13 2 2 6 6 1 1 2 2 5 5 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 2 2 6 6 6 6 6 6 13 13 13 13 3 3 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 3 3 7 8 9 7 8 9 14 15 14 15 4 5 11 12 11 12 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 177.0958 -4.0644 122.2743 -120.5635 0.1946 -56.6749 60.4874 -178.7546 128.2935 -54.9348 -52.9411 123.8307 114.0875 -131.3899 32.8169 -170.7201 -77.8218 78.6411 178.569 -2.711 1.7834 -179.4965 -177.1857 0.4393 -0.4345 177.1905 -1.7795 178.9346 179.4878 0.2019 -0.9207 178.8297 -178.5593 1.1911 0.4295 -179.0052 179.7114 0.2767 0.9293 -179.6363 -178.8204 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 Grimme-D2 -0.0116568456 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 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4.311322 1.090002 1.784478 1.782721 0.000000 4.158782 3.197063 2.469874 1.414766 2.909336 5.244512 5.591329 6.141325 5.172843 0.000000 4.432902 3.415233 3.084057 2.092772 3.498093 5.291625 5.603153 6.252330 5.043616 0.963738 0.000000 4.833508 4.007393 3.131414 2.118162 3.610617 5.968678 6.207120 6.877717 5.981610 0.963444 1.568758 0.000000 1.540000 2.548552 2.778242 3.547673 3.398389 2.615593 2.849869 2.870514 3.547644 4.768885 5.267081 5.224728 0.000000 2.542919 3.423111 3.445681 4.389515 3.754390 3.455108 3.856096 3.282390 4.387600 5.728983 6.317300 6.186308 1.395160 0.000000 2.542728 3.421820 3.433636 3.904933 4.238845 3.455472 3.267241 3.887979 4.374439 4.862088 5.380389 5.092432 1.394829 2.416183 0.000000 3.828019 4.706454 4.482573 5.348505 4.801605 4.704583 4.916408 4.492870 5.697832 6.617446 7.298857 6.918840 2.416205 1.394712 2.790080 0.000000 2.741238 3.446843 3.596516 4.630259 3.647783 3.492127 4.139390 3.103418 4.285260 6.031771 6.574616 6.604124 2.165414 1.099655 3.412938 2.165330 0.000000 3.828169 4.706026 4.474072 4.959336 5.189981 4.704863 4.469322 4.952500 5.687817 5.883763 6.505626 5.961761 2.416183 2.789946 1.395138 2.416356 3.889601 0.000000 2.741526 3.445452 3.576938 3.776377 4.498883 3.493011 3.103830 4.170912 4.261510 4.469364 4.861997 4.643679 2.165365 3.413128 1.099604 3.889684 4.320704 2.165471 0.000000 4.330065 5.231431 4.916190 5.592251 5.429537 5.218529 5.169475 5.202262 6.246361 6.685247 7.381328 6.819772 2.790065 2.416260 2.416236 1.395427 3.413316 1.394825 3.412999 0.000000 4.707376 5.526673 5.257652 6.176381 5.416381 5.516341 5.811210 5.144315 6.480644 7.483882 8.193700 7.796914 3.413229 2.165375 3.889760 1.099680 2.494768 3.413209 4.989364 2.165806 0.000000 4.707326 5.525765 5.244559 5.565283 6.022907 5.516409 5.124646 5.850109 6.464506 6.293207 6.895773 6.224544 3.413055 3.889707 2.165516 3.413506 4.989362 1.099761 2.494420 2.165528 4.321228 0.000000 5.429745 6.314375 5.910013 6.550916 6.389186 6.288785 6.191522 6.225834 7.328925 7.590792 8.324703 7.639211 3.889745 3.413024 3.413344 2.165678 4.320917 2.165606 4.320988 1.099680 2.494678 2.495147 0.000000 1.4796877 0.6352075 0.5401626 -10.44960 -10.44412 -10.44362 -10.43319 -10.43274 -10.43009 -1.40949 -1.33275 -1.18877 -1.09158 -1.00168 -0.97602 -0.97157 -0.88750 -0.85391 -0.84098 -0.83091 -0.83006 -0.77283 -0.74619 -0.70578 -0.70070 -0.68348 -0.65786 -0.65164 -0.64004 -0.63232 -0.62324 -0.62168 -0.58479 -0.58066 -0.57303 -0.55051 -0.54567 -0.45990 -0.45812 -0.11011 -0.09808 -0.07570 -0.07014 -0.06461 -0.03920 -0.03228 -0.01890 -0.00913 0.00002 0.00303 0.00897 0.01597 0.02091 0.02503 0.03175 0.03976 0.04694 0.05338 0.05973 0.06165 0.07600 0.07758 0.08252 0.08736 0.09137 0.09759 0.10504 0.11480 0.11729 0.12168 0.12626 0.12978 0.13464 0.14186 0.15643 0.15976 0.16320 0.16838 0.17105 0.17471 0.18030 0.18384 0.19102 0.19667 0.20169 0.20492 0.21320 0.21432 0.22064 0.22919 0.23079 0.23529 0.24648 0.25168 0.25824 0.26991 0.28198 0.28565 0.29206 0.29749 0.31143 0.32945 0.33505 0.34680 0.37108 0.38081 0.44456 0.53406 0.57155 0.58408 0.62783 0.64975 0.65976 0.66768 0.67217 0.67786 0.69114 0.71105 0.71611 0.71847 0.73126 0.75175 0.75250 0.77344 0.79076 0.79674 0.80638 0.85560 0.86324 0.88717 0.89127 0.89714 0.90998 0.91123 0.92338 0.93220 0.94021 0.94979 0.95310 0.96698 0.97268 0.98508 0.99802 1.01581 1.03349 1.05151 1.06523 1.07604 1.08968 1.09190 1.11201 1.12512 1.14957 1.15499 1.19837 1.21400 1.21850 1.24500 1.25610 1.26808 1.29609 1.34154 1.35507 1.35753 1.36337 1.37875 1.38391 1.40937 1.42432 1.44783 1.47432 1.50639 1.52222 1.56124 1.59118 1.63314 1.63733 1.70299 1.72098 1.75901 1.76692 1.79614 1.83329 1.85696 1.87445 1.88792 1.90363 1.92243 1.94728 1.97108 1.98662 1.99191 2.00297 2.01377 2.05490 2.06534 2.08773 2.09726 2.11101 2.12889 2.17165 2.21615 2.23063 2.24146 2.26142 2.26646 2.29185 2.34246 2.34857 2.35759 2.36541 2.37414 2.39180 2.42615 2.43407 2.45287 2.48207 2.49575 2.49649 2.51540 2.52387 2.54565 2.55390 2.55727 2.60967 2.62880 2.64138 2.64637 2.66521 2.69053 2.70375 2.73312 2.75564 2.79666 2.81786 2.84468 2.86220 2.90821 2.94766 2.95014 3.01081 3.06351 3.15041 3.22168 3.22520 3.23601 3.24199 3.29480 3.35751 3.39057 3.39949 3.41207 3.43906 3.47276 3.65221 3.84717 4.09206 4.20857 4.26866 4.27188 4.29991 4.35726 4.46845 4.47828 4.53628 4.55821 4.83574 2.1864 6.9560 0.2412 7.2955 -46.0454 -21.7633 -51.9522 10.5593 -2.8398 -3.5161 -6.1251 18.1570 -12.0319 10.5593 -2.8398 -3.5161 15.8562 129.5985 14.4345 79.5313 44.4158 -15.1416 5.7881 20.5076 -7.2584 -0.6650 -545.8503 -1070.3265 -288.9947 119.6322 -9.5290 189.2110 -136.7604 -4.9570 21.3617 -259.7241 -154.5886 -284.2720 -23.4727 -55.2395 18.8402 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:1;6;13;14;15;16;18;20;2;3;10;4;5;7;8;9;11;12;17;19;21;22;23/rA:23nC0N0O0H0H0C0H0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2661,.6541,.0328;-.9417,1.849,.3763;.4874,1.8554,.9194;1.0489,2.4151,.2431;.4061,2.352,1.7505;-2.6862,.564,-.446;-2.6936,.1643,-1.4632;-3.2326,-.139,.1894;-3.1832,1.5339,-.4176;1.7775,3.1244,-.7903;1.3856,3.8465,-1.2941;2.7364,3.2101,-.8251;-.4193,-.558,.0407;-.8787,-1.7127,.683;.8013,-.5756,-.6449;-.1013,-2.8662,.6692;-1.8275,-1.7115,1.2101;1.5584,-1.7407,-.6773;1.1412,.3039,-1.1834;1.113,-2.8824,-.0131;-.4509,-3.7552,1.1823;2.4948,-1.7601,-1.2242;1.7086,-3.7887,-.035; 0.000000 1.284966 0.000000 2.303012 1.528825 0.000000 2.916219 2.073818 1.042130 0.000000 2.937608 1.989453 0.971521 1.639991 0.000000 1.501412 2.317504 3.688343 4.225208 4.193327 0.000000 2.125069 3.048183 4.319224 4.688691 4.972151 1.092946 0.000000 2.126192 3.038951 4.283535 4.985697 4.677829 1.093808 1.764523 0.000000 2.156948 2.398723 3.919712 4.373062 4.272343 1.090191 1.791330 1.780268 0.000000 4.005375 3.222044 2.489536 1.449729 2.988777 5.157402 5.404242 6.058887 5.222757 0.000000 4.357008 3.492364 3.109809 2.127232 3.530215 5.298478 5.497941 6.277936 5.195253 0.963764 0.000000 4.825830 4.101745 3.152227 2.149549 3.577732 6.045669 6.258516 6.919100 6.165828 0.963355 1.565126 0.000000 1.478527 2.485810 2.723764 3.322004 3.474613 2.575731 2.820584 2.848155 3.496410 4.367633 4.943550 4.990614 0.000000 2.484845 3.575488 3.828028 4.576894 4.394594 3.118503 3.379824 2.874180 4.130662 5.711692 6.319873 6.291028 1.398943 0.000000 2.499079 3.155954 2.907884 3.129558 3.803320 3.674382 3.664924 4.142322 4.514216 3.829389 4.507560 4.255418 1.400084 2.424587 0.000000 3.762166 4.798474 4.764728 5.421823 5.353136 4.437537 4.522325 4.180052 5.480881 6.445670 7.150200 6.870661 2.413312 1.391063 2.790723 0.000000 2.701295 3.762563 4.262111 5.122201 4.668254 2.942432 3.378675 2.342847 3.875531 6.354727 6.890987 7.013711 2.163555 1.085351 3.411962 2.146065 0.000000 3.770503 4.499657 4.077841 4.286857 4.896145 4.835483 4.725093 5.125430 5.768306 4.871330 5.623799 5.091133 2.413650 2.791154 1.389834 2.415420 3.876473 0.000000 2.719685 3.026342 2.693817 2.549563 3.652787 3.906485 3.847571 4.605515 4.560705 2.917943 3.552715 3.334463 2.162519 3.410322 1.085890 3.876280 4.313197 2.147260 0.000000 4.262474 5.173020 4.869112 5.304087 5.568593 5.147725 5.086817 5.143069 6.174520 6.093235 6.855206 6.357157 2.784590 2.412351 2.411987 1.392889 3.393128 1.393966 3.394613 0.000000 4.628937 5.683080 5.694569 6.418995 6.193124 5.128637 5.233609 4.669049 6.164326 7.495668 8.203083 7.918524 3.395052 2.145662 3.875072 1.084352 2.464181 3.399053 4.960620 2.153225 0.000000 4.642424 5.234211 4.657989 4.655676 5.488248 5.731465 5.538947 6.117916 6.613665 4.955865 5.715641 4.991973 3.396628 3.875589 2.146253 3.398273 4.960865 1.084609 2.468572 2.153173 4.295268 0.000000 5.347122 6.243217 5.853092 6.244961 6.526332 6.199177 6.086560 6.147068 7.239251 6.954569 7.745064 7.117817 3.869325 3.394050 3.393984 2.150063 4.285924 2.151612 4.288416 1.084736 2.479270 2.479478 0.000000 1.4449595 0.7471991 0.5513620 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= 268 268 268 268 268 MxSgAt= 23 MxSgA2= 23. 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. NBasis= 269 RedAO= T EigKep= 3.14D-06 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 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= 269 269 269 269 269 MxSgAt= 23 MxSgA2= 23. 1 8.60200714e-01 2.73670830e+00 9.48819417e-02 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 6 7 8 1 1 6 1 1 1 8 1 1 6 6 6 6 1 6 1 6 1 1 1 0.007552355 -0.018701841 -0.001691157 0.003365028 -0.004342520 0.000317824 -0.001141425 -0.000981503 -0.001250663 -0.000672519 -0.001535884 0.000539135 0.000265027 -0.000738891 -0.000057105 0.000038919 -0.000186299 -0.000025245 0.000622532 -0.001023366 0.000349888 0.000720844 -0.000950353 -0.000097976 0.000041002 0.000506598 0.000336450 0.000227383 0.000737790 -0.000390208 0.000156863 -0.000104844 0.000060560 -0.000083996 -0.000161765 0.000072850 -0.005686123 0.020372379 0.002761013 -0.007737504 0.002690813 0.009862086 0.001708726 0.007345282 -0.010057091 -0.000355048 -0.004613653 0.004720459 0.005326593 -0.002818735 -0.006349725 0.003963395 -0.001403143 -0.005216895 -0.000704319 -0.005892595 0.006385162 0.004077472 -0.006420030 0.000578956 0.000430472 0.006773654 -0.007775582 -0.006692360 0.002893181 0.007317141 -0.005423318 0.008555726 -0.000389877 0.020372379 0.005170253 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -516.832312976241 -516.832313214005 -0.000000237764 -516.832313225245 -0.000000011240 -516.832313226101 -0.000000000856 -516.832313226273 -0.000000000172 -516.832313226310 -0.000000000037 -516.832313226295 0.000000000015 -516.832313226319 -0.000000000024 -516.832313226 8 5.120905208322e+02 -2.396191349462e+03 7.644421454839e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1328896350. IVT= 239445 IEndB= 239445 NGot= 2952790016 MDV= 1633735032 LenX= 1633735032 LenY= 1633662230 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= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (Enter /mnt/data/applications/G09/g09/l716.exe) PT12902.700S Mon Dec 9 16:36:57 2024 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 C N O H H C H H H O H H C C C C H C H C H H H 0.171590 -0.145863 -0.372277 0.565326 0.447785 -0.570649 0.215436 0.217618 0.208105 -0.772816 0.424796 0.432343 0.209591 -0.157679 -0.221299 -0.204709 0.172727 -0.204036 0.167856 -0.150411 0.189796 0.187589 0.189182 1.00000 -10.44826 -10.44769 -10.44531 -10.43473 -10.43363 -10.43263 -1.41089 -1.33173 -1.18746 -1.09581 -1.00717 -0.98330 -0.97116 -0.89164 -0.86236 -0.83999 -0.83511 -0.82870 -0.77710 -0.74453 -0.71217 -0.70005 -0.68742 -0.66411 -0.65518 -0.64206 -0.63854 -0.62197 -0.62023 -0.59107 -0.58257 -0.56936 -0.55310 -0.54896 -0.46271 -0.46226 -0.12303 -0.09646 -0.07273 -0.06583 -0.05670 -0.03951 -0.02758 -0.01877 -0.00765 0.00051 0.00457 0.00782 0.02094 0.02216 0.02744 0.03329 0.04397 0.04816 0.05552 0.06560 0.06862 0.07440 0.07702 0.08110 0.09118 0.09544 0.10322 0.10905 0.11042 0.12036 0.12496 0.12715 0.13052 0.14076 0.14553 0.15253 0.15478 0.16035 0.17213 0.17405 0.18112 0.18303 0.18497 0.19437 0.19588 0.19930 0.20334 0.20667 0.21425 0.22601 0.22750 0.23240 0.23968 0.25289 0.26978 0.27384 0.27722 0.28311 0.28800 0.30332 0.30970 0.31581 0.33142 0.33910 0.35171 0.35325 0.38492 0.45085 0.52368 0.57756 0.58840 0.62032 0.62757 0.64469 0.65261 0.66838 0.67429 0.69380 0.69741 0.70765 0.71923 0.72760 0.75174 0.76715 0.76961 0.78275 0.79316 0.81866 0.83589 0.84838 0.86922 0.88742 0.89635 0.90011 0.92198 0.92735 0.93766 0.95522 0.96811 0.97200 0.97496 0.98476 0.98873 1.00329 1.03313 1.04892 1.06729 1.07698 1.08385 1.09478 1.10183 1.12352 1.13111 1.14086 1.18085 1.18805 1.20442 1.21796 1.23678 1.26029 1.27938 1.30573 1.34621 1.35407 1.36185 1.37296 1.38392 1.38561 1.39937 1.42117 1.45039 1.47378 1.49695 1.51483 1.56215 1.59069 1.63229 1.68258 1.70052 1.71869 1.76833 1.79724 1.82240 1.84257 1.86928 1.88798 1.90074 1.90468 1.92733 1.94737 1.97000 1.98266 1.99555 2.01108 2.01987 2.03337 2.07346 2.07446 2.10744 2.12027 2.12581 2.15554 2.22707 2.22819 2.23916 2.25749 2.27664 2.31324 2.35480 2.36192 2.36953 2.37819 2.39472 2.41267 2.43479 2.44224 2.45847 2.48232 2.49120 2.50882 2.52163 2.52839 2.54697 2.55955 2.56994 2.60359 2.62655 2.63605 2.65444 2.69063 2.70113 2.71693 2.72248 2.76989 2.79936 2.82883 2.83448 2.89067 2.90209 2.95011 3.01499 3.03482 3.06188 3.15875 3.23789 3.24561 3.25345 3.25970 3.33272 3.36041 3.40714 3.41235 3.42452 3.43835 3.50354 3.65543 3.87680 4.09138 4.23423 4.26363 4.27610 4.29131 4.33532 4.45660 4.47643 4.53227 4.58506 4.83379 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 C N O H H C H H H O H H C C C C H C H C H H H -0.016438 -0.138301 -0.421786 0.563201 0.453549 -0.625538 0.220957 0.203382 0.211985 -0.778249 0.422389 0.431027 0.258024 -0.099433 -0.083144 -0.148429 0.168907 -0.225329 0.152333 -0.112665 0.190509 0.183222 0.189829 1.00000 9.82537349e-01 2.59472689e+00 2.67517413e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4974 6.5951 0.0680 7.0525 -40.7871 -22.1985 -56.4304 13.8602 -4.6777 -4.4516 -0.9817 17.6068 -16.6251 13.8602 -4.6777 -4.4516 22.5410 99.5099 7.9548 71.7201 39.5808 -16.1652 7.5202 34.6906 -7.4558 -2.9050 -630.4941 -1006.5872 -202.4956 103.7767 12.4323 189.0565 -93.7714 49.0547 55.5657 -245.9056 -154.2875 -221.1746 -20.7708 -46.9639 36.7137 0 -516.8323132 3.759E-9 7.676E-6 -0.7299007,13.0902345,-12.3603338,10.304683,-3.4777887,-3.3096455 C01 [X(C8H12N1O2)] 0.9874008 2.577716 0.0343302 0.000007097 -0.000015447 0.000005309 -0.000017230 0.000015433 -0.000000461 0.000017190 -0.000007188 0.000017023 0.000001880 0.000006398 -0.000015951 0.000001446 -0.000007657 0.000004586 -0.000007369 0.000014048 0.000000574 -0.000001965 0.000001609 0.000004497 0.000000439 -0.000001373 0.000003636 0.000002527 0.000000298 0.000008202 -0.000002379 -0.000009565 0.000028469 0.000001141 0.000000643 0.000004404 0.000000131 0.000006430 -0.000004682 -0.000002470 0.000010441 -0.000004997 0.000006769 -0.000009472 -0.000002351 0.000003525 -0.000007188 -0.000000054 0.000000176 0.000000968 -0.000007678 -0.000001145 -0.000002179 0.000000034 -0.000004901 0.000003201 -0.000005020 0.000000875 0.000003529 -0.000001533 -0.000002706 0.000000994 -0.000007915 -0.000002732 -0.000004393 -0.000006529 -0.000000192 0.000003111 -0.000009196 -0.000000104 -0.000002641 -0.000010366 142.09109999999998 AuxInfo=1/0/N:1;6;13;14;15;16;18;20;2;3;10;4;5;7;8;9;11;12;17;19;21;22;23/rA:23nC0N0O0H0H0C0H0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2661,.6541,.0328;-.9417,1.849,.3763;.4874,1.8554,.9194;1.0489,2.4151,.2431;.4061,2.352,1.7505;-2.6862,.564,-.446;-2.6936,.1643,-1.4632;-3.2326,-.139,.1894;-3.1832,1.5339,-.4176;1.7775,3.1244,-.7903;1.3856,3.8465,-1.2941;2.7364,3.2101,-.8251;-.4193,-.558,.0407;-.8787,-1.7127,.683;.8013,-.5756,-.6449;-.1013,-2.8662,.6692;-1.8275,-1.7115,1.2101;1.5584,-1.7407,-.6773;1.1412,.3039,-1.1834;1.113,-2.8824,-.013;-.4509,-3.7552,1.1823;2.4948,-1.7601,-1.2242;1.7086,-3.7887,-.035; Gaussian 09 GINC-KIMIK2092 EGARCIAP opt freq EM64L-G09RevD.01 RwB97XD 6-31+G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/6-31+G(d,p) Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 142.09109999999998 AuxInfo=1/0/N:1;6;13;14;15;16;18;20;2;3;10;4;5;7;8;9;11;12;17;19;21;22;23/rA:23nC0N0O0H0H0C0H0H0H0O0H0H0C0C0C0C0H0C0H0C0H0H0H0/rB:;;;;;;;;;;;;;;;;;;;;;;/rC:-1.2661,.6541,.0328;-.9417,1.849,.3763;.4874,1.8554,.9194;1.0489,2.4151,.2431;.4061,2.352,1.7505;-2.6862,.564,-.446;-2.6936,.1643,-1.4632;-3.2326,-.139,.1894;-3.1832,1.5339,-.4176;1.7775,3.1244,-.7903;1.3856,3.8465,-1.2941;2.7364,3.2101,-.8251;-.4193,-.558,.0407;-.8787,-1.7127,.683;.8013,-.5756,-.6449;-.1013,-2.8662,.6692;-1.8275,-1.7115,1.2101;1.5584,-1.7407,-.6773;1.1412,.3039,-1.1834;1.113,-2.8824,-.0131;-.4509,-3.7552,1.1823;2.4948,-1.7601,-1.2242;1.7086,-3.7887,-.035; opt freq Redundant internal coordinates found in file. 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 12 14 16 1 1 12 1 1 1 16 1 1 12 12 12 12 1 12 1 12 1 1 1 12.0000000 14.0030740 15.9949146 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 15.9949146 1.0078250 1.0078250 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 2 0 1 1 0 1 1 1 0 1 1 0 0 0 0 1 0 1 0 1 1 1 -3.6000000 -4.5500000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 -5.6000000 -1.0000000 -1.0000000 -3.6000000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 -1.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Structure from the checkpoint file: "/scratch/Gau-26400.chk" Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 3 3 4 6 6 6 10 10 13 13 14 14 15 15 16 16 18 18 20 2 6 13 3 4 5 10 7 8 9 11 12 14 15 16 17 18 19 20 21 20 22 23 1.285 1.5014 1.4785 1.5288 1.0421 0.9715 1.4497 1.0929 1.0938 1.0902 0.9638 0.9634 1.3989 1.4001 1.3911 1.0854 1.3898 1.0859 1.3929 1.0844 1.394 1.0846 1.0847 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 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 2 2 6 1 2 2 4 1 1 1 7 7 8 4 4 11 1 1 14 13 13 16 13 13 18 14 14 20 15 15 20 16 16 18 1 1 1 2 3 3 3 6 6 6 6 6 6 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 18 18 18 20 20 20 6 13 13 3 4 5 5 7 8 9 8 9 9 11 12 12 14 15 15 16 17 17 18 19 19 20 21 21 20 22 22 18 23 23 112.321 128.0524 119.6167 109.5604 105.9827 103.169 109.0131 108.9752 109.013 111.6858 107.5911 110.2758 109.2026 122.3332 124.717 108.6147 119.41 120.4654 120.0457 119.7616 120.6031 119.623 119.7953 120.3653 119.7969 120.1135 119.6626 120.2201 120.0943 119.8018 120.1035 120.1591 119.892 119.9465 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A35 A36 3 3 4 4 10 10 19 19 -1 -2 175.7644 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 177.3138 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 6 13 2 2 2 13 13 13 2 2 6 6 1 1 2 2 5 5 1 1 15 15 1 1 14 14 13 13 17 17 13 13 19 19 14 14 21 21 15 15 22 22 1 1 1 1 1 1 1 1 1 1 1 1 2 2 3 3 3 3 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 2 2 6 6 6 6 6 6 13 13 13 13 3 3 10 10 10 10 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 20 20 20 20 20 20 20 20 3 3 7 8 9 7 8 9 14 15 14 15 4 5 11 12 11 12 16 17 16 17 18 19 18 19 20 21 20 21 20 22 20 22 18 23 18 23 16 23 16 23 177.0958 -4.0644 122.2743 -120.5635 0.1946 -56.6749 60.4874 -178.7546 128.2935 -54.9348 -52.9411 123.8307 114.0875 -131.3899 32.8169 -170.7201 -77.8218 78.6411 178.569 -2.711 1.7834 -179.4965 -177.1857 0.4393 -0.4345 177.1905 -1.7795 178.9346 179.4878 0.2019 -0.9207 178.8297 -178.5593 1.1911 0.4295 -179.0052 179.7114 0.2767 0.9293 -179.6363 -178.8204 0.614 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 3.00e-01 1.00e-07 1.00e-07 2 2 Berny optimization. local minimum Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00077 0.00165 0.00218 0.00372 0.00666 0.01513 0.01766 0.01813 0.02207 0.02341 0.02469 0.02534 0.02653 0.02820 0.02897 0.02923 0.03058 0.03224 0.03482 0.04621 0.04785 0.05628 0.05935 0.09390 0.10504 0.11307 0.11536 0.11821 0.12132 0.12463 0.12582 0.12929 0.13830 0.14673 0.14750 0.17927 0.19364 0.19513 0.19735 0.20607 0.23884 0.28806 0.32835 0.33984 0.34439 0.34970 0.35466 0.35828 0.36638 0.36880 0.37045 0.37091 0.37248 0.42888 0.43274 0.47651 0.48491 0.48841 0.52023 0.52366 0.55031 0.55790 0.73726 Angle between quadratic step and forces= 76.85 degrees. 1 2 3 0.00134233 0.00000108 0.00000000 0.00000075 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 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 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 2.42823 2.83726 2.79401 2.88906 1.96934 1.83591 2.73959 2.06537 2.06700 2.06016 1.82125 1.82048 2.64362 2.64578 2.62873 2.05102 2.62641 2.05203 2.63218 2.04913 2.63421 2.04961 2.04985 1.96037 2.23494 2.08771 1.91219 1.84975 1.80064 1.90264 1.90198 1.90264 1.94929 1.87782 1.92468 1.90595 2.13512 2.17672 1.89568 2.08410 2.10252 2.09519 2.09023 2.10492 2.08782 2.09082 2.10077 2.09085 2.09638 2.08851 2.09824 2.09604 2.09094 2.09620 2.09717 2.09251 2.09346 3.06767 3.09471 3.09090 -0.07094 2.13409 -2.10423 0.00340 -0.98916 1.05570 -3.11986 2.23914 -0.95879 -0.92400 2.16125 1.99120 -2.29319 0.57276 -2.97963 -1.35825 1.37255 3.11662 -0.04732 0.03113 -3.13280 -3.09247 0.00767 -0.00758 3.09256 -0.03106 3.12300 3.13265 0.00352 -0.01607 3.12117 -3.11645 0.02079 0.00750 -3.12423 3.13656 0.00483 0.01622 -3.13525 -3.12101 0.01072 0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 -0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00003 0.00004 -0.00003 0.00010 0.00008 0.00000 -0.00040 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00012 0.00008 0.00004 -0.00001 -0.00034 0.00005 0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00004 -0.00004 0.00077 0.00004 -0.00002 0.00008 -0.00006 0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00013 -0.00031 0.00002 0.00003 0.00038 0.00039 0.00033 0.00037 0.00038 0.00032 0.00073 0.00070 0.00074 0.00071 0.00137 0.00129 -0.00309 -0.00086 -0.00291 -0.00068 -0.00005 -0.00007 -0.00003 -0.00005 0.00006 0.00010 0.00004 0.00007 0.00000 0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00005 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 0.00003 0.00004 -0.00003 0.00010 0.00008 0.00000 -0.00040 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 0.00003 0.00002 -0.00001 0.00000 -0.00002 0.00000 0.00000 0.00001 0.00000 0.00000 0.00001 -0.00012 0.00008 0.00004 -0.00001 -0.00034 0.00005 0.00003 0.00002 0.00001 -0.00002 -0.00001 0.00003 -0.00004 -0.00004 0.00077 0.00004 -0.00002 0.00008 -0.00006 0.00004 0.00000 -0.00004 0.00003 0.00001 -0.00004 0.00000 -0.00002 0.00002 0.00001 -0.00002 0.00002 -0.00001 0.00001 0.00001 0.00013 -0.00031 0.00002 0.00003 0.00038 0.00039 0.00033 0.00037 0.00038 0.00032 0.00073 0.00070 0.00074 0.00071 0.00137 0.00129 -0.00309 -0.00086 -0.00291 -0.00068 -0.00005 -0.00007 -0.00003 -0.00005 0.00006 0.00010 0.00004 0.00007 0.00000 0.00001 0.00002 0.00003 -0.00002 0.00000 -0.00005 -0.00004 0.00002 0.00000 0.00000 -0.00001 -0.00001 0.00001 -0.00002 0.00000 2.42827 2.83730 2.79398 2.88916 1.96942 1.83591 2.73919 2.06536 2.06700 2.06015 1.82124 1.82047 2.64365 2.64579 2.62872 2.05102 2.62639 2.05203 2.63217 2.04914 2.63422 2.04962 2.04986 1.96025 2.23502 2.08775 1.91218 1.84940 1.80069 1.90267 1.90200 1.90265 1.94926 1.87781 1.92471 1.90591 2.13508 2.17749 1.89573 2.08408 2.10260 2.09513 2.09027 2.10492 2.08778 2.09086 2.10078 2.09081 2.09638 2.08848 2.09826 2.09605 2.09091 2.09622 2.09716 2.09252 2.09347 3.06780 3.09440 3.09093 -0.07091 2.13447 -2.10384 0.00373 -0.98879 1.05608 -3.11953 2.23987 -0.95809 -0.92326 2.16196 1.99258 -2.29189 0.56968 -2.98049 -1.36116 1.37186 3.11656 -0.04738 0.03110 -3.13285 -3.09241 0.00776 -0.00755 3.09263 -0.03105 3.12301 3.13267 0.00355 -0.01609 3.12116 -3.11650 0.02075 0.00751 -3.12423 3.13656 0.00482 0.01621 -3.13524 -3.12103 0.01071 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.007161 0.001342 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.145291e-08 6-31+G(d,p) (6D, 7F) 0.10000e-02 0.10000e-05 F 23 23 23 1.00e+00 60 F IExCor= 4639 DFT=T Ex+Corr=wB97XD ExCW=0 ScaHFX= 1.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi=121 Grimme-D2 -0.0124808671 0.000000 1.284966 0.000000 2.303012 1.528825 0.000000 2.916219 2.073818 1.042130 0.000000 2.937608 1.989453 0.971521 1.639991 0.000000 1.501412 2.317504 3.688343 4.225208 4.193327 0.000000 2.125069 3.048183 4.319224 4.688691 4.972151 1.092946 0.000000 2.126192 3.038951 4.283535 4.985697 4.677829 1.093808 1.764523 0.000000 2.156948 2.398723 3.919712 4.373062 4.272343 1.090191 1.791330 1.780268 0.000000 4.005375 3.222044 2.489536 1.449729 2.988777 5.157402 5.404242 6.058887 5.222757 0.000000 4.357008 3.492364 3.109809 2.127232 3.530215 5.298478 5.497941 6.277936 5.195253 0.963764 0.000000 4.825830 4.101745 3.152227 2.149549 3.577732 6.045669 6.258516 6.919100 6.165828 0.963355 1.565126 0.000000 1.478527 2.485810 2.723764 3.322004 3.474613 2.575731 2.820584 2.848155 3.496410 4.367633 4.943550 4.990614 0.000000 2.484845 3.575488 3.828028 4.576894 4.394594 3.118503 3.379824 2.874180 4.130662 5.711692 6.319873 6.291028 1.398943 0.000000 2.499079 3.155954 2.907884 3.129558 3.803320 3.674382 3.664924 4.142322 4.514216 3.829389 4.507560 4.255418 1.400084 2.424587 0.000000 3.762166 4.798474 4.764728 5.421823 5.353136 4.437537 4.522325 4.180052 5.480881 6.445670 7.150200 6.870661 2.413312 1.391063 2.790723 0.000000 2.701295 3.762563 4.262111 5.122201 4.668254 2.942432 3.378675 2.342847 3.875531 6.354727 6.890987 7.013711 2.163555 1.085351 3.411962 2.146065 0.000000 3.770503 4.499657 4.077841 4.286857 4.896145 4.835483 4.725093 5.125430 5.768306 4.871330 5.623799 5.091133 2.413650 2.791154 1.389834 2.415420 3.876473 0.000000 2.719685 3.026342 2.693817 2.549563 3.652787 3.906485 3.847571 4.605515 4.560705 2.917943 3.552715 3.334463 2.162519 3.410322 1.085890 3.876280 4.313197 2.147260 0.000000 4.262474 5.173020 4.869112 5.304087 5.568593 5.147725 5.086817 5.143069 6.174520 6.093235 6.855206 6.357157 2.784590 2.412351 2.411987 1.392889 3.393128 1.393966 3.394613 0.000000 4.628937 5.683080 5.694569 6.418995 6.193124 5.128637 5.233609 4.669049 6.164326 7.495668 8.203083 7.918524 3.395052 2.145662 3.875072 1.084352 2.464181 3.399053 4.960620 2.153225 0.000000 4.642424 5.234211 4.657989 4.655676 5.488248 5.731465 5.538947 6.117916 6.613665 4.955865 5.715641 4.991973 3.396628 3.875589 2.146253 3.398273 4.960865 1.084609 2.468572 2.153173 4.295268 0.000000 5.347122 6.243217 5.853092 6.244961 6.526332 6.199177 6.086560 6.147068 7.239251 6.954569 7.745064 7.117817 3.869325 3.394050 3.393984 2.150063 4.285924 2.151612 4.288416 1.084736 2.479270 2.479478 0.000000 1.4449595 0.7471991 0.5513620 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. NBasis= 269 RedAO= T EigKep= 3.14D-06 NBF= 269 NBsUse= 269 1.00D-06 EigRej= -1.00D+00 NBFU= 269 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= 269 269 269 269 269 MxSgAt= 23 MxSgA2= 23. 1 Closed 1 1 1 -516.832313226304 -516.832313226 1 5.120905207088e+02 -2.396191349521e+03 7.644421456662e+02 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep R1 ints in memory in canonical form, NReq=1328896350. IVT= 239445 IEndB= 239445 NGot= 2952790016 MDV= 1633735032 LenX= 1633735032 LenY= 1633662230 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= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Using compressed storage, NAtomX= 23. Will process 24 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111 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= 2952789513 using IRadAn= 2. Generate precomputed XC quadrature information. Keep R1 ints in memory in canonical form, NReq=1328664502. 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= 36315 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.30D-14 1.39D-09 XBig12= 6.40D+01 3.91D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.30D-14 1.39D-09 XBig12= 6.56D+00 3.17D-01. 69 vectors produced by pass 2 Test12= 1.30D-14 1.39D-09 XBig12= 1.32D-01 6.39D-02. 69 vectors produced by pass 3 Test12= 1.30D-14 1.39D-09 XBig12= 1.37D-03 4.83D-03. 69 vectors produced by pass 4 Test12= 1.30D-14 1.39D-09 XBig12= 1.02D-05 3.14D-04. 69 vectors produced by pass 5 Test12= 1.30D-14 1.39D-09 XBig12= 5.18D-08 1.96D-05. 66 vectors produced by pass 6 Test12= 1.30D-14 1.39D-09 XBig12= 2.54D-10 1.39D-06. 19 vectors produced by pass 7 Test12= 1.30D-14 1.39D-09 XBig12= 2.10D-12 1.57D-07. 15 vectors produced by pass 8 Test12= 1.30D-14 1.39D-09 XBig12= 1.22D-13 5.26D-08. 15 vectors produced by pass 9 Test12= 1.30D-14 1.39D-09 XBig12= 9.31D-15 1.19D-08. 7 vectors produced by pass 10 Test12= 1.30D-14 1.39D-09 XBig12= 2.12D-16 2.43D-09. 5 vectors produced by pass 11 Test12= 1.30D-14 1.39D-09 XBig12= 2.21D-16 2.07D-09. 1 vectors produced by pass 12 Test12= 1.30D-14 1.39D-09 XBig12= 3.98D-16 2.46D-09. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 542 with 72 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 107.99 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 113.722 -6.039 131.683 -9.666 -5.314 78.554 125.559 -4.097 137.665 -13.242 -7.052 92.254 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3180.800S Mon Dec 9 16:43:38 2024 -10.44826 -10.44769 -10.44531 -10.43473 -10.43363 -10.43263 -1.41089 -1.33173 -1.18746 -1.09581 -1.00717 -0.98330 -0.97116 -0.89164 -0.86236 -0.83999 -0.83511 -0.82870 -0.77710 -0.74453 -0.71217 -0.70005 -0.68742 -0.66411 -0.65518 -0.64206 -0.63854 -0.62197 -0.62023 -0.59107 -0.58257 -0.56936 -0.55310 -0.54896 -0.46271 -0.46226 -0.12303 -0.09646 -0.07273 -0.06583 -0.05670 -0.03951 -0.02758 -0.01877 -0.00765 0.00051 0.00457 0.00782 0.02094 0.02216 0.02744 0.03329 0.04397 0.04816 0.05552 0.06560 0.06862 0.07440 0.07702 0.08110 0.09118 0.09544 0.10322 0.10905 0.11042 0.12036 0.12496 0.12715 0.13052 0.14076 0.14553 0.15253 0.15478 0.16035 0.17213 0.17405 0.18112 0.18303 0.18497 0.19437 0.19588 0.19930 0.20334 0.20667 0.21425 0.22601 0.22750 0.23240 0.23968 0.25289 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2.50882 2.52163 2.52839 2.54697 2.55955 2.56994 2.60359 2.62655 2.63605 2.65444 2.69063 2.70113 2.71693 2.72248 2.76989 2.79936 2.82883 2.83448 2.89067 2.90209 2.95011 3.01499 3.03482 3.06188 3.15875 3.23789 3.24561 3.25345 3.25970 3.33272 3.36041 3.40714 3.41235 3.42452 3.43835 3.50354 3.65543 3.87680 4.09138 4.23423 4.26363 4.27610 4.29131 4.33532 4.45660 4.47643 4.53227 4.58506 4.83379 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 C N O H H C H H H O H H C C C C H C H C H H H -0.016439 -0.138301 -0.421786 0.563201 0.453549 -0.625538 0.220957 0.203382 0.211985 -0.778249 0.422389 0.431027 0.258024 -0.099433 -0.083144 -0.148429 0.168907 -0.225329 0.152333 -0.112665 0.190509 0.183222 0.189829 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 6 10 13 14 15 16 18 20 C N O C O C C C C C C -0.016439 -0.138301 0.594964 0.010785 0.075167 0.258024 0.069474 0.069189 0.042080 -0.042107 0.077164 1.00000 9.82537536e-01 2.59472715e+00 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