Gaussian 16 GINC-NODE053 QSB14101 Anthracene radical + methane ES64L-G16RevC.01 8-Aug-2025 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 28 28 (5D, 7F) 6-311++G(d,p) UM062X 6-311++G(d,p) FOpt #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/6-311++G(d,p) scrf(CPCM,solvent=benzene) opt freq=noraman temperature=403.15 guess=read geom=checkpoint 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 0 180.16049999999996 AuxInfo=1/0/N:6,1,14,13,5,2,15,11,8,7,4,3,9,10;25/E:(1,3)(2,4)(5,7)(6,8)(11,13)(12,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3;/rA:28nC3C3C3C3C3C3C2C3C3C3C3HC3C3C3HHHHHHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s1;s2;s5;s6;s8;s13;s14;s15;;s24;s25;s25;s25;/rC:-4.9588,-.7149,-.0183;-3.6009,-.7708,.0658;-2.8276,.4325,.0411;-3.4972,1.704,-.0744;-4.9255,1.7072,-.1591;-5.6293,.5412,-.1319;-1.4522,.4732,.121;-2.7411,2.8792,-.101;-1.3459,2.8614,-.0186;-.6579,1.5996,.0977;.7701,1.5815,.1808;1.27,.6238,.268;1.4733,2.7472,.1504;.7988,4.0009,.0357;-.5598,4.0566,-.0456;-5.5427,-1.6272,.0005;-3.0802,-1.7176,.152;-5.4359,2.6605,-.2456;-6.7106,.5589,-.1969;-3.2518,3.8329,-.1884;2.5548,2.7311,.2134;1.3813,4.9143,.0138;-1.071,5.0094,-.1325;.0862,-1.9302,.841;.5432,-2.3105,-.0728;1.6272,-2.2195,-.0046;.2759,-3.3586,-.2052;.18,-1.732,-.9222; g16 Output=anth_rad_CH4_d_r.log nprocshared=20 mem=80GB oldchk=anth_rad_CH4_d chk=anth_rad_CH4_d_r #p nosymm gfprint gfinput scf(maxcyc=200,xqc) m062x/6-311++G(d,p) scrf 1/18=20,19=15,26=3,29=2,38=1,112=403150/1,3 2/9=110,12=2,15=1,40=1/2 3/5=4,6=6,7=1111,11=2,14=-4,24=110,25=1,30=1,70=2101,71=1,72=12,74=-55,116=-2/1,2,3 4/5=1/1 5/5=2,7=200,8=3,13=1,38=6,53=12/2,8 6/7=2,8=2,9=2,10=2,28=1/1 7/30=1/1,2,3,16 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=4,6=6,7=1111,11=2,14=-2,25=1,30=1,70=2105,71=1,72=12,74=-55/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=200,8=3,13=1,38=5,53=12/2,8 7/30=1/1,2,3,16 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 Anthracene radical + methane Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 12 12 12 12 12 1 12 12 12 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/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 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 24 25 25 25 2 6 16 3 17 4 7 5 8 6 18 19 10 24 9 20 10 15 11 12 13 14 21 15 22 23 25 26 27 28 1.3617 1.4284 1.0833 1.4305 1.0839 1.4417 1.3784 1.4308 1.3977 1.3622 1.0848 1.0835 1.3785 2.9431 1.3977 1.0854 1.4419 1.4308 1.4305 1.0838 1.3617 1.4283 1.0834 1.3621 1.0835 1.0847 1.0901 1.09 1.0897 1.09 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 24 24 24 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 25 25 25 25 25 25 6 16 16 3 17 17 4 7 7 5 8 8 6 18 18 5 19 19 10 24 24 9 20 20 10 15 15 9 11 11 12 13 13 14 21 21 15 22 22 14 23 23 26 27 28 27 28 28 120.6042 120.124 119.2718 120.2287 121.3174 118.4539 119.4853 124.2809 116.2338 118.0549 119.4591 122.486 120.8416 118.444 120.7143 120.7852 119.1826 120.0321 126.7385 120.7732 111.7306 121.8861 119.0631 119.0509 119.4829 122.4591 118.0579 116.1994 124.3216 119.4791 118.4461 120.2231 121.3307 120.6188 120.1031 119.2781 120.7752 119.1871 120.0377 120.8458 118.441 120.7132 109.5928 109.5453 109.1693 109.3845 109.622 109.5135 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A49 A50 7 7 24 24 25 25 12 12 -1 -2 144.2763 estimate D2E/DX2|estimate D2E/DX2 247.6073 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 6 6 16 16 2 2 16 16 1 1 17 17 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 18 18 3 3 24 24 3 3 3 10 10 10 4 4 20 20 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 21 21 13 13 22 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 25 25 25 25 25 25 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 3 17 3 17 5 19 5 19 4 7 4 7 5 8 5 8 10 24 10 24 6 18 6 18 9 20 9 20 1 19 1 19 9 11 9 11 26 27 28 26 27 28 10 15 10 15 7 11 7 11 14 23 14 23 12 13 12 13 14 21 14 21 15 22 15 22 9 23 9 23 -0.0009 -179.9796 179.9967 0.018 0.0285 -179.9805 -179.9691 0.0219 -0.0495 179.9801 179.9298 -0.0405 0.0719 -179.8837 -179.9554 0.089 179.7731 -11.0517 -0.1981 168.9771 -0.0457 179.9614 179.9084 -0.0845 0.0081 179.9825 -179.9454 0.029 -0.0039 -179.9949 179.9888 -0.0021 0.1903 -179.8267 -169.8063 10.1768 179.9314 0.2491 86.5485 8.2314 -171.4509 -85.1515 -0.0162 179.9479 -179.9906 -0.0265 -0.0733 179.9428 179.961 -0.0229 -179.94 0.0621 0.0246 -179.9732 0.0045 -179.9761 179.9871 0.0064 0.0092 -179.9988 -179.9709 0.0212 -0.0078 179.9926 -179.9999 0.0004 -0.0096 179.9882 179.99 -0.0122 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 0.10000e-02 0.10000e-05 F 28 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 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= 421 RedAO= T EigKep= 1.00D-06 NBF= 421 NBsUse= 414 1.00D-06 EigRej= 7.88D-07 NBFU= 414 Berny optimization. local minimum Step number 4 out of a maximum of 160 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00054 0.00286 0.00684 0.01250 0.01675 0.01727 0.01782 0.01807 0.01829 0.01870 0.01912 0.01973 0.01976 0.02020 0.02029 0.02087 0.02124 0.02150 0.02150 0.02155 0.02157 0.02241 0.02246 0.02369 0.02373 0.08220 0.09319 0.15160 0.15996 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16091 0.16222 0.16377 0.21995 0.22000 0.22549 0.22573 0.23462 0.24362 0.24479 0.24703 0.25084 0.34563 0.34824 0.34840 0.34863 0.35193 0.35350 0.35426 0.35429 0.35531 0.35578 0.35578 0.35591 0.35593 0.35616 0.37485 0.38864 0.38994 0.40061 0.40379 0.40998 0.41027 0.43292 0.45472 0.48287 0.48980 0.50377 0.50394 0.51785 0.51825 -1.79531113e-06 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 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 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 2.57312 2.69916 2.04724 2.70337 2.04833 2.72438 2.60504 2.70386 2.64104 2.57415 2.04991 2.04746 2.60521 5.55922 2.64120 2.05112 2.72446 2.70383 2.70361 2.04841 2.57330 2.69911 2.04726 2.57406 2.04748 2.04985 2.06051 2.05947 2.05909 2.06021 2.10489 2.09666 2.08163 2.09853 2.11762 2.06703 2.08532 2.16877 2.02910 2.06040 2.08502 2.13777 2.10919 2.06722 2.10678 2.10804 2.08010 2.09505 2.21101 2.10577 1.95226 2.12723 2.07788 2.07808 2.08528 2.13750 2.06040 2.02873 2.16906 2.08539 2.06726 2.09825 2.11768 2.10509 2.09642 2.08168 2.10801 2.07998 2.09520 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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 0.00002 -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 -0.00001 0.00001 0.00000 -0.00016 0.00029 -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 0.00001 0.00009 0.00001 0.00009 0.00000 0.00000 0.00001 0.00001 0.00001 -0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00009 -0.00008 -0.00004 0.00035 0.00031 0.00009 0.00048 0.00045 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00000 -0.00000 2.57312 2.69916 2.04724 2.70337 2.04833 2.72438 2.60504 2.70386 2.64103 2.57415 2.04991 2.04746 2.60521 5.55923 2.64120 2.05112 2.72447 2.70383 2.70361 2.04840 2.57330 2.69911 2.04726 2.57406 2.04748 2.04985 2.06051 2.05947 2.05909 2.06022 2.10489 2.09666 2.08163 2.09854 2.11762 2.06703 2.08531 2.16877 2.02910 2.06040 2.08502 2.13777 2.10919 2.06722 2.10678 2.10804 2.08010 2.09505 2.21101 2.10580 1.95225 2.12723 2.07788 2.07808 2.08528 2.13750 2.06041 2.02873 2.16907 2.08538 2.06727 2.09825 2.11767 2.10509 2.09642 2.08167 2.10801 2.07998 2.09520 2.10923 2.06701 2.10695 1.91196 1.91239 1.90514 1.90951 1.91217 1.91264 2.54457 4.34399 0.00008 -3.14142 -3.14156 0.00012 0.00042 -3.14147 -3.14113 0.00017 -0.00072 3.14137 3.14078 -0.00031 0.00087 -3.14007 -3.14118 0.00106 3.13771 -0.19888 -0.00339 2.94320 -0.00040 3.14153 3.14053 -0.00073 0.00069 3.14112 -3.14022 0.00021 -0.00024 -3.14154 3.14101 -0.00029 0.00364 -3.13726 -2.95737 0.18491 3.11561 -0.01712 1.50048 0.11525 -3.01749 -1.49989 -0.00044 3.14043 -3.14087 0.00000 -0.00155 3.13939 3.14074 -0.00151 -3.14008 0.00122 0.00080 -3.14109 0.00050 -3.14112 -3.14038 0.00118 -0.00010 -3.14155 3.14146 0.00001 -0.00064 3.14144 3.14081 -0.00030 0.00027 -3.14102 3.14137 0.00008 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000018 0.001296 0.000188 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.779339e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 24 25 25 25 2 6 16 3 17 4 7 5 8 6 18 19 10 24 9 20 10 15 11 12 13 14 21 15 22 23 25 26 27 28 1.3616 1.4283 1.0834 1.4306 1.0839 1.4417 1.3785 1.4308 1.3976 1.3622 1.0848 1.0835 1.3786 2.9418 1.3977 1.0854 1.4417 1.4308 1.4307 1.084 1.3617 1.4283 1.0834 1.3621 1.0835 1.0847 1.0904 1.0898 1.0896 1.0902 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-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 = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 24 24 24 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 25 25 25 25 25 25 6 16 16 3 17 17 4 7 7 5 8 8 6 18 18 5 19 19 10 24 24 9 20 20 10 15 15 9 11 11 12 13 13 14 21 21 15 22 22 14 23 23 26 27 28 27 28 28 120.6014 120.13 119.2686 120.2371 121.3308 118.4321 119.4798 124.2615 116.2587 118.0522 119.4627 122.4851 120.8478 118.4427 120.7094 120.7817 119.1809 120.0374 126.6815 120.6519 111.8564 121.8812 119.0537 119.0652 119.4777 122.4698 118.0525 116.2379 124.2781 119.484 118.4455 120.2206 121.3339 120.613 120.1158 119.2712 120.78 119.174 120.0459 120.8498 118.4308 120.7194 109.5474 109.5721 109.1564 109.407 109.5586 109.5859 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0001|-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 A49 7 24 25 12 -1 145.8021 -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 6 6 16 16 2 2 16 16 1 1 17 17 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 18 18 3 3 24 24 3 3 3 10 10 10 4 4 20 20 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 21 21 13 13 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 25 25 25 25 25 25 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 3 17 3 17 5 19 5 19 4 7 4 7 5 8 5 8 10 24 10 24 6 18 6 18 9 20 9 20 1 19 1 19 9 11 9 11 26 27 28 26 27 28 10 15 10 15 7 11 7 11 14 23 14 23 12 13 12 13 14 21 14 21 15 22 15 22 9 23 9 0.0045 -179.9902 -179.9983 0.007 0.0237 -179.9932 -179.9736 0.0096 -0.0413 179.9873 179.9536 -0.0178 0.0499 -179.9127 -179.9764 0.0609 179.7773 -11.4002 -0.195 168.6276 -0.0229 179.9963 179.9386 -0.0422 0.0391 179.9731 -179.9218 0.0122 -0.0137 -179.9967 179.9666 -0.0164 0.2092 -179.752 -169.4397 10.599 178.5136 -1.0012 85.9529 6.598 -172.9168 -85.9627 -0.0243 179.9337 -179.9583 -0.0002 -0.0896 179.8736 179.9505 -0.0863 -179.9127 0.0703 0.0459 -179.9711 0.0287 -179.9727 -179.9313 0.0672 -0.0057 -179.9974 179.9928 0.0011 -0.0365 179.9908 179.9553 -0.0175 0.015 -179.9676 179.9875 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 C-PCM UFF Total charges None On-the-fly selection Benzene 2.270600 2.253301 0.000000 1.361656 0.000000 2.421128 1.430528 0.000000 2.826769 2.480980 1.441732 0.000000 2.426429 2.818821 2.462953 1.430798 0.000000 1.428416 2.423821 2.809081 2.429193 1.362153 0.000000 3.705057 2.483467 1.378385 2.394872 3.696667 4.185304 0.000000 4.224053 3.753597 2.452355 1.397657 2.479667 3.715995 2.738467 0.000000 5.083634 4.276125 2.845864 2.443567 3.763760 4.872740 2.394634 1.397747 0.000000 4.885532 3.779054 2.464406 2.846496 4.276726 5.087998 1.378488 2.452854 1.441874 0.000000 6.175179 4.965040 3.779308 4.276692 5.707114 6.490874 2.483975 3.753881 2.480978 1.430473 0.000000 6.377445 5.070620 4.108359 4.900068 6.304014 6.911336 2.730282 4.616447 3.454250 2.167463 1.083817 0.000000 7.306620 6.175027 4.885497 5.083826 6.490207 7.442639 3.705438 4.223969 2.826582 2.421091 1.361749 2.136323 0.000000 7.442594 6.490592 5.087739 4.872777 6.169869 7.301913 4.185570 3.715892 2.429226 2.809289 2.423991 3.417760 1.428318 0.000000 6.489952 5.706540 4.276094 3.763523 4.959076 6.169693 3.696580 2.479414 1.430783 2.463102 2.818861 3.902623 2.426218 1.362147 0.000000 1.083349 2.123306 3.408181 3.909854 3.394823 2.174235 4.599885 5.307282 6.145065 5.855228 7.083745 7.179941 8.269386 8.478945 7.558955 0.000000 2.136188 1.083920 2.167681 3.454364 3.902686 3.417666 2.729681 4.616192 4.899421 4.107871 5.070440 4.941653 6.377220 6.911005 6.303403 2.468783 0.000000 3.416520 3.903577 3.442254 2.168497 1.084756 2.131091 4.559427 2.707517 4.101217 4.906378 6.313461 7.027123 6.921089 6.383356 5.075975 4.296108 4.987439 0.000000 2.173374 3.392319 3.892360 3.413555 2.122893 1.083477 5.268780 4.598958 5.840738 6.148662 7.559729 7.994437 8.478608 8.264006 7.077439 2.486421 4.299309 2.458471 0.000000 4.860622 4.623939 3.434476 2.146017 2.705731 4.060891 3.823867 1.085400 2.145966 3.434806 4.623929 5.563569 4.860091 4.060275 2.705072 5.924303 5.563576 2.479536 4.762669 0.000000 8.269356 7.083588 5.855220 6.145270 7.559215 8.478982 4.600233 5.307214 3.909686 3.408029 2.123181 2.468705 1.083363 2.174228 3.394716 9.198348 7.179688 8.004103 9.525473 5.923786 0.000000 8.478529 7.559420 6.148356 5.840680 7.077525 8.263948 5.269046 4.598783 3.413609 3.892566 3.392483 4.299418 2.173334 1.083476 2.122945 9.525404 7.994101 7.184760 9.192028 4.761913 2.486508 0.000000 6.920627 6.312667 4.905469 4.100614 5.075649 6.382929 4.559167 2.706978 2.168440 3.442371 3.903604 4.987363 3.416319 2.131064 1.084743 8.003627 7.026342 4.958018 7.184438 2.478485 4.296046 2.458530 0.000000 5.259985 3.942068 3.835716 5.185280 6.272848 6.302501 2.943067 5.657858 5.074412 3.683207 3.638066 2.872750 4.927376 6.027855 6.086497 5.699389 3.247510 7.262838 7.312356 6.739137 5.311862 7.014867 7.102440 0.000000 5.728957 4.423056 4.347375 5.695786 6.786506 6.799676 3.430501 6.141700 5.506422 4.094016 3.906841 3.042134 5.147351 6.317580 6.462010 6.124593 3.678514 7.777550 7.801766 7.222007 5.435689 7.273747 7.495997 1.090123 0.000000 6.755719 5.425577 5.184685 6.454397 7.640780 7.764973 4.092580 6.714759 5.886875 4.451722 3.900817 2.878570 4.971454 6.275485 6.646346 7.194370 4.736746 8.588353 8.790729 7.776272 5.041488 7.138003 7.717066 1.781385 1.089984 0.000000 5.867360 4.668990 4.905586 6.315363 7.260794 7.077079 4.216079 6.929847 6.430666 5.054453 4.979687 4.131757 6.232210 7.382013 7.463824 6.074215 3.752886 8.297903 8.009912 8.010157 6.515612 8.349234 8.475956 1.780615 1.089679 1.778735 0.000000 5.315900 4.024321 3.828699 5.103644 6.202979 6.288077 2.935172 5.519985 4.923869 3.583576 3.541738 2.855592 4.783949 5.845279 5.901149 5.797572 3.432689 7.161695 7.297629 6.579058 5.181587 6.818510 6.901784 1.776773 1.090040 1.781637 1.780198 0.000000 0.9024301 0.4485247 0.3006560 -10.55475 -10.55449 -10.55358 -10.55352 -10.55294 -10.55235 -10.55228 -10.55158 -10.55149 -10.51504 -1.00449 -0.96698 -0.91510 -0.89322 -0.86011 -0.84662 -0.80606 -0.78574 -0.74167 -0.71257 -0.68419 -0.68125 -0.62540 -0.60998 -0.57995 -0.54815 -0.54207 -0.52429 -0.51361 -0.50190 -0.49020 -0.48628 -0.47419 -0.45696 -0.45575 -0.45487 -0.44916 -0.44272 -0.42425 -0.41411 -0.40681 -0.38090 -0.37266 -0.32411 -0.31020 -0.30090 -0.25563 -0.05090 -0.00374 -0.00248 0.00466 0.00507 0.01868 0.01913 0.01938 0.02657 0.03338 0.03702 0.04067 0.04586 0.05704 0.06097 0.06758 0.06910 0.07203 0.07384 0.08164 0.08501 0.08767 0.08911 0.09896 0.10275 0.11597 0.11988 0.12038 0.12604 0.12753 0.13055 0.13128 0.13508 0.13703 0.13927 0.13989 0.14080 0.14308 0.14426 0.14581 0.15352 0.16043 0.17300 0.17490 0.17706 0.18092 0.18202 0.18784 0.18906 0.19373 0.19496 0.19944 0.20099 0.20448 0.20894 0.21044 0.21930 0.22200 0.22896 0.23713 0.24025 0.24293 0.25008 0.25495 0.25967 0.26375 0.26969 0.27239 0.27528 0.28039 0.28438 0.28978 0.29398 0.29703 0.30015 0.30616 0.30953 0.31419 0.31773 0.32273 0.32502 0.32791 0.33313 0.34518 0.34922 0.35665 0.36327 0.36520 0.37529 0.38780 0.39892 0.40687 0.41756 0.42007 0.43946 0.45868 0.46052 0.50247 0.51179 0.52693 0.54407 0.54813 0.55002 0.55339 0.56512 0.57015 0.58039 0.58710 0.59072 0.59423 0.59598 0.59828 0.60622 0.61011 0.61925 0.62186 0.63405 0.63495 0.63881 0.64526 0.65763 0.66273 0.67854 0.68350 0.68930 0.69287 0.70152 0.70558 0.71209 0.71971 0.72640 0.74578 0.74979 0.75510 0.76184 0.76832 0.77669 0.78044 0.78725 0.79579 0.79875 0.82252 0.84270 0.84658 0.85483 0.85730 0.87627 0.88600 0.89662 0.90273 0.90947 0.91758 0.92298 0.92642 0.93525 0.94201 0.94500 0.95902 0.96910 0.98390 0.99253 0.99377 0.99558 0.99739 1.00219 1.02869 1.03190 1.03957 1.04841 1.05861 1.07304 1.08014 1.10346 1.10746 1.11756 1.12373 1.14599 1.14689 1.17509 1.17685 1.19478 1.19874 1.20671 1.20949 1.24392 1.26483 1.35459 1.36730 1.39067 1.41515 1.49351 1.50254 1.50578 1.51212 1.52151 1.52611 1.53297 1.54209 1.54531 1.55529 1.56579 1.56724 1.58733 1.60002 1.60282 1.60459 1.60761 1.60911 1.63280 1.64576 1.65736 1.66636 1.67679 1.68434 1.70416 1.70950 1.71558 1.74912 1.76077 1.76780 1.77154 1.77577 1.82740 1.83117 1.84780 1.85044 1.86326 1.88880 1.90446 1.90999 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2.96790 2.99148 3.00242 3.00454 3.05276 3.11063 3.13886 3.15535 3.15959 3.25120 3.25793 3.30367 3.33678 3.37513 3.37720 3.44542 3.46892 3.51323 3.52678 3.54335 3.59486 3.60918 3.61891 3.64987 3.67891 3.74411 3.80913 3.84409 3.85026 3.86366 4.00098 4.07679 4.08431 4.08800 4.11647 4.21990 4.23550 4.27965 4.50954 4.81814 4.83884 4.84129 23.54172 23.80312 23.91116 23.94359 23.99255 24.00759 24.06688 24.09888 24.13005 24.18029 24.22019 24.23229 24.23639 24.28044 24.28149 -0.3763 0.6758 -0.0862 0.7782 -74.1809 -76.3296 -97.3145 0.2463 1.2733 -1.0519 8.4274 6.2788 -14.7062 0.2463 1.2733 -1.0519 404.7057 -283.6199 -0.3407 140.4300 -95.3991 -4.9704 180.7499 -128.0320 -4.2369 4.3882 -4066.3273 -2552.6745 -129.6043 321.0568 3.1420 308.4712 -20.3765 -43.4782 -1.5925 -1114.0850 -911.2886 -561.8440 -15.5553 -0.6418 129.0507 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 0 180.16049999999996 AuxInfo=1/0/N:6,1,14,13,5,2,15,11,8,7,4,3,9,10;25/E:(1,3)(2,4)(5,7)(6,8)(11,13)(12,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3;/rA:28nC3C3C3C3C3C3C2C3C3C3C3HC3C3C3HHHHHHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s1;s2;s5;s6;s8;s13;s14;s15;;s24;s25;s25;s25;/rC:-4.9462,-.7203,-.0222;-3.5881,-.772,.0616;-2.8185,.4337,.0387;-3.4921,1.7033,-.0747;-4.9204,1.702,-.1594;-5.6206,.5339,-.1339;-1.443,.478,.1184;-2.7398,2.8809,-.0989;-1.3446,2.8673,-.0168;-.6528,1.6075,.0967;.7755,1.5933,.178;1.2784,.6367,.2618;1.4753,2.7611,.1496;.7968,4.0131,.0386;-.562,4.0648,-.0418;-5.5273,-1.6344,-.0047;-3.0642,-1.7171,.1466;-5.4337,2.6538,-.2449;-6.702,.5482,-.1991;-3.2537,3.833,-.1849;2.5568,2.7484,.2112;1.3767,4.9281,.0182;-1.0762,5.0162,-.1266;.0951,-1.9208,.8492;.52,-2.3258,-.0696;1.6072,-2.2615,-.0279;.2231,-3.3683,-.1806;.1526,-1.7488,-.9185; 0.000000 1.361638 0.000000 2.421243 1.430560 0.000000 2.826822 2.480893 1.441679 0.000000 2.426337 2.818614 2.462891 1.430819 0.000000 1.428334 2.423700 2.809159 2.429310 1.362180 0.000000 3.705139 2.483401 1.378529 2.395273 3.696977 4.185555 0.000000 4.224029 3.753496 2.452285 1.397577 2.479606 3.716005 2.739052 0.000000 5.083539 4.275978 2.845688 2.443365 3.763594 4.872655 2.395116 1.397663 0.000000 4.885279 3.778793 2.464038 2.846078 4.276328 5.087702 1.378619 2.452586 1.441724 0.000000 6.175000 4.964813 3.779030 4.276492 5.706931 6.490732 2.483783 3.753888 2.481096 1.430688 0.000000 6.377131 5.070269 4.108015 4.899852 6.303777 6.911092 2.729808 4.616502 3.454456 2.167773 1.083970 0.000000 7.306506 6.174838 4.885269 5.083707 6.490136 7.442597 3.705385 4.224064 2.826764 2.421233 1.361730 2.136468 0.000000 7.442475 6.490373 5.087481 4.872630 6.169807 7.301882 4.185655 3.715931 2.429283 2.809195 2.423896 3.417850 1.428308 0.000000 6.489927 5.706410 4.275932 3.763447 4.959087 6.169745 3.696903 2.479486 1.430806 2.462923 2.818814 3.902728 2.426255 1.362134 0.000000 1.083355 2.123358 3.408314 3.909913 3.394738 2.174132 4.599907 5.307264 6.144986 5.855014 7.083578 7.179616 8.269274 8.478831 7.558937 0.000000 2.136320 1.083931 2.167480 3.454148 3.902488 3.417646 2.729065 4.615924 4.899043 4.107369 5.069852 4.940884 6.376658 6.910450 6.302987 2.469089 0.000000 3.416409 3.903377 3.442195 2.168507 1.084764 2.131071 4.559819 2.707454 4.101065 4.906001 6.313339 7.026974 6.921097 6.383376 5.076046 4.295987 4.987248 0.000000 2.173276 3.392196 3.892432 3.413678 2.122969 1.083471 5.269026 4.598977 5.840659 6.148363 7.559593 7.994189 8.478584 8.264008 7.077524 2.486257 4.299326 2.458506 0.000000 4.860408 4.623701 3.434337 2.145847 2.705487 4.060690 3.824457 1.085405 2.146048 3.434657 4.624115 5.563794 4.860446 4.060639 2.705461 5.924080 5.563228 2.479255 4.762465 0.000000 8.269297 7.083476 5.855055 6.145176 7.559161 8.478970 4.600184 5.307304 3.909862 3.408276 2.123296 2.469023 1.083361 2.174142 3.394685 9.198299 7.179210 8.004110 9.525473 5.924118 0.000000 8.478481 7.559240 6.148145 5.840630 7.077594 8.264029 5.269135 4.598925 3.413712 3.892475 3.392319 4.299417 2.173185 1.083480 2.123024 9.525354 7.993556 7.184943 9.192162 4.762439 2.486169 0.000000 6.920584 6.312509 4.905291 4.100516 5.075659 6.382975 4.559521 2.706975 2.168340 3.442119 3.903548 4.987459 3.416372 2.131109 1.084734 8.003591 7.025932 4.958090 7.184527 2.478837 4.296018 2.458751 0.000000 5.254992 3.937765 3.832706 5.182231 6.268755 6.297663 2.941813 5.656083 5.074317 3.684363 3.641781 2.878597 4.931033 6.029992 6.087178 5.694052 3.242901 7.258923 7.307178 6.737215 5.316845 7.017172 7.102525 0.000000 5.697348 4.394164 4.332751 5.686047 6.769796 6.774149 3.427897 6.143032 5.517985 4.107827 3.935234 3.075966 5.180499 6.345871 6.481678 6.087096 3.642038 7.763701 7.773964 7.223963 5.474936 7.304857 7.513727 1.090374 0.000000 6.732147 5.405329 5.182183 6.459410 7.637781 7.750179 4.102404 6.733824 5.917526 4.482386 3.948818 2.931106 5.027448 6.327007 6.687858 7.162016 4.706260 8.589608 8.773002 7.797126 5.104661 7.193397 7.757195 1.780963 1.089826 0.000000 5.810198 4.617873 4.873872 6.287674 7.222468 7.026891 4.202315 6.916443 6.431726 5.059905 5.005120 4.165285 6.264737 7.406895 7.475773 6.008674 3.693240 8.262538 7.955863 7.996677 6.558489 8.378581 8.484712 1.781066 1.089622 1.778807 0.000000 5.278123 3.988426 3.808781 5.090423 6.182175 6.257406 2.929081 5.520046 4.935839 3.597744 3.572057 2.889812 4.819683 5.876210 5.922596 5.754065 3.388713 7.144467 7.264897 6.580055 5.223103 6.852471 6.921072 1.776979 1.090217 1.780957 1.781090 0.000000 0.9009801 0.4489354 0.3006528 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 436 436 436 436 436 MxSgAt= 28 MxSgA2= 28. 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= 421 RedAO= T EigKep= 2.93D-06 NBF= 421 NBsUse= 413 1.00D-06 EigRej= 9.99D-07 NBFU= 413 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 436 436 436 436 436 MxSgAt= 28 MxSgA2= 28. 1 0.7761 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 C C C C C C C C C C C H C C C H H H H H H H H H C H H H 13 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 1 1 13 1 1 1 -0.00434 0.03118 0.01077 0.04189 0.00375 0.00386 0.43735 -0.01325 0.04199 0.01054 0.02977 -0.00083 -0.00454 0.00377 0.00372 0.00059 -0.00081 0.00163 -0.00033 0.00155 0.00059 -0.00034 0.00164 0.00125 0.01456 0.00045 0.00058 0.00109 -4.87368 35.05549 12.10982 47.09135 4.21866 4.33513 491.66918 -14.89354 47.20310 11.84778 33.46221 -3.69767 -5.10186 4.24318 4.17940 2.62885 -3.60202 7.30724 -1.46982 6.91853 2.64818 -1.50289 7.32003 5.59274 16.36963 2.03170 2.57420 4.89135 -1.73905 12.50867 4.32109 16.80337 1.50532 1.54688 175.43979 -5.31439 16.84324 4.22758 11.94015 -1.31942 -1.82047 1.51407 1.49131 0.93804 -1.28529 2.60741 -0.52447 2.46871 0.94494 -0.53627 2.61197 1.99563 5.84109 0.72496 0.91854 1.74536 -1.62568 11.69325 4.03940 15.70799 1.40719 1.44604 164.00318 -4.96795 15.74526 3.95199 11.16179 -1.23341 -1.70180 1.41537 1.39410 0.87689 -1.20150 2.43743 -0.49028 2.30777 0.88334 -0.50131 2.44170 1.86554 5.46032 0.67770 0.85866 1.63158 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 0.022198 0.006428 0.105236 -0.012753 0.023382 -0.005202 -0.246432 0.040099 -0.031068 0.009963 0.010092 0.013795 0.017994 -0.010081 0.007303 0.003355 0.002761 0.002124 0.003187 0.002384 -0.000455 -0.000646 -0.000711 -0.002643 0.000050 0.003501 -0.001591 -0.002109 0.013235 -0.016692 -0.006510 0.020730 0.005078 -0.012298 0.583962 0.047235 0.039115 0.089255 -0.021070 -0.005253 0.017282 -0.007432 0.021244 -0.001709 0.006064 -0.000430 -0.002313 -0.000189 0.002096 0.001529 0.002412 0.006488 0.007856 0.000124 0.004934 0.003864 -0.035434 0.010264 -0.098727 -0.007977 -0.028459 0.017501 -0.337530 -0.087333 -0.008047 -0.099218 0.010978 -0.008542 -0.035276 0.017513 -0.028546 -0.001647 -0.008825 -0.001693 -0.000873 -0.002196 -0.001641 -0.000884 -0.001701 -0.003845 -0.007906 -0.003625 -0.003343 -0.001755 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 0.002279 0.020398 -0.019199 -0.045114 -0.003567 -0.000097 -0.624496 -0.004943 -0.032979 0.044124 0.018747 0.002636 0.004940 0.003192 0.007133 -0.000278 0.009657 -0.001148 -0.000017 0.001952 0.002204 0.002521 0.000742 -0.011761 -0.018553 -0.003808 -0.002277 -0.010800 0.003378 -0.001483 0.014343 0.002522 0.003414 -0.001343 0.041841 0.007790 0.000696 0.003478 -0.001129 0.001118 0.002740 -0.001806 0.001611 0.000315 0.000126 0.000300 0.000243 0.000160 -0.000062 -0.000141 0.000009 0.001422 -0.002805 -0.000158 -0.000245 -0.004361 -0.002706 0.002727 -0.007148 -0.004478 -0.002237 0.001779 -0.089562 -0.008478 -0.004871 -0.010268 0.002921 -0.000015 -0.002899 0.001725 -0.002677 -0.000016 -0.000292 -0.000140 0.000083 -0.000026 -0.000099 -0.000001 -0.000208 -0.003681 0.002265 0.000342 0.000937 0.004868 -0.0603 0.0578 0.9965 -0.2142 0.9743 -0.0695 0.9749 0.2176 0.0464 -0.0358 0.0129 0.0229 -4.803 1.735 3.069 -1.714 0.619 1.095 -1.602 0.579 1.024 1 C 13 -0.5018 0.8614 -0.0791 -0.0499 0.0625 0.9968 0.8636 0.5041 0.0116 -0.0288 0.0105 0.0183 -3.868 1.41 2.458 -1.38 0.503 0.877 -1.29 0.47 0.82 2 C 13 -0.0637 0.063 0.996 0.1711 0.9839 -0.0513 0.9832 -0.1671 0.0734 -0.1001 -0.0095 0.1096 -13.432 -1.271 14.703 -4.793 -0.454 5.247 -4.48 -0.424 4.905 3 C 13 0.8205 0.5715 0.0136 -0.0592 0.0614 0.9964 -0.5686 0.8183 -0.0842 -0.0441 -0.0084 0.0525 -5.923 -1.128 7.051 -2.113 -0.402 2.516 -1.976 -0.376 2.352 4 C 13 -0.0611 0.0594 0.9964 0.1933 0.98 -0.0465 0.9792 -0.1898 0.0714 -0.0288 0.0045 0.0243 -3.865 0.601 3.264 -1.379 0.215 1.165 -1.289 0.201 1.089 5 C 13 0.0024 0.9982 -0.0593 0.9983 0.0011 0.0588 -0.0587 0.0593 0.9965 -0.0124 -0.0053 0.0177 -1.665 -0.709 2.373 -0.594 -0.253 0.847 -0.555 -0.236 0.792 6 C 13 0.8804 0.4736 0.0229 -0.057 0.0578 0.9967 -0.4707 0.8788 -0.0779 -0.5813 -0.3451 0.9264 -78.003 -46.311 124.313 -27.833 -16.525 44.358 -26.019 -15.448 41.467 7 C 13 -0.0581 0.0602 0.9965 0.8804 0.4737 0.0227 -0.4706 0.8786 -0.0806 -0.0883 0.0376 0.0507 -11.849 5.051 6.798 -4.228 1.802 2.426 -3.952 1.685 2.268 8 C 13 0.9286 0.3696 0.0319 -0.0587 0.0614 0.9964 -0.3663 0.9272 -0.0787 -0.0442 -0.0084 0.0526 -5.927 -1.126 7.053 -2.115 -0.402 2.517 -1.977 -0.375 2.353 9 C 13 -0.0586 0.0676 0.996 0.9125 -0.4009 0.0809 0.4048 0.9136 -0.0382 -0.1001 -0.0091 0.1092 -13.435 -1.223 14.658 -4.794 -0.436 5.23 -4.481 -0.408 4.889 10 C 13 -0.4232 0.9029 -0.0758 -0.0578 0.0566 0.9967 0.9042 0.4262 0.0282 -0.0301 0.0112 0.0189 -4.04 1.504 2.535 -1.441 0.537 0.905 -1.347 0.502 0.846 11 C 13 -0.0554 0.048 0.9973 -0.1313 0.9898 -0.0549 0.9898 0.134 0.0485 -0.0086 -0.0056 0.0142 -4.591 -2.989 7.58 -1.638 -1.067 2.705 -1.531 -0.997 2.528 12 H 1 -0.0565 0.0599 0.9966 -0.6787 0.7298 -0.0823 0.7322 0.681 5.0E-4 -0.0356 0.013 0.0226 -4.778 1.747 3.031 -1.705 0.623 1.082 -1.594 0.583 1.011 13 C 13 0.826 -0.5576 0.082 0.5606 0.8279 -0.0182 -0.0577 0.061 0.9965 -0.0124 -0.0053 0.0177 -1.666 -0.712 2.378 -0.594 -0.254 0.849 -0.556 -0.238 0.793 14 C 13 -0.0566 0.0614 0.9965 0.9217 -0.3804 0.0758 0.3837 0.9228 -0.035 -0.0288 0.0045 0.0243 -3.865 0.603 3.262 -1.379 0.215 1.164 -1.289 0.201 1.088 15 C 13 0.0562 0.9981 -0.0254 -0.0609 0.0288 0.9977 0.9966 -0.0545 0.0624 -0.0017 -0.0017 0.0034 -0.92 -0.889 1.809 -0.328 -0.317 0.645 -0.307 -0.297 0.603 16 H 1 -0.0587 0.0575 0.9966 0.7622 -0.6421 0.0819 0.6447 0.7644 -0.0062 -0.0088 -0.0054 0.0142 -4.721 -2.861 7.582 -1.685 -1.021 2.705 -1.575 -0.954 2.529 17 H 1 -0.0618 0.0534 0.9967 0.3604 0.9324 -0.0277 0.9307 -0.3575 0.0769 -0.0017 -9.0E-4 0.0026 -0.917 -0.464 1.382 -0.327 -0.166 0.493 -0.306 -0.155 0.461 18 H 1 0.0057 0.9983 -0.0585 -0.0593 0.0588 0.9965 0.9982 -0.0022 0.0595 -0.0023 -9.0E-4 0.0032 -1.237 -0.471 1.708 -0.441 -0.168 0.609 -0.413 -0.157 0.57 19 H 1 -0.068 0.0786 0.9946 -0.4693 0.8772 -0.1014 0.8804 0.4737 0.0227 -0.0022 -0.0012 0.0034 -1.179 -0.656 1.835 -0.421 -0.234 0.655 -0.393 -0.219 0.612 20 H 1 0.8656 -0.4977 0.055 -0.036 0.0476 0.9982 0.4994 0.8661 -0.0233 -0.0017 -0.0016 0.0034 -0.921 -0.877 1.798 -0.329 -0.313 0.642 -0.307 -0.293 0.6 21 H 1 0.8334 -0.5467 0.0817 -0.0577 0.0608 0.9965 0.5497 0.8351 -0.0191 -0.0023 -9.0E-4 0.0032 -1.234 -0.467 1.701 -0.44 -0.167 0.607 -0.412 -0.156 0.567 22 H 1 -0.053 0.0598 0.9968 0.9743 -0.2157 0.0647 0.2189 0.9746 -0.0468 -0.0017 -9.0E-4 0.0026 -0.915 -0.467 1.381 -0.326 -0.167 0.493 -0.305 -0.156 0.461 23 H 1 0.8049 0.5767 0.1401 -0.2274 0.0817 0.9704 -0.5481 0.8129 -0.1969 -0.0108 -0.0045 0.0153 -5.774 -2.394 8.169 -2.06 -0.854 2.915 -1.926 -0.799 2.725 24 H 1 0.7782 0.6185 0.1089 -0.0144 -0.1558 0.9877 -0.6279 0.7702 0.1123 -0.0151 -0.0082 0.0233 -2.025 -1.103 3.128 -0.722 -0.394 1.116 -0.675 -0.368 1.043 25 C 13 -0.0548 -0.1441 0.988 0.5439 0.8255 0.1506 0.8373 -0.5457 -0.0332 -0.0037 -0.0023 0.006 -1.956 -1.239 3.195 -0.698 -0.442 1.14 -0.652 -0.413 1.066 26 H 1 -0.0077 -0.1131 0.9935 0.9546 0.295 0.041 -0.2977 0.9488 0.1057 -0.0034 -0.0023 0.0058 -1.84 -1.23 3.069 -0.656 -0.439 1.095 -0.614 -0.41 1.024 27 H 1 -1.48038110e-01 2.65865745e-01 -3.39144865e-02 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 6 6 6 6 6 6 6 6 6 6 6 1 6 6 6 1 1 1 1 1 1 1 1 1 6 1 1 1 -0.000000855 0.000022405 -0.000005127 -0.000037030 -0.000005480 -0.000023242 -0.000025769 0.000066121 0.000001603 0.000022738 0.000028870 -0.000002755 0.000009907 -0.000003182 0.000002110 -0.000005670 -0.000037840 0.000012950 0.000159085 -0.000179369 -0.000044619 0.000023755 -0.000029551 0.000037548 -0.000027632 -0.000012615 -0.000013188 -0.000183055 0.000168837 0.000051742 0.000060377 0.000024849 -0.000025195 0.000023974 -0.000015661 -0.000006039 0.000005032 0.000006602 -0.000000517 -0.000015121 -0.000008925 0.000008869 0.000016454 -0.000000687 0.000003637 -0.000005446 -0.000000667 0.000000370 0.000016394 0.000010334 0.000009077 -0.000005603 -0.000004773 -0.000012418 0.000001703 -0.000013095 0.000000439 -0.000016165 -0.000008556 -0.000012412 -0.000001429 0.000017377 -0.000002924 0.000009555 -0.000004283 -0.000001426 -0.000009561 -0.000008312 -0.000009110 -0.000026585 0.000067252 0.000109579 0.000028494 -0.000190906 -0.000058084 -0.000064830 0.000031048 -0.000018965 0.000030429 -0.000003495 0.000039721 0.000016854 0.000083698 -0.000041627 0.000190906 0.000051429 (Enter /opt/software/gaussian/g16/l716.exe) 0.7761 0.7761 open 1 1 1 -579.241829292875 -579.241860089408 -0.000030796533 -579.241861585534 -0.000001496127 -579.241861607322 -0.000000021788 -579.241861635537 -0.000000028216 -579.241861637377 -0.000000001839 -579.241861638469 -0.000000001092 -579.241861638940 -0.000000000471 -579.241861639054 -0.000000000114 -579.241861639056 -0.000000000002 -579.241861639069 -0.000000000013 -579.241861639 11 0.7761 5.768111541727e+02 -3.062920537518e+03 1.046800263894e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 10737418240 LenX= 10737025470 LenY= 10736834933 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. Fock matrices will be formed incrementally for 20 cycles. 0.7761 (Enter /opt/software/gaussian/g16/l716.exe) 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 C C C C C C C C C C C H C C C H H H H H H H H H C H H H 13 13 13 13 13 13 13 13 13 13 13 1 13 13 13 1 1 1 1 1 1 1 1 1 13 1 1 1 -0.00434 0.03109 0.01081 0.04185 0.00374 0.00385 0.43827 -0.01326 0.04192 0.01059 0.02984 -0.00082 -0.00452 0.00378 0.00370 0.00059 -0.00081 0.00163 -0.00033 0.00155 0.00059 -0.00034 0.00164 0.00125 0.01470 0.00049 0.00055 0.00111 -4.88313 34.95469 12.15613 47.04357 4.20331 4.33341 492.69638 -14.90198 47.12446 11.90323 33.54649 -3.67889 -5.08289 4.24941 4.16357 2.62755 -3.60206 7.30221 -1.47147 6.92444 2.64609 -1.50159 7.31070 5.60418 16.52695 2.19044 2.46701 4.96611 -1.74242 12.47270 4.33761 16.78632 1.49985 1.54627 175.80632 -5.31740 16.81518 4.24737 11.97022 -1.31272 -1.81370 1.51630 1.48566 0.93757 -1.28530 2.60561 -0.52506 2.47081 0.94419 -0.53580 2.60864 1.99971 5.89723 0.78160 0.88029 1.77203 -1.62884 11.65963 4.05485 15.69205 1.40207 1.44547 164.34582 -4.97076 15.71903 3.97049 11.18990 -1.22715 -1.69547 1.41745 1.38882 0.87645 -1.20152 2.43576 -0.49083 2.30974 0.88264 -0.50088 2.43859 1.86935 5.51280 0.73065 0.82291 1.65652 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 0.022177 0.006278 0.105397 -0.012474 0.023396 -0.005208 -0.242360 0.040161 -0.030852 0.009642 0.009909 0.013794 0.017966 -0.010113 0.007264 0.003357 0.002717 0.002130 0.003186 0.002372 -0.000467 -0.000662 -0.000715 -0.002805 -0.000723 0.003396 -0.001673 -0.002475 0.013269 -0.016606 -0.006598 0.020425 0.005076 -0.012310 0.580044 0.047259 0.038880 0.089679 -0.020877 -0.005228 0.017345 -0.007420 0.021287 -0.001711 0.006107 -0.000438 -0.002314 -0.000178 0.002110 0.001545 0.002416 0.006519 0.008681 0.000224 0.005072 0.004267 -0.035446 0.010329 -0.098799 -0.007950 -0.028472 0.017518 -0.337684 -0.087420 -0.008029 -0.099322 0.010968 -0.008567 -0.035310 0.017533 -0.028551 -0.001645 -0.008824 -0.001691 -0.000872 -0.002194 -0.001643 -0.000883 -0.001701 -0.003714 -0.007958 -0.003621 -0.003400 -0.001792 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 0.002304 0.020505 -0.018925 -0.045190 -0.003512 -0.000071 -0.627149 -0.004974 -0.033165 0.043852 0.018858 0.002669 0.004948 0.003189 0.007073 -0.000266 0.009660 -0.001138 -0.000000 0.001966 0.002197 0.002515 0.000731 -0.011730 -0.018562 -0.003834 -0.002180 -0.010838 0.003381 -0.001473 0.014327 0.002473 0.003424 -0.001351 0.040897 0.007824 0.000628 0.003488 -0.001103 0.001092 0.002687 -0.001780 0.001616 0.000313 0.000136 0.000298 0.000243 0.000162 -0.000058 -0.000135 0.000010 0.001631 -0.002536 -0.000231 -0.000226 -0.004180 -0.002623 0.002676 -0.006980 -0.004465 -0.002185 0.001737 -0.087452 -0.008211 -0.004717 -0.009897 0.002812 -0.000015 -0.002779 0.001656 -0.002586 -0.000015 -0.000271 -0.000137 0.000082 -0.000019 -0.000093 0.000002 -0.000200 -0.003639 0.002299 0.000354 0.000859 0.004992 -0.0603 0.0561 0.9966 -0.2178 0.9736 -0.068 0.9741 0.2212 0.0465 -0.0358 0.0129 0.0229 -4.804 1.736 3.068 -1.714 0.619 1.095 -1.602 0.579 1.023 1 C 13 -0.5047 0.8598 -0.0776 -0.0487 0.0615 0.9969 0.8619 0.5069 0.0108 -0.0289 0.0106 0.0183 -3.876 1.418 2.458 -1.383 0.506 0.877 -1.293 0.473 0.82 2 C 13 -0.0638 0.0614 0.9961 0.1684 0.9845 -0.0499 0.9837 -0.1646 0.0731 -0.1001 -0.0095 0.1096 -13.439 -1.272 14.711 -4.795 -0.454 5.249 -4.483 -0.424 4.907 3 C 13 0.8186 0.5741 0.0149 -0.0602 0.06 0.9964 -0.5712 0.8166 -0.0837 -0.0441 -0.0084 0.0525 -5.921 -1.123 7.044 -2.113 -0.401 2.513 -1.975 -0.375 2.35 4 C 13 -0.0615 0.0579 0.9964 0.1904 0.9807 -0.0452 0.9798 -0.1869 0.0713 -0.0288 0.0045 0.0243 -3.866 0.603 3.263 -1.38 0.215 1.164 -1.29 0.201 1.088 5 C 13 -0.001 0.9983 -0.058 0.9983 0.0044 0.0588 -0.059 0.0578 0.9966 -0.0124 -0.0053 0.0177 -1.665 -0.71 2.375 -0.594 -0.253 0.847 -0.556 -0.237 0.792 6 C 13 0.8789 0.4764 0.0235 -0.0568 0.0557 0.9968 -0.4736 0.8774 -0.076 -0.5812 -0.3449 0.9261 -77.995 -46.283 124.277 -27.83 -16.515 44.345 -26.016 -15.438 41.454 7 C 13 -0.0584 0.0582 0.9966 0.8789 0.4764 0.0237 -0.4734 0.8773 -0.079 -0.0884 0.0377 0.0507 -11.857 5.056 6.801 -4.231 1.804 2.427 -3.955 1.686 2.269 8 C 13 0.9275 0.3724 0.0325 -0.0584 0.0585 0.9966 -0.3692 0.9262 -0.076 -0.0441 -0.0083 0.0525 -5.924 -1.119 7.043 -2.114 -0.399 2.513 -1.976 -0.373 2.349 9 C 13 -0.0577 0.0653 0.9962 0.9141 -0.3977 0.079 0.4014 0.9152 -0.0367 -0.1002 -0.0091 0.1093 -13.442 -1.226 14.668 -4.796 -0.437 5.234 -4.484 -0.409 4.893 10 C 13 -0.4273 0.9011 -0.0733 -0.0559 0.0545 0.9969 0.9024 0.4301 0.0271 -0.03 0.0112 0.0189 -4.032 1.501 2.531 -1.439 0.536 0.903 -1.345 0.501 0.844 11 C 13 -0.0542 0.047 0.9974 -0.1333 0.9896 -0.0538 0.9896 0.1358 0.0474 -0.0086 -0.0056 0.0142 -4.603 -2.981 7.583 -1.642 -1.064 2.706 -1.535 -0.994 2.53 12 H 1 -0.0553 0.0575 0.9968 -0.6821 0.7269 -0.0797 0.7292 0.6843 0.001 -0.0356 0.013 0.0226 -4.78 1.745 3.034 -1.706 0.623 1.083 -1.594 0.582 1.012 13 C 13 0.8282 -0.5547 0.0799 0.5575 0.83 -0.0167 -0.057 0.0584 0.9967 -0.0124 -0.0053 0.0177 -1.667 -0.713 2.379 -0.595 -0.254 0.849 -0.556 -0.238 0.794 14 C 13 -0.0563 0.0594 0.9966 0.923 -0.3775 0.0746 0.3806 0.9241 -0.0336 -0.0288 0.0045 0.0243 -3.864 0.604 3.26 -1.379 0.216 1.163 -1.289 0.202 1.087 15 C 13 0.0535 0.9983 -0.0218 -0.061 0.0251 0.9978 0.9967 -0.0521 0.0622 -0.0017 -0.0017 0.0034 -0.921 -0.888 1.809 -0.328 -0.317 0.645 -0.307 -0.296 0.603 16 H 1 -0.0583 0.0558 0.9967 0.7636 -0.6406 0.0805 0.643 0.7658 -0.0052 -0.0088 -0.0054 0.0142 -4.72 -2.867 7.587 -1.684 -1.023 2.707 -1.575 -0.956 2.531 17 H 1 -0.0619 0.0517 0.9967 0.357 0.9337 -0.0263 0.9321 -0.3542 0.0762 -0.0017 -9.0E-4 0.0026 -0.916 -0.464 1.38 -0.327 -0.166 0.492 -0.306 -0.155 0.46 18 H 1 0.0026 0.9984 -0.0571 -0.0594 0.0572 0.9966 0.9982 8.0E-4 0.0595 -0.0023 -9.0E-4 0.0032 -1.237 -0.471 1.708 -0.441 -0.168 0.609 -0.413 -0.157 0.57 19 H 1 -0.0673 0.0748 0.9949 -0.4727 0.8758 -0.0978 0.8787 0.4768 0.0236 -0.0022 -0.0012 0.0034 -1.177 -0.66 1.837 -0.42 -0.236 0.656 -0.393 -0.22 0.613 20 H 1 0.8672 -0.4955 0.0505 -0.0329 0.0441 0.9985 0.4969 0.8675 -0.0219 -0.0017 -0.0016 0.0034 -0.921 -0.878 1.799 -0.329 -0.313 0.642 -0.307 -0.293 0.6 21 H 1 0.8351 -0.5443 0.0796 -0.057 0.0584 0.9967 0.5472 0.8368 -0.0178 -0.0023 -9.0E-4 0.0032 -1.235 -0.467 1.702 -0.441 -0.167 0.607 -0.412 -0.156 0.568 22 H 1 -0.0525 0.0576 0.997 0.975 -0.2129 0.0637 0.2159 0.9754 -0.045 -0.0017 -9.0E-4 0.0026 -0.914 -0.466 1.38 -0.326 -0.166 0.492 -0.305 -0.156 0.46 23 H 1 0.8135 0.5719 0.1059 -0.2019 0.107 0.9735 -0.5454 0.8133 -0.2025 -0.0108 -0.0045 0.0153 -5.783 -2.376 8.159 -2.064 -0.848 2.911 -1.929 -0.792 2.722 24 H 1 0.7909 0.6061 0.0843 -0.0014 -0.1359 0.9907 -0.612 0.7837 0.1066 -0.0152 -0.0083 0.0235 -2.042 -1.11 3.152 -0.729 -0.396 1.125 -0.681 -0.37 1.051 25 C 13 -0.036 -0.1259 0.9914 0.5563 0.8216 0.1245 0.8302 -0.556 -0.0404 -0.0037 -0.0023 0.006 -1.951 -1.237 3.188 -0.696 -0.441 1.138 -0.651 -0.413 1.063 26 H 1 0.0052 -0.0986 0.9951 0.9596 0.2806 0.0228 -0.2814 0.9548 0.0961 -0.0035 -0.0023 0.0058 -1.86 -1.235 3.095 -0.664 -0.441 1.104 -0.62 -0.412 1.032 27 H 1 PT6127.200S Fri Aug 8 16:16:30 2025 -10.55471 -10.55453 -10.55356 -10.55352 -10.55294 -10.55234 -10.55228 -10.55155 -10.55149 -10.51500 -1.00449 -0.96698 -0.91511 -0.89323 -0.86008 -0.84663 -0.80606 -0.78566 -0.74167 -0.71255 -0.68418 -0.68129 -0.62538 -0.60997 -0.57995 -0.54812 -0.54209 -0.52430 -0.51358 -0.50185 -0.49020 -0.48627 -0.47420 -0.45683 -0.45582 -0.45476 -0.44916 -0.44272 -0.42425 -0.41412 -0.40679 -0.38090 -0.37268 -0.32409 -0.31033 -0.30092 -0.25564 -0.05090 -0.00372 -0.00248 0.00466 0.00510 0.01873 0.01922 0.01938 0.02656 0.03341 0.03711 0.04068 0.04592 0.05694 0.06128 0.06785 0.06923 0.07232 0.07387 0.08163 0.08509 0.08751 0.08916 0.09892 0.10262 0.11792 0.12020 0.12249 0.12610 0.12921 0.13172 0.13429 0.13583 0.13734 0.13927 0.14057 0.14247 0.14385 0.14432 0.15166 0.15389 0.16245 0.17323 0.17549 0.17689 0.18110 0.18212 0.18797 0.19124 0.19378 0.19601 0.19946 0.20119 0.20497 0.20891 0.21032 0.21987 0.22218 0.22999 0.23727 0.24026 0.24324 0.25006 0.25540 0.25977 0.26457 0.27051 0.27242 0.27593 0.28429 0.28923 0.29326 0.29630 0.29883 0.30160 0.30912 0.31413 0.31463 0.32277 0.32313 0.32732 0.33211 0.34508 0.34920 0.35045 0.36253 0.36349 0.37608 0.38041 0.39903 0.40416 0.41776 0.42025 0.43938 0.45745 0.46003 0.50256 0.51238 0.52660 0.53912 0.54727 0.54849 0.55294 0.56516 0.56734 0.57880 0.58208 0.58750 0.59071 0.59432 0.59866 0.60219 0.61015 0.61256 0.61908 0.62788 0.63433 0.63495 0.64521 0.65490 0.66048 0.67813 0.68357 0.68930 0.69289 0.70110 0.70508 0.71049 0.71964 0.72637 0.74578 0.74945 0.75427 0.76185 0.76819 0.77654 0.78038 0.78577 0.78858 0.79597 0.81188 0.83207 0.84646 0.85266 0.85539 0.87599 0.88595 0.89601 0.90295 0.90601 0.91545 0.92023 0.92708 0.93530 0.93985 0.94487 0.95806 0.96875 0.98066 0.99187 0.99264 0.99441 0.99576 1.00204 1.02815 1.02908 1.03735 1.04837 1.05761 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2.81364 2.83141 2.84471 2.85137 2.85568 2.89204 2.90172 2.94500 2.94939 2.95844 2.96836 2.99006 3.00285 3.00467 3.04699 3.10963 3.13804 3.13924 3.15932 3.25069 3.25174 3.29861 3.32441 3.37307 3.37604 3.44284 3.46806 3.51035 3.52377 3.54167 3.59391 3.59797 3.61699 3.63740 3.67334 3.74453 3.80636 3.84297 3.84975 3.86272 3.99849 4.07709 4.08441 4.08727 4.11566 4.22019 4.23481 4.28057 4.50489 4.81764 4.83798 4.84086 23.54035 23.80293 23.90906 23.94329 23.98576 24.00718 24.06654 24.09848 24.13021 24.17923 24.21381 24.23200 24.23640 24.27956 24.28053 -10.56783 -10.56723 -10.56672 -10.56616 -10.56614 -10.55422 -10.55406 -10.55359 -10.55355 -10.55347 -10.55229 -10.55223 -10.55166 -10.55159 -10.51478 -0.99893 -0.96577 -0.91214 -0.88486 -0.85868 -0.84471 -0.80005 -0.78486 -0.73826 -0.70978 -0.68256 -0.66917 -0.62169 -0.60724 -0.57384 -0.54586 -0.54096 -0.52047 -0.50923 -0.50047 -0.48578 -0.48347 -0.47071 -0.45567 -0.45530 -0.45415 -0.44811 -0.44286 -0.41235 -0.40896 -0.40398 -0.37656 -0.36730 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0.66063 0.67957 0.68375 0.69146 0.69534 0.70137 0.70628 0.71152 0.72688 0.72970 0.74465 0.75082 0.75591 0.76419 0.76836 0.77550 0.78080 0.78741 0.79020 0.79526 0.81255 0.83295 0.84719 0.85283 0.85498 0.87703 0.89154 0.89592 0.90463 0.90717 0.91550 0.92175 0.92770 0.93793 0.94022 0.94530 0.95773 0.96925 0.98350 0.99318 0.99520 0.99640 0.99841 1.00639 1.02444 1.03039 1.03768 1.04834 1.05859 1.07311 1.08130 1.10539 1.11036 1.11734 1.12512 1.14365 1.15207 1.17674 1.17725 1.19713 1.19730 1.20474 1.21151 1.24012 1.27836 1.35777 1.36763 1.38543 1.42193 1.49390 1.50180 1.50802 1.51119 1.52091 1.52586 1.53764 1.54230 1.54959 1.55785 1.56363 1.57146 1.58868 1.60063 1.60292 1.60457 1.60659 1.60913 1.63842 1.64716 1.66218 1.67059 1.68103 1.68845 1.70511 1.70950 1.71332 1.75501 1.76132 1.76924 1.77165 1.77561 1.82783 1.83238 1.84876 1.85730 1.86068 1.88895 1.90782 1.91334 1.92900 1.95090 1.95803 1.96057 1.96150 1.96499 1.96747 1.98181 1.99245 1.99363 2.00685 2.00744 2.01219 2.01427 2.02545 2.03116 2.06879 2.09657 2.09755 2.13386 2.15431 2.18481 2.18508 2.25349 2.26042 2.27444 2.28922 2.29982 2.32195 2.34477 2.35822 2.41393 2.42455 2.42798 2.46529 2.47408 2.47980 2.49766 2.51695 2.53152 2.53342 2.53698 2.57909 2.58431 2.60073 2.63522 2.64143 2.64963 2.66052 2.69322 2.69598 2.70035 2.70358 2.72219 2.72904 2.73371 2.74061 2.75256 2.76892 2.77587 2.78028 2.78297 2.78851 2.80103 2.81203 2.81413 2.83359 2.84872 2.85175 2.85585 2.89207 2.90202 2.94554 2.95397 2.96227 2.96782 2.99155 3.00267 3.00436 3.04933 3.11063 3.13873 3.15568 3.15966 3.25141 3.25295 3.30069 3.33719 3.37490 3.37705 3.44493 3.46907 3.51295 3.52625 3.54309 3.59418 3.59816 3.61704 3.63936 3.67783 3.74418 3.80915 3.84376 3.85021 3.86341 4.00082 4.07682 4.08411 4.08794 4.11643 4.21979 4.23479 4.27962 4.50766 4.81800 4.83887 4.84081 23.54159 23.80297 23.91117 23.94326 23.98575 24.00746 24.06680 24.09839 24.13030 24.18037 24.21981 24.23224 24.23640 24.27954 24.28052 -1.47960941e-01 2.65612766e-01 -3.39087573e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -0.3761 0.6751 -0.0862 0.7776 -74.1952 -76.3205 -97.3245 0.2527 1.2702 -1.0232 8.4182 6.2929 -14.7111 0.2527 1.2702 -1.0232 404.3581 -283.8585 -0.2222 140.2282 -95.5433 -5.0268 180.5091 -128.1937 -4.0520 4.3197 -4051.4567 -2566.4294 -129.4659 317.7172 2.2898 305.5772 -20.6000 -44.5112 -2.3154 -1113.3689 -907.9926 -564.8067 -15.3095 -0.9932 127.7768 0 -579.2418616 0.776099 0. 0.750219 4.066E-9 3.118E-5 6.2587372,4.6785889,-10.9373261,0.1878983,0.9443311,-0.7607003 C01 [X(C15H13)] -0.1479609 0.2656128 -0.0339088 0.000003927 -0.000021352 0.000002482 0.000027873 -0.000001892 -0.000007687 0.000000818 -0.000075403 0.000012896 -0.000012181 -0.000029248 0.000037140 -0.000008551 -0.000005933 -0.000006330 0.000007985 0.000021500 -0.000006245 -0.000030511 0.000127982 -0.000060868 -0.000014020 0.000017303 -0.000035773 0.000009837 0.000005521 0.000038592 0.000085558 -0.000070643 -0.000004917 -0.000022019 -0.000024910 -0.000005213 -0.000028313 0.000019767 0.000003258 0.000000181 -0.000010139 -0.000000927 -0.000009429 0.000008669 -0.000007821 -0.000002415 0.000008404 -0.000007877 0.000008133 -0.000005564 0.000002079 -0.000004732 -0.000008517 -0.000002461 0.000000159 -0.000002400 0.000006938 -0.000000123 0.000003009 -0.000000895 0.000005042 0.000001511 0.000005858 -0.000001622 -0.000001531 0.000000055 -0.000013516 0.000008167 -0.000003000 0.000000538 0.000006697 0.000002971 -0.000018135 -0.000036591 -0.000032538 -0.000009695 0.000135177 0.000039196 0.000055722 -0.000013717 -0.000005422 -0.000010533 0.000003086 0.000001183 -0.000019976 -0.000058951 0.000035326 180.16049999999996 AuxInfo=1/0/N:6,1,14,13,5,2,15,11,8,7,4,3,9,10;25/E:(1,3)(2,4)(5,7)(6,8)(11,13)(12,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3;/rA:28nC3C3C3C3C3C3C2C3C3C3C3HC3C3C3HHHHHHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s1;s2;s5;s6;s8;s13;s14;s15;;s24;s25;s25;s25;/rC:-4.9462,-.7203,-.0222;-3.5881,-.772,.0616;-2.8185,.4337,.0387;-3.4921,1.7033,-.0747;-4.9204,1.702,-.1594;-5.6206,.5339,-.1339;-1.443,.478,.1184;-2.7398,2.8809,-.0989;-1.3446,2.8673,-.0168;-.6528,1.6075,.0967;.7755,1.5933,.178;1.2784,.6367,.2618;1.4753,2.7611,.1496;.7968,4.0131,.0386;-.562,4.0648,-.0418;-5.5273,-1.6344,-.0047;-3.0642,-1.7171,.1466;-5.4337,2.6538,-.2449;-6.702,.5482,-.1991;-3.2537,3.833,-.1849;2.5568,2.7484,.2112;1.3767,4.9281,.0182;-1.0762,5.0162,-.1266;.0951,-1.9208,.8492;.52,-2.3258,-.0696;1.6072,-2.2615,-.0279;.2231,-3.3683,-.1806;.1526,-1.7488,-.9185; Gaussian 16 GINC-NODE053 QSB14101 Anthracene radical + methane ES64L-G16RevC.01 UM062X 6-311++G(d,p) Freq #P Geom=AllCheck Guess=TCheck SCRF=Check GenChk UM062X/6-311++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 0 0 0 0 0 180.16049999999996 AuxInfo=1/0/N:6,1,14,13,5,2,15,11,8,7,4,3,9,10;25/E:(1,3)(2,4)(5,7)(6,8)(11,13)(12,14);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.2,11.3,12.3,13.3,14.3;/rA:28nC3C3C3C3C3C3C2C3C3C3C3HC3C3C3HHHHHHHHHCHHH/rB:s1;s2;s3;s4;s1s5;s3;s4;s8;s7s9;s10;s11;s11;s13;s9s14;s1;s2;s5;s6;s8;s13;s14;s15;;s24;s25;s25;s25;/rC:-4.9462,-.7203,-.0222;-3.5881,-.772,.0616;-2.8185,.4337,.0387;-3.4921,1.7033,-.0747;-4.9204,1.702,-.1594;-5.6206,.5339,-.1339;-1.443,.478,.1184;-2.7398,2.8809,-.0989;-1.3446,2.8673,-.0168;-.6528,1.6075,.0967;.7755,1.5933,.178;1.2784,.6367,.2618;1.4753,2.7611,.1496;.7968,4.0131,.0386;-.562,4.0648,-.0418;-5.5273,-1.6344,-.0047;-3.0642,-1.7171,.1466;-5.4337,2.6538,-.2449;-6.702,.5482,-.1991;-3.2537,3.833,-.1849;2.5568,2.7484,.2112;1.3767,4.9281,.0182;-1.0762,5.0162,-.1266;.0951,-1.9208,.8492;.52,-2.3258,-.0696;1.6072,-2.2615,-.0279;.2231,-3.3683,-.1806;.1526,-1.7488,-.9185; Anthracene radical + methane Redundant internal coordinates found in file. (old form). 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 12 12 12 12 12 12 12 12 12 12 12 1 12 12 12 1 1 1 1 1 1 1 1 1 12 1 1 1 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 12.0000000 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 1 0 0 0 1 1 1 1 1 1 1 1 1 0 1 1 1 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 3.6000000 1.0000000 3.6000000 3.6000000 3.6000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 1.0000000 3.6000000 1.0000000 1.0000000 1.0000000 (Enter /opt/software/gaussian/g16/l101.exe) Structure from the checkpoint file: "anth_rad_CH4_d_r.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 R24 R25 R26 R27 R28 R29 R30 1 1 1 2 2 3 3 4 4 5 5 6 7 7 8 8 9 9 10 11 11 13 13 14 14 15 24 25 25 25 2 6 16 3 17 4 7 5 8 6 18 19 10 24 9 20 10 15 11 12 13 14 21 15 22 23 25 26 27 28 1.3616 1.4283 1.0834 1.4306 1.0839 1.4417 1.3785 1.4308 1.3976 1.3622 1.0848 1.0835 1.3786 2.9418 1.3977 1.0854 1.4417 1.4308 1.4307 1.084 1.3617 1.4283 1.0834 1.3621 1.0835 1.0847 1.0904 1.0898 1.0896 1.0902 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 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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 3 3 10 4 4 9 8 8 10 7 7 9 10 10 12 11 11 14 13 13 15 9 9 14 24 24 24 26 26 27 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 13 13 13 14 14 14 15 15 15 25 25 25 25 25 25 6 16 16 3 17 17 4 7 7 5 8 8 6 18 18 5 19 19 10 24 24 9 20 20 10 15 15 9 11 11 12 13 13 14 21 21 15 22 22 14 23 23 26 27 28 27 28 28 120.6014 120.13 119.2686 120.2371 121.3308 118.4321 119.4798 124.2615 116.2587 118.0522 119.4627 122.4851 120.8478 118.4427 120.7094 120.7817 119.1809 120.0374 126.6815 120.6519 111.8564 121.8812 119.0537 119.0652 119.4777 122.4698 118.0525 116.2379 124.2781 119.484 118.4455 120.2206 121.3339 120.613 120.1158 119.2712 120.78 119.174 120.0459 120.8498 118.4308 120.7194 109.5474 109.5721 109.1564 109.407 109.5586 109.5859 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|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A49 A50 7 7 24 24 25 25 12 12 -1 -2 145.8021 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 248.8756 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 6 6 16 16 2 2 16 16 1 1 17 17 2 2 7 7 2 2 4 4 3 3 8 8 3 3 5 5 4 4 18 18 3 3 24 24 3 3 3 10 10 10 4 4 20 20 8 8 15 15 8 8 10 10 7 7 9 9 10 10 12 12 11 11 21 21 13 13 22 22 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 11 11 11 11 13 13 13 13 14 14 14 14 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 7 7 7 7 5 5 5 5 8 8 8 8 6 6 6 6 10 10 10 10 25 25 25 25 25 25 9 9 9 9 10 10 10 10 15 15 15 15 11 11 11 11 13 13 13 13 14 14 14 14 15 15 15 15 3 17 3 17 5 19 5 19 4 7 4 7 5 8 5 8 10 24 10 24 6 18 6 18 9 20 9 20 1 19 1 19 9 11 9 11 26 27 28 26 27 28 10 15 10 15 7 11 7 11 14 23 14 23 12 13 12 13 14 21 14 21 15 22 15 22 9 23 9 23 0.0045 -179.9902 -179.9983 0.007 0.0237 -179.9932 -179.9736 0.0096 -0.0413 179.9873 179.9536 -0.0178 0.0499 -179.9127 -179.9764 0.0609 179.7773 -11.4002 -0.195 168.6276 -0.0229 179.9963 179.9386 -0.0422 0.0391 179.9731 -179.9218 0.0122 -0.0137 -179.9967 179.9666 -0.0164 0.2092 -179.752 -169.4397 10.599 178.5136 -1.0012 85.9529 6.598 -172.9168 -85.9627 -0.0243 179.9337 -179.9583 -0.0002 -0.0896 179.8736 179.9505 -0.0863 -179.9127 0.0703 0.0459 -179.9711 0.0287 -179.9727 -179.9313 0.0672 -0.0057 -179.9974 179.9928 0.0011 -0.0365 179.9908 179.9553 -0.0175 0.015 -179.9676 179.9875 0.005 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|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 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. 0.00015 0.00027 0.00049 0.00129 0.00708 0.01223 0.01330 0.01410 0.01450 0.01479 0.01587 0.01769 0.01847 0.02011 0.02037 0.02056 0.02140 0.02248 0.02250 0.02371 0.02397 0.02419 0.02749 0.02758 0.02832 0.02866 0.06184 0.07527 0.10735 0.10839 0.11186 0.11249 0.11596 0.11700 0.11947 0.12117 0.12173 0.12181 0.12280 0.13017 0.15735 0.16160 0.17807 0.18335 0.18750 0.18979 0.19337 0.19603 0.19850 0.22793 0.25654 0.29882 0.34523 0.34936 0.35081 0.35390 0.35473 0.35505 0.35561 0.36112 0.36288 0.36316 0.36433 0.36589 0.36601 0.36773 0.36960 0.36970 0.39410 0.41069 0.41493 0.42092 0.47672 0.50147 0.52190 0.52217 0.53486 0.53674 Angle between quadratic step and forces= 72.18 degrees. 1 2 3 4 0.05163077 0.00265284 0.00000607 0.00000001 0.00175975 0.00024582 0.00024578 0.00024578 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 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 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 2.57312 2.69916 2.04724 2.70337 2.04833 2.72438 2.60504 2.70386 2.64104 2.57415 2.04991 2.04746 2.60521 5.55922 2.64120 2.05112 2.72446 2.70383 2.70361 2.04841 2.57330 2.69911 2.04726 2.57406 2.04748 2.04985 2.06051 2.05947 2.05909 2.06021 2.10489 2.09666 2.08163 2.09853 2.11762 2.06703 2.08532 2.16877 2.02910 2.06040 2.08502 2.13777 2.10919 2.06722 2.10678 2.10804 2.08010 2.09505 2.21101 2.10577 1.95226 2.12723 2.07788 2.07808 2.08528 2.13750 2.06040 2.02873 2.16906 2.08539 2.06726 2.09825 2.11768 2.10509 2.09642 2.08168 2.10801 2.07998 2.09520 2.10923 2.06701 2.10695 1.91196 1.91239 1.90514 1.90951 1.91216 1.91264 2.54473 4.34370 0.00008 -3.14142 -3.14156 0.00012 0.00041 -3.14147 -3.14113 0.00017 -0.00072 3.14137 3.14078 -0.00031 0.00087 -3.14007 -3.14118 0.00106 3.13771 -0.19897 -0.00340 2.94311 -0.00040 3.14153 3.14052 -0.00074 0.00068 3.14112 -3.14023 0.00021 -0.00024 -3.14154 3.14101 -0.00029 0.00365 -3.13726 -2.95728 0.18499 3.11565 -0.01747 1.50016 0.11516 -3.01797 -1.50033 -0.00042 3.14044 -3.14086 -0.00000 -0.00156 3.13939 3.14073 -0.00151 -3.14007 0.00123 0.00080 -3.14109 0.00050 -3.14112 -3.14039 0.00117 -0.00010 -3.14155 3.14147 0.00002 -0.00064 3.14143 3.14081 -0.00031 0.00026 -3.14103 3.14138 0.00009 0.00000 0.00003 -0.00000 -0.00001 0.00000 -0.00000 -0.00003 -0.00001 0.00004 -0.00001 -0.00000 0.00000 -0.00006 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00006 -0.00003 -0.00000 0.00003 0.00000 -0.00000 -0.00000 0.00000 -0.00006 0.00005 0.00000 -0.00005 -0.00000 -0.00001 0.00001 -0.00002 -0.00000 0.00002 0.00002 0.00002 -0.00004 0.00000 -0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00008 -0.00003 -0.00005 -0.00000 0.00001 -0.00001 -0.00001 0.00002 -0.00000 -0.00002 -0.00000 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00003 -0.00004 0.00001 -0.00001 0.00004 -0.00003 -0.00003 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00001 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00000 -0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 0.00002 0.00001 0.00001 0.00002 -0.00000 -0.00002 -0.00001 -0.00004 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00002 0.00010 -0.00001 -0.00002 0.00001 0.00007 -0.00011 -0.00002 0.00011 0.00000 -0.00002 0.00001 -0.00023 0.00677 0.00007 -0.00002 -0.00002 0.00001 -0.00030 -0.00011 0.00001 0.00011 0.00000 0.00003 -0.00000 -0.00001 -0.00024 0.00014 0.00011 -0.00009 0.00001 -0.00002 0.00001 -0.00011 -0.00006 0.00017 0.00013 0.00016 -0.00029 -0.00004 0.00005 -0.00001 -0.00004 0.00001 0.00003 0.00006 0.00001 -0.00007 0.00037 -0.03920 0.02790 0.00004 0.00004 -0.00008 -0.00012 0.00027 -0.00015 -0.00005 -0.00024 0.00029 -0.00054 -0.00007 0.00061 -0.00011 0.00007 0.00004 0.00013 0.00001 -0.00014 -0.00008 0.00018 -0.00010 -0.00017 0.00061 -0.00016 -0.00052 -0.00029 0.00054 -0.08662 -0.04442 0.00012 -0.00021 0.00008 -0.00025 -0.00036 -0.00023 -0.00032 -0.00019 0.00035 0.00011 0.00067 0.00043 -0.00056 -0.00051 -0.00034 -0.00029 0.00194 -0.07003 0.00171 -0.07026 0.00033 0.00042 0.00027 0.00036 -0.00064 -0.00027 -0.00058 -0.00021 0.00013 -0.00001 0.00004 -0.00010 -0.00202 -0.00243 0.07079 0.07038 0.02844 0.03151 -0.05062 -0.03905 -0.03598 -0.11811 0.00031 0.00042 -0.00006 0.00005 0.00093 0.00131 0.00082 0.00121 -0.00080 -0.00081 -0.00070 -0.00070 -0.00082 -0.00043 -0.00124 -0.00085 -0.00004 -0.00011 0.00035 0.00029 0.00058 0.00029 0.00064 0.00035 -0.00019 -0.00018 0.00010 0.00011 0.00002 0.00008 -0.00001 -0.00001 0.00001 0.00009 -0.00001 -0.00002 0.00002 -0.00002 -0.00002 0.00001 -0.00013 0.00676 -0.00002 -0.00002 -0.00000 0.00001 -0.00024 -0.00008 0.00001 0.00009 0.00000 0.00002 -0.00000 -0.00001 -0.00031 0.00014 0.00011 -0.00009 0.00001 -0.00002 0.00001 -0.00008 -0.00007 0.00015 0.00007 0.00001 -0.00008 -0.00002 0.00006 -0.00005 -0.00003 0.00001 0.00003 0.00005 0.00002 -0.00007 -0.00001 -0.03970 0.02672 -0.00001 0.00007 -0.00006 -0.00010 0.00023 -0.00013 0.00015 -0.00039 0.00024 -0.00052 -0.00005 0.00058 -0.00011 0.00007 0.00004 0.00012 0.00001 -0.00013 -0.00007 0.00018 -0.00010 0.00029 0.00121 -0.00056 -0.00045 -0.00059 0.00010 -0.08708 -0.04372 0.00016 -0.00023 0.00012 -0.00027 -0.00032 -0.00024 -0.00028 -0.00020 0.00022 0.00010 0.00059 0.00047 -0.00043 -0.00023 -0.00032 -0.00012 0.00166 -0.06895 0.00154 -0.06907 0.00028 0.00042 0.00007 0.00021 -0.00069 -0.00035 -0.00047 -0.00014 0.00009 0.00001 -0.00006 -0.00014 -0.00200 -0.00255 0.07178 0.07124 0.02886 0.03133 -0.05044 -0.03888 -0.03642 -0.11818 0.00021 0.00045 -0.00012 0.00012 0.00104 0.00155 0.00081 0.00132 -0.00097 -0.00093 -0.00073 -0.00070 -0.00074 -0.00041 -0.00130 -0.00097 -0.00000 -0.00007 0.00034 0.00028 0.00062 0.00028 0.00068 0.00034 -0.00023 -0.00027 0.00011 0.00008 2.57314 2.69924 2.04724 2.70336 2.04834 2.72447 2.60503 2.70383 2.64106 2.57413 2.04989 2.04747 2.60508 5.56598 2.64118 2.05110 2.72446 2.70384 2.70336 2.04833 2.57330 2.69921 2.04726 2.57408 2.04748 2.04984 2.06020 2.05961 2.05920 2.06012 2.10490 2.09664 2.08164 2.09846 2.11755 2.06718 2.08539 2.16879 2.02901 2.06038 2.08508 2.13772 2.10916 2.06722 2.10680 2.10808 2.08012 2.09498 2.21100 2.06607 1.97898 2.12722 2.07794 2.07802 2.08518 2.13773 2.06028 2.02888 2.16868 2.08563 2.06674 2.09819 2.11825 2.10499 2.09649 2.08171 2.10813 2.07999 2.09506 2.10915 2.06718 2.10685 1.91225 1.91360 1.90458 1.90907 1.91157 1.91274 2.45765 4.29998 0.00024 3.14153 -3.14144 -0.00014 0.00009 3.14147 -3.14141 -0.00003 -0.00050 3.14147 3.14138 0.00016 0.00044 -3.14030 -3.14150 0.00095 3.13937 -0.26792 -0.00186 2.87404 -0.00012 -3.14123 3.14059 -0.00052 -0.00001 3.14077 -3.14070 0.00007 -0.00015 -3.14153 3.14095 -0.00043 0.00165 -3.13981 -2.88550 0.25623 -3.13868 0.01385 1.44972 0.07627 -3.05438 -1.61852 -0.00021 3.14089 -3.14099 0.00011 -0.00053 3.14094 3.14154 -0.00018 -3.14104 0.00029 0.00007 3.14140 -0.00024 -3.14153 3.14149 0.00020 -0.00010 3.14157 -3.14138 0.00029 -0.00002 -3.14147 3.14150 0.00004 0.00003 -3.14129 3.14149 0.00016 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000080 0.000018 0.181425 0.052093 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.964843e-06 6-311++G(d,p) (5D, 7F) 0.10000e-02 0.10000e-05 F 28 28 28 1.00e+00 60 F IExCor= 4336 DFT=T Ex+Corr=M062X ExCW=0 ScaHFX= 0.540000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 IRadAn= 5 IRanWt= -1 IRanGd= 0 ICorTp=0 IEmpDi= 4 C-PCM UFF Total charges None Matrix inversion Benzene 2.270600 2.253301 0.000000 1.361638 0.000000 2.421243 1.430560 0.000000 2.826822 2.480893 1.441679 0.000000 2.426337 2.818614 2.462891 1.430819 0.000000 1.428334 2.423700 2.809159 2.429310 1.362180 0.000000 3.705139 2.483401 1.378529 2.395273 3.696977 4.185555 0.000000 4.224029 3.753496 2.452285 1.397577 2.479606 3.716005 2.739052 0.000000 5.083539 4.275978 2.845688 2.443365 3.763594 4.872655 2.395116 1.397663 0.000000 4.885279 3.778793 2.464038 2.846078 4.276328 5.087702 1.378619 2.452586 1.441724 0.000000 6.175000 4.964813 3.779030 4.276492 5.706931 6.490732 2.483783 3.753888 2.481096 1.430688 0.000000 6.377131 5.070269 4.108015 4.899852 6.303777 6.911092 2.729808 4.616502 3.454456 2.167773 1.083970 0.000000 7.306506 6.174838 4.885269 5.083707 6.490136 7.442597 3.705385 4.224064 2.826764 2.421233 1.361730 2.136468 0.000000 7.442475 6.490373 5.087481 4.872630 6.169807 7.301882 4.185655 3.715931 2.429283 2.809195 2.423896 3.417850 1.428308 0.000000 6.489927 5.706410 4.275932 3.763447 4.959087 6.169745 3.696903 2.479486 1.430806 2.462923 2.818814 3.902728 2.426255 1.362134 0.000000 1.083355 2.123358 3.408314 3.909913 3.394738 2.174132 4.599907 5.307264 6.144986 5.855014 7.083578 7.179616 8.269274 8.478831 7.558937 0.000000 2.136320 1.083931 2.167480 3.454148 3.902488 3.417646 2.729065 4.615924 4.899043 4.107369 5.069852 4.940884 6.376658 6.910450 6.302987 2.469089 0.000000 3.416409 3.903377 3.442195 2.168507 1.084764 2.131071 4.559819 2.707454 4.101065 4.906001 6.313339 7.026974 6.921097 6.383376 5.076046 4.295987 4.987248 0.000000 2.173276 3.392196 3.892432 3.413678 2.122969 1.083471 5.269026 4.598977 5.840659 6.148363 7.559593 7.994189 8.478584 8.264008 7.077524 2.486257 4.299326 2.458506 0.000000 4.860408 4.623701 3.434337 2.145847 2.705487 4.060690 3.824457 1.085405 2.146048 3.434657 4.624115 5.563794 4.860446 4.060639 2.705461 5.924080 5.563228 2.479255 4.762465 0.000000 8.269297 7.083476 5.855055 6.145176 7.559161 8.478970 4.600184 5.307304 3.909862 3.408276 2.123296 2.469023 1.083361 2.174142 3.394685 9.198299 7.179210 8.004110 9.525473 5.924118 0.000000 8.478481 7.559240 6.148145 5.840630 7.077594 8.264029 5.269135 4.598925 3.413712 3.892475 3.392319 4.299417 2.173185 1.083480 2.123024 9.525354 7.993556 7.184943 9.192162 4.762439 2.486169 0.000000 6.920584 6.312509 4.905291 4.100516 5.075659 6.382975 4.559521 2.706975 2.168340 3.442119 3.903548 4.987459 3.416372 2.131109 1.084734 8.003591 7.025932 4.958090 7.184527 2.478837 4.296018 2.458751 0.000000 5.254992 3.937765 3.832706 5.182231 6.268755 6.297663 2.941813 5.656083 5.074317 3.684363 3.641781 2.878597 4.931033 6.029992 6.087178 5.694052 3.242901 7.258923 7.307178 6.737215 5.316845 7.017172 7.102525 0.000000 5.697348 4.394164 4.332751 5.686047 6.769796 6.774149 3.427897 6.143032 5.517985 4.107827 3.935234 3.075966 5.180499 6.345871 6.481678 6.087096 3.642038 7.763701 7.773964 7.223963 5.474936 7.304857 7.513727 1.090374 0.000000 6.732147 5.405329 5.182183 6.459410 7.637781 7.750179 4.102404 6.733824 5.917526 4.482386 3.948818 2.931106 5.027448 6.327007 6.687858 7.162016 4.706260 8.589608 8.773002 7.797126 5.104661 7.193397 7.757195 1.780963 1.089826 0.000000 5.810198 4.617873 4.873872 6.287674 7.222468 7.026891 4.202315 6.916443 6.431726 5.059905 5.005120 4.165285 6.264737 7.406895 7.475773 6.008674 3.693240 8.262538 7.955863 7.996677 6.558489 8.378581 8.484712 1.781066 1.089622 1.778807 0.000000 5.278123 3.988426 3.808781 5.090423 6.182175 6.257406 2.929081 5.520046 4.935839 3.597744 3.572057 2.889812 4.819683 5.876210 5.922596 5.754065 3.388713 7.144467 7.264897 6.580055 5.223103 6.852471 6.921072 1.776979 1.090217 1.780957 1.781090 0.000000 0.9009801 0.4489354 0.3006528 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= 421 RedAO= T EigKep= 2.93D-06 NBF= 421 NBsUse= 413 1.00D-06 EigRej= 9.99D-07 NBFU= 413 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 5 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 436 436 436 436 436 MxSgAt= 28 MxSgA2= 28. 1 open 1 1 1 -579.241861639066 -579.241861639 1 0.7761 5.768111537676e+02 -3.062920536194e+03 1.046800262975e+03 Using DIIS extrapolation, IDIIS= 1040. NGot= 10737418240 LenX= 10737025470 LenY= 10736834933 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. Fock matrices will be formed incrementally for 20 cycles. 0.7761 Using compressed storage, NAtomX= 28. Will process 29 centers per pass. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Minotr: UHF open shell wavefunction. IDoAtm=1111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.2706, EpsInf= 2.2533) 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. 8660 words used for storage of precomputed grid. Keep R1 and R2 ints in memory in canonical form, NReq=7932776796. 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= 88831 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Two-electron integral symmetry not used. MDV= 10737418240 using IRadAn= 1. Solving linear equations simultaneously, MaxMat= 0. There are 87 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 84 vectors produced by pass 0 Test12= 4.28D-14 1.15D-09 XBig12= 5.01D+02 9.85D+00. AX will form 84 AO Fock derivatives at one time. 84 vectors produced by pass 1 Test12= 4.28D-14 1.15D-09 XBig12= 4.62D+01 7.43D-01. 84 vectors produced by pass 2 Test12= 4.28D-14 1.15D-09 XBig12= 1.09D+00 2.71D-01. 84 vectors produced by pass 3 Test12= 4.28D-14 1.15D-09 XBig12= 1.51D-02 2.28D-02. 84 vectors produced by pass 4 Test12= 4.28D-14 1.15D-09 XBig12= 2.00D-04 1.73D-03. 84 vectors produced by pass 5 Test12= 4.28D-14 1.15D-09 XBig12= 1.91D-06 1.57D-04. 80 vectors produced by pass 6 Test12= 4.28D-14 1.15D-09 XBig12= 1.31D-08 9.25D-06. 45 vectors produced by pass 7 Test12= 4.28D-14 1.15D-09 XBig12= 8.31D-11 5.56D-07. 10 vectors produced by pass 8 Test12= 4.28D-14 1.15D-09 XBig12= 5.91D-13 4.49D-08. 3 vectors produced by pass 9 Test12= 4.28D-14 1.15D-09 XBig12= 4.60D-15 3.75D-09. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 642 with 87 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 223.69 Bohr**3. 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