Gaussian 09 GINC-KIMIK2035 CBGUSER 000130624 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 196.15989999999994 0 1 AuxInfo=1/0/N:16,15,9,14,13,11,7,4,12,10,2,8,6,3,5,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:32OCC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;;s3s6;s6;s2;s8;s5s10;s6;s8;s12s13;s10;s12;s2;s4;s4;s7;s9;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21915.inp" -scrdir="/scratch/" chk=000130624.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000130624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 11 12 12 13 13 14 15 15 15 16 16 16 4 5 3 4 9 17 5 7 18 19 11 7 8 12 20 10 13 21 22 23 11 15 24 14 16 14 25 26 27 28 29 30 31 32 1.432 1.3964 1.5024 1.518 1.5228 1.0984 1.4437 1.3384 1.0981 1.095 1.3388 1.4429 1.4763 1.3552 1.0861 1.3506 1.4583 1.0957 1.0949 1.0953 1.4604 1.5165 1.0918 1.4514 1.4908 1.3376 1.0766 1.0787 1.096 1.0916 1.0966 1.0955 1.0926 1.0952 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 3 3 3 4 4 9 2 2 5 1 1 1 2 2 18 1 1 3 7 7 8 3 3 6 6 6 10 2 2 2 21 21 22 8 8 11 5 5 10 6 6 14 8 8 14 12 12 13 10 10 10 27 27 28 12 12 12 30 30 31 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 4 9 17 9 17 17 5 7 7 2 18 19 18 19 19 3 11 11 8 12 12 6 20 20 10 13 13 21 22 23 22 23 23 11 15 15 10 24 24 14 16 16 14 25 25 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 104.9045 100.1581 117.6449 108.2112 111.7387 109.1517 109.4159 105.7076 125.6414 128.6396 106.0272 108.6618 109.0649 112.9615 111.7953 108.2233 110.9321 119.2501 129.8165 129.7455 124.1668 105.9867 126.6354 117.2803 116.0617 127.98 107.0631 124.9425 111.6124 111.0971 110.5503 107.9439 107.9294 107.5475 125.8134 123.1632 111.0053 130.7023 115.4116 113.8804 109.8787 131.3615 118.7554 107.5081 127.6066 124.8752 109.5539 124.5684 125.8768 110.2836 114.1834 110.3328 107.2469 108.3571 106.193 110.3318 113.0533 110.3697 107.0782 108.1948 107.6289 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 5 5 5 4 4 4 4 9 9 17 17 3 3 3 9 9 9 17 17 17 3 3 3 4 4 4 17 17 17 2 2 7 7 2 2 5 5 1 1 3 3 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 10 10 8 8 15 15 8 8 8 11 11 11 6 6 16 16 6 6 6 14 14 14 8 8 25 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 13 4 4 4 5 5 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 7 7 7 7 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 14 14 14 14 2 18 19 3 11 5 7 5 7 5 7 1 18 19 1 18 19 1 18 19 21 22 23 21 22 23 21 22 23 1 11 1 11 6 20 6 20 10 24 10 24 3 20 3 20 10 13 10 13 14 16 14 16 11 15 11 15 14 25 14 25 5 24 5 24 27 28 29 27 28 29 13 26 13 26 30 31 32 30 31 32 12 26 12 26 32.5534 -89.1439 153.0842 -17.0666 163.3014 23.6319 -155.2301 144.871 -33.9909 -90.5615 90.5765 -34.5696 84.33 -153.3126 -159.9436 -41.044 81.3134 78.9039 -162.1965 -39.8391 -51.8523 68.6811 -171.9946 63.1836 -176.2831 -56.9587 -175.8173 -55.284 64.0404 -5.2635 174.3185 173.5525 -6.8656 -179.5684 -1.3744 1.8342 -179.9718 -179.3438 -0.274 1.1037 -179.8265 6.5398 -171.6734 -177.6437 4.1431 -5.7496 175.5884 177.8503 -0.8117 -176.3191 2.8835 0.3359 179.5385 -2.661 179.0253 175.7785 -2.5352 1.0106 179.889 -177.7028 1.1756 5.7209 -173.3602 -175.7912 5.1277 113.959 -6.8696 -126.3696 -64.5762 174.5952 55.0952 0.3075 179.9859 -179.0098 0.6686 124.3508 4.4789 -116.1252 -56.5046 -176.3765 63.0194 -0.8159 179.511 -179.7328 0.5941 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 190 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7668 LenP2D= 25756. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.29D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 Using GEDIIS/GDIIS optimizer. local minimum Step number 32 out of a maximum of 190 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00073 0.00123 0.00222 0.00466 0.00986 0.01218 0.01547 0.01611 0.01745 0.01792 0.01886 0.02006 0.02058 0.02163 0.02265 0.02299 0.02414 0.02907 0.03459 0.04153 0.04703 0.04891 0.05549 0.05588 0.05655 0.06021 0.06946 0.07110 0.07248 0.07291 0.10816 0.11421 0.13206 0.14967 0.15494 0.15756 0.15953 0.16012 0.16018 0.16027 0.16049 0.16082 0.16100 0.16137 0.16208 0.16506 0.19520 0.20534 0.22887 0.23170 0.24176 0.24566 0.24766 0.25013 0.25893 0.28226 0.29475 0.29675 0.30762 0.30911 0.31505 0.32854 0.33624 0.33869 0.34014 0.34104 0.34176 0.34210 0.34232 0.34264 0.34337 0.34492 0.34555 0.34649 0.34853 0.34916 0.35537 0.36124 0.36266 0.36761 0.37171 0.38619 0.39732 0.41617 0.43205 0.51213 0.55724 0.56108 0.57447 0.60378 RFO step: Lambda=-4.67597962D-08. 1 2 0.00104830 0.00000065 0.00000062 0.00000052 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 2.83396 2.66689 2.90190 2.93056 2.92938 2.09071 2.68323 2.65351 2.08201 2.08906 2.66889 2.66073 2.84784 2.71391 2.07968 2.69363 2.69004 2.08852 2.08779 2.09025 2.67376 2.88272 2.07169 2.68459 2.85455 2.69441 2.06081 2.06647 2.08939 2.08964 2.08185 2.08573 2.09370 2.09346 1.87625 1.77655 1.95368 1.93894 1.96869 1.92273 1.90132 1.89845 2.16806 2.21518 1.85027 1.86266 1.86725 1.99149 1.96201 1.92165 1.94523 2.02325 2.31463 2.24069 2.16744 1.87500 2.24333 2.02145 2.01840 2.24489 1.85224 2.18606 1.93045 1.93416 1.93828 1.88075 1.89235 1.88603 2.21021 2.04710 2.02582 2.23843 1.99573 2.04900 1.87704 2.20654 2.19960 1.89956 2.19649 2.18713 1.92094 2.17447 2.18778 1.93456 1.93615 1.94716 1.86817 1.88763 1.88739 1.93043 1.95805 1.95692 1.87191 1.87264 1.86937 -0.33689 -2.46613 1.76035 0.16674 -2.98680 -0.27195 2.92473 1.83495 -1.25156 -2.31842 0.87826 0.36115 2.40583 -1.67321 -1.73522 0.30946 2.51360 2.41930 -1.81921 0.38494 -1.04617 1.03855 3.13504 0.94511 3.02983 -1.15686 3.08579 -1.11267 0.98382 0.07614 -3.05085 -3.12243 0.03377 3.07240 -0.06954 -0.00395 3.13731 3.13680 0.00293 -0.01991 3.12941 -0.02467 3.11726 3.12927 -0.01198 0.01420 -3.12803 -3.13809 0.00286 3.12961 -0.01188 -0.00184 3.13986 0.01499 -3.13871 -3.12585 0.00364 -0.00279 3.14051 3.13819 -0.00169 -0.01374 3.11992 3.13982 -0.00969 1.02681 -1.04614 3.13153 -2.12560 2.08464 -0.02087 0.00013 -3.14045 -3.14156 0.00104 3.13411 1.04487 -1.05965 -0.00736 -2.09661 2.08206 0.00175 -3.14087 -3.14154 -0.00097 -0.00002 0.00002 -0.00001 0.00000 0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00002 0.00000 0.00000 -0.00004 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 -0.00002 -0.00002 0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00003 -0.00002 0.00000 -0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00004 0.00003 -0.00001 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00002 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 -0.00002 -0.00001 0.00000 -0.00001 0.00000 -0.00001 -0.00001 -0.00001 -0.00001 0.00001 0.00001 0.00001 0.00000 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00013 -0.00011 0.00003 -0.00004 -0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00003 0.00000 -0.00002 -0.00012 0.00010 -0.00001 -0.00004 -0.00009 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00001 -0.00005 0.00001 0.00009 0.00000 0.00000 -0.00003 0.00006 0.00001 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0.00116 0.00102 0.00027 0.00013 -0.00008 -0.00006 0.00065 0.00066 0.00047 0.00021 0.00061 0.00034 -0.00006 0.00007 0.00016 -0.00019 -0.00006 0.00004 -0.00032 -0.00028 -0.00015 -0.00011 0.00061 0.00063 0.00062 0.00041 0.00043 0.00042 0.00025 0.00021 0.00023 0.00019 -0.00001 0.00011 -0.00004 0.00003 0.00007 -0.00001 0.00001 -0.00001 -0.00001 0.00000 -0.00006 0.00002 0.00012 -0.00007 0.00000 -0.00004 0.00007 -0.00001 0.00000 -0.00001 0.00003 0.00003 0.00000 0.00007 -0.00008 -0.00011 0.00001 -0.00001 0.00002 -0.00005 -0.00002 -0.00001 0.00001 0.00002 -0.00010 -0.00003 -0.00002 0.00002 -0.00008 0.00014 -0.00003 0.00002 -0.00006 0.00004 0.00004 -0.00003 -0.00001 0.00002 0.00001 -0.00004 0.00001 -0.00003 0.00001 -0.00008 0.00012 -0.00004 0.00001 -0.00005 0.00004 0.00001 -0.00003 0.00002 -0.00006 0.00006 -0.00003 0.00002 0.00001 -0.00001 0.00006 0.00002 -0.00008 -0.00006 0.00004 0.00002 0.00005 0.00006 -0.00011 0.00003 -0.00007 0.00004 -0.00001 -0.00002 0.00003 -0.00004 0.00007 -0.00010 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-0.00165 -0.00071 -0.00126 -0.00032 0.00073 0.00050 0.00036 0.00013 0.00138 0.00159 0.00027 0.00048 0.00015 -0.00010 0.00106 0.00081 0.00064 0.00032 0.00044 0.00012 0.00087 0.00092 0.00099 0.00105 0.00110 0.00118 -0.00028 -0.00039 -0.00005 -0.00017 0.00050 0.00055 0.00049 0.00022 0.00028 0.00021 0.00007 0.00019 0.00032 0.00044 2.83382 2.66690 2.90190 2.93054 2.92943 2.09067 2.68326 2.65348 2.08198 2.08909 2.66884 2.66074 2.84784 2.71394 2.07967 2.69356 2.69002 2.08851 2.08780 2.09025 2.67379 2.88274 2.07170 2.68461 2.85448 2.69439 2.06081 2.06646 2.08938 2.08966 2.08183 2.08572 2.09370 2.09348 1.87619 1.77650 1.95367 1.93900 1.96854 1.92288 1.90133 1.89839 2.16805 2.21525 1.85026 1.86271 1.86733 1.99149 1.96194 1.92163 1.94523 2.02333 2.31454 2.24069 2.16751 1.87494 2.24331 2.02143 2.01844 2.24486 1.85229 2.18603 1.93043 1.93426 1.93825 1.88074 1.89235 1.88599 2.21025 2.04702 2.02586 2.23844 1.99575 2.04897 1.87706 2.20662 2.19951 1.89954 2.19647 2.18718 1.92094 2.17455 2.18770 1.93452 1.93611 1.94715 1.86817 1.88776 1.88736 1.93039 1.95807 1.95698 1.87187 1.87262 1.86938 -0.33737 -2.46662 1.75982 0.16711 -2.98685 -0.27212 2.92465 1.83457 -1.25186 -2.31876 0.87800 0.36155 2.40628 -1.67286 -1.73471 0.31002 2.51407 2.41980 -1.81865 0.38539 -1.04634 1.03842 3.13490 0.94478 3.02954 -1.15716 3.08556 -1.11287 0.98361 0.07602 -3.05045 -3.12263 0.03407 3.07331 -0.06877 -0.00293 3.13817 3.13566 0.00210 -0.02158 3.12804 -0.02478 3.11730 3.12871 -0.01239 0.01255 -3.12874 -3.13936 0.00254 3.13034 -0.01138 -0.00147 3.13999 0.01637 -3.13712 -3.12558 0.00411 -0.00263 3.14041 3.13925 -0.00089 -0.01310 3.12025 3.14026 -0.00957 1.02767 -1.04522 3.13253 -2.12455 2.08574 -0.01969 -0.00015 -3.14085 3.14158 0.00087 3.13461 1.04542 -1.05917 -0.00714 -2.09633 2.08227 0.00182 -3.14068 -3.14122 -0.00053 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000044 0.000010 0.005516 0.001048 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.468670e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 1 1 2 2 2 2 3 3 4 4 5 6 6 6 7 8 8 9 9 9 10 10 11 12 12 13 13 14 15 15 15 16 16 16 4 5 3 4 9 17 5 7 18 19 11 7 8 12 20 10 13 21 22 23 11 15 24 14 16 14 25 26 27 28 29 30 31 32 1.4997 1.4113 1.5356 1.5508 1.5502 1.1064 1.4199 1.4042 1.1018 1.1055 1.4123 1.408 1.507 1.4361 1.1005 1.4254 1.4235 1.1052 1.1048 1.1061 1.4149 1.5255 1.0963 1.4206 1.5106 1.4258 1.0905 1.0935 1.1057 1.1058 1.1017 1.1037 1.1079 1.1078 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 4 3 3 3 4 4 9 2 2 5 1 1 1 2 2 18 1 1 3 7 7 8 3 3 6 6 6 10 2 2 2 21 21 22 8 8 11 5 5 10 6 6 14 8 8 14 12 12 13 10 10 10 27 27 28 12 12 12 30 30 31 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 15 15 15 16 16 16 16 16 16 5 4 9 17 9 17 17 5 7 7 2 18 19 18 19 19 3 11 11 8 12 12 6 20 20 10 13 13 21 22 23 22 23 23 11 15 15 10 24 24 14 16 16 14 25 25 13 26 26 27 28 29 28 29 29 30 31 32 31 32 32 107.5012 101.7888 111.9378 111.0931 112.7976 110.1643 108.9379 108.7734 124.2208 126.9207 106.0126 106.7226 106.9856 114.104 112.4151 110.1023 111.4535 115.9235 132.6184 128.382 124.1854 107.4296 128.5336 115.8207 115.6457 128.6227 106.1253 125.252 110.6064 110.8195 111.055 107.7588 108.4237 108.0617 126.6355 117.2903 116.0709 128.2524 114.347 117.3992 107.5463 126.4257 126.028 108.837 125.8497 125.3132 110.0615 124.5881 125.3504 110.8421 110.9335 111.5641 107.038 108.1534 108.1395 110.6053 112.188 112.1234 107.2525 107.2942 107.1073 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 5 5 5 4 4 4 4 9 9 17 17 3 3 3 9 9 9 17 17 17 3 3 3 4 4 4 17 17 17 2 2 7 7 2 2 5 5 1 1 3 3 8 8 12 12 7 7 12 12 7 7 8 8 6 6 13 13 6 6 10 10 8 8 15 15 8 8 8 11 11 11 6 6 16 16 6 6 6 14 14 14 8 8 25 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 8 8 8 8 8 8 8 8 10 10 10 10 10 10 10 10 10 10 12 12 12 12 12 12 12 12 12 12 13 13 13 4 4 4 5 5 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 9 9 9 9 9 9 9 9 9 5 5 5 5 7 7 7 7 11 11 11 11 7 7 7 7 8 8 8 8 12 12 12 12 10 10 10 10 13 13 13 13 11 11 11 11 15 15 15 15 15 15 14 14 14 14 16 16 16 16 16 16 14 14 14 2 18 19 3 11 5 7 5 7 5 7 1 18 19 1 18 19 1 18 19 21 22 23 21 22 23 21 22 23 1 11 1 11 6 20 6 20 10 24 10 24 3 20 3 20 10 13 10 13 14 16 14 16 11 15 11 15 14 25 14 25 5 24 5 24 27 28 29 27 28 29 13 26 13 26 30 31 32 30 31 32 12 26 12 -19.3024 -141.2986 100.8606 9.5533 -171.1312 -15.5815 167.5746 105.1347 -71.7092 -132.8354 50.3207 20.6924 137.8439 -95.8678 -99.421 17.7305 144.0188 138.6155 -104.233 22.0553 -59.9414 59.5044 179.6245 54.1507 173.5965 -66.2834 176.803 -63.7513 56.3689 4.3626 -174.8007 -178.9018 1.9348 176.0353 -3.9841 -0.2262 179.7544 179.7253 0.1678 -1.1405 179.302 -1.4133 178.6061 179.2941 -0.6865 0.8138 -179.2227 -179.7995 0.164 179.3136 -0.6807 -0.1052 179.9005 0.859 -179.8346 -179.0981 0.2084 -0.1598 179.938 179.8053 -0.0969 -0.7875 178.7585 179.8987 -0.5554 58.8317 -59.9393 179.4237 -121.7879 119.4412 -1.1958 0.0074 -179.9348 180.0017 0.0595 179.5715 59.8664 -60.7135 -0.4218 -120.1268 119.2933 0.1001 -179.9583 -179.9971 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,15,9,14,13,11,7,4,12,10,2,8,6,3,5,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:32OCC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;;s3s6;s6;s2;s8;s5s10;s6;s8;s12s13;s10;s12;s2;s4;s4;s7;s9;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.356989 0.000000 2.339778 1.502426 0.000000 1.432006 1.518025 2.316497 0.000000 1.396373 2.348615 1.443698 2.242573 0.000000 4.451191 3.887635 2.485562 4.737413 3.101260 0.000000 3.636300 2.528290 1.338437 3.587517 2.507750 1.442862 0.000000 4.507050 4.689814 3.188500 5.196240 3.126564 1.476261 2.642916 0.000000 3.700013 1.522785 2.588293 2.517063 3.684676 4.496711 3.082732 5.581810 0.000000 3.774815 4.624514 3.215682 4.766545 2.544651 2.541113 3.232065 1.350562 5.763295 0.000000 2.359893 3.666184 2.520288 3.496679 1.338781 3.114143 3.139211 2.503027 4.958769 1.460425 0.000000 5.792790 4.999802 3.719308 5.978401 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AuxInfo=1/0/N:16,15,9,14,13,11,7,4,12,10,2,8,6,3,5,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:32OCC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;;s3s6;s6;s2;s8;s5s10;s6;s8;s12s13;s10;s12;s2;s4;s4;s7;s9;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.436592 0.000000 2.339566 1.535618 0.000000 1.499665 1.550783 2.395020 0.000000 1.411257 2.403681 1.419903 2.348098 0.000000 4.507349 3.937806 2.533281 4.907519 3.134458 0.000000 3.695929 2.599066 1.404177 3.751824 2.526503 1.408000 0.000000 4.531049 4.751775 3.219661 5.349100 3.140099 1.507010 2.624593 0.000000 3.372576 1.550159 2.557301 2.582805 3.390876 4.568762 3.286876 5.455736 0.000000 3.755887 4.702264 3.250494 4.886080 2.543804 2.642822 3.271016 1.425407 5.490829 0.000000 2.393527 3.800382 2.593542 3.660297 1.412318 3.210686 3.220986 2.537842 4.671517 1.414892 0.000000 5.930785 5.105157 3.843658 6.226522 4.568446 1.436141 2.513419 2.372789 5.585411 3.763086 4.574327 0.000000 5.949248 6.074654 4.558897 6.757751 4.562968 2.342879 3.717009 1.423507 6.696150 2.529905 3.851752 2.332550 0.000000 6.640019 6.235573 4.831460 7.186722 5.229922 2.304525 3.660377 2.317325 6.751594 3.693656 4.844911 1.420626 1.425820 0.000000 4.854443 6.153320 4.747784 6.152180 3.860961 3.976639 4.775501 2.520474 6.910462 1.525472 2.495220 4.843078 2.952777 4.355144 0.000000 6.808993 5.468986 4.524609 6.800549 5.553574 2.630696 3.124641 3.846180 5.781800 5.192348 5.834490 1.510562 3.793204 2.612352 6.342950 0.000000 3.302400 1.106358 2.192031 2.193586 3.236574 4.259972 2.881043 5.262447 2.177205 5.385543 4.594777 5.253429 6.501646 6.488046 6.865162 5.381040 0.000000 2.100880 2.239272 3.296860 1.101755 3.188103 5.814634 4.636579 6.238026 2.661387 5.704651 4.419437 7.124706 7.650988 8.094744 6.900246 7.653095 2.877155 0.000000 2.107063 2.221362 2.973929 1.105484 2.917987 5.347538 4.226262 5.781779 3.474248 5.317819 4.119398 6.626535 7.161395 7.579946 6.536307 7.166124 2.386525 1.809195 0.000000 4.454447 2.762364 2.128145 4.169272 3.465152 2.129529 1.100518 3.560280 3.220776 4.351674 4.301709 2.698391 4.448366 4.057778 5.840179 2.724543 2.715781 4.979876 4.596139 0.000000 3.177203 2.197814 2.817326 2.798828 3.264111 4.732200 3.638900 5.375782 1.105197 5.237121 4.375771 5.827108 6.625451 6.843002 6.540560 6.217086 3.099790 2.693593 3.857127 3.818031 0.000000 4.216958 2.200235 2.816991 3.537670 3.909751 4.260745 3.048459 5.342545 1.104813 5.649482 5.082281 5.045959 6.436134 6.282192 7.102050 5.034621 2.550365 3.748909 4.349697 2.706637 1.785199 0.000000 3.983418 2.204201 3.520222 2.901177 4.285625 5.619011 4.289516 6.536213 1.106112 6.529218 5.616560 6.593751 7.785128 7.805812 7.934902 6.661030 2.506899 2.652183 3.655212 4.093165 1.793780 1.789376 0.000000 2.495936 4.461841 3.487274 3.955768 2.114975 4.297952 4.282236 3.486318 5.308059 2.152070 1.096293 5.639382 4.681672 5.801414 2.620079 6.925643 5.300441 4.562233 4.353687 5.345102 4.893361 5.864341 6.158247 0.000000 6.585863 6.994522 5.463250 7.541352 5.257483 3.404513 4.746051 2.243651 7.626932 2.898462 4.310781 3.378905 1.090531 2.240497 2.725443 4.789061 7.474858 8.413285 7.930557 5.524624 7.466561 7.421533 8.722103 4.953506 0.000000 7.733417 7.259028 5.890861 8.257720 6.323426 3.357589 4.664937 3.369700 7.720741 4.698582 5.907087 2.231085 2.243427 1.093529 5.173728 2.947451 7.455028 9.165144 8.635371 4.927689 7.829843 7.170638 8.759067 6.833522 2.688885 0.000000 5.570997 6.729752 5.312740 6.853915 4.539785 4.270296 5.197217 2.816870 7.287824 2.179390 3.243705 4.947824 2.905320 4.285727 1.105658 6.439814 7.492153 7.536137 7.356450 6.211554 6.827685 7.378217 8.343168 3.409177 2.476889 4.986313 0.000000 5.551326 6.760752 5.317524 6.781053 4.529217 4.279571 5.208846 2.826062 7.655353 2.180642 3.230477 4.958650 2.918829 4.298178 1.105789 6.450129 7.347083 7.616819 7.022727 6.229294 7.398468 7.808374 8.677587 3.381787 2.491491 4.999214 1.778123 0.000000 4.678163 6.362871 5.100250 6.096700 3.970294 4.815685 5.402475 3.453497 7.133506 2.185424 2.564174 5.820844 4.043452 5.432101 1.101665 7.299221 7.142434 6.746341 6.457214 6.497840 6.676664 7.477254 8.092477 2.209295 3.809350 6.272141 1.787499 1.787448 0.000000 7.853496 6.572194 5.597539 7.894964 6.561240 3.516008 4.193558 4.508697 6.847077 5.916773 6.714605 2.161827 4.114694 2.737040 6.907393 1.103722 6.471411 8.751392 8.247663 3.826650 7.251954 6.056508 7.717969 7.789884 4.972823 2.634608 6.901861 6.914822 7.926900 0.000000 6.791785 5.236007 4.485911 6.672413 5.622629 2.989230 3.161435 4.302343 5.258946 5.559411 6.054655 2.184811 4.416526 3.346400 6.787542 1.107940 5.189121 7.409218 7.157171 2.564094 5.684404 4.378339 6.089452 7.142900 5.428337 3.717313 6.816837 7.053978 7.689625 1.780756 0.000000 6.784881 5.284162 4.496428 6.607886 5.620197 2.993252 3.178635 4.302223 5.766479 5.559306 6.051532 2.183912 4.413270 3.341116 6.786358 1.107812 4.984911 7.503091 6.823804 2.602315 6.368041 5.076391 6.550518 7.135377 5.423903 3.709568 7.042620 6.822731 7.691040 1.781130 1.782381 0.000000 0.7936549 0.4192949 0.2861485 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7646 LenP2D= 25616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.37D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -655.170876449038 -655.277285724576 -0.106409275538 -655.295600493615 -0.018314769040 -654.737606796405 0.557993697211 -655.430134198063 -0.692527401658 -655.474926702486 -0.044792504423 -655.480027395741 -0.005100693256 -655.480414757581 -0.000387361839 -655.480496438740 -0.000081681159 -655.480507329890 -0.000010891150 -655.480548601543 -0.000041271653 -655.480548535728 0.000000065815 -655.480548912726 -0.000000376997 -655.480548985869 -0.000000073144 -655.480549034535 -0.000000048665 -655.480549036412 -0.000000001877 -655.480549036500 -0.000000000088 -655.480549036500 0.000000000000 -655.480549036495 0.000000000004 -655.480549036 19 6.533547055063e+02 -3.634928946916e+03 1.270887376112e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -5.02219761e-01 4.99345722e-01 5.81621080e-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 29 30 31 32 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.005004575 -0.024183665 -0.004559614 -0.005833603 0.010634183 0.004823119 -0.028518114 -0.017543174 0.001584288 -0.034130194 0.013067931 -0.000097505 -0.001434263 0.025300676 -0.003044390 -0.034410950 -0.004135558 -0.003385979 0.042248214 0.003201665 0.000587731 0.023216034 0.005183420 0.000029176 0.002017051 0.003285377 -0.001841321 -0.039304886 -0.036711208 -0.001353478 0.037884755 -0.035747469 0.002649896 0.048532926 0.034014963 0.002505636 -0.020266518 -0.044199035 -0.001834866 0.005688335 0.046754128 0.000701546 0.007011700 0.002602415 -0.001223731 -0.008026987 0.003121817 -0.000036518 -0.004154204 0.000130683 -0.007361854 0.001510290 0.004529903 0.007268330 -0.005141216 -0.004008558 -0.001204719 0.000515883 0.008133796 0.000980411 0.002325066 -0.000549616 0.005774251 0.002460438 0.005881311 -0.002448345 -0.006505950 0.002116429 -0.000847222 -0.002963142 -0.004152398 -0.000267137 0.002430028 -0.009981287 0.000258542 0.008788496 0.005814480 0.000737954 -0.002866351 -0.004344063 0.004711711 0.006079906 0.002811764 0.000435937 -0.004629103 -0.003739807 -0.002749402 0.004601795 0.003583656 0.004455369 -0.006628516 0.004713614 -0.000228665 0.004498503 0.004413626 -0.005019150 0.048532926 0.015245436 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -655.510995243556 -655.511049402749 -0.000054159193 -655.511049114778 0.000000287971 -655.511046912387 0.000002202390 -655.511045847352 0.000001065035 -655.511047248184 -0.000001400832 -655.511047249109 -0.000000000925 -655.511047307139 -0.000000058030 -655.511047307481 -0.000000000342 -655.511047307544 -0.000000000063 -655.511047307536 0.000000000008 -655.511047307550 -0.000000000014 -655.511047308 12 6.521352552245e+02 -3.603935701811e+03 1.256148012174e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=175378598. IVT= 131510 IEndB= 131510 NGot= 939524096 MDV= 767739931 LenX= 767739931 LenY= 767702626 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.796115 -9.970585 -9.957299 -9.928524 -9.925996 -9.916332 -9.914503 -9.902244 -9.898979 -9.896960 -9.895207 -9.889631 -9.888496 -9.884698 -9.884450 -9.877242 -0.977274 -0.786070 -0.751800 -0.739870 -0.708712 -0.666493 -0.661367 -0.628047 -0.622150 -0.595762 -0.568668 -0.537926 -0.534380 -0.483264 -0.475191 -0.458695 -0.437497 -0.428002 -0.407319 -0.398957 -0.385355 -0.374422 -0.371323 -0.363914 -0.362109 -0.359307 -0.346427 -0.334837 -0.333200 -0.327541 -0.319904 -0.317734 -0.309463 -0.302910 -0.297749 -0.287578 -0.282898 -0.249743 -0.237574 -0.182871 -0.158794 -0.081318 -0.059271 0.040712 0.049638 0.075134 0.078467 0.084510 0.095096 0.100241 0.103127 0.107519 0.115975 0.128896 0.134542 0.138822 0.146419 0.155180 0.159717 0.162567 0.164393 0.167890 0.170902 0.174523 0.187157 0.189686 0.194523 0.205936 0.209437 0.220473 0.234003 0.244678 0.248661 0.250496 0.257819 0.259347 0.267534 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C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 H 1S 2S 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 1 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|2 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|3 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|4 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|7 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|8 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|9 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|10 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|11 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|12 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 H 1S|2S|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13241 0.85926 0.95302 0.91024 0.98791 1.14226 1.27400 0.20676 0.34449 0.44189 1.17431 0.81408 0.72154 0.62399 0.84663 0.88725 0.89520 0.07636 0.09260 0.12918 1.17430 0.81388 0.74367 0.42932 0.90632 0.88310 0.82788 -0.08830 -0.21891 0.23328 1.17446 0.81407 0.74809 0.64936 0.88248 0.74054 0.95013 0.11913 0.06657 0.20737 1.17452 0.81370 0.78003 0.35932 0.77491 0.95064 0.78684 0.00839 -0.12083 0.18951 1.17435 0.81375 0.74913 0.46806 0.92056 0.88917 0.79324 -0.03611 -0.23283 0.20830 1.17438 0.81380 0.75102 0.60842 0.93529 0.94128 0.73601 0.19240 0.21504 0.24483 1.17434 0.81379 0.74800 0.47911 0.91429 0.88726 0.80348 -0.09740 -0.18978 0.21846 1.17427 0.81429 0.72672 0.69474 0.91792 0.91140 0.87141 0.22838 0.22103 0.14969 1.17447 0.81380 0.76143 0.42863 0.92107 0.91111 0.71563 -0.10531 -0.21863 0.19613 1.17428 0.81401 0.74382 0.55017 0.91095 0.91921 0.81682 0.21185 0.23817 0.27524 1.17435 0.81398 0.74774 0.39788 0.89969 0.89134 0.79793 -0.06705 -0.08864 0.23387 1.17434 0.81408 0.74435 0.56847 0.90796 0.91955 0.79608 0.12083 0.14706 0.28425 1.17443 0.81406 0.75363 0.56096 0.93393 0.90492 0.75717 0.18199 0.09637 0.26075 1.17419 0.81427 0.72323 0.73869 0.92876 0.87858 0.92578 0.23497 0.18464 0.22555 1.17418 0.81431 0.72141 0.72214 0.93118 0.88165 0.91921 0.27464 0.17165 0.21744 0.51469 0.24666 0.51488 0.25601 0.51521 0.26067 0.51657 0.24491 0.50922 0.25474 0.51079 0.26240 0.51098 0.27146 0.51199 0.25277 0.51691 0.23523 0.51649 0.24463 0.50735 0.25455 0.50726 0.25447 0.51387 0.24830 0.51101 0.25330 0.50886 0.26632 0.50880 0.26443 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.252232 -0.261159 0.295446 -0.352193 0.282961 0.252377 -0.612460 0.248446 -0.709864 0.401659 -0.654523 0.198904 -0.476969 -0.438203 -0.828664 -0.827821 0.238656 0.229112 0.224114 0.238519 0.236042 0.226806 0.217556 0.235239 0.247860 0.238888 0.238109 0.238278 0.237833 0.235693 0.224824 0.226766 0.00000 -7.29066266e-01 5.32462654e-01 -1.37173340e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -1.8531 1.3534 -0.3487 2.3210 -86.2741 -86.9472 -98.2995 -7.3630 2.3749 -1.9079 4.2328 3.5598 -7.7926 -7.3630 2.3749 -1.9079 -18.4263 -23.3908 -0.5232 17.0259 13.3514 -5.2752 -10.3931 -5.4716 1.6250 -1.6980 -2988.7037 -1736.2484 -229.8326 -39.5307 35.7473 -5.3221 27.7411 13.5504 36.8051 -828.6319 -594.6305 -344.2107 4.2734 2.0222 -2.9440 0 -655.5110473 3.96E-9 1.588E-5 3.1469721,2.6466111,-5.7935832,-5.474247,1.7656961,-1.4184671 C01 [X(C15H16O1)] -0.7290663 0.5324627 -0.1371733 @ -0.000039728 0.000014133 -0.000010890 0.000018583 -0.000003697 -0.000067188 0.000004479 -0.000009965 0.000017486 0.000013261 -0.000028995 0.000032758 0.000022976 -0.000003520 -0.000021191 -0.000011715 0.000037725 0.000003962 0.000001088 -0.000004178 -0.000007650 0.000009687 -0.000051575 -0.000024397 -0.000007461 0.000003126 0.000020700 0.000005958 0.000036068 -0.000010163 -0.000023067 0.000014436 0.000010411 -0.000019839 0.000009384 0.000011910 0.000007528 0.000019357 -0.000016335 0.000001560 -0.000017211 0.000007218 0.000010616 -0.000015586 0.000030124 0.000011943 -0.000029953 0.000013113 0.000004307 0.000004984 0.000015519 0.000004008 0.000006366 -0.000009569 -0.000004184 0.000008077 -0.000006288 -0.000006535 0.000001308 0.000016480 0.000000429 0.000001369 -0.000004275 -0.000001523 0.000004011 0.000004625 0.000002676 0.000005139 -0.000002913 -0.000002333 0.000003711 0.000016475 -0.000007097 -0.000013465 0.000005811 -0.000001089 -0.000010131 -0.000007859 -0.000001815 0.000005941 -0.000002722 0.000003444 0.000003841 -0.000006639 -0.000001821 0.000005941 -0.000008102 -0.000002296 -0.000003359 0.000002019 0.000005324 0.000002559 0.000001923 0.000002634 0.000004160 -0.000004352 196.15989999999994 AuxInfo=1/0/N:16,15,9,14,13,11,7,4,12,10,2,8,6,3,5,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:32OCC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;;s3s6;s6;s2;s8;s5s10;s6;s8;s12s13;s10;s12;s2;s4;s4;s7;s9;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2026 CBGUSER 000130624 EM64L-G09RevD.01 17-Jul-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C15H16O)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 196.15989999999994 0 1 AuxInfo=1/0/N:16,15,9,14,13,11,7,4,12,10,2,8,6,3,5,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:32OCC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;;s3s6;s6;s2;s8;s5s10;s6;s8;s12s13;s10;s12;s2;s4;s4;s7;s9;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-29819.inp" -scrdir="/scratch/" chk=000130624-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000130624 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. 3.00e-01 1.00e-07 1.00e-07 2 2 Search for a local minimum. |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000102 0.000027 0.032059 0.009605 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.083183e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1040.1413645126 192 448 192 57 57 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,15,9,14,13,11,7,4,12,10,2,8,6,3,5,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:32OCC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;;s3s6;s6;s2;s8;s5s10;s6;s8;s12s13;s10;s12;s2;s4;s4;s7;s9;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.436593 0.000000 2.339566 1.535618 0.000000 1.499666 1.550783 2.395020 0.000000 1.411257 2.403681 1.419903 2.348099 0.000000 4.507349 3.937805 2.533281 4.907518 3.134457 0.000000 3.695928 2.599066 1.404176 3.751823 2.526502 1.408000 0.000000 4.531049 4.751775 3.219660 5.349100 3.140098 1.507010 2.624593 0.000000 3.372577 1.550159 2.557301 2.582805 3.390877 4.568761 3.286875 5.455735 0.000000 3.755887 4.702263 3.250494 4.886080 2.543803 2.642822 3.271016 1.425407 5.490829 0.000000 2.393527 3.800382 2.593543 3.660297 1.412317 3.210686 3.220986 2.537842 4.671517 1.414893 0.000000 5.930784 5.105156 3.843658 6.226522 4.568446 1.436141 2.513419 2.372789 5.585410 3.763085 4.574327 0.000000 5.949248 6.074654 4.558897 6.757752 4.562968 2.342879 3.717009 1.423507 6.696150 2.529905 3.851752 2.332550 0.000000 6.640019 6.235573 4.831460 7.186723 5.229922 2.304526 3.660377 2.317326 6.751593 3.693656 4.844912 1.420627 1.425820 0.000000 4.854442 6.153320 4.747784 6.152180 3.860960 3.976640 4.775501 2.520474 6.910462 1.525472 2.495220 4.843078 2.952778 4.355145 0.000000 6.808993 5.468986 4.524609 6.800549 5.553574 2.630696 3.124642 3.846181 5.781799 5.192348 5.834491 1.510562 3.793204 2.612352 6.342950 0.000000 3.302400 1.106358 2.192031 2.193586 3.236574 4.259971 2.881042 5.262446 2.177205 5.385543 4.594777 5.253429 6.501645 6.488046 6.865161 5.381040 0.000000 2.100881 2.239273 3.296860 1.101755 3.188103 5.814633 4.636579 6.238026 2.661387 5.704651 4.419437 7.124706 7.650988 8.094745 6.900246 7.653096 2.877156 0.000000 2.107063 2.221362 2.973929 1.105484 2.917987 5.347538 4.226261 5.781779 3.474248 5.317819 4.119398 6.626534 7.161394 7.579946 6.536306 7.166124 2.386524 1.809196 0.000000 4.454448 2.762365 2.128145 4.169272 3.465152 2.129528 1.100519 3.560280 3.220776 4.351674 4.301710 2.698390 4.448366 4.057778 5.840179 2.724543 2.715781 4.979877 4.596139 0.000000 3.177204 2.197813 2.817326 2.798828 3.264111 4.732200 3.638900 5.375782 1.105198 5.237121 4.375771 5.827108 6.625451 6.843003 6.540560 6.217086 3.099789 2.693592 3.857126 3.818031 0.000000 4.216959 2.200235 2.816992 3.537670 3.909751 4.260745 3.048459 5.342546 1.104813 5.649482 5.082281 5.045959 6.436134 6.282192 7.102050 5.034622 2.550366 3.748909 4.349697 2.706638 1.785199 0.000000 3.983419 2.204202 3.520222 2.901177 4.285626 5.619011 4.289516 6.536213 1.106112 6.529219 5.616561 6.593751 7.785129 7.805813 7.934902 6.661030 2.506900 2.652183 3.655212 4.093165 1.793780 1.789376 0.000000 2.495935 4.461841 3.487275 3.955768 2.114975 4.297952 4.282235 3.486318 5.308059 2.152071 1.096293 5.639382 4.681673 5.801415 2.620079 6.925644 5.300441 4.562234 4.353687 5.345102 4.893362 5.864342 6.158248 0.000000 6.585863 6.994522 5.463250 7.541352 5.257482 3.404513 4.746051 2.243651 7.626933 2.898462 4.310781 3.378906 1.090532 2.240497 2.725444 4.789062 7.474858 8.413285 7.930557 5.524624 7.466562 7.421534 8.722104 4.953507 0.000000 7.733416 7.259028 5.890861 8.257720 6.323425 3.357589 4.664937 3.369700 7.720740 4.698581 5.907087 2.231084 2.243427 1.093528 5.173729 2.947450 7.455027 9.165144 8.635370 4.927688 7.829843 7.170638 8.759067 6.833523 2.688885 0.000000 5.570997 6.729753 5.312740 6.853916 4.539785 4.270297 5.197217 2.816870 7.287825 2.179390 3.243705 4.947824 2.905320 4.285727 1.105658 6.439814 7.492153 7.536138 7.356450 6.211554 6.827686 7.378217 8.343169 3.409178 2.476889 4.986313 0.000000 5.551326 6.760752 5.317524 6.781053 4.529216 4.279572 5.208846 2.826062 7.655354 2.180642 3.230477 4.958651 2.918830 4.298179 1.105789 6.450130 7.347083 7.616819 7.022727 6.229294 7.398469 7.808375 8.677588 3.381788 2.491492 4.999214 1.778123 0.000000 4.678163 6.362871 5.100251 6.096700 3.970293 4.815686 5.402475 3.453498 7.133506 2.185425 2.564174 5.820845 4.043453 5.432102 1.101665 7.299222 7.142434 6.746341 6.457214 6.497840 6.676665 7.477254 8.092478 2.209296 3.809350 6.272141 1.787500 1.787448 0.000000 7.853497 6.572194 5.597539 7.894965 6.561240 3.516008 4.193559 4.508697 6.847077 5.916773 6.714605 2.161828 4.114694 2.737040 6.907393 1.103722 6.471411 8.751393 8.247663 3.826650 7.251955 6.056509 7.717969 7.789885 4.972823 2.634608 6.901861 6.914822 7.926901 0.000000 6.791785 5.236007 4.485911 6.672413 5.622629 2.989230 3.161436 4.302343 5.258946 5.559411 6.054656 2.184811 4.416525 3.346400 6.787542 1.107940 5.189121 7.409219 7.157170 2.564094 5.684405 4.378339 6.089452 7.142901 5.428337 3.717312 6.816837 7.053979 7.689626 1.780756 0.000000 6.784881 5.284162 4.496428 6.607886 5.620197 2.993252 3.178636 4.302223 5.766479 5.559306 6.051533 2.183912 4.413270 3.341116 6.786358 1.107812 4.984911 7.503092 6.823804 2.602316 6.368041 5.076392 6.550519 7.135377 5.423903 3.709568 7.042620 6.822731 7.691041 1.781130 1.782380 0.000000 C15H16O C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 196.15989999999994 AuxInfo=1/0/N:16,15,9,14,13,11,7,4,12,10,2,8,6,3,5,1/CRV:4.3,5.3,6.3,7.3,9.3,10.3,12.3,13.3,14.3,15.3/rA:32OCC3CC3C3C3C3CC3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;s2;s1s2;s1s3;;s3s6;s6;s2;s8;s5s10;s6;s8;s12s13;s10;s12;s2;s4;s4;s7;s9;s9;s9;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7936548 0.4192950 0.2861485 NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8256 NPrTT= 42000 LenC2= 7646 LenP2D= 25616. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 192 RedAO= T EigKep= 1.37D-04 NBF= 192 NBsUse= 192 1.00D-06 EigRej= -1.00D+00 NBFU= 192 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= 189 189 189 189 189 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -655.222698346155 -655.312705813389 -0.090007467234 -655.218695571400 0.094010241989 -655.067626875909 0.151068695492 -655.496602346822 -0.428975470913 -655.505624750882 -0.009022404060 -655.510736726171 -0.005111975289 -655.510997050206 -0.000260324035 -655.511015299535 -0.000018249329 -655.511018277793 -0.000002978258 -655.511046859362 -0.000028581569 -655.511046775952 0.000000083411 -655.511046951440 -0.000000175489 -655.511047186131 -0.000000234690 -655.511047270674 -0.000000084543 -655.511047273958 -0.000000003284 -655.511047273962 -0.000000000004 -655.511047274019 -0.000000000057 -655.511047274023 -0.000000000004 -655.511047274 19 6.521352188165e+02 -3.603935505670e+03 1.256147875067e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=175378918. IVT= 131830 IEndB= 131830 NGot= 939524096 MDV= 767739611 LenX= 767739611 LenY= 767702306 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523580 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=175256499. 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= 18528 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 7.77D-15 1.01D-09 XBig12= 1.32D+03 2.44D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 7.77D-15 1.01D-09 XBig12= 4.74D+02 3.04D+00. 96 vectors produced by pass 2 Test12= 7.77D-15 1.01D-09 XBig12= 2.02D+00 1.14D-01. 96 vectors produced by pass 3 Test12= 7.77D-15 1.01D-09 XBig12= 6.64D-04 2.08D-03. 61 vectors produced by pass 4 Test12= 7.77D-15 1.01D-09 XBig12= 1.04D-07 2.77D-05. 7 vectors produced by pass 5 Test12= 7.77D-15 1.01D-09 XBig12= 9.65D-12 3.79D-07. 2 vectors produced by pass 6 Test12= 7.77D-15 1.01D-09 XBig12= 2.95D-15 4.93D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 454 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 183.27 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 268.387 10.180 191.715 -5.934 3.551 89.716 691.600 89.143 399.034 -24.200 13.167 143.729 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2016S 2017-07-17T07:31:14.000+02:00 -18.79612 -9.97058 -9.95730 -9.92853 -9.92600 -9.91633 -9.91450 -9.90225 -9.89898 -9.89696 -9.89521 -9.88963 -9.88850 -9.88470 -9.88445 -9.87724 -0.97728 -0.78607 -0.75180 -0.73987 -0.70871 -0.66649 -0.66137 -0.62805 -0.62215 -0.59576 -0.56867 -0.53793 -0.53438 -0.48326 -0.47519 -0.45869 -0.43750 -0.42800 -0.40732 -0.39896 -0.38536 -0.37442 -0.37132 -0.36392 -0.36211 -0.35931 -0.34643 -0.33484 -0.33320 -0.32754 -0.31991 -0.31774 -0.30946 -0.30291 -0.29775 -0.28758 -0.28290 -0.24974 -0.23758 -0.18287 -0.15879 -0.08132 -0.05927 0.04071 0.04964 0.07513 0.07846 0.08451 0.09509 0.10024 0.10312 0.10752 0.11597 0.12890 0.13454 0.13882 0.14642 0.15517 0.15971 0.16256 0.16439 0.16789 0.17090 0.17452 0.18715 0.18969 0.19452 0.20593 0.20943 0.22047 0.23399 0.24467 0.24865 0.25049 0.25781 0.25934 0.26753 0.27278 0.28347 0.28874 0.29708 0.30447 0.30769 0.32080 0.32723 0.33509 0.34714 0.34862 0.36129 0.36623 0.36937 0.37769 0.37914 0.38982 0.39927 0.40537 0.40779 0.41116 0.41955 0.43026 0.44388 0.44757 0.45030 0.47000 0.47699 0.48365 0.49449 0.50249 0.52626 0.53044 0.54214 0.55395 0.58447 0.58508 0.60865 0.61803 0.63908 0.65747 0.66922 0.69529 0.71564 0.75962 0.81154 0.82094 0.84615 0.84979 0.85486 0.89498 0.90870 0.93104 0.94223 0.96414 0.97572 0.98013 0.99514 1.01548 1.03169 1.04061 1.06885 1.07576 1.08475 1.08963 1.09450 1.10269 1.10956 1.13147 1.13910 1.15476 1.16950 1.19341 1.23860 1.24538 1.28409 1.30908 1.33521 1.35490 1.41297 1.42568 1.42950 1.77926 22.29957 22.49949 22.51900 22.56783 22.58463 22.59910 22.62328 22.63541 22.65808 22.66275 22.70469 22.73639 22.78221 22.78905 22.81970 41.55508 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.252240 -0.261179 0.295466 -0.352194 0.283021 0.252216 -0.612493 0.248627 -0.709910 0.401642 -0.654531 0.198906 -0.476986 -0.438210 -0.828655 -0.827805 0.238648 0.229113 0.224121 0.238529 0.236052 0.226822 0.217573 0.235255 0.247839 0.238880 0.238108 0.238276 0.237836 0.235690 0.224825 0.226761 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O C C C C C C C C C C C C C C C -0.252240 -0.022531 0.295466 0.101040 0.283021 0.252216 -0.373964 0.248627 -0.029464 0.401642 -0.419276 0.198906 -0.229147 -0.199330 -0.114436 -0.140529 0.00000 7.32030183e-01 -5.34364114e-01 -1.12242962e-01 2.68386687e+02 1.01795264e+01 1.91714568e+02 -5.93372143e+00 3.55088216e+00 8.97163172e+01 -7.6251 -5.3657 -2.7646 -0.0004 0.0004 0.0005 58.8675 81.5657 100.1250 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 58.7682 81.5539 100.1154 111.5765 122.9171 126.8652 182.1304 209.3356 235.1434 250.5312 272.8738 280.5371 317.0681 335.6790 377.9448 385.9311 401.8429 458.4490 508.3355 544.2039 581.0358 623.8486 651.4513 688.9356 703.5494 724.0484 741.7087 756.8778 788.5572 797.5490 867.6356 870.9991 891.6860 893.7504 937.2139 940.0398 942.5436 962.9816 984.6657 1027.6049 1035.7108 1039.3562 1048.7767 1072.8986 1093.8974 1103.7546 1125.6408 1169.6125 1195.9892 1208.9418 1233.8357 1258.6882 1296.6394 1311.5523 1315.4106 1341.2266 1352.9559 1380.1345 1388.4936 1392.9474 1399.2807 1426.0425 1461.4568 1466.9715 1469.6590 1471.7314 1475.8109 1479.2595 1482.6434 1485.6866 1532.9797 1556.0815 1583.4154 1626.9194 2960.2672 2976.4470 2983.1471 3000.5632 3018.0714 3029.1561 3062.3774 3073.6744 3075.0577 3082.4319 3086.1366 3096.7525 3097.7816 3132.3844 3164.2719 3199.8359 2.9861 2.5202 1.2456 2.1371 3.1175 1.2764 2.9720 3.3666 1.2522 3.1685 2.4509 3.7072 3.0154 5.9240 3.3531 3.2044 3.2831 3.6301 4.0384 3.4687 3.8323 3.2734 4.8033 4.4890 5.6400 3.6284 2.7797 5.7335 4.0860 1.5741 1.7089 1.8492 4.6351 1.3917 1.7459 1.9491 1.4432 3.2756 1.7308 1.6384 1.4951 1.5682 1.3233 2.5459 2.1568 2.3152 1.8257 2.3874 1.3164 1.5044 2.3040 2.2116 1.6966 1.5696 2.8872 1.4824 2.5112 2.1202 1.2147 1.2155 1.4096 3.5763 2.1515 1.0485 1.0854 1.0467 1.0582 1.2455 1.1258 1.3504 4.4459 5.5912 8.8613 7.5392 1.0382 1.0352 1.0372 1.0763 1.0715 1.0976 1.0971 1.1000 1.0963 1.0994 1.0894 1.0991 1.1051 1.0880 1.0918 1.1000 0.0061 0.0099 0.0074 0.0157 0.0278 0.0121 0.0581 0.0869 0.0408 0.1172 0.1075 0.1719 0.1786 0.3933 0.2822 0.2812 0.3124 0.4495 0.6148 0.6053 0.7623 0.7506 1.2010 1.2553 1.6448 1.1207 0.9010 1.9352 1.4970 0.5899 0.7580 0.8266 2.1714 0.6550 0.9035 1.0148 0.7554 1.7897 0.9887 1.0193 0.9449 0.9981 0.8576 1.7267 1.5206 1.6618 1.3629 1.9242 1.1094 1.2955 2.0666 2.0644 1.6806 1.5908 2.9434 1.5711 2.7083 2.3794 1.3797 1.3896 1.6262 4.2850 2.7075 1.3294 1.3812 1.3358 1.3579 1.6058 1.4580 1.7561 6.1558 7.9766 13.0899 11.7573 5.3602 5.4036 5.4382 5.7094 5.7506 5.9338 6.0619 6.1229 6.1079 6.1543 6.1130 6.2102 6.2480 6.2896 6.4409 6.6360 0.1675 0.3152 2.6610 4.2474 1.2876 0.3571 0.8763 0.5279 0.9372 4.0387 2.2274 1.3476 0.2148 0.6266 3.2953 1.0972 2.8954 1.8168 0.7984 0.9304 2.8093 0.7517 0.3212 4.9405 28.6610 0.5792 11.0554 0.8581 8.7587 40.8730 17.6699 21.0156 29.5649 0.2647 3.6234 11.1454 7.7564 69.6934 3.0961 2.5057 3.4246 7.3791 13.7718 46.2300 37.1215 35.3924 14.1908 47.1364 10.0478 2.6617 43.6994 30.1817 3.8151 1.9388 0.6312 8.1524 11.4080 46.4664 14.3642 25.3128 10.9744 29.4537 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