Gaussian 09 GINC-KIMIK2077 CBGUSER 000266864 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInputnosymm 260.20209999999986 0 1 AuxInfo=1/0/N:21,17,13,14,10,11,6,7,8,9,19,20,15,16,4,3,18,5,12,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3;s3;s5s6;s5s7;s4;s4;s1;s10;s11;s12;s12;s13s14;s2;s15s18;s16s18;s2;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27929.inp" -scrdir="/scratch/" chk=000266864.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000266864 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 (Enter /mnt/data/applications/G09/g09/l101.exe) Initialization pass. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 5 12 18 21 4 6 7 10 11 8 9 8 22 9 23 24 25 13 26 14 27 15 16 17 28 17 29 19 30 20 31 32 19 20 33 34 35 36 37 1.3889 1.4056 1.3775 1.4479 1.4779 1.4029 1.4083 1.4044 1.4044 1.3987 1.4073 1.397 1.0907 1.3908 1.0908 1.0869 1.0877 1.397 1.0885 1.3971 1.0886 1.3961 1.4054 1.3987 1.0887 1.3987 1.0888 1.3985 1.0894 1.3879 1.0898 1.0878 1.4011 1.4141 1.0854 1.0888 1.0937 1.0936 1.0983 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 18 4 4 6 3 3 10 1 1 8 3 3 8 3 3 9 5 5 6 5 5 7 4 4 13 4 4 14 1 1 15 10 10 17 11 11 17 12 12 19 12 12 20 13 13 14 2 2 19 15 15 18 16 16 18 2 2 2 35 35 36 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 12 21 6 7 7 10 11 11 8 9 9 8 22 22 9 23 23 6 24 24 7 25 25 13 26 26 14 27 27 15 16 16 17 28 28 17 29 29 19 30 30 20 31 31 14 32 32 19 20 20 18 33 33 18 34 34 35 36 37 36 37 37 118.2857 117.8773 120.2294 120.0205 119.75 120.1646 120.1696 119.6658 124.8564 112.8321 122.296 120.7276 119.7614 119.5105 120.5994 119.6195 119.7804 118.266 121.1535 120.5785 118.3606 119.7761 121.863 120.0127 119.8672 120.1187 120.0126 119.8639 120.1216 120.7632 116.1459 122.8136 120.2244 119.8312 119.9444 120.2244 119.8292 119.9464 118.7849 120.3264 120.8879 118.56 119.8236 121.6135 119.8601 120.0701 120.0698 125.5722 112.2987 122.1289 118.7476 119.6822 121.5695 118.9633 121.6781 119.3586 110.3986 110.3823 101.6679 112.0602 110.9268 110.9466 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 12 12 5 5 21 21 18 18 18 6 6 7 7 4 4 7 7 4 4 6 6 3 3 11 11 3 3 10 10 1 1 9 9 1 1 8 8 3 3 22 22 3 3 23 23 4 4 26 26 4 4 27 27 1 1 16 16 1 1 15 15 10 10 28 28 11 11 29 29 12 12 30 30 12 12 31 31 2 2 20 20 2 2 19 19 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 18 5 5 12 12 18 18 21 21 21 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 20 8 9 15 16 19 20 35 36 37 10 11 10 11 8 22 8 22 9 23 9 23 13 26 13 26 14 27 14 27 6 24 6 24 7 25 7 25 5 24 5 24 5 25 5 25 17 28 17 28 17 29 17 29 19 30 19 30 20 31 20 31 14 32 14 32 13 32 13 32 18 33 18 33 18 34 18 34 15 33 15 33 16 34 16 34 9.973 -171.4391 68.5673 -117.3148 1.0107 -179.1619 61.7988 -62.6478 179.5676 -123.1904 56.8095 56.8768 -123.1233 179.8484 0.0952 -0.2186 -179.9718 -179.9226 0.3773 0.1443 -179.5558 179.9386 0.3744 -0.0613 -179.6255 179.968 0.4689 -0.0321 -179.5312 178.4945 -0.9777 0.0342 -179.438 -178.7351 1.0795 -0.1058 179.7087 0.1295 179.6048 179.8833 -0.6414 0.0149 -179.7956 179.7144 -0.096 0.0961 -179.8587 179.6592 -0.2956 0.0913 -179.8272 179.5891 -0.3294 173.6552 -6.0218 -0.0605 -179.7375 -173.5887 5.8074 0.3968 179.7929 -0.0371 179.9414 179.9177 -0.1039 -0.0568 179.9647 179.8616 -0.1169 -0.2032 -179.9073 179.4719 -0.2322 -0.4541 179.5823 -179.8388 0.1975 179.9468 -0.3549 0.1354 179.8337 -179.6326 0.3319 0.2015 -179.8339 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 196 222 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10157 LenP2D= 32427. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.89D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 Using GEDIIS/GDIIS optimizer. local minimum Step number 12 out of a maximum of 196 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00644 0.01045 0.01424 0.01724 0.01742 0.01980 0.01991 0.02015 0.02027 0.02039 0.02046 0.02070 0.02071 0.02074 0.02082 0.02086 0.02087 0.02094 0.02105 0.02106 0.02107 0.02112 0.02112 0.02119 0.02120 0.02122 0.02125 0.02135 0.02164 0.02183 0.02347 0.09968 0.10596 0.15059 0.15670 0.15969 0.15991 0.15994 0.15996 0.15998 0.15999 0.16000 0.16001 0.16004 0.16011 0.16031 0.16088 0.16215 0.16498 0.20914 0.21984 0.22006 0.22037 0.22323 0.23027 0.23121 0.23394 0.23898 0.24135 0.24874 0.24996 0.25102 0.25995 0.28390 0.29403 0.33875 0.34393 0.34444 0.34725 0.34766 0.34843 0.34901 0.34956 0.34957 0.34961 0.34981 0.35033 0.35077 0.35107 0.35353 0.35563 0.35881 0.39137 0.40743 0.41171 0.41597 0.41635 0.41774 0.42369 0.44438 0.44645 0.45063 0.45152 0.45157 0.45367 0.45558 0.45888 0.45901 0.46336 0.46559 0.47038 0.47909 0.51240 0.53617 RFO step: Lambda=-1.22599878D-08. 1 2 3 0.00200686 0.00000234 0.00000000 0.00000092 0.00000012 0.00000012 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 R36 R37 R38 R39 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 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 2.67319 2.68817 2.65465 2.76661 2.81717 2.68688 2.69015 2.68945 2.68932 2.67351 2.67062 2.66402 2.07055 2.65909 2.07009 2.06758 2.06739 2.66664 2.07130 2.66661 2.07115 2.66531 2.67116 2.67267 2.07105 2.67281 2.07105 2.67147 2.06867 2.65738 2.06705 2.07040 2.67891 2.68013 2.06706 2.06713 2.09332 2.09347 2.07838 2.10905 2.04979 2.11715 2.11441 2.05161 2.11142 2.11339 2.05838 2.16194 2.01953 2.09991 2.12539 2.08644 2.07105 2.12021 2.08673 2.07586 2.08102 2.10293 2.09924 2.08817 2.07506 2.11985 2.11319 2.08604 2.08351 2.11296 2.08614 2.08357 2.13855 2.03597 2.10462 2.09984 2.08880 2.09449 2.10008 2.08872 2.09433 2.09139 2.09749 2.09425 2.08964 2.07924 2.11429 2.08192 2.10067 2.10060 2.17655 2.01165 2.09498 2.08967 2.07767 2.11579 2.09600 2.11582 2.07136 1.94380 1.94431 1.83513 1.91195 1.91375 1.91345 0.44608 -2.76018 0.83433 -2.40336 0.01245 -3.12600 1.06799 -1.07235 3.13946 -2.57101 0.57066 0.57404 -2.56747 3.13870 0.02413 -0.00623 -3.12080 -3.13636 0.03536 0.00857 -3.10290 -3.13953 0.03434 0.00199 -3.10733 -3.14022 0.03596 0.00145 -3.10556 3.08230 -0.05719 0.00821 -3.13129 -3.08534 0.04138 -0.00595 3.12078 -0.00200 3.13750 3.11280 -0.03089 -0.00263 -3.12897 3.10901 -0.01732 -0.00359 -3.13378 3.10577 -0.02442 -0.00332 -3.13285 3.10375 -0.02579 3.05481 -0.07571 0.01299 -3.11752 -3.05354 0.08130 -0.00606 3.12878 0.00170 -3.14020 3.13185 -0.01005 0.00171 -3.13958 3.13120 -0.01008 -0.00939 -3.13975 3.12115 -0.00921 -0.00442 3.14002 -3.13913 0.00531 -3.13930 -0.00919 -0.00100 3.12911 -3.13665 0.00217 0.00794 -3.13643 0.00000 0.00004 -0.00004 0.00000 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00001 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 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-0.00192 0.00295 0.00286 0.00017 0.00007 -0.00007 -0.00011 -0.00009 -0.00041 -0.00028 -0.00048 -0.00035 0.00009 0.00015 0.00016 0.00022 -0.00009 -0.00009 -0.00016 -0.00016 0.00005 0.00007 -0.00007 -0.00005 -0.00007 -0.00001 0.00006 0.00012 0.00009 0.00000 -0.00015 -0.00024 -0.00007 -0.00008 0.00015 0.00014 -0.00001 0.00008 -0.00007 0.00003 0.00001 0.00002 0.00001 0.00002 0.00003 0.00003 0.00001 0.00001 0.00000 0.00002 -0.00006 -0.00003 -0.00005 -0.00010 0.00004 -0.00002 0.00007 0.00011 -0.00003 0.00001 0.00003 -0.00004 0.00003 -0.00004 -0.00004 0.00002 -0.00007 0.00000 -0.00003 -0.00007 0.00003 -0.00002 0.00001 0.00003 -0.00003 -0.00002 -0.00009 -0.00004 0.00001 0.00005 0.00009 0.00008 0.00000 -0.00001 2.67317 2.68832 2.65455 2.76662 2.81718 2.68688 2.69015 2.68944 2.68933 2.67352 2.67063 2.66402 2.07054 2.65909 2.07009 2.06758 2.06739 2.66665 2.07130 2.66662 2.07115 2.66531 2.67111 2.67267 2.07105 2.67280 2.07106 2.67144 2.06868 2.65742 2.06704 2.07040 2.67894 2.68013 2.06707 2.06713 2.09331 2.09346 2.07839 2.10892 2.04982 2.11720 2.11443 2.05155 2.11146 2.11342 2.05830 2.16202 2.01950 2.09987 2.12543 2.08648 2.07097 2.12026 2.08676 2.07578 2.08104 2.10293 2.09921 2.08818 2.07510 2.11981 2.11323 2.08608 2.08343 2.11301 2.08620 2.08347 2.13831 2.03612 2.10470 2.09986 2.08876 2.09451 2.10009 2.08867 2.09436 2.09137 2.09738 2.09438 2.08958 2.07929 2.11430 2.08187 2.10070 2.10062 2.17651 2.01165 2.09502 2.08963 2.07775 2.11575 2.09598 2.11588 2.07132 1.94380 1.94428 1.83512 1.91200 1.91374 1.91344 0.44393 -2.76211 0.83728 -2.40050 0.01262 -3.12592 1.06792 -1.07246 3.13938 -2.57141 0.57039 0.57356 -2.56782 3.13879 0.02428 -0.00607 -3.12058 -3.13645 0.03528 0.00841 -3.10306 -3.13948 0.03442 0.00191 -3.10738 -3.14028 0.03595 0.00151 -3.10544 3.08239 -0.05720 0.00806 -3.13153 -3.08541 0.04130 -0.00580 3.12092 -0.00201 3.13758 3.11273 -0.03086 -0.00262 -3.12895 3.10902 -0.01730 -0.00355 -3.13374 3.10578 -0.02441 -0.00332 -3.13282 3.10369 -0.02582 3.05476 -0.07581 0.01303 -3.11754 -3.05347 0.08141 -0.00609 3.12879 0.00173 -3.14024 3.13188 -0.01008 0.00167 -3.13956 3.13114 -0.01009 -0.00941 -3.13982 3.12118 -0.00923 -0.00441 3.14004 -3.13916 0.00530 -3.13939 -0.00924 -0.00099 3.12917 -3.13656 0.00225 0.00794 -3.13645 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000045 0.000006 0.007767 0.002007 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -2.915378e-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 R31 R32 R33 R34 R35 R36 R37 R38 R39 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 8 9 10 10 11 11 12 12 13 13 14 14 15 15 16 16 17 18 18 19 20 21 21 21 5 12 18 21 4 6 7 10 11 8 9 8 22 9 23 24 25 13 26 14 27 15 16 17 28 17 29 19 30 20 31 32 19 20 33 34 35 36 37 1.4146 1.4225 1.4048 1.464 1.4908 1.4218 1.4236 1.4232 1.4231 1.4148 1.4132 1.4097 1.0957 1.4071 1.0954 1.0941 1.094 1.4111 1.0961 1.4111 1.096 1.4104 1.4135 1.4143 1.096 1.4144 1.096 1.4137 1.0947 1.4062 1.0938 1.0956 1.4176 1.4183 1.0938 1.0939 1.1077 1.1078 1.0998 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 A61 A62 5 18 4 4 6 3 3 10 1 1 8 3 3 8 3 3 9 5 5 6 5 5 7 4 4 13 4 4 14 1 1 15 10 10 17 11 11 17 12 12 19 12 12 20 13 13 14 2 2 19 15 15 18 16 16 18 2 2 2 35 35 36 1 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 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 12 21 6 7 7 10 11 11 8 9 9 8 22 22 9 23 23 6 24 24 7 25 25 13 26 26 14 27 27 15 16 16 17 28 28 17 29 29 19 30 30 20 31 31 14 32 32 19 20 20 18 33 33 18 34 34 35 36 37 36 37 37 120.8398 117.4442 121.304 121.147 117.5487 120.9756 121.0881 117.9363 123.8698 115.7105 120.3159 121.7761 119.544 118.6623 121.4792 119.5607 118.938 119.2337 120.4889 120.2773 119.6436 118.8923 121.4584 121.0769 119.5211 119.3766 121.0638 119.527 119.3799 122.5297 116.6526 120.5861 120.312 119.6795 120.0053 120.3256 119.6746 119.9962 119.8278 120.1773 119.9919 119.7273 119.1315 121.1401 119.285 120.3596 120.3554 124.7073 115.2591 120.0334 119.7292 119.0418 121.2258 120.0918 121.2277 118.6804 111.3718 111.4006 105.1452 109.5467 109.6499 109.6325 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 12 12 5 5 21 21 18 18 18 6 6 7 7 4 4 7 7 4 4 6 6 3 3 11 11 3 3 10 10 1 1 9 9 1 1 8 8 3 3 22 22 3 3 23 23 4 4 26 26 4 4 27 27 1 1 16 16 1 1 15 15 10 10 28 28 11 11 29 29 12 12 30 30 12 12 31 31 2 2 20 20 2 2 19 1 1 1 1 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 18 18 18 18 18 18 18 5 5 12 12 18 18 21 21 21 4 4 4 4 6 6 6 6 7 7 7 7 10 10 10 10 11 11 11 11 8 8 8 8 9 9 9 9 8 8 8 8 9 9 9 9 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 17 17 17 17 17 17 17 17 19 19 19 19 20 20 20 20 19 19 19 19 20 20 20 8 9 15 16 19 20 35 36 37 10 11 10 11 8 22 8 22 9 23 9 23 13 26 13 26 14 27 14 27 6 24 6 24 7 25 7 25 5 24 5 24 5 25 5 25 17 28 17 28 17 29 17 29 19 30 19 30 20 31 20 31 14 32 14 32 13 32 13 32 18 33 18 33 18 34 18 34 15 33 15 33 16 34 16 25.5584 -158.1467 47.8034 -137.7025 0.7133 -179.1064 61.1915 -61.4413 179.8779 -147.3079 32.6967 32.8902 -147.1052 179.8341 1.3825 -0.3571 -178.8087 -179.7 2.0262 0.491 -177.7829 -179.8817 1.9678 0.1139 -178.0367 -179.9212 2.0601 0.0832 -177.9354 176.6028 -3.277 0.4701 -179.4096 -176.7771 2.3709 -0.3407 178.8074 -0.1146 179.7654 178.3502 -1.7698 -0.1509 -179.2765 178.1334 -0.9922 -0.2056 -179.5522 177.9476 -1.399 -0.19 -179.499 177.8315 -1.4775 175.0275 -4.3378 0.7444 -178.6209 -174.9551 4.6581 -0.3471 179.266 0.0975 -179.9201 179.442 -0.5756 0.0979 -179.8845 179.4047 -0.5777 -0.538 -179.8944 178.8286 -0.5279 -0.2535 179.9097 -179.8587 0.3044 -179.8687 -0.5266 -0.057 179.285 -179.7166 0.1244 0.4547 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:21,17,13,14,10,11,6,7,8,9,19,20,15,16,4,3,18,5,12,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3;s3;s5s6;s5s7;s4;s4;s1;s10;s11;s12;s12;s13s14;s2;s15s18;s16s18;s2;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.513416 0.000000 4.159824 8.696453 0.000000 5.637023 10.024240 1.477920 0.000000 1.388904 6.384073 2.776296 4.254215 0.000000 3.709750 7.543840 1.402856 2.497984 2.399722 0.000000 3.614543 8.758693 1.408281 2.500024 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8.295484 6.303705 6.300404 7.693464 7.687198 3.444552 3.444686 10.587154 2.183348 2.183369 10.593144 11.730604 1.095611 12.782809 11.741108 12.775826 14.276200 6.055619 6.049287 8.425163 8.435869 4.343060 4.343046 2.516150 2.516005 9.844831 11.889591 0.000000 4.645341 2.793191 7.115397 8.349939 5.143844 6.071699 7.196873 4.991926 6.321065 9.191400 8.943997 3.428467 10.428238 10.208905 2.167101 3.926591 10.899358 2.194058 1.093843 3.455402 2.589404 6.296990 8.164241 4.341577 6.729658 9.000075 8.577409 11.137228 10.776948 2.491926 5.020095 11.913622 0.000000 4.594340 2.561600 8.406889 9.837028 5.761496 7.402089 8.185600 6.022019 6.971034 10.890310 10.337395 3.439434 12.226227 11.735672 3.922160 2.183805 12.620257 2.167289 3.438003 1.093876 4.022286 7.830018 9.113249 5.354000 7.079958 10.753821 9.738808 13.045980 12.219067 5.016693 2.538998 13.694952 4.349459 0.000000 6.515807 2.133650 9.465973 10.729272 7.290677 8.413962 9.459180 7.263273 8.460571 11.562738 11.308919 5.176333 12.808065 12.577451 4.227163 5.125693 13.285691 2.775769 2.879075 4.089943 1.107739 8.624279 10.399957 6.549121 8.714147 11.329086 10.895098 13.497049 13.112958 4.754697 6.131781 14.295733 2.388337 4.513448 0.000000 6.548406 2.134068 9.030346 10.205632 7.118310 7.812130 9.273781 6.761070 8.419102 11.181642 10.572613 5.178517 12.354628 11.803936 4.226619 5.133615 12.648496 2.778017 2.873737 4.100445 1.107819 7.818666 10.298406 5.868700 8.873564 11.119291 10.036343 13.138235 12.211842 4.758103 6.143646 13.627589 2.378839 4.528507 1.809838 0.000000 7.518332 2.048019 10.512559 11.768318 8.328856 9.332496 10.609247 8.166785 9.610710 12.735502 12.189355 6.102902 13.960158 13.461708 5.369692 5.719485 14.304794 3.329061 3.962590 4.432088 1.099831 9.430347 11.607246 7.299307 9.918219 12.609545 11.638350 14.729433 13.886183 6.060459 6.614248 15.306921 3.683113 4.488915 1.804464 1.804336 0.000000 0.9541938 0.0991596 0.0943675 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= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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 37 37 37 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= 12561 NPrTT= 64750 LenC2= 10067 LenP2D= 32059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.93D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -882.584230066721 -882.691228542083 -0.106998475362 -882.832573438568 -0.141344896485 -882.562604491244 0.269968947324 -882.839699723331 -0.277095232087 -882.869907873422 -0.030208150091 -882.870245393154 -0.000337519732 -882.870303866646 -0.000058473492 -882.870304698752 -0.000000832107 -882.870304203309 0.000000495444 -882.870308382913 -0.000004179604 -882.870307240494 0.000001142419 -882.870308654927 -0.000001414433 -882.870308670751 -0.000000015824 -882.870308671329 -0.000000000578 -882.870308671387 -0.000000000059 -882.870308671432 -0.000000000045 -882.870308671 17 8.793558819277e+02 -4.926254706460e+03 1.728653477085e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. Integral accuracy reduced to 1.0D-05 until final iterations. 4.51007523e-01 9.97452453e-01 -6.47161993e-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 33 34 35 36 37 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.006500092 -0.004977950 0.003577611 0.010054414 0.000451280 -0.005701076 -0.008985812 0.002228771 -0.001456318 0.009039484 -0.002280442 0.001569325 -0.003355310 -0.008992338 0.009832001 -0.001097734 0.002231630 -0.006103790 -0.005482099 -0.001915783 0.005982326 0.005138932 0.002421975 -0.003666119 -0.000842447 0.000869649 -0.000327129 -0.000634690 -0.001397096 0.005897324 0.002102941 0.000986913 -0.005620891 0.000066047 -0.008124358 0.001989672 -0.006177872 0.002905206 0.008149257 -0.003651436 -0.000422158 -0.010070410 -0.003796813 0.000150829 0.002344390 -0.003237118 -0.003083366 0.000617545 -0.010100127 0.002540969 -0.001940412 0.003796452 -0.010923704 -0.007838331 0.002117625 0.006420062 0.000844353 0.001216081 0.000935448 -0.000749747 0.009334808 -0.006374707 -0.008601298 -0.001376819 0.002406550 -0.001864500 -0.003010608 -0.001262962 0.000915492 0.003562881 0.001747595 -0.001722932 0.002471598 -0.002463357 0.002022596 0.002604137 0.000576531 0.004201651 0.003326716 -0.002055145 -0.002995724 -0.003003054 0.001856683 0.003628930 -0.002041716 -0.000611270 -0.004573753 -0.002076477 0.000854777 0.002503366 -0.001445327 -0.002252942 0.000373984 -0.005279954 0.001312943 -0.000993347 0.001688267 0.005228608 0.001503499 0.002838299 0.000122066 -0.001744572 0.001359755 0.004510446 0.007987330 -0.003741956 0.008636198 -0.000359524 0.002118840 0.007742452 0.002389223 0.010923704 0.004458106 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -882.881838248446 -882.881867511649 -0.000029263203 -882.881867494904 0.000000016745 -882.881867614969 -0.000000120065 -882.881867637505 -0.000000022536 -882.881867640217 -0.000000002711 -882.881867640234 -0.000000000018 -882.881867640275 -0.000000000040 -882.881867640 8 8.783750566496e+02 -4.883950711041e+03 1.707996792546e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 197220 IEndB= 197220 NGot= 402653184 MDV= 402531411 LenX= 402531411 LenY= 402472406 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. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V V -18.800200 -18.795133 -9.968643 -9.967909 -9.964717 -9.954220 -9.917183 -9.915766 -9.915457 -9.915279 -9.912312 -9.910243 -9.910164 -9.909295 -9.909169 -9.906803 -9.906298 -9.906256 -9.905295 -9.904285 -9.904270 -0.980413 -0.970605 -0.791385 -0.781694 -0.767668 -0.709910 -0.691824 -0.685480 -0.681818 -0.672486 -0.653066 -0.630972 -0.578036 -0.566974 -0.558896 -0.540367 -0.533087 -0.518507 -0.496810 -0.479317 -0.468603 -0.444140 -0.431173 -0.425489 -0.415755 -0.408467 -0.399671 -0.394554 -0.391027 -0.389103 -0.382549 -0.380371 -0.372121 -0.369873 -0.354596 -0.347677 -0.340782 -0.333897 -0.324002 -0.321779 -0.307138 -0.301757 -0.296666 -0.289461 -0.283812 -0.267106 -0.235889 -0.235117 -0.230441 -0.225637 -0.200179 -0.179475 -0.059124 -0.049499 -0.040397 -0.034769 -0.027586 -0.003612 0.040380 0.064036 0.084157 0.086707 0.087782 0.097556 0.099256 0.113450 0.114700 0.131774 0.132532 0.139632 0.141881 0.143358 0.147887 0.149110 0.152549 0.164753 0.164889 0.168578 0.182698 0.184253 0.191561 0.193007 0.208091 0.213174 0.216272 0.218372 0.227899 0.229344 0.242570 0.255228 0.262429 0.264181 0.275863 0.280597 0.290328 0.291002 0.293560 0.297490 0.302303 0.308753 0.317314 0.327832 0.331053 0.333804 0.342527 0.345672 0.349336 0.358955 0.361694 0.367455 0.370290 0.374056 0.379088 0.380459 0.384478 0.387743 0.393099 0.395324 0.395940 0.401610 0.404927 0.410799 0.417835 0.419071 0.424895 0.433327 0.435633 0.442078 0.450829 0.452004 0.462039 0.465801 0.476692 0.483514 0.492332 0.499252 0.515099 0.526812 0.544225 0.554661 0.575917 0.586714 0.603985 0.615750 0.623427 0.625690 0.629198 0.636318 0.641077 0.647010 0.651316 0.659705 0.664977 0.708247 0.720258 0.747985 0.766815 0.778157 0.787629 0.793135 0.834733 0.859886 0.877709 0.888056 0.903186 0.908549 0.925647 0.930650 0.931383 0.958933 0.967120 0.972763 0.985167 0.994854 1.018070 1.027501 1.043631 1.044875 1.049807 1.063042 1.070649 1.087043 1.123393 1.130363 1.162342 1.171450 1.188334 1.207446 1.224232 1.248306 1.265960 1.275836 1.315562 1.331039 1.396951 1.466485 1.473478 1.483847 1.765006 1.828754 22.257427 22.287165 22.426318 22.508813 22.511356 22.530570 22.555687 22.569288 22.576139 22.595908 22.616449 22.630250 22.679330 22.686927 22.712298 22.723559 22.766948 22.770340 22.790307 41.551801 41.584284 29.115507 29.116528 15.956926 15.957258 15.956826 15.958356 15.954521 15.954883 15.954549 15.954100 15.954689 15.954475 15.954861 15.954073 15.954662 15.954145 15.956036 15.955415 15.956271 15.954073 15.955240 2.549063 2.538359 1.516187 1.558245 1.533617 1.673022 1.633874 1.656668 1.628246 1.619093 1.719994 1.740591 1.663517 1.426212 1.521368 1.595456 1.554450 1.447333 1.290021 1.427285 1.337591 1.408512 1.330447 1.401026 1.158933 1.271272 1.347164 1.310128 1.394547 1.255203 1.244524 1.262720 1.452531 1.298090 1.345187 1.361129 1.387106 1.345298 1.382065 1.242549 1.490985 1.489453 1.477047 1.628012 1.990314 1.723928 1.310561 1.261065 1.147264 1.134982 1.538706 1.783194 1.486013 1.342492 1.383621 1.416359 1.705342 1.629254 1.903526 2.069188 1.628091 1.330672 1.321223 1.171605 1.714535 1.697992 1.635189 1.262760 1.256738 1.198488 1.253282 1.398301 1.323557 1.492880 1.300364 1.315692 1.393398 1.571606 1.499360 1.411308 1.539767 1.816045 0.973287 1.046002 1.001834 0.962039 1.157667 1.624436 1.355779 1.813433 1.660335 1.425504 1.423247 1.308754 1.388129 1.591257 1.788682 1.500427 1.658363 1.527945 1.530178 1.376424 1.522390 1.539724 1.408754 1.517709 1.551664 1.699263 1.538547 1.613889 1.718963 1.486679 1.792794 1.713276 1.891810 1.551277 1.871347 1.964022 1.794217 1.920901 1.651534 1.874270 1.914644 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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 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.294813 -0.259347 0.328441 0.320122 0.319226 -0.405342 -0.380604 -0.357255 -0.392530 -0.416781 -0.415548 0.320310 -0.226292 -0.226952 -0.368240 -0.355975 -0.246417 0.325542 -0.344307 -0.333649 -0.540801 0.249682 0.251891 0.267487 0.260589 0.250564 0.250936 0.228580 0.228720 0.266861 0.262679 0.231815 0.249420 0.259932 0.223855 0.222374 0.245825 0.00000 -9.95422 -9.91718 -9.91577 -9.91546 -9.91528 -9.91231 -9.91024 -9.91016 -9.90930 -9.90917 -9.90680 -9.90630 -9.90626 -9.90529 -9.90428 -9.90427 -0.98041 -0.97061 -0.79139 -0.78169 -0.76767 -0.70991 -0.69182 -0.68548 -0.68182 -0.67249 -0.65307 -0.63097 -0.57804 -0.56697 -0.55890 -0.54037 -0.53309 -0.51851 -0.49681 -0.47932 -0.46860 -0.44414 -0.43117 -0.42549 -0.41576 -0.40847 -0.39967 -0.39455 -0.39103 -0.38910 -0.38255 -0.38037 -0.37212 -0.36987 -0.35460 -0.34768 -0.34078 -0.33390 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1S|2S|36 H 1S|2S|37 H 1S|2S 1.13226 0.85941 0.93901 0.90894 0.96283 1.20939 1.27729 0.16834 0.39872 0.44817 1.13233 0.85936 0.94525 0.90221 1.10759 1.03386 1.28748 0.32424 0.21094 0.46348 1.17434 0.81389 0.75191 0.45478 0.90414 0.83132 0.87117 -0.12847 0.03006 -0.06002 1.17437 0.81387 0.75512 0.44916 0.89771 0.77741 0.92073 -0.09877 0.20895 -0.23732 1.17447 0.81401 0.77495 0.32634 0.76981 0.85306 0.90428 -0.05757 0.11402 0.00150 1.17438 0.81398 0.74982 0.57075 0.91072 0.82891 0.87076 0.04758 0.22315 0.19543 1.17438 0.81401 0.75116 0.56058 0.92781 0.82195 0.86185 0.12870 0.17063 0.16213 1.17432 0.81408 0.74693 0.53455 0.93445 0.83781 0.86293 0.11518 0.19668 0.15300 1.17434 0.81407 0.74777 0.55908 0.91091 0.84352 0.87530 0.05046 0.22581 0.19824 1.17438 0.81402 0.75093 0.55846 0.90818 0.77299 0.93099 0.07293 0.23381 0.18077 1.17438 0.81402 0.75094 0.55817 0.91632 0.77323 0.92276 0.10880 0.23862 0.13922 1.17442 0.81406 0.76958 0.32846 0.79658 0.90300 0.84133 -0.02823 -0.04738 0.12224 1.17442 0.81413 0.75487 0.52558 0.91245 0.76385 0.92730 0.06833 0.23014 0.06336 1.17442 0.81413 0.75479 0.52609 0.90591 0.76335 0.93429 0.00877 0.23534 0.11811 1.17434 0.81407 0.74828 0.54306 0.91376 0.90718 0.80627 0.14106 0.06723 0.24455 1.17437 0.81410 0.75165 0.54869 0.88983 0.94231 0.78968 0.05134 0.18689 0.21172 1.17442 0.81417 0.75522 0.53016 0.92468 0.76888 0.90884 0.15038 0.24029 -0.02301 1.17446 0.81406 0.77536 0.31707 0.78565 0.92060 0.82400 0.01861 -0.11332 0.16436 1.17432 0.81415 0.74599 0.52902 0.88555 0.93199 0.81739 0.03311 0.15373 0.24620 1.17435 0.81413 0.75086 0.53977 0.91745 0.89976 0.80776 0.12877 0.05699 0.23487 1.17435 0.81432 0.74818 0.68714 0.96760 0.70474 0.96279 0.22321 0.06264 0.19264 0.51638 0.24596 0.51641 0.24269 0.51258 0.22361 0.51178 0.23313 0.51689 0.24667 0.51696 0.24671 0.51627 0.25916 0.51627 0.25920 0.51246 0.22389 0.51148 0.22961 0.51594 0.25510 0.51513 0.24200 0.51107 0.23508 0.51161 0.26708 0.51179 0.26831 0.51294 0.24079 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.304360 -0.266736 0.356869 0.338782 0.325118 -0.385485 -0.373209 -0.369932 -0.399497 -0.397448 -0.396463 0.325963 -0.234429 -0.235191 -0.359804 -0.360584 -0.244023 0.319150 -0.331448 -0.324705 -0.537609 0.237658 0.240904 0.263804 0.255083 0.236436 0.236324 0.224571 0.224525 0.263645 0.258914 0.228962 0.242869 0.253858 0.221310 0.219906 0.246271 0.00000 1.67590522e-01 1.05363554e+00 -9.57440413e-02 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.4260 2.6781 -0.2434 2.7226 -108.3808 -116.0926 -117.6938 10.3281 -1.9532 -1.6651 5.6749 -2.0369 -3.6380 10.3281 -1.9532 -1.6651 -29.8592 -14.5564 -25.5587 76.4342 89.5968 -5.7577 -39.6366 -7.7591 -8.3440 15.2924 -12173.1070 -967.3697 -668.5312 163.6911 -2.7465 32.0845 142.9918 34.3169 122.9454 -2094.0616 -2222.4411 -275.7159 25.6324 -31.0844 -39.5891 0 -882.8818676 9.585E-9 1.124E-5 4.2191495,-1.514362,-2.7047875,7.6786552,-1.4521317,-1.2379753 C01 [X(C19H16O2)] 0.1675905 1.0536355 -0.095744 @ -0.000038607 -0.000023338 0.000021847 -0.000036881 -0.000009722 0.000002926 -0.000002864 -0.000010138 0.000003504 0.000001989 0.000004457 0.000005884 0.000013889 -0.000003913 0.000007404 0.000004731 -0.000001477 -0.000001336 -0.000008358 0.000013666 -0.000009212 -0.000012555 -0.000000999 -0.000006786 0.000011530 0.000003122 0.000003289 0.000008445 -0.000003388 -0.000011017 0.000004428 -0.000004156 0.000006133 0.000052956 0.000019835 -0.000028240 -0.000006099 0.000001883 -0.000006728 -0.000005434 -0.000002099 -0.000001003 0.000009912 0.000020771 0.000003315 -0.000023837 -0.000009455 0.000015392 -0.000003143 0.000003267 -0.000004330 0.000039401 0.000005116 -0.000005555 -0.000018029 -0.000004085 0.000004396 0.000003116 -0.000003624 0.000001959 -0.000004296 0.000002140 0.000005019 0.000007042 -0.000002168 0.000001553 0.000002883 0.000005181 0.000007559 -0.000000055 0.000001094 0.000003168 -0.000005065 0.000006006 0.000007713 -0.000005371 0.000005319 0.000001026 -0.000008872 -0.000003988 -0.000003920 0.000002140 0.000004162 0.000000635 0.000003723 -0.000007356 -0.000004753 -0.000004077 -0.000003368 -0.000000960 -0.000000114 0.000001899 0.000005329 0.000000666 -0.000002553 -0.000004056 0.000006657 0.000004100 -0.000006660 0.000003674 0.000002514 0.000004860 0.000001640 -0.000001347 -0.000007021 0.000002162 -0.000005272 -0.000007296 0.000002671 -0.000002086 -0.000004037 260.20209999999986 AuxInfo=1/0/N:21,17,13,14,10,11,6,7,8,9,19,20,15,16,4,3,18,5,12,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3;s3;s5s6;s5s7;s4;s4;s1;s10;s11;s12;s12;s13s14;s2;s15s18;s16s18;s2;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000266864 EM64L-G09RevD.01 3-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C19H16O2)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 260.20209999999986 0 1 AuxInfo=1/0/N:21,17,13,14,10,11,6,7,8,9,19,20,15,16,4,3,18,5,12,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3;s3;s5s6;s5s7;s4;s4;s1;s10;s11;s12;s12;s13s14;s2;s15s18;s16s18;s2;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-11084.inp" -scrdir="/scratch/" chk=000266864-Freq.chk nprocshared=4 mem=3GB #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 000266864 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 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 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 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 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 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| 0.000144 0.000035 0.094513 0.028252 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.783954e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1414.6970320373 242 568 242 73 73 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 37 37 37 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:21,17,13,14,10,11,6,7,8,9,19,20,15,16,4,3,18,5,12,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3;s3;s5s6;s5s7;s4;s4;s1;s10;s11;s12;s12;s13s14;s2;s15s18;s16s18;s2;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.635731 0.000000 4.260438 8.947644 0.000000 5.750778 10.290440 1.490781 0.000000 1.414591 6.560360 2.849525 4.340299 0.000000 3.760185 7.813022 1.421834 2.539032 2.436590 0.000000 3.694143 8.933322 1.423566 2.538572 2.438105 2.433194 0.000000 2.496659 6.535691 2.473867 3.840331 1.414762 1.409736 2.823334 0.000000 2.394334 7.850746 2.469532 3.835586 1.413230 2.816627 1.407129 2.453002 0.000000 6.586003 11.290696 2.536108 1.423195 5.215806 3.772726 3.039030 4.961789 4.420334 0.000000 6.609903 10.769342 2.537457 1.423128 5.221083 3.042491 3.773103 4.428401 4.959505 2.438960 0.000000 1.422516 4.219704 5.194238 6.661776 2.467340 4.377094 4.882888 2.980146 3.687900 7.581989 7.391717 0.000000 7.979082 12.574953 3.834551 2.467809 6.596860 4.959710 4.424625 6.242048 5.818252 1.411125 2.818742 8.951617 0.000000 7.998823 12.107425 3.835317 2.467580 6.600953 4.428508 4.958458 5.826156 6.238413 2.818421 1.411111 8.790449 2.440859 0.000000 2.484072 3.767467 5.404379 6.784602 3.065063 4.485702 5.283838 3.219429 4.267925 7.650290 7.505565 1.410421 8.979600 8.855414 0.000000 2.413617 3.687733 6.350066 7.813729 3.616525 5.484544 6.025484 4.080459 4.789043 8.804085 8.440601 1.413516 10.164231 9.850613 2.452792 0.000000 8.609912 12.957787 4.350362 2.859582 7.199873 5.232784 5.229876 6.614058 6.608048 2.450742 2.450960 9.497308 1.414317 1.414389 9.526139 10.642772 0.000000 4.236696 1.404780 7.625093 9.002963 5.167802 6.548222 7.550700 5.228587 6.448968 9.984807 9.550131 2.818251 11.294846 10.911120 2.448626 2.447215 11.724146 0.000000 3.762850 2.500168 6.692824 8.022918 4.440881 5.654342 6.673212 4.425926 5.678299 8.924207 8.637140 2.443621 10.215576 9.964215 1.413682 2.832884 10.694066 1.417618 0.000000 3.709083 2.384364 7.474556 8.908108 4.832839 6.474207 7.269642 5.084807 6.073446 9.928259 9.460355 2.438608 11.268741 10.857903 2.828511 1.406225 11.698577 1.418262 2.456357 0.000000 6.526921 1.464028 9.455489 10.715332 7.291595 8.301639 9.542234 7.138771 8.560176 11.658826 11.178842 5.123570 12.891326 12.456897 4.302716 4.897635 13.267390 2.452047 2.889842 3.724735 0.000000 4.650381 8.049918 2.181398 2.755521 3.423211 1.095685 3.431394 2.160933 3.912056 4.066058 2.772482 5.047796 5.039746 4.066337 4.995900 6.084722 5.048028 6.886463 5.991942 6.926561 8.434570 0.000000 4.553990 9.923846 2.182938 2.754367 3.425023 3.430812 1.095444 3.918334 2.161410 2.771448 4.062223 5.821244 4.062599 5.034021 6.250340 6.934972 5.042417 8.532551 7.652828 8.215874 10.535535 4.345361 0.000000 2.768618 5.716606 3.461598 4.715113 2.183892 2.177102 3.917431 1.094117 3.446359 5.903836 5.093287 2.719550 7.123236 6.465991 2.808562 3.652476 7.371959 4.490881 3.775888 4.439744 6.306876 2.487144 5.012355 0.000000 2.575460 8.114257 3.466538 4.724015 2.165211 3.910385 2.187161 3.435436 1.094018 5.105796 5.910450 3.944955 6.478547 7.131023 4.650547 4.919644 7.382419 6.716900 6.037811 6.239456 8.886904 5.005775 2.508302 4.338781 0.000000 6.309251 11.151647 2.750012 2.182703 5.024715 4.058869 2.768435 5.035301 4.053456 1.096087 3.435750 7.361888 2.170289 3.914098 7.422825 8.624935 3.438537 9.823748 8.733532 9.771963 11.517536 4.563571 2.286499 6.041374 4.571288 0.000000 6.352735 10.213854 2.752356 2.182642 5.034753 2.773571 4.060767 4.064173 5.035667 3.435704 1.096007 7.016823 3.914294 2.170248 7.175774 7.954002 3.438636 9.040317 8.228768 8.915717 10.666460 2.284519 4.559526 4.557342 6.044870 4.347822 0.000000 8.696353 13.364955 4.708280 3.455605 7.352012 5.899254 5.088995 7.120800 6.455654 2.173453 3.914650 9.706481 1.095951 3.436425 9.707283 10.952203 2.179833 12.076417 10.956969 12.070928 13.648936 6.043790 4.556345 8.036852 6.994858 2.491575 5.010237 0.000000 8.728494 12.578176 4.709498 3.455387 7.358702 5.093939 5.898499 6.465030 7.118386 3.914329 2.173390 9.442445 3.436353 1.095954 9.506634 10.430285 2.179802 11.435574 10.542615 11.382991 12.918088 4.559819 6.037274 6.981083 8.043348 5.010045 2.491512 4.345913 0.000000 2.738543 4.669598 4.820312 6.124383 2.878405 4.007814 4.749893 2.952914 3.905526 6.882864 6.923063 2.177129 8.189301 8.221750 1.094694 3.443949 8.793673 3.441582 2.178077 3.923066 4.963902 4.524303 5.685906 2.772294 4.376304 6.615632 6.716406 8.868808 8.927854 0.000000 2.604900 4.566282 6.529391 7.985005 3.827142 5.783763 6.095093 4.434605 4.838182 8.978116 8.599482 2.167922 10.333266 10.006036 3.435461 1.093835 10.804341 3.446503 3.926515 2.182849 5.868574 6.447664 6.929650 4.145781 4.850457 8.807003 8.099660 11.123269 10.576001 4.335589 0.000000 9.705418 13.999935 5.445973 3.955193 8.295483 6.303705 6.300404 7.693464 7.687198 3.444552 3.444687 10.587155 2.183348 2.183369 10.593144 11.730604 1.095611 12.782808 11.741108 12.775826 14.276201 6.055619 6.049287 8.425162 8.435869 4.343060 4.343046 2.516150 2.516005 9.844831 11.889591 0.000000 4.645341 2.793190 7.115397 8.349939 5.143844 6.071699 7.196872 4.991927 6.321065 9.191401 8.943997 3.428466 10.428238 10.208906 2.167102 3.926591 10.899358 2.194057 1.093843 3.455401 2.589404 6.296991 8.164241 4.341577 6.729659 9.000075 8.577410 11.137228 10.776948 2.491926 5.020094 11.913622 0.000000 4.594340 2.561600 8.406889 9.837028 5.761497 7.402089 8.185599 6.022020 6.971033 10.890310 10.337395 3.439434 12.226227 11.735672 3.922159 2.183805 12.620256 2.167289 3.438003 1.093876 4.022286 7.830018 9.113249 5.354001 7.079958 10.753821 9.738809 13.045980 12.219067 5.016693 2.538998 13.694953 4.349458 0.000000 6.515808 2.133649 9.465973 10.729272 7.290677 8.413962 9.459179 7.263273 8.460571 11.562738 11.308919 5.176332 12.808065 12.577451 4.227163 5.125692 13.285690 2.775768 2.879075 4.089943 1.107739 8.624279 10.399957 6.549121 8.714148 11.329086 10.895099 13.497049 13.112958 4.754696 6.131781 14.295733 2.388337 4.513447 0.000000 6.548407 2.134069 9.030347 10.205633 7.118311 7.812130 9.273781 6.761071 8.419102 11.181643 10.572613 5.178517 12.354628 11.803936 4.226620 5.133615 12.648496 2.778018 2.873738 4.100446 1.107819 7.818666 10.298407 5.868701 8.873565 11.119292 10.036343 13.138235 12.211842 4.758103 6.143647 13.627589 2.378840 4.528507 1.809838 0.000000 7.518333 2.048019 10.512559 11.768319 8.328857 9.332496 10.609247 8.166786 9.610711 12.735502 12.189355 6.102902 13.960158 13.461708 5.369693 5.719485 14.304794 3.329062 3.962590 4.432089 1.099831 9.430347 11.607247 7.299308 9.918219 12.609546 11.638351 14.729433 13.886184 6.060459 6.614249 15.306922 3.683113 4.488915 1.804464 1.804336 0.000000 C19H16O2 C1 1 C1 1 C1 1 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 260.20209999999986 AuxInfo=1/0/N:21,17,13,14,10,11,6,7,8,9,19,20,15,16,4,3,18,5,12,2,1/E:(3,4)(5,6)(7,8)(9,10)(11,12)(13,14)/CRV:2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3/rA:37OOC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CHHHHHHHHHHHHHHHH/rB:;;s3;s1;s3;s3;s5s6;s5s7;s4;s4;s1;s10;s11;s12;s12;s13s14;s2;s15s18;s16s18;s2;s6;s7;s8;s9;s10;s11;s13;s14;s15;s16;s17;s19;s20;s21;s21;s21;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.9541939 0.0991596 0.0943675 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= 12561 NPrTT= 64750 LenC2= 10067 LenP2D= 32059. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 242 RedAO= T EigKep= 5.93D-04 NBF= 242 NBsUse= 242 1.00D-06 EigRej= -1.00D+00 NBFU= 242 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= 227 227 227 227 227 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -882.614698467464 -882.709296056513 -0.094597589049 -882.840859718666 -0.131563662153 -882.546706487391 0.294153231275 -882.848684993034 -0.301978505644 -882.881272487996 -0.032587494962 -882.881743182057 -0.000470694061 -882.881811841995 -0.000068659938 -882.881812699426 -0.000000857431 -882.881866944459 -0.000054245033 -882.881870992815 -0.000004048356 -882.881869753034 0.000001239780 -882.881871300353 -0.000001547318 -882.881871318263 -0.000000017910 -882.881871318775 -0.000000000512 -882.881871318875 -0.000000000100 -882.881871318906 -0.000000000031 -882.881871319 17 8.783750144820e+02 -4.883950602686e+03 1.707996684847e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 197620 IEndB= 197620 NGot= 402653184 MDV= 402531011 LenX= 402531011 LenY= 402472006 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. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 37. Will process 38 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111 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= 402652568 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 680000000 NMat= 114 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 114 NMatS0= 114 NMatT0= 0 NMatD0= 114 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 114 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 111 vectors produced by pass 0 Test12= 1.23D-14 1.00D-09 XBig12= 7.87D+02 1.73D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.23D-14 1.00D-09 XBig12= 1.36D+02 1.97D+00. 111 vectors produced by pass 2 Test12= 1.23D-14 1.00D-09 XBig12= 5.95D-01 6.49D-02. 111 vectors produced by pass 3 Test12= 1.23D-14 1.00D-09 XBig12= 3.86D-04 1.35D-03. 85 vectors produced by pass 4 Test12= 1.23D-14 1.00D-09 XBig12= 8.56D-08 3.11D-05. 13 vectors produced by pass 5 Test12= 1.23D-14 1.00D-09 XBig12= 9.95D-12 2.06D-07. 3 vectors produced by pass 6 Test12= 1.23D-14 1.00D-09 XBig12= 2.75D-15 5.12D-09. InvSVY: IOpt=1 It= 1 EMax= 2.49D-14 Solved reduced A of dimension 545 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 230.58 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 376.014 -6.845 174.186 17.973 9.555 141.538 601.965 -19.284 356.359 57.364 33.025 277.822 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3292.500S Sat Mar 3 11:03:57 2018 -18.80020 -18.79513 -9.96864 -9.96791 -9.96471 -9.95422 -9.91719 -9.91577 -9.91546 -9.91528 -9.91231 -9.91025 -9.91016 -9.90930 -9.90917 -9.90681 -9.90630 -9.90626 -9.90530 -9.90429 -9.90427 -0.98042 -0.97060 -0.79139 -0.78169 -0.76767 -0.70991 -0.69182 -0.68548 -0.68182 -0.67249 -0.65307 -0.63097 -0.57803 -0.56697 -0.55890 -0.54037 -0.53309 -0.51851 -0.49681 -0.47932 -0.46860 -0.44414 -0.43117 -0.42549 -0.41575 -0.40847 -0.39967 -0.39455 -0.39103 -0.38910 -0.38255 -0.38037 -0.37212 -0.36987 -0.35460 -0.34768 -0.34078 -0.33390 -0.32400 -0.32178 -0.30714 -0.30176 -0.29667 -0.28946 -0.28381 -0.26711 -0.23589 -0.23512 -0.23044 -0.22564 -0.20018 -0.17948 -0.05913 -0.04950 -0.04040 -0.03477 -0.02759 -0.00361 0.04039 0.06404 0.08416 0.08671 0.08778 0.09754 0.09925 0.11344 0.11470 0.13177 0.13253 0.13963 0.14188 0.14336 0.14789 0.14911 0.15255 0.16475 0.16489 0.16856 0.18269 0.18425 0.19156 0.19301 0.20808 0.21315 0.21626 0.21837 0.22791 0.22935 0.24254 0.25522 0.26242 0.26416 0.27588 0.28054 0.29032 0.29098 0.29357 0.29749 0.30230 0.30875 0.31730 0.32781 0.33106 0.33381 0.34254 0.34565 0.34935 0.35896 0.36168 0.36746 0.37030 0.37404 0.37906 0.38046 0.38449 0.38775 0.39308 0.39533 0.39595 0.40160 0.40492 0.41081 0.41785 0.41908 0.42489 0.43335 0.43561 0.44209 0.45085 0.45201 0.46204 0.46580 0.47672 0.48351 0.49232 0.49924 0.51512 0.52681 0.54424 0.55467 0.57593 0.58673 0.60398 0.61575 0.62342 0.62569 0.62920 0.63628 0.64110 0.64701 0.65133 0.65969 0.66507 0.70825 0.72029 0.74801 0.76683 0.77815 0.78764 0.79312 0.83475 0.85989 0.87771 0.88803 0.90318 0.90856 0.92564 0.93064 0.93137 0.95892 0.96712 0.97275 0.98515 0.99482 1.01806 1.02748 1.04363 1.04490 1.04978 1.06304 1.07064 1.08704 1.12337 1.13033 1.16235 1.17145 1.18832 1.20742 1.22420 1.24829 1.26594 1.27583 1.31558 1.33105 1.39697 1.46649 1.47351 1.48387 1.76502 1.82876 22.25743 22.28717 22.42631 22.50881 22.51136 22.53057 22.55568 22.56929 22.57613 22.59590 22.61645 22.63025 22.67933 22.68693 22.71230 22.72356 22.76695 22.77034 22.79030 41.55180 41.58428 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.304372 -0.266779 0.357032 0.338593 0.325090 -0.385475 -0.373254 -0.369921 -0.399523 -0.397391 -0.396333 0.326056 -0.234394 -0.235281 -0.359823 -0.360677 -0.243991 0.319271 -0.331575 -0.324676 -0.537579 0.237601 0.240901 0.263837 0.255073 0.236451 0.236298 0.224557 0.224558 0.263671 0.258921 0.228929 0.242883 0.253862 0.221300 0.219886 0.246274 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 O O C C C C C C C C C C C C C C C C C C C -0.304372 -0.266779 0.357032 0.338593 0.325090 -0.147873 -0.132353 -0.106084 -0.144450 -0.160940 -0.160035 0.326056 -0.009837 -0.010723 -0.096152 -0.101757 -0.015062 0.319271 -0.088692 -0.070814 0.149880 0.00000 -1.92642094e-01 -9.47222370e-01 4.61487247e-01 3.76014072e+02 -6.84548800e+00 1.74186302e+02 1.79732367e+01 9.55547505e+00 1.41538302e+02 -10.1623 -0.0003 0.0007 0.0007 3.2569 3.9970 18.4028 28.8444 36.6179 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 18.3797 28.7969 36.6082 70.3483 73.2662 91.3661 111.4059 154.8987 178.6865 210.9079 231.1021 241.7212 301.0067 329.4757 348.0817 367.8371 405.4898 414.1699 419.7922 422.9086 459.9796 486.6734 504.9108 536.3707 546.3937 591.6728 613.7816 629.1863 632.1170 681.8736 701.7047 714.1839 722.8623 729.2118 769.2801 784.5505 802.2113 828.1808 831.7805 841.6539 847.3787 856.2478 916.3799 930.3324 951.6552 955.2582 964.0257 972.0150 987.8338 988.2343 992.4031 992.7452 996.8819 1012.6616 1039.9461 1084.0464 1103.2194 1111.7680 1116.6444 1150.4323 1156.1633 1170.6676 1172.9630 1182.8020 1194.5272 1212.9985 1240.5979 1289.7226 1290.1238 1300.9926 1311.5940 1354.3888 1372.8844 1377.1657 1418.4392 1420.0408 1435.2253 1439.3320 1466.6645 1470.6666 1473.6403 1488.8040 1509.3608 1571.3572 1587.2174 1592.9695 1611.8397 1614.8646 1622.0607 2957.0875 3043.8129 3121.3263 3124.8053 3125.3616 3135.3417 3137.4221 3140.8247 3147.4912 3147.7714 3157.9792 3162.8642 3164.2610 3167.6261 3169.0187 3178.5577 4.5715 5.1404 3.6866 4.9778 3.8079 4.0861 4.3996 4.3337 4.6605 5.2489 1.6286 2.2227 5.1228 4.7355 6.2487 6.1634 2.8494 2.9845 3.1041 4.3310 4.2390 3.6734 2.8605 4.4387 2.9490 4.9322 6.5080 7.0021 6.7477 5.3225 1.7300 3.8155 4.6573 4.2022 1.9301 5.3489 1.3198 1.2790 1.5842 1.6840 1.3700 4.2269 1.4378 1.3499 1.3505 1.3391 1.3665 1.4266 5.3258 8.3994 1.3409 5.1640 2.6498 2.7874 1.8924 1.6264 1.2770 1.2603 1.3255 1.5970 1.5858 1.2423 1.0527 1.5823 1.2615 2.1359 5.3040 1.2850 3.0187 1.3309 1.4745 3.0175 6.0411 8.8421 4.1291 3.8645 1.1819 2.4248 1.0502 1.5102 1.4184 2.1919 2.8574 6.2968 6.8248 7.7115 6.1092 6.3620 6.4651 1.0331 1.1039 1.0844 1.0991 1.0874 1.0886 1.0899 1.0903 1.0882 1.0957 1.0883 1.0952 1.1013 1.0961 1.0963 1.0976 0.0009 0.0025 0.0029 0.0145 0.0120 0.0201 0.0322 0.0613 0.0877 0.1376 0.0512 0.0765 0.2735 0.3029 0.4461 0.4913 0.2760 0.3016 0.3223 0.4564 0.5284 0.5126 0.4297 0.7524 0.5187 1.0173 1.4445 1.6332 1.5885 1.4580 0.5019 1.1466 1.4338 1.3165 0.6730 1.9398 0.5004 0.5169 0.6458 0.7028 0.5796 1.8259 0.7114 0.6884 0.7206 0.7199 0.7482 0.7941 3.0620 4.8330 0.7781 2.9986 1.5515 1.6841 1.2058 1.1261 0.9157 0.9178 0.9738 1.2453 1.2490 1.0031 0.8534 1.3043 1.0606 1.8516 4.8096 1.2593 2.9602 1.3273 1.4945 3.2612 6.7086 9.8805 4.8947 4.5914 1.4344 2.9597 1.3311 1.9245 1.8148 2.8626 3.8353 9.1605 10.1300 11.5293 9.3515 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