Gaussian 09 GINC-KIMIK2067 CBGUSER 000252471 EM64L-G09RevD.01 16-Feb-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 300.1782999999998 0 1 AuxInfo=1/0/N:23,22,17,18,19,20,13,16,12,21,9,8,15,7,10,14,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;;s5s7s9;s2s7;s9;s8;s4s11;s3s13s14;s1s9;s12;s12;s17;s18;s6s19s20;s2;s3;s13;s16;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-14376.inp" -scrdir="/scratch/" chk=000252471.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 000252471 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 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 4 4 5 6 6 7 7 7 8 9 9 9 11 12 12 13 13 14 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 8 16 11 22 15 23 14 30 10 21 37 8 10 11 13 10 12 16 14 17 18 15 24 15 25 19 26 20 27 21 28 21 29 31 32 33 34 35 36 1.3919 1.3784 1.362 1.4536 1.3565 1.4579 1.3857 1.0 1.2169 1.3747 0.9883 1.4172 1.4732 1.4152 1.3888 1.4923 1.4705 1.3475 1.4193 1.4062 1.4092 1.4089 1.0895 1.4118 1.0883 1.3951 1.0947 1.3914 1.0899 1.402 1.0851 1.4053 1.0875 1.1021 1.0916 1.096 1.0955 1.0958 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|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 8 11 15 14 21 8 8 10 1 1 7 10 10 12 5 5 7 2 2 7 9 9 17 8 8 15 4 4 11 3 3 13 1 1 9 12 12 19 12 12 20 17 17 21 18 18 21 6 6 19 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 4 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 22 22 22 22 22 22 23 23 23 23 23 23 16 22 23 30 37 10 11 11 7 13 13 12 16 16 7 9 9 7 14 14 17 18 18 15 24 24 11 15 15 13 14 14 9 25 25 19 26 26 20 27 27 21 28 28 21 29 29 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 118.2436 121.4452 118.3163 109.7596 112.0946 118.3352 115.3598 126.1146 122.3319 112.6125 125.0546 118.9987 120.0479 120.9426 124.0745 121.3849 114.4844 130.1007 108.8618 121.0366 120.4038 119.8788 119.7173 118.3467 121.4282 120.2251 121.0142 118.1395 120.8461 113.421 127.4134 119.1548 123.9827 107.1802 128.831 120.5818 119.5316 119.88 120.6812 119.9735 119.342 118.3998 120.3946 121.2047 118.332 121.9308 119.7365 122.5689 115.1515 122.2796 108.2214 111.4564 101.5161 111.1952 111.9652 112.0558 101.563 109.9421 109.7432 112.1521 112.226 110.8322 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 16 16 8 8 22 22 11 11 11 23 23 15 15 15 30 30 37 37 10 10 11 11 8 8 11 11 8 8 10 10 1 1 7 7 12 12 16 16 10 10 16 16 10 10 12 12 2 2 7 7 9 9 18 18 9 9 17 17 8 8 24 24 4 4 11 11 12 12 26 26 12 12 27 27 17 17 28 28 18 18 29 29 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 20 8 8 16 16 11 11 22 22 22 15 15 23 23 23 14 14 21 21 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 21 7 13 9 25 7 14 31 32 33 13 14 34 35 36 11 15 19 20 1 13 1 13 5 9 5 9 2 14 2 14 15 24 15 24 5 7 5 7 17 18 17 18 1 25 1 25 4 15 4 15 19 26 19 26 20 27 20 27 3 14 3 14 3 13 3 13 21 28 21 28 21 29 21 29 6 20 6 20 6 19 6 19 3.8442 -176.5044 -6.8808 173.9466 -20.4899 159.1647 85.3679 -37.2042 -156.6657 -179.9777 1.241 178.192 59.2673 -62.8846 -7.2448 172.9201 0.49 -179.4067 8.9842 -170.6228 -175.7214 4.6716 159.4646 -17.8348 -15.2703 167.4303 175.0889 -4.5296 -10.0392 170.3424 178.9927 -1.0062 -1.367 178.634 16.8683 -165.7519 -161.9493 15.4305 -45.3179 134.5669 133.4888 -46.6264 -3.2811 175.7042 177.9247 -3.0901 1.8374 -178.3321 -178.471 1.3595 -179.0793 1.8545 1.0357 -178.0305 179.1352 -1.5322 -0.9792 178.3534 178.9418 -2.1666 -1.0592 177.8324 0.7161 -178.0034 -179.1192 2.1613 -0.4237 179.9185 178.6393 -1.0185 0.3116 -179.9875 -179.0251 0.6757 179.852 -0.2586 -0.4931 179.3963 -179.7888 0.3141 0.5036 -179.3935 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 222 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= 13861 NPrTT= 72156 LenC2= 11494 LenP2D= 36696. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.06D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 Using GEDIIS/GDIIS optimizer. local minimum Step number 20 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00088 0.00248 0.00465 0.00848 0.01048 0.01401 0.01590 0.01705 0.01790 0.01849 0.01887 0.01909 0.01962 0.02014 0.02024 0.02025 0.02056 0.02064 0.02073 0.02080 0.02095 0.02105 0.02116 0.02120 0.02135 0.02189 0.02561 0.02854 0.03738 0.04507 0.09843 0.10039 0.10659 0.10770 0.15409 0.15565 0.15825 0.15958 0.15973 0.15999 0.16001 0.16004 0.16023 0.16033 0.16073 0.16176 0.16779 0.17147 0.21884 0.22033 0.22966 0.23384 0.23625 0.24029 0.24341 0.24363 0.24953 0.24986 0.24997 0.25019 0.25124 0.25589 0.27316 0.29356 0.33283 0.33632 0.33956 0.34145 0.34194 0.34218 0.34267 0.34673 0.34828 0.34855 0.34899 0.35035 0.35113 0.35406 0.36268 0.36878 0.37578 0.38982 0.40954 0.41079 0.41512 0.42369 0.43375 0.44271 0.44517 0.44940 0.45604 0.46014 0.46714 0.47474 0.47712 0.47890 0.48359 0.49817 0.49923 0.50539 0.52967 0.54546 0.66884 0.78056 0.92329 RFO step: Lambda=-2.63365965D-08. 1 2 0.00063079 0.00000070 0.00000035 0.00000015 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 2.66288 2.61432 2.66696 2.80866 2.62549 2.79681 2.64538 1.89497 2.41976 2.65608 1.86971 2.70503 2.80544 2.70614 2.64776 2.81509 2.81071 2.60344 2.68542 2.68674 2.69334 2.66429 2.06289 2.69668 2.06306 2.66321 2.06250 2.65823 2.07192 2.67504 2.07486 2.67120 2.06702 2.07878 2.09028 2.08044 2.07935 2.08551 2.07905 2.07424 2.08091 2.11300 1.83247 1.93407 2.09204 2.00200 2.18732 2.11303 2.00307 2.16671 2.12350 2.08079 2.07888 2.14290 2.11796 2.02230 2.22336 1.92820 2.13069 2.12577 2.09959 2.05769 2.09451 2.10173 2.08682 2.06122 2.11544 2.10614 2.00910 2.20821 2.06474 2.17916 1.93029 2.17339 2.11125 2.08227 2.08962 2.12303 2.08848 2.07112 2.09392 2.08824 2.10102 2.08369 2.12061 2.07874 2.14666 2.03989 2.09660 1.89874 1.92142 1.82635 1.94535 1.94098 1.92721 1.81477 1.93215 1.93849 1.92810 1.93869 1.91033 -0.01763 3.09556 -0.00370 -3.11830 -1.00291 2.18479 1.33061 -0.80579 -2.87672 -2.82488 0.36930 2.99599 0.92523 -1.20079 0.06163 -3.10939 0.00574 -3.12618 0.07673 -3.03369 -3.12625 0.04651 3.02522 -0.10905 -0.04802 3.10090 3.13356 -0.05901 -0.07328 3.01733 -3.11649 0.00825 -0.00430 3.12044 0.08960 -3.05921 -3.04589 0.08849 -0.65604 2.50390 2.47945 -0.64379 -0.03469 3.07624 3.11285 -0.05941 -0.04136 3.12950 -3.13973 0.03113 -3.10625 0.04543 0.01741 -3.11410 3.10383 -0.07379 -0.02011 3.08545 -3.12092 -0.02732 0.03737 3.13097 -0.00960 -3.09711 3.10181 0.01430 -0.00354 3.13880 3.12792 -0.01292 0.00870 3.13194 -3.09721 0.02602 -3.14002 -0.00840 0.00081 3.13243 3.13806 0.00585 0.01438 -3.11783 0.00000 0.00002 0.00002 0.00000 0.00001 -0.00001 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00001 0.00005 -0.00003 0.00000 -0.00001 -0.00001 0.00002 0.00000 -0.00001 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00000 0.00000 -0.00001 0.00001 -0.00001 0.00001 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 0.00000 -0.00003 0.00005 -0.00002 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 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 0.00000 -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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00003 0.00001 -0.00004 -0.00001 -0.00005 0.00003 0.00003 0.00003 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0.00001 -0.00002 -0.00002 -0.00005 0.00003 0.00003 0.00006 0.00006 0.00012 0.00003 0.00015 0.00006 -0.00035 -0.00038 -0.00038 -0.00041 0.00002 0.00000 0.00005 0.00003 0.00000 0.00000 0.00003 0.00003 -0.00002 -0.00005 0.00001 -0.00001 0.00002 0.00005 -0.00001 0.00002 -0.00015 -0.00005 -0.00015 -0.00005 0.00012 0.00001 0.00011 0.00001 -0.00001 -0.00002 0.00001 0.00000 0.00002 0.00001 -0.00001 -0.00001 0.00003 0.00002 0.00004 0.00003 -0.00003 -0.00002 -0.00003 -0.00002 -0.00001 0.00002 0.00004 0.00003 0.00001 -0.00002 -0.00005 -0.00001 0.00000 0.00002 0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 0.00002 0.00001 -0.00001 0.00002 0.00000 0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00004 0.00003 0.00000 0.00003 -0.00003 0.00001 -0.00008 0.00005 -0.00010 0.00001 0.00001 -0.00003 0.00002 -0.00002 0.00001 0.00000 0.00002 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00008 0.00005 0.00004 -0.00002 0.00002 0.00000 0.00003 0.00000 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0.00033 0.00002 0.00005 0.00012 0.00001 0.00016 0.00004 -0.00009 -0.00001 -0.00013 -0.00005 -0.00006 0.00002 -0.00002 0.00005 -0.00014 -0.00012 -0.00003 -0.00001 -0.00001 -0.00010 0.00003 -0.00005 -0.00020 -0.00026 -0.00025 -0.00030 0.00001 0.00005 0.00005 0.00009 0.00007 -0.00004 0.00001 -0.00010 0.00000 0.00000 0.00005 0.00006 0.00000 0.00001 -0.00006 -0.00005 -0.00009 -0.00005 -0.00010 -0.00007 0.00004 0.00001 0.00015 0.00011 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00001 0.00002 0.00001 -0.00002 0.00000 -0.00003 -0.00001 0.00002 -0.00001 0.00002 2.66288 2.61438 2.66702 2.80865 2.62548 2.79674 2.64537 1.89499 2.41979 2.65614 1.86971 2.70506 2.80539 2.70612 2.64775 2.81507 2.81075 2.60342 2.68542 2.68674 2.69331 2.66432 2.06289 2.69670 2.06306 2.66321 2.06251 2.65827 2.07192 2.67506 2.07485 2.67117 2.06701 2.07878 2.09027 2.08045 2.07935 2.08553 2.07904 2.07421 2.08088 2.11318 1.83228 1.93404 2.09203 2.00194 2.18739 2.11306 2.00306 2.16670 2.12343 2.08086 2.07888 2.14298 2.11790 2.02228 2.22327 1.92820 2.13078 2.12569 2.09961 2.05775 2.09458 2.10171 2.08678 2.06114 2.11556 2.10611 2.00895 2.20840 2.06469 2.17912 1.93028 2.17344 2.11122 2.08228 2.08963 2.12301 2.08845 2.07118 2.09390 2.08829 2.10100 2.08366 2.12062 2.07876 2.14661 2.03988 2.09665 1.89872 1.92145 1.82640 1.94538 1.94094 1.92716 1.81476 1.93214 1.93858 1.92807 1.93868 1.91030 -0.01779 3.09550 -0.00360 -3.11824 -1.00311 2.18452 1.33081 -0.80562 -2.87654 -2.82671 0.36743 2.99735 0.92664 -1.19940 0.06185 -3.10906 0.00575 -3.12614 0.07685 -3.03369 -3.12609 0.04656 3.02512 -0.10906 -0.04815 3.10086 3.13351 -0.05899 -0.07330 3.01739 -3.11663 0.00813 -0.00433 3.12043 0.08959 -3.05930 -3.04586 0.08844 -0.65624 2.50364 2.47921 -0.64409 -0.03468 3.07628 3.11291 -0.05932 -0.04129 3.12946 -3.13971 0.03104 -3.10625 0.04543 0.01747 -3.11404 3.10383 -0.07378 -0.02017 3.08541 -3.12101 -0.02737 0.03727 3.13091 -0.00956 -3.09711 3.10195 0.01441 -0.00356 3.13879 3.12790 -0.01293 0.00872 3.13196 -3.09720 0.02604 -3.14001 -0.00843 0.00081 3.13240 3.13805 0.00587 0.01437 -3.11781 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000049 0.000009 0.003354 0.000631 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -3.869642e-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 4 4 5 6 6 7 7 7 8 9 9 9 11 12 12 13 13 14 16 17 17 18 18 19 19 20 20 22 22 22 23 23 23 8 16 11 22 15 23 14 30 10 21 37 8 10 11 13 10 12 16 14 17 18 15 24 15 25 19 26 20 27 21 28 21 29 31 32 33 34 35 36 1.4091 1.3834 1.4113 1.4863 1.3893 1.48 1.3999 1.0028 1.2805 1.4055 0.9894 1.4314 1.4846 1.432 1.4011 1.4897 1.4874 1.3777 1.4211 1.4218 1.4253 1.4099 1.0916 1.427 1.0917 1.4093 1.0914 1.4067 1.0964 1.4156 1.098 1.4135 1.0938 1.1 1.1061 1.1009 1.1003 1.1036 1.1002 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 11 15 14 21 8 8 10 1 1 7 10 10 12 5 5 7 2 2 7 9 9 17 8 8 15 4 4 11 3 3 13 1 1 9 12 12 19 12 12 20 17 17 21 18 18 21 6 6 19 2 2 2 31 31 32 3 3 3 34 34 35 1 2 3 4 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 22 22 22 22 22 22 23 23 23 23 23 23 16 22 23 30 37 10 11 11 7 13 13 12 16 16 7 9 9 7 14 14 17 18 18 15 24 24 11 15 15 13 14 14 9 25 25 19 26 26 20 27 27 21 28 28 21 29 29 19 20 20 31 32 33 32 33 33 34 35 36 35 36 36 118.8453 119.2274 121.0662 104.9928 110.8141 119.8653 114.7061 125.3244 121.0675 114.7672 124.1436 121.6674 119.2204 119.1112 122.7791 121.3501 115.8694 127.3891 110.4777 122.0798 121.7974 120.2977 117.8969 120.0067 120.4205 119.5658 118.099 121.206 120.6732 115.1127 126.5209 118.3009 124.8569 110.5974 124.5263 120.9659 119.3055 119.7261 121.6409 119.6613 118.6664 119.973 119.6471 120.3799 119.3869 121.5021 119.1029 122.9945 116.8771 120.1261 108.7897 110.0892 104.642 111.4605 111.2098 110.4209 103.9785 110.7041 111.0674 110.4722 111.0787 109.4538 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 16 16 8 8 22 22 11 11 11 23 23 15 15 15 30 30 37 37 10 10 11 11 8 8 11 11 8 8 10 10 1 1 7 7 12 12 16 16 10 10 16 16 10 10 12 12 2 2 7 7 9 9 18 18 9 9 17 17 8 8 24 24 4 4 11 11 12 12 26 26 12 12 27 27 17 17 28 28 18 18 29 1 1 1 1 2 2 2 2 2 3 3 3 3 3 4 4 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 12 12 12 12 12 12 12 12 13 13 13 13 14 14 14 14 17 17 17 17 18 18 18 18 19 19 19 19 20 20 20 8 8 16 16 11 11 22 22 22 15 15 23 23 23 14 14 21 21 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 10 10 10 10 12 12 12 12 16 16 16 16 14 14 14 14 17 17 17 17 18 18 18 18 15 15 15 15 15 15 15 15 19 19 19 19 20 20 20 20 21 21 21 21 21 21 21 7 13 9 25 7 14 31 32 33 13 14 34 35 36 11 15 19 20 1 13 1 13 5 9 5 9 2 14 2 14 15 24 15 24 5 7 5 7 17 18 17 18 1 25 1 25 4 15 4 15 19 26 19 26 20 27 20 27 3 14 3 14 3 13 3 13 21 28 21 28 21 29 21 29 6 20 6 20 6 19 6 -1.0099 177.3624 -0.212 -178.6655 -57.4625 125.179 76.2381 -46.1684 -164.8238 -161.8536 21.1595 171.6578 53.012 -68.8 3.5314 -178.1548 0.3287 -179.1172 4.3965 -173.8178 -179.1207 2.665 173.3321 -6.2481 -2.7511 177.6688 179.5399 -3.3809 -4.1988 172.8805 -178.5619 0.4729 -0.2465 178.7883 5.1337 -175.2796 -174.5165 5.0702 -37.5885 143.4631 142.062 -36.8864 -1.9875 176.2553 178.3533 -3.4039 -2.3698 179.3069 -179.893 1.7838 -177.975 2.6028 0.9976 -178.4245 177.8363 -4.2278 -1.1525 176.7835 -178.8156 -1.5654 2.1414 179.3915 -0.5502 -177.4515 177.7204 0.8191 -0.203 179.8401 179.2168 -0.7402 0.4987 179.4469 -177.4571 1.491 -179.91 -0.4814 0.0467 179.4752 179.7977 0.335 0.8241 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 300.1782999999998 AuxInfo=1/0/N:23,22,17,18,19,20,13,16,12,21,9,8,15,7,10,14,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;;s5s7s9;s2s7;s9;s8;s4s11;s3s13s14;s1s9;s12;s12;s17;s18;s6s19s20;s2;s3;s13;s16;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 4.949427 0.000000 4.621506 4.744208 0.000000 5.527390 2.575897 2.893119 0.000000 4.061258 3.093822 6.483069 5.332731 0.000000 7.768244 9.169518 11.958761 11.405679 6.289300 0.000000 2.460851 2.518067 4.223173 3.735811 2.379129 7.892021 0.000000 1.391868 3.713589 3.589479 4.141874 3.594850 8.406973 1.417223 0.000000 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2.479175 5.967330 6.635362 3.834085 4.505433 7.020196 2.463631 8.024127 8.358550 8.814753 4.865934 1.409308 2.814288 0.000000 5.708294 8.006669 10.196670 9.966974 5.208377 2.402078 6.282393 6.546358 3.826992 5.015788 7.557391 2.472564 7.891662 8.768792 8.929671 4.345876 2.829127 1.406676 2.451632 0.000000 6.502648 8.121772 10.814041 10.281876 5.179397 1.405536 6.700470 7.181035 4.334883 5.292629 7.869801 2.848063 8.567000 9.169643 9.492435 5.127050 2.446084 2.434799 1.415568 1.413538 0.000000 5.599508 1.486277 5.959962 3.704365 2.890475 8.995683 3.229381 4.536040 4.778292 3.381691 2.499835 5.582157 5.179386 3.518957 4.785388 5.644996 5.710253 6.666289 6.858475 7.679023 7.762815 0.000000 6.079950 5.179408 1.480007 2.810009 7.400018 13.337441 5.282157 4.913313 7.632877 6.742233 4.447760 9.101159 3.725998 3.037195 2.498572 7.292422 9.766444 10.042215 11.175326 11.417759 11.933179 6.365023 0.000000 2.566600 5.308899 2.557169 4.622308 5.850319 10.422086 3.481712 2.168819 4.830792 4.690159 3.912047 6.266171 1.091633 3.428854 2.167548 3.947769 7.292190 6.871914 8.618701 8.263966 9.046535 6.248168 3.999454 0.000000 2.041675 6.378861 6.762622 7.453338 4.587516 6.248986 3.899449 3.328570 2.189705 3.500206 5.318911 2.750074 4.407730 6.069724 5.702694 1.091725 4.021277 2.790578 4.974865 4.042190 4.981720 6.702489 8.112955 4.485872 0.000000 5.033027 5.197192 8.413011 7.426530 2.349489 4.641973 4.248994 5.128217 2.757901 2.843554 5.136802 2.175246 6.455619 6.468679 7.051387 3.995939 1.091430 3.430530 2.168589 3.920457 3.433613 5.160173 9.285909 7.191360 4.523285 0.000000 3.954096 7.077343 8.480028 8.651246 4.745211 4.559375 4.987453 4.926159 2.739553 4.080769 6.341375 2.186347 6.166127 7.367436 7.306667 2.745029 3.436591 1.096413 3.909960 2.158835 3.421570 6.896284 9.798983 6.421553 2.376855 4.343038 0.000000 7.066540 7.528419 10.848867 9.866975 4.637487 2.746029 6.639595 7.420873 4.713205 5.175451 7.567176 3.453566 8.791316 8.926297 9.486659 5.807911 2.173137 3.912236 1.097969 3.448480 2.186648 7.228234 11.766784 9.438416 5.971597 2.493655 5.007803 0.000000 6.351337 8.944109 10.911453 10.831825 6.217117 2.598153 7.146393 7.292680 4.712080 5.957238 8.444011 3.469266 8.590693 9.609824 9.688823 5.037271 3.922696 2.187041 3.436068 1.093818 2.167616 8.570248 12.186548 8.874278 4.570435 5.013918 2.504481 4.343411 0.000000 5.926689 1.938067 3.946842 1.002776 4.858048 11.318579 3.777407 4.530033 6.198517 4.820118 2.346955 7.414265 4.356140 1.921329 3.247281 6.574969 7.701050 8.570535 9.025371 9.782217 9.984411 2.990003 3.788066 5.341254 7.643112 7.036608 8.639612 9.421224 10.685316 0.000000 5.406879 2.114791 6.598186 4.587015 2.052591 7.939781 3.166729 4.554059 4.133505 2.823397 2.896649 4.721554 5.454785 4.164455 5.317361 5.187950 4.726264 5.820256 5.812325 6.739411 6.735049 1.100043 7.144812 6.499154 6.199897 4.198252 6.167850 6.160790 7.655664 3.919995 0.000000 5.523335 2.135866 5.753541 3.749811 3.483942 9.287726 3.371337 4.482252 4.951888 3.699084 2.711746 5.816502 5.028356 3.530476 4.653753 5.666263 6.165216 6.732799 7.306015 7.795696 8.050281 1.106130 6.243169 6.039186 6.691019 5.779851 6.802835 7.791523 8.595093 3.214093 1.823174 0.000000 6.662381 2.061134 6.599133 4.000296 3.714717 9.690460 4.246478 5.552531 5.795496 4.379651 3.347272 6.510578 6.095855 4.166648 5.530579 6.710535 6.477787 7.620510 7.545233 8.553495 8.519449 1.100920 6.787478 7.174468 7.769730 5.838782 7.912412 7.788825 9.459388 3.113879 1.816150 1.812549 0.000000 6.716376 6.271943 2.046447 3.895155 8.413631 14.203095 6.215678 5.675844 8.472365 7.685410 5.486276 9.954222 4.373767 4.085963 3.337072 8.001099 10.681107 10.831265 12.088338 12.221036 12.797699 7.438993 1.100347 4.393361 8.738683 10.239293 10.520866 12.710519 12.948666 4.869684 8.214312 7.265938 7.868463 0.000000 6.225159 4.999671 2.136183 2.754596 7.218061 13.229317 5.266890 5.034437 7.606597 6.654012 4.383009 9.041667 3.984235 3.065807 2.774323 7.358738 9.573651 10.087870 10.977778 11.430603 11.833450 6.324082 1.103606 4.357091 8.205585 8.997769 9.952581 11.489913 12.261795 3.616125 7.061065 6.394363 6.679304 1.810568 0.000000 6.545644 4.938805 2.138097 2.408480 7.429724 13.543923 5.449110 5.287073 7.900810 6.888791 4.424797 9.341898 4.225995 3.027978 2.882241 7.690451 9.977505 10.290269 11.376188 11.652544 12.147705 5.979029 1.100188 4.647196 8.574305 9.480350 10.058389 11.948707 12.424659 3.330564 6.870439 5.776458 6.290140 1.814374 1.799197 0.000000 8.425924 9.588456 12.637501 11.892706 6.640789 0.989409 8.450755 9.044304 6.196227 6.991986 9.517995 4.723857 10.435494 10.865367 11.294338 7.056862 3.939814 4.415992 2.541561 3.243212 1.985639 9.145992 13.687514 10.952233 6.907964 4.658897 5.366130 2.385881 3.569992 11.498006 8.064220 9.535092 9.756181 14.585962 13.512147 13.879914 0.000000 0.6946600 0.1153959 0.1015184 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= 245 245 245 245 245 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 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= 13861 NPrTT= 72156 LenC2= 11391 LenP2D= 36206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.07D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 243 243 244 244 244 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1105.77523132908 -1105.87041786721 -0.095186538130 -1105.89520973283 -0.024791865622 -1105.39776153081 0.497448202021 -1106.07893174528 -0.681170214465 -1106.10378590943 -0.024854164154 -1106.11178650739 -0.008000597958 -1106.11263202607 -0.000845518679 -1106.11270949462 -0.000077468550 -1106.11271979503 -0.000010300409 -1106.11276687088 -0.000047075852 -1106.11277415791 -0.000007287032 -1106.11277176488 0.000002393033 -1106.11277455202 -0.000002787141 -1106.11277462239 -0.000000070374 -1106.11277462318 -0.000000000784 -1106.11277462348 -0.000000000305 -1106.11277462351 -0.000000000025 -1106.11277462356 -0.000000000054 -1106.11277462 19 1.102303697363e+03 -6.296500155931e+03 2.233443014748e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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. 2.53985772e-01 -7.90625295e-01 -3.04701553e-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 8 8 8 8 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 -0.003674024 0.003800458 0.001219586 0.000760071 -0.014713537 -0.006066673 0.010608461 0.006794175 0.001678283 0.003460099 -0.024015841 -0.001812395 -0.027476576 -0.064457827 -0.045581022 -0.025593560 -0.006438913 0.001202477 -0.005708573 -0.001444247 0.002798201 0.007660337 0.011577424 0.003411647 -0.005424342 -0.017382861 -0.003889148 0.020917094 0.066487194 0.035205070 0.018671140 0.017554252 0.000310747 0.008223749 0.003324467 -0.001084161 0.003521443 -0.006766134 -0.001815314 -0.003495421 0.008804824 0.000533919 -0.021784389 0.009063797 0.001916857 0.006431083 0.024254750 0.009416783 0.005067690 -0.004150776 -0.011586014 0.002039300 0.004479350 0.004498215 0.001639923 0.000635547 0.001734470 -0.001096271 0.000451840 0.000637090 -0.000031083 0.001810887 0.003526119 0.004534113 -0.016988448 -0.011727949 0.011554554 0.009862906 0.001533154 -0.000171866 0.000453269 0.000106893 -0.009021291 -0.002240625 -0.000972747 -0.001621010 0.001628976 0.001903455 0.002782418 0.001374048 0.002838879 -0.004407531 -0.003555327 -0.005932695 -0.003101807 0.000074705 0.002572250 -0.003454849 0.006245919 -0.001027499 -0.000976672 -0.003334096 0.006941320 -0.003770743 0.000418394 0.005893117 -0.004164106 -0.007080359 0.003683620 0.007613526 -0.002220557 -0.000780215 0.004564525 -0.001805233 -0.001537265 0.005061770 -0.002417722 0.000335578 -0.000137183 -0.000084677 -0.000084631 0.066487194 0.013106259 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1106.13722963153 -1106.13725422298 -0.000024591450 -1106.13725495724 -0.000000734262 -1106.13741820585 -0.000163248604 -1106.13742161928 -0.000003413426 -1106.13741710428 0.000004514997 -1106.13742281274 -0.000005708459 -1106.13742311226 -0.000000299525 -1106.13742311373 -0.000000001464 -1106.13742311395 -0.000000000224 -1106.13742311400 -0.000000000053 -1106.13742311405 -0.000000000050 -1106.13742311 12 1.101032677754e+03 -6.233377067561e+03 2.202587418107e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 221412 IEndB= 221412 NGot= 402653184 MDV= 402515235 LenX= 402515235 LenY= 402448230 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. (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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 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 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 V V V V V V V -18.844461 -18.805226 -18.803548 -18.797358 -18.795207 -18.739275 -9.991090 -9.990367 -9.989295 -9.984502 -9.983033 -9.981114 -9.970341 -9.948014 -9.943147 -9.938594 -9.930901 -9.918892 -9.918853 -9.911631 -9.909605 -9.905963 -9.905618 -1.030327 -0.996650 -0.976831 -0.972513 -0.957827 -0.933759 -0.799344 -0.784695 -0.746098 -0.716506 -0.704828 -0.681280 -0.672893 -0.646648 -0.639931 -0.614370 -0.581568 -0.568985 -0.547187 -0.543950 -0.515255 -0.505790 -0.494233 -0.488019 -0.473379 -0.454475 -0.451324 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23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 O O O O O O 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 -0.224900 -0.344200 -0.265236 -0.438719 -0.273168 -0.432402 0.161521 0.242858 0.180770 0.071482 0.141742 0.338921 -0.553756 -0.067253 0.266198 -0.337917 -0.338391 -0.388874 -0.406107 -0.357991 0.285081 -0.519314 -0.498574 0.288438 0.279700 0.279018 0.237925 0.220507 0.250583 0.389645 0.304761 0.212357 0.226812 0.230372 0.228767 0.254131 0.355211 0.00000 5.01638671e-01 -3.48309020e-01 -1.46894816e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.2750 -0.8853 -0.3734 1.5965 -115.6446 -125.0143 -131.0077 -0.1299 4.8066 1.6495 8.2443 -1.1255 -7.1188 -0.1299 4.8066 1.6495 64.1889 -60.3299 6.9357 10.2172 -55.3255 -102.0412 -25.2920 -5.4654 6.9986 -32.0129 -9780.3912 -1473.8892 -479.5833 428.4563 600.7211 -185.8092 -199.7984 170.0773 -213.2862 -1999.6143 -1781.3869 -349.8317 41.0157 43.4632 -35.5136 0 -1106.1374231 5.184E-9 1.155E-5 6.1294358,-0.8367642,-5.2926716,-0.0965946,3.5736065,1.2263412 C01 [X(C17H14O6)] 0.5016387 -0.348309 -0.1468948 @ 0.000021037 -0.000000793 0.000012114 -0.000012525 -0.000020752 -0.000003139 -0.000000831 0.000011531 -0.000013741 -0.000007751 -0.000005030 0.000007922 -0.000017785 -0.000006118 -0.000012268 -0.000019985 -0.000001310 -0.000001511 -0.000018308 -0.000024959 -0.000011858 0.000002769 0.000014426 0.000000494 0.000027758 -0.000002518 -0.000002060 0.000013347 0.000017337 0.000017195 0.000011724 0.000034541 0.000004294 -0.000025065 0.000006845 0.000008413 -0.000007021 -0.000004649 0.000004238 0.000005973 -0.000023807 -0.000000799 0.000016304 -0.000003839 -0.000008228 -0.000032006 -0.000005101 -0.000008307 0.000005797 -0.000000600 -0.000002511 0.000016223 -0.000001008 -0.000001526 -0.000000476 -0.000005160 -0.000011686 -0.000022887 -0.000004196 -0.000001219 0.000031219 0.000012243 0.000009170 0.000008645 0.000011363 0.000009440 0.000007961 -0.000008647 0.000039994 0.000001694 0.000000111 -0.000001744 0.000005522 0.000001939 0.000002496 0.000003158 0.000000248 0.000000510 0.000002395 -0.000002283 -0.000000874 -0.000002883 0.000002756 0.000002938 0.000001985 0.000000036 -0.000001212 -0.000012777 0.000009814 -0.000001527 0.000000392 -0.000004252 -0.000005338 -0.000000609 -0.000004938 -0.000006853 -0.000002139 -0.000008152 -0.000000349 -0.000000603 -0.000000300 -0.000002944 0.000000100 0.000005809 -0.000009188 -0.000001228 0.000008469 -0.000010392 0.000000875 0.000000945 0.000000056 300.1782999999998 AuxInfo=1/0/N:23,22,17,18,19,20,13,16,12,21,9,8,15,7,10,14,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;;s5s7s9;s2s7;s9;s8;s4s11;s3s13s14;s1s9;s12;s12;s17;s18;s6s19s20;s2;s3;s13;s16;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2065 CBGUSER 000252471 EM64L-G09RevD.01 16-Feb-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 105 C1[X(C17H14O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 300.1782999999998 0 1 AuxInfo=1/0/N:23,22,17,18,19,20,13,16,12,21,9,8,15,7,10,14,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;;s5s7s9;s2s7;s9;s8;s4s11;s3s13s14;s1s9;s12;s12;s17;s18;s6s19s20;s2;s3;s13;s16;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-21540.inp" -scrdir="/scratch/" chk=000252471-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 000252471 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 16 16 16 16 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 15.9949146 15.9949146 15.9949146 15.9949146 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 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 0 0 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| 0.000155 0.000045 0.042605 0.009562 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -1.787546e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1823.6195962955 258 608 258 82 82 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 0 300.1782999999998 AuxInfo=1/0/N:23,22,17,18,19,20,13,16,12,21,9,8,15,7,10,14,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;;s5s7s9;s2s7;s9;s8;s4s11;s3s13s14;s1s9;s12;s12;s17;s18;s6s19s20;s2;s3;s13;s16;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.002924 0.000000 4.725132 4.841576 0.000000 5.593601 2.576149 2.980256 0.000000 4.178852 2.964909 6.610289 5.287428 0.000000 7.867213 9.431803 12.218450 11.649638 6.482897 0.000000 2.473157 2.548898 4.294592 3.750319 2.429397 8.098082 0.000000 1.409134 3.768437 3.660357 4.186653 3.702762 8.581762 1.431439 0.000000 2.447551 4.618486 6.480163 6.263635 2.417358 5.738694 2.520518 2.852548 0.000000 2.900573 3.149831 5.770471 5.008052 1.280483 6.678285 1.484574 2.523765 1.489683 0.000000 3.727112 1.411296 3.786935 2.419293 3.007717 9.244356 1.432028 2.411069 3.881774 2.590971 0.000000 3.780215 5.673587 7.966091 7.590865 2.943663 4.252413 3.908173 4.337578 1.487362 2.599583 5.174781 0.000000 2.367089 4.218024 2.362352 3.728385 4.917818 9.964804 2.502720 1.401137 4.247415 3.836040 2.820510 5.729307 0.000000 4.194064 2.326891 2.515245 1.399873 4.418158 10.559438 2.496337 2.787685 5.008890 3.883840 1.421062 6.401210 2.435545 0.000000 3.677305 3.672039 1.389347 2.462937 5.225454 10.897489 2.909874 2.434502 5.171384 4.388567 2.474836 6.649138 1.409884 1.427020 0.000000 1.383440 5.287392 5.997029 6.427468 3.641304 6.485885 2.815378 2.404283 1.377681 2.474047 4.240989 2.470640 3.641664 5.060203 4.833585 0.000000 4.920679 5.855010 8.768359 8.023372 2.910115 3.752593 4.573766 5.271212 2.542082 3.122732 5.644330 1.421763 6.654040 6.964606 7.413295 3.694921 0.000000 4.325779 6.875995 8.802203 8.686248 4.246470 3.694671 4.974080 5.158397 2.526364 3.815754 6.295465 1.425254 6.494466 7.449058 7.548913 2.978053 2.439049 0.000000 6.172855 7.142704 10.167774 9.391475 4.181078 2.479175 5.967329 6.635361 3.834084 4.505433 7.020196 2.463631 8.024126 8.358550 8.814753 4.865933 1.409307 2.814287 0.000000 5.708294 8.006668 10.196670 9.966973 5.208376 2.402079 6.282393 6.546357 3.826992 5.015787 7.557391 2.472564 7.891662 8.768792 8.929671 4.345877 2.829126 1.406675 2.451632 0.000000 6.502648 8.121771 10.814041 10.281875 5.179397 1.405537 6.700470 7.181035 4.334882 5.292629 7.869801 2.848063 8.566999 9.169643 9.492434 5.127050 2.446083 2.434798 1.415568 1.413537 0.000000 5.599508 1.486277 5.959962 3.704365 2.890475 8.995683 3.229381 4.536039 4.778292 3.381691 2.499834 5.582157 5.179385 3.518956 4.785388 5.644995 5.710253 6.666288 6.858474 7.679022 7.762814 0.000000 6.079950 5.179408 1.480006 2.810009 7.400019 13.337441 5.282157 4.913314 7.632877 6.742233 4.447760 9.101159 3.725998 3.037195 2.498573 7.292422 9.766444 10.042215 11.175326 11.417759 11.933179 6.365023 0.000000 2.566600 5.308899 2.557169 4.622307 5.850319 10.422087 3.481712 2.168819 4.830792 4.690158 3.912048 6.266171 1.091634 3.428855 2.167548 3.947769 7.292190 6.871915 8.618701 8.263966 9.046534 6.248168 3.999454 0.000000 2.041675 6.378861 6.762622 7.453337 4.587516 6.248987 3.899450 3.328569 2.189706 3.500206 5.318911 2.750075 4.407730 6.069724 5.702693 1.091726 4.021278 2.790579 4.974865 4.042190 4.981721 6.702489 8.112954 4.485872 0.000000 5.033027 5.197192 8.413011 7.426530 2.349488 4.641974 4.248994 5.128217 2.757901 2.843554 5.136802 2.175246 6.455619 6.468679 7.051387 3.995940 1.091431 3.430530 2.168589 3.920457 3.433613 5.160172 9.285909 7.191360 4.523286 0.000000 3.954095 7.077342 8.480028 8.651245 4.745211 4.559376 4.987452 4.926158 2.739553 4.080768 6.341375 2.186347 6.166127 7.367436 7.306667 2.745029 3.436591 1.096414 3.909960 2.158835 3.421570 6.896283 9.798983 6.421552 2.376855 4.343038 0.000000 7.066540 7.528419 10.848868 9.866975 4.637487 2.746029 6.639595 7.420872 4.713204 5.175451 7.567176 3.453566 8.791316 8.926296 9.486658 5.807911 2.173136 3.912235 1.097969 3.448479 2.186648 7.228234 11.766784 9.438415 5.971597 2.493655 5.007803 0.000000 6.351337 8.944108 10.911453 10.831825 6.217117 2.598154 7.146393 7.292680 4.712079 5.957238 8.444011 3.469267 8.590694 9.609824 9.688823 5.037271 3.922695 2.187041 3.436068 1.093818 2.167616 8.570247 12.186548 8.874278 4.570436 5.013919 2.504481 4.343412 0.000000 5.926689 1.938067 3.946842 1.002775 4.858048 11.318580 3.777407 4.530033 6.198517 4.820118 2.346955 7.414265 4.356140 1.921329 3.247281 6.574968 7.701051 8.570535 9.025372 9.782217 9.984411 2.990003 3.788066 5.341254 7.643112 7.036608 8.639611 9.421224 10.685316 0.000000 5.406879 2.114791 6.598187 4.587015 2.052591 7.939781 3.166729 4.554059 4.133505 2.823397 2.896648 4.721553 5.454785 4.164455 5.317361 5.187950 4.726264 5.820255 5.812324 6.739411 6.735048 1.100043 7.144812 6.499154 6.199897 4.198251 6.167850 6.160789 7.655664 3.919995 0.000000 5.523335 2.135865 5.753542 3.749811 3.483942 9.287727 3.371336 4.482251 4.951887 3.699083 2.711745 5.816502 5.028356 3.530475 4.653753 5.666262 6.165216 6.732799 7.306014 7.795696 8.050280 1.106129 6.243169 6.039185 6.691018 5.779851 6.802835 7.791523 8.595092 3.214093 1.823174 0.000000 6.662381 2.061133 6.599133 4.000296 3.714717 9.690460 4.246478 5.552531 5.795495 4.379651 3.347271 6.510577 6.095855 4.166647 5.530579 6.710535 6.477787 7.620510 7.545232 8.553494 8.519448 1.100920 6.787478 7.174468 7.769730 5.838782 7.912411 7.788825 9.459387 3.113880 1.816150 1.812548 0.000000 6.716376 6.271943 2.046446 3.895154 8.413631 14.203095 6.215678 5.675844 8.472365 7.685410 5.486275 9.954221 4.373767 4.085963 3.337072 8.001098 10.681107 10.831265 12.088337 12.221035 12.797699 7.438993 1.100346 4.393360 8.738683 10.239293 10.520866 12.710519 12.948666 4.869684 8.214312 7.265937 7.868462 0.000000 6.225159 4.999671 2.136183 2.754596 7.218061 13.229317 5.266890 5.034438 7.606598 6.654012 4.383009 9.041666 3.984235 3.065807 2.774324 7.358738 9.573652 10.087870 10.977778 11.430603 11.833450 6.324082 1.103606 4.357091 8.205585 8.997769 9.952581 11.489913 12.261795 3.616125 7.061066 6.394363 6.679304 1.810568 0.000000 6.545643 4.938804 2.138096 2.408480 7.429724 13.543923 5.449110 5.287073 7.900810 6.888790 4.424797 9.341897 4.225994 3.027977 2.882241 7.690450 9.977505 10.290268 11.376187 11.652544 12.147704 5.979028 1.100188 4.647196 8.574304 9.480349 10.058389 11.948706 12.424659 3.330564 6.870439 5.776457 6.290140 1.814374 1.799197 0.000000 8.425925 9.588456 12.637502 11.892706 6.640790 0.989409 8.450755 9.044304 6.196227 6.991986 9.517996 4.723857 10.435495 10.865367 11.294338 7.056862 3.939814 4.415992 2.541562 3.243212 1.985639 9.145992 13.687515 10.952234 6.907965 4.658898 5.366130 2.385882 3.569993 11.498007 8.064220 9.535092 9.756181 14.585962 13.512148 13.879914 0.000000 C17H14O6 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 0 300.1782999999998 AuxInfo=1/0/N:23,22,17,18,19,20,13,16,12,21,9,8,15,7,10,14,11,6,5,4,3,2,1/E:(3,4)(5,6)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.1/rA:37OOOOO1OC3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHH/rB:;;;;;;s1s7;;s5s7s9;s2s7;s9;s8;s4s11;s3s13s14;s1s9;s12;s12;s17;s18;s6s19s20;s2;s3;s13;s16;s17;s18;s19;s20;s4;s22;s22;s22;s23;s23;s23;s6;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6946601 0.1153959 0.1015184 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= 13861 NPrTT= 72156 LenC2= 11391 LenP2D= 36206. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 258 RedAO= T EigKep= 2.07D-04 NBF= 258 NBsUse= 258 1.00D-06 EigRej= -1.00D+00 NBFU= 258 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= 244 244 244 244 244 MxSgAt= 37 MxSgA2= 37. 1 Closed 1 0 1 -1105.80346322764 -1105.77605539123 0.027407836418 -1105.61599876703 0.160056624198 -1105.77632074819 -0.160321981165 -1106.09224255412 -0.315921805927 -1106.11856445798 -0.026321903863 -1106.13484092172 -0.016276463737 -1106.13683778734 -0.001996865624 -1106.13730836631 -0.000470578963 -1106.13735643085 -0.000048064547 -1106.13736011991 -0.000003689059 -1106.13738129612 -0.000021176208 -1106.13738410445 -0.000002808329 -1106.13737761242 0.000006492026 -1106.13738721283 -0.000009600402 -1106.13738751605 -0.000000303229 -1106.13738752148 -0.000000005428 -1106.13738752183 -0.000000000346 -1106.13738752189 -0.000000000061 -1106.13738752187 0.000000000019 -1106.13738752 20 1.101032931017e+03 -6.233377712141e+03 2.202587797307e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 221836 IEndB= 221836 NGot= 402653184 MDV= 402514811 LenX= 402514811 LenY= 402447806 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= 402652552 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= 710000000 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= 1.44D-14 1.00D-09 XBig12= 1.01D+03 1.71D+01. AX will form 111 AO Fock derivatives at one time. 111 vectors produced by pass 1 Test12= 1.44D-14 1.00D-09 XBig12= 3.44D+02 3.09D+00. 111 vectors produced by pass 2 Test12= 1.44D-14 1.00D-09 XBig12= 2.56D+00 1.10D-01. 111 vectors produced by pass 3 Test12= 1.44D-14 1.00D-09 XBig12= 1.75D-03 2.68D-03. 94 vectors produced by pass 4 Test12= 1.44D-14 1.00D-09 XBig12= 5.01D-07 4.29D-05. 19 vectors produced by pass 5 Test12= 1.44D-14 1.00D-09 XBig12= 4.99D-11 4.55D-07. 2 vectors produced by pass 6 Test12= 1.44D-14 1.00D-09 XBig12= 7.81D-15 5.06D-09. InvSVY: IOpt=1 It= 1 EMax= 4.26D-14 Solved reduced A of dimension 559 with 114 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 233.73 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 386.057 16.772 206.457 2.735 -15.152 108.664 675.679 74.630 513.224 4.715 -64.232 187.451 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4426.300S 2018-02-16T02:30:56.000+01:00 -18.84445 -18.80522 -18.80354 -18.79736 -18.79520 -18.73928 -9.99108 -9.99037 -9.98929 -9.98449 -9.98303 -9.98111 -9.97034 -9.94801 -9.94314 -9.93858 -9.93090 -9.91889 -9.91885 -9.91163 -9.90960 -9.90596 -9.90561 -1.03032 -0.99665 -0.97683 -0.97251 -0.95782 -0.93376 -0.79934 -0.78469 -0.74610 -0.71650 -0.70483 -0.68128 -0.67289 -0.64664 -0.63993 -0.61437 -0.58157 -0.56898 -0.54719 -0.54395 -0.51525 -0.50579 -0.49423 -0.48801 -0.47338 -0.45447 -0.45132 -0.43724 -0.42841 -0.41844 -0.41047 -0.40871 -0.40657 -0.39445 -0.39130 -0.38238 -0.37838 -0.37404 -0.36365 -0.35930 -0.35899 -0.34772 -0.34618 -0.33085 -0.32936 -0.31984 -0.31374 -0.31078 -0.29873 -0.29491 -0.28405 -0.27793 -0.25838 -0.23781 -0.23005 -0.21282 -0.19848 -0.19639 -0.18608 -0.09243 -0.06220 -0.03972 -0.03763 -0.02042 0.00721 0.03078 0.03625 0.04269 0.05321 0.07799 0.08923 0.09560 0.09831 0.10653 0.11228 0.11838 0.12782 0.14110 0.14336 0.15112 0.15481 0.15945 0.16581 0.17087 0.17346 0.17783 0.18420 0.18860 0.19170 0.20180 0.21065 0.21336 0.21672 0.21869 0.22502 0.22817 0.23724 0.24350 0.24914 0.25895 0.26645 0.27580 0.27788 0.28517 0.28737 0.29397 0.29983 0.30828 0.30947 0.31670 0.31985 0.32989 0.33297 0.34183 0.34759 0.35092 0.35804 0.36453 0.36692 0.37322 0.37819 0.38732 0.39456 0.39823 0.40224 0.40339 0.40708 0.41360 0.41656 0.42598 0.43043 0.43730 0.43898 0.44938 0.46154 0.46797 0.48811 0.50252 0.50677 0.50871 0.51635 0.52373 0.53833 0.55220 0.56391 0.57976 0.58091 0.59781 0.61460 0.62229 0.62894 0.64603 0.65553 0.66946 0.68285 0.69377 0.70159 0.70672 0.72191 0.73994 0.76189 0.77063 0.79093 0.80273 0.81619 0.82815 0.83967 0.84729 0.85626 0.86591 0.88055 0.89459 0.90235 0.91913 0.93195 0.93778 0.94630 0.95134 0.96076 0.98132 1.00129 1.00980 1.01360 1.03702 1.04736 1.05246 1.05710 1.06140 1.08650 1.09142 1.09832 1.10588 1.11638 1.15063 1.16536 1.18142 1.19068 1.19319 1.21524 1.22559 1.24450 1.27712 1.30552 1.35234 1.39173 1.46559 1.64685 1.71480 1.71508 1.75000 1.77043 1.81548 22.22735 22.38789 22.47625 22.51380 22.51734 22.54388 22.55343 22.57258 22.57947 22.60309 22.63991 22.67523 22.69971 22.70733 22.72466 22.77470 22.77939 41.48602 41.51526 41.52761 41.54038 41.55895 41.58342 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 O O O O 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 -0.224959 -0.344290 -0.265259 -0.438704 -0.273159 -0.432419 0.161102 0.243259 0.180799 0.071423 0.141862 0.338811 -0.553853 -0.067344 0.266378 -0.337906 -0.338516 -0.388723 -0.406109 -0.358005 0.285144 -0.519168 -0.498582 0.288458 0.279699 0.279075 0.237917 0.220509 0.250587 0.389650 0.304740 0.212310 0.226779 0.230377 0.228774 0.254134 0.355208 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 22 23 O O O O O O C C C C C C C C C C C C C C C C C -0.224959 -0.344290 -0.265259 -0.049054 -0.273159 -0.077211 0.161102 0.243259 0.180799 0.071423 0.141862 0.338811 -0.265395 -0.067344 0.266378 -0.058207 -0.059442 -0.150806 -0.185600 -0.107418 0.285144 0.224661 0.214703 0.00000 -5.00763678e-01 3.79059222e-01 -5.40012999e-03 3.86056722e+02 1.67720863e+01 2.06457229e+02 2.73474284e+00 -1.51520266e+01 1.08663776e+02 -5.6575 -2.8359 -0.0005 -0.0003 0.0009 4.8993 23.0374 31.0101 46.2402 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 22.9809 30.9857 46.2318 56.8407 68.5080 100.3991 115.1529 123.0558 153.1876 155.2169 181.1069 196.5722 217.9198 224.9994 253.9392 257.0283 311.0780 330.5137 338.9362 346.2444 353.1462 366.9589 387.6019 411.8223 417.0551 419.5199 445.3181 470.0819 483.2741 526.2829 528.3639 575.6761 579.6443 603.1638 625.4054 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