Gaussian 09 GINC-KIMIK2123 CBGUSER 000089194 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 218.1439999999999 0 1 AuxInfo=1/0/N:17,15,16,14,13,11,10,9,8,7,6,5,12,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.1/rA:32OOO1NCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s5;s7s8;s6;s7;s2s3s4;s10;s11s13;s1;s2;s16;s5;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-22498.inp" -scrdir="/scratch/" chk=000089194.chk nprocshared=8 mem=31GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000089194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 13 13 14 15 15 15 16 16 16 17 17 17 5 15 12 16 12 5 6 12 8 18 7 10 9 11 9 19 20 13 21 14 22 14 23 24 25 26 27 17 28 29 30 31 32 1.4254 1.4192 1.3749 1.4325 1.2281 1.479 1.445 1.415 1.4911 1.0974 1.4104 1.4051 1.4582 1.4044 1.3336 1.0871 1.084 1.3987 1.0831 1.3908 1.0879 1.3885 1.0865 1.0857 1.094 1.0951 1.0943 1.5139 1.0956 1.0956 1.0935 1.095 1.0949 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 12 5 5 6 1 1 1 4 4 8 4 4 7 6 6 9 5 5 9 7 7 8 6 6 13 7 7 14 2 2 3 10 10 14 11 11 13 1 1 1 25 25 26 2 2 2 17 17 28 16 16 16 30 30 31 1 2 4 4 4 5 5 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 16 6 12 12 4 8 18 8 18 18 7 10 10 9 11 11 9 19 19 8 20 20 13 21 21 14 22 22 3 4 4 14 23 23 13 24 24 25 26 27 26 27 27 17 28 29 28 29 29 30 31 32 31 32 32 111.3311 116.3806 118.3524 119.1058 122.5418 109.1283 108.161 109.3708 114.8671 107.6762 107.5378 119.5924 122.6657 117.7378 120.9032 120.6188 118.4677 123.4599 118.588 117.8935 119.1425 119.7738 121.0813 121.2771 122.9324 115.7409 120.4921 120.7385 118.769 121.7506 111.97 126.2722 120.2937 119.7952 119.909 119.5594 120.2047 120.2337 111.4654 112.0301 107.5199 111.0056 106.8865 107.6575 109.0051 109.4275 109.4353 109.7323 109.7334 109.4923 110.9682 110.5901 110.5836 108.8636 108.8683 106.8531 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 15 15 15 5 5 5 16 16 12 12 12 6 6 6 12 12 12 5 5 12 12 5 5 6 6 1 1 4 4 18 18 4 4 10 10 4 4 7 7 6 6 11 11 6 6 9 9 5 5 19 19 6 6 21 21 7 7 22 22 10 10 23 23 2 2 2 28 28 28 29 29 29 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 16 5 5 5 15 15 15 12 12 16 16 16 5 5 5 5 5 5 6 6 6 6 12 12 12 12 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 17 4 8 18 25 26 27 3 4 17 28 29 1 8 18 1 8 18 7 10 7 10 2 3 2 3 9 19 9 19 9 19 9 11 9 11 13 21 13 21 8 20 8 20 14 22 14 22 7 20 7 20 14 23 14 23 13 24 13 24 11 24 11 24 30 31 32 30 31 32 30 31 32 174.3928 -60.0021 56.8373 79.0141 -46.059 -164.1499 -0.0004 -179.0837 179.9999 -59.9917 59.9854 99.4311 -22.1946 -141.9494 -80.5578 157.8165 38.0617 15.8542 -163.3899 -164.1573 16.5986 -0.9663 -179.9994 179.0453 0.0122 -108.1784 74.6676 13.9719 -163.1821 133.8035 -43.3505 0.1933 179.0041 179.4744 -1.7148 -179.3583 3.3137 1.3843 -175.9437 -9.1558 171.3968 172.0083 -7.439 0.9342 -179.2885 179.7734 -0.4492 1.4923 -179.0678 178.6648 -1.8953 -0.2535 -179.7255 177.257 -2.2151 0.2408 179.7002 -179.5409 -0.0815 -0.5804 179.9603 178.891 -0.5682 179.9739 -59.106 59.0522 60.1539 -178.926 -60.7678 -60.1959 60.7243 178.8824 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 171 192 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44953 LenC2= 8010 LenP2D= 26395. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.17D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 Using GEDIIS/GDIIS optimizer. local minimum Step number 33 out of a maximum of 171 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00144 0.00224 0.00328 0.00476 0.00612 0.00891 0.01172 0.01444 0.01614 0.01831 0.01894 0.02018 0.02053 0.02094 0.02125 0.02156 0.02194 0.02215 0.02223 0.02434 0.05180 0.05446 0.05620 0.05673 0.05847 0.06923 0.07897 0.08709 0.10027 0.11026 0.11088 0.13567 0.14644 0.15203 0.15877 0.15951 0.15987 0.15994 0.16002 0.16009 0.16024 0.16102 0.16142 0.16765 0.18953 0.19519 0.21738 0.22031 0.22479 0.22875 0.23232 0.24425 0.24767 0.25203 0.27551 0.30289 0.31073 0.31503 0.32976 0.33463 0.34111 0.34148 0.34194 0.34246 0.34324 0.34373 0.34477 0.34552 0.35042 0.35116 0.35214 0.35313 0.35500 0.35683 0.36377 0.37172 0.38641 0.39186 0.41388 0.42072 0.43400 0.44297 0.45786 0.46947 0.47457 0.51028 0.52401 0.60435 0.73729 0.90773 RFO step: Lambda=-5.06285849D-08. 1 2 3 0.00143659 0.00000166 0.00000000 0.00000136 0.00000003 0.00000003 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 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 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 2.82757 2.77289 2.65784 2.82219 2.37254 2.79556 2.72486 2.65688 2.83684 2.08485 2.70871 2.68031 2.75668 2.68192 2.57259 2.06849 2.07182 2.66651 2.05842 2.65784 2.07265 2.67288 2.07030 2.06903 2.09700 2.09492 2.08218 2.88237 2.08695 2.08786 2.08852 2.08564 2.08585 1.98021 1.99834 2.09925 2.05578 2.12445 1.88394 1.90631 1.88258 1.96729 1.87963 1.94135 2.05542 2.14706 2.08069 2.09257 2.08407 2.10653 2.12246 2.02928 2.12940 2.10990 2.06446 2.10865 2.09697 2.09509 2.09087 2.11611 2.06657 2.10048 2.13061 1.93762 2.21480 2.11272 2.07441 2.09606 2.07567 2.10359 2.10392 1.95477 1.93805 1.84357 1.91175 1.89983 1.91430 1.86175 1.89036 1.89274 1.96478 1.96389 1.88783 1.91164 1.93979 1.93762 1.88899 1.88801 1.89639 2.33511 -1.80350 0.30869 1.18868 -0.95475 -3.02885 0.01868 -3.10511 -3.11019 -0.99117 1.05372 1.56052 -0.54634 -2.69432 -1.49040 2.68592 0.53795 0.38918 -2.75573 -2.84672 0.29155 -0.03004 3.13041 -3.07957 0.08088 -1.71968 1.35461 0.37434 -2.83456 2.48749 -0.72141 -0.02831 3.12008 3.11648 -0.01831 -3.12661 -0.00959 0.01161 3.12864 -0.14275 3.01858 2.99195 -0.12990 0.01205 -3.13725 -3.12269 0.01120 -0.04634 3.07501 -3.11675 0.00459 0.00169 -3.14081 -3.11540 0.02529 0.00118 3.13954 -3.13255 0.00581 -0.00817 3.13666 3.13434 -0.00402 -3.13579 -1.04938 1.06356 1.07636 -3.12042 -1.00747 -1.06235 1.02405 3.13700 -0.00008 0.00002 -0.00001 0.00002 0.00000 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00001 -0.00004 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00004 -0.00003 -0.00004 0.00002 0.00002 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 -0.00001 0.00000 -0.00002 0.00000 -0.00003 -0.00001 -0.00001 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 -0.00001 -0.00001 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-0.00014 -0.00021 0.00005 0.00016 0.00004 0.00005 -0.00006 0.00005 -0.00007 -0.00001 -0.00005 0.00004 0.00001 -0.00001 0.00000 0.00000 -0.00042 -0.00042 -0.00051 -0.00225 -0.00208 -0.00227 -0.00013 -0.00008 0.00131 0.00141 0.00140 0.00020 0.00035 0.00019 0.00028 0.00043 0.00028 -0.00004 -0.00006 -0.00012 -0.00014 -0.00073 -0.00067 -0.00065 -0.00059 -0.00028 -0.00055 -0.00034 -0.00061 -0.00014 -0.00041 -0.00029 -0.00013 -0.00028 -0.00011 0.00011 0.00008 0.00009 0.00006 0.00031 0.00025 0.00014 0.00008 0.00005 0.00006 0.00022 0.00023 0.00004 0.00010 0.00032 0.00039 -0.00002 0.00003 0.00001 0.00006 0.00002 0.00002 0.00001 0.00000 -0.00004 -0.00003 -0.00009 -0.00009 -0.00021 -0.00022 -0.00019 -0.00032 -0.00034 -0.00030 -0.00030 -0.00031 -0.00027 -0.00012 0.00006 0.00002 0.00004 0.00004 0.00002 -0.00007 -0.00011 0.00003 -0.00004 0.00003 -0.00004 -0.00004 -0.00003 -0.00009 -0.00001 -0.00001 -0.00005 0.00001 -0.00004 -0.00001 -0.00005 -0.00001 -0.00002 0.00000 0.00002 -0.00007 -0.00004 -0.00003 -0.00002 -0.00001 -0.00003 -0.00003 -0.00015 -0.00002 0.00000 -0.00004 0.00004 0.00003 -0.00014 0.00008 0.00001 -0.00006 0.00008 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00005 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00004 0.00003 -0.00001 -0.00001 0.00002 0.00000 -0.00003 0.00003 0.00000 0.00001 -0.00001 0.00002 0.00000 -0.00002 -0.00005 0.00003 0.00001 -0.00007 0.00001 0.00007 -0.00004 0.00001 -0.00010 0.00009 -0.00003 0.00006 0.00004 -0.00003 -0.00002 -0.00001 0.00001 0.00000 -0.00084 -0.00089 -0.00082 -0.00016 -0.00006 -0.00017 -0.00025 -0.00023 0.00161 0.00170 0.00172 -0.00003 0.00012 0.00005 -0.00012 0.00002 -0.00004 -0.00009 -0.00009 0.00001 0.00000 -0.00004 -0.00002 -0.00013 -0.00011 -0.00005 0.00009 -0.00010 0.00004 -0.00012 0.00003 0.00003 -0.00001 0.00004 -0.00001 0.00006 0.00009 0.00005 0.00009 -0.00002 0.00013 0.00002 0.00017 -0.00003 -0.00005 -0.00008 -0.00010 0.00006 -0.00009 -0.00009 -0.00025 -0.00006 -0.00007 -0.00009 -0.00010 0.00003 0.00002 0.00005 0.00004 0.00002 0.00003 0.00003 0.00004 0.00024 0.00024 0.00021 0.00021 0.00021 0.00018 0.00008 0.00007 0.00004 0.00007 0.00006 -0.00001 0.00012 -0.00005 -0.00006 0.00002 0.00002 -0.00004 -0.00005 -0.00001 0.00002 -0.00002 0.00000 -0.00005 0.00000 -0.00001 -0.00001 0.00000 -0.00001 0.00000 -0.00002 0.00000 -0.00001 0.00003 -0.00002 -0.00004 -0.00003 -0.00004 0.00001 0.00001 -0.00001 -0.00001 -0.00003 0.00002 0.00004 -0.00003 0.00000 0.00002 -0.00029 0.00003 0.00009 0.00004 0.00011 0.00000 0.00004 -0.00004 0.00005 0.00002 -0.00007 0.00006 -0.00010 0.00003 -0.00002 0.00002 0.00000 0.00001 -0.00004 0.00003 0.00001 -0.00004 0.00003 0.00001 -0.00005 0.00005 0.00002 -0.00003 0.00001 -0.00003 0.00001 0.00001 -0.00004 0.00017 -0.00012 -0.00028 0.00006 0.00024 0.00000 0.00005 -0.00016 0.00014 -0.00010 0.00005 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00125 -0.00130 -0.00132 -0.00241 -0.00214 -0.00244 -0.00038 -0.00031 0.00292 0.00311 0.00312 0.00017 0.00047 0.00024 0.00016 0.00045 0.00023 -0.00013 -0.00015 -0.00012 -0.00014 -0.00077 -0.00069 -0.00078 -0.00070 -0.00033 -0.00045 -0.00044 -0.00057 -0.00025 -0.00038 -0.00026 -0.00014 -0.00024 -0.00011 0.00017 0.00017 0.00015 0.00015 0.00029 0.00037 0.00016 0.00025 0.00002 0.00001 0.00014 0.00014 0.00010 0.00001 0.00023 0.00014 -0.00008 -0.00004 -0.00008 -0.00004 0.00005 0.00004 0.00006 0.00005 -0.00002 -0.00001 -0.00006 -0.00005 0.00003 0.00001 0.00002 -0.00011 -0.00013 -0.00013 -0.00022 -0.00023 -0.00023 2.82764 2.77294 2.65783 2.82231 2.37249 2.79550 2.72487 2.65690 2.83680 2.08480 2.70870 2.68033 2.75666 2.68192 2.57254 2.06849 2.07181 2.66650 2.05842 2.65783 2.07265 2.67286 2.07031 2.06902 2.09703 2.09491 2.08214 2.88234 2.08692 2.08788 2.08853 2.08563 2.08584 1.98017 1.99836 2.09929 2.05575 2.12445 1.88396 1.90602 1.88261 1.96738 1.87967 1.94146 2.05542 2.14710 2.08065 2.09261 2.08409 2.10646 2.12253 2.02918 2.12944 2.10988 2.06448 2.10865 2.09698 2.09504 2.09090 2.11612 2.06653 2.10051 2.13062 1.93756 2.21485 2.11275 2.07437 2.09607 2.07564 2.10360 2.10393 1.95472 1.93822 1.84345 1.91147 1.89989 1.91454 1.86175 1.89041 1.89259 1.96492 1.96379 1.88788 1.91163 1.93981 1.93761 1.88898 1.88803 1.89639 2.33386 -1.80480 0.30737 1.18626 -0.95689 -3.03129 0.01830 -3.10542 -3.10728 -0.98806 1.05684 1.56069 -0.54588 -2.69407 -1.49024 2.68637 0.53818 0.38905 -2.75589 -2.84684 0.29141 -0.03081 3.12973 -3.08036 0.08018 -1.72001 1.35415 0.37389 -2.83513 2.48724 -0.72178 -0.02857 3.11995 3.11624 -0.01843 -3.12644 -0.00942 0.01176 3.12878 -0.14247 3.01896 2.99211 -0.12965 0.01207 -3.13724 -3.12254 0.01133 -0.04624 3.07501 -3.11652 0.00474 0.00161 -3.14085 -3.11548 0.02525 0.00123 3.13958 -3.13250 0.00585 -0.00819 3.13665 3.13428 -0.00406 -3.13577 -1.04937 1.06358 1.07624 -3.12055 -1.00760 -1.06257 1.02382 3.13677 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000083 0.000012 0.006029 0.001437 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -1.323443e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 1 1 2 2 3 4 4 4 5 5 6 6 7 7 8 8 9 10 10 11 11 13 13 14 15 15 15 16 16 16 17 17 17 5 15 12 16 12 5 6 12 8 18 7 10 9 11 9 19 20 13 21 14 22 14 23 24 25 26 27 17 28 29 30 31 32 1.4963 1.4673 1.4065 1.4934 1.2555 1.4793 1.4419 1.406 1.5012 1.1033 1.4334 1.4184 1.4588 1.4192 1.3614 1.0946 1.0964 1.4111 1.0893 1.4065 1.0968 1.4144 1.0956 1.0949 1.1097 1.1086 1.1018 1.5253 1.1044 1.1049 1.1052 1.1037 1.1038 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 12 5 5 6 1 1 1 4 4 8 4 4 7 6 6 9 5 5 9 7 7 8 6 6 13 7 7 14 2 2 3 10 10 14 11 11 13 1 1 1 25 25 26 2 2 2 17 17 28 16 16 16 30 30 31 1 2 4 4 4 5 5 5 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 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 15 16 6 12 12 4 8 18 8 18 18 7 10 10 9 11 11 9 19 19 8 20 20 13 21 21 14 22 22 3 4 4 14 23 23 13 24 24 25 26 27 26 27 27 17 28 29 28 29 29 30 31 32 31 32 32 113.4574 114.4963 120.2784 117.7878 121.7222 107.9419 109.2237 107.8639 112.7174 107.6949 111.2313 117.7672 123.0176 119.215 119.8952 119.4083 120.6953 121.6081 116.2691 122.0059 120.8886 118.2847 120.8169 120.1475 120.0396 119.798 121.2442 118.4056 120.3487 122.0752 111.0173 126.8986 121.05 118.8548 120.0951 118.927 120.5269 120.5458 112.0 111.0423 105.6288 109.5349 108.8522 109.6813 106.6704 108.3096 108.4463 112.5739 112.5224 108.1645 109.5291 111.142 111.0174 108.2313 108.1748 108.6553 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 15 15 15 5 5 5 16 16 12 12 12 6 6 6 12 12 12 5 5 12 12 5 5 6 6 1 1 4 4 18 18 4 4 10 10 4 4 7 7 6 6 11 11 6 6 9 9 5 5 19 19 6 6 21 21 7 7 22 22 10 10 23 23 2 2 2 28 28 28 29 29 1 1 1 1 1 1 2 2 2 2 2 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 10 10 10 10 11 11 11 11 13 13 13 13 16 16 16 16 16 16 16 16 5 5 5 15 15 15 12 12 16 16 16 5 5 5 5 5 5 6 6 6 6 12 12 12 12 8 8 8 8 8 8 7 7 7 7 10 10 10 10 9 9 9 9 11 11 11 11 9 9 9 9 13 13 13 13 14 14 14 14 14 14 14 14 17 17 17 17 17 17 17 17 4 8 18 25 26 27 3 4 17 28 29 1 8 18 1 8 18 7 10 7 10 2 3 2 3 9 19 9 19 9 19 9 11 9 11 13 21 13 21 8 20 8 20 14 22 14 22 7 20 7 20 14 23 14 23 13 24 13 24 11 24 11 24 30 31 32 30 31 32 30 31 133.7922 -103.3329 17.6866 68.1062 -54.7029 -173.5403 1.0704 -177.9097 -178.201 -56.7899 60.3736 89.4112 -31.3031 -154.3729 -85.3938 153.8918 30.8221 22.2986 -157.8919 -163.1051 16.7044 -1.7211 179.3595 -176.4466 4.634 -98.5304 77.6133 21.4479 -162.4085 142.5228 -41.3336 -1.622 178.7677 178.561 -1.0494 -179.1416 -0.5492 0.6653 179.2577 -8.1791 172.9521 171.4261 -7.4426 0.6904 -179.7513 -178.9168 0.6416 -2.6552 176.1849 -178.5768 0.2632 0.0967 -179.9553 -178.499 1.449 0.0678 179.8825 -179.482 0.3327 -0.4681 179.7172 179.5846 -0.2302 -179.6677 -60.1253 60.9377 61.6708 -178.7868 -57.7238 -60.8684 58.674 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 218.1439999999999 AuxInfo=1/0/N:17,15,16,14,13,11,10,9,8,7,6,5,12,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.1/rA:32OOO1NCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s5;s7s8;s6;s7;s2s3s4;s10;s11s13;s1;s2;s16;s5;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.050375 0.000000 4.239720 2.275009 0.000000 2.366611 2.312644 2.359385 0.000000 1.425385 2.648964 3.659860 1.479019 0.000000 3.304712 3.679922 2.927774 1.445020 2.511071 0.000000 3.684781 4.763656 4.304981 2.467852 2.866159 1.410421 0.000000 2.362199 4.078040 4.831695 2.503121 1.491092 2.838720 2.408075 0.000000 3.338356 4.909334 5.093512 2.872942 2.488871 2.495652 1.458216 1.333573 0.000000 4.419332 4.335214 2.814066 2.500871 3.806306 1.405147 2.410089 4.238585 3.760206 0.000000 4.977804 6.058589 5.249638 3.760093 4.264614 2.445306 1.404438 3.666239 2.459924 2.780189 0.000000 3.120224 1.374904 1.228100 1.415010 2.495145 2.508009 3.763962 3.776842 4.260002 2.984369 4.939340 0.000000 5.537483 5.726480 4.120451 3.780518 4.941211 2.443666 2.788418 5.055159 4.246005 1.398687 2.401578 4.375067 0.000000 5.774139 6.462924 5.177709 4.273349 5.128509 2.828621 2.426725 4.830281 3.744510 2.417350 1.390787 5.187040 1.388506 0.000000 1.419231 3.980420 5.535720 3.641998 2.348971 4.568403 4.676807 2.769996 3.931228 5.772894 5.937400 4.359483 6.826823 6.901484 0.000000 4.354710 1.432519 2.668399 3.632127 4.078229 4.886070 6.075349 5.498489 6.313452 5.277428 7.306335 2.385951 6.657440 7.556421 5.180652 0.000000 4.817863 2.399255 4.159272 4.701566 4.723056 6.078486 7.132702 6.093816 7.113659 6.646933 8.448289 3.677707 8.040613 8.846637 5.264233 1.513886 0.000000 2.067280 2.294721 3.816725 2.092231 1.097399 3.323680 3.739636 2.100904 3.237724 4.558795 5.138554 2.615108 5.758090 5.999646 2.576445 3.620548 4.037889 0.000000 2.844575 4.687921 5.754083 3.478231 2.226313 3.922706 3.392074 1.087111 2.077665 5.323664 4.533604 4.634907 6.108487 5.784658 2.690515 6.063103 6.427168 2.457290 0.000000 4.243255 5.945081 6.134256 3.950382 3.477337 3.464816 2.207130 2.108588 1.084024 4.613583 2.685734 5.325750 4.856360 4.072694 4.603837 7.346816 8.091836 4.124150 2.402209 0.000000 4.709262 4.088120 2.197346 2.791545 4.221244 2.191412 3.416632 4.948261 4.675808 1.083091 3.860013 2.747404 2.108379 3.365725 6.118292 4.784192 6.230167 4.855103 6.023644 5.598085 0.000000 5.582046 6.931737 6.285574 4.637929 4.894719 3.434200 2.172085 3.999080 2.678143 3.868034 1.087931 5.894986 3.380597 2.138765 6.353816 8.228917 9.295282 5.740890 4.675157 2.448003 4.947273 0.000000 6.436812 6.393503 4.532738 4.654164 5.906762 3.422641 3.874794 6.118767 5.332386 2.155690 3.387346 5.024429 1.086484 2.147751 7.767918 7.165909 8.610557 6.693114 7.180371 5.924820 2.409457 4.276107 0.000000 6.797516 7.540016 6.168737 5.359049 6.183017 3.914355 3.411276 5.783335 4.611353 3.402616 2.152318 6.250243 2.150573 1.085736 7.884473 8.608006 9.918019 7.058433 6.682327 4.753681 4.252247 2.460658 2.476973 0.000000 2.085032 4.884570 6.241116 4.119417 2.784015 4.773319 4.556916 2.606211 3.606430 6.031210 5.689386 5.079497 6.918651 6.777321 1.093989 6.162790 6.308434 3.174214 2.308837 4.061628 6.537785 5.929685 7.907833 7.686456 0.000000 2.092717 3.820554 5.673478 3.907798 2.537374 5.008613 5.159126 3.001861 4.305695 6.264402 6.488499 4.456437 7.390804 7.490424 1.095119 4.924645 4.783881 2.280166 2.706231 4.949309 6.572474 6.900143 8.345749 8.501304 1.804162 0.000000 2.036398 4.435684 6.028817 4.380287 3.264635 5.317959 5.531093 3.817817 4.904819 6.396589 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2.113959 2.142897 3.788934 2.097089 1.103256 3.387582 3.844085 2.161081 3.335904 4.604676 5.263059 2.551082 5.829792 6.116404 2.464131 3.532188 3.920281 0.000000 2.916616 4.584128 5.729503 3.452109 2.215002 3.971455 3.462694 1.094599 2.151975 5.386794 4.645333 4.574854 6.192814 5.898833 3.410994 6.011887 6.344651 2.488809 0.000000 4.250972 5.912387 6.119462 3.922876 3.502327 3.479700 2.201300 2.141149 1.096358 4.657279 2.718403 5.287694 4.901686 4.120928 5.317245 7.363554 8.100184 4.251534 2.503197 0.000000 4.604648 4.039843 2.142068 2.762216 4.184340 2.178318 3.450572 4.952144 4.677593 1.089268 3.911686 2.682575 2.169151 3.441589 5.854401 4.739270 6.172061 4.805652 6.024888 5.616014 0.000000 5.516933 6.930250 6.290409 4.627506 4.921550 3.448807 2.167513 4.051186 2.701236 3.919318 1.096802 5.878203 3.430263 2.177151 6.872104 8.269502 9.324712 5.861035 4.776247 2.457802 5.008414 0.000000 6.325588 6.421884 4.549013 4.673940 5.930465 3.436925 3.922346 6.187284 5.380937 2.164118 3.426159 5.032179 1.095558 2.180571 7.735585 7.204663 8.636906 6.756046 7.268432 5.981814 2.481229 4.342602 0.000000 6.715711 7.585012 6.201724 5.388657 6.237461 3.947852 3.454512 5.877326 4.676975 3.451546 2.177456 6.271669 2.184831 1.094883 8.179548 8.680190 9.980830 7.189977 6.815353 4.816810 4.344422 2.516789 2.520238 0.000000 2.145800 4.151825 5.992791 4.189291 2.834300 5.204427 5.334967 3.279436 4.510415 6.404820 6.620059 4.769556 7.491254 7.598988 1.109687 5.314077 5.138228 2.716535 2.967599 5.141347 6.668817 6.997890 8.427255 8.594777 0.000000 2.133123 2.745697 4.798432 3.630473 2.714774 4.910658 5.514016 3.859847 5.070383 5.898768 6.874259 3.672506 7.174951 7.611283 1.108584 3.668198 3.447002 2.300529 3.936263 5.950238 5.872871 7.494689 7.987610 8.674815 1.811922 0.000000 2.058715 4.139739 5.732735 4.317357 3.387222 5.254092 5.669425 4.239027 5.251330 6.167112 6.864215 4.674912 7.266806 7.587725 1.101843 5.127940 5.049702 3.515491 4.313137 6.025783 6.251915 7.397364 8.060192 8.569266 1.798788 1.807146 0.000000 4.745391 2.118079 2.609465 3.985002 4.589458 5.066840 6.381132 6.045153 6.766904 5.198205 7.526587 2.672263 6.560649 7.617905 4.895076 1.104368 2.199856 4.240185 6.670734 7.849555 4.467084 8.504648 6.933915 8.645853 5.806306 4.100210 5.280663 0.000000 5.233003 2.120199 2.673975 3.982802 4.570865 5.101795 6.290184 5.833446 6.551534 5.398100 7.464705 2.701253 6.735826 7.669933 5.429558 1.104850 2.199591 3.990632 6.386929 7.564793 4.815732 8.379673 7.196224 8.701012 6.114811 4.587077 6.106313 1.789157 0.000000 5.987984 3.392521 4.830741 5.706270 5.793480 7.026121 8.151621 7.146083 8.160549 7.456815 9.444932 4.572403 8.853750 9.768162 5.553026 2.162172 1.105199 5.009537 7.436128 9.161805 6.859304 10.312534 9.333537 10.834633 6.183750 4.475373 6.004448 2.548139 2.542514 0.000000 5.022031 2.677715 4.656631 4.843049 4.615179 6.251716 7.160154 5.799582 6.916691 6.983674 8.527183 4.015331 8.375790 9.074550 4.534909 2.181497 1.103672 3.653268 5.936889 7.836468 6.629185 9.278334 9.033704 10.161764 4.940435 3.476508 5.234568 3.115814 2.552484 1.789632 0.000000 4.523515 2.682690 4.620503 4.852780 4.645357 6.230101 7.249007 6.025079 7.132268 6.834339 8.589427 4.000502 8.239536 9.036533 3.893027 2.180016 1.103786 3.937266 6.255244 8.123512 6.382165 9.400414 8.828487 10.120250 4.568297 2.817954 4.254658 2.545357 3.114860 1.789085 1.793262 0.000000 0.7846561 0.3312761 0.2546925 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F SDD (6D, 10F) 0.10000e-02 0.10000e-05 F IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F NPDir=0 NMtPBC= 1 NCelOv= 1 NCel= 1 NClECP= 1 NCelD= 1 NCelK= 1 NCelE2= 1 NClLst= 1 CellRange= 0.0. One-electron integrals computed using PRISM. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 8778 NPrTT= 44953 LenC2= 8006 LenP2D= 26400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.46D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -783.423106444074 -783.346439420455 0.076667023619 -783.652472157369 -0.306032736914 -783.658433106063 -0.005960948694 -783.741470785011 -0.083037678947 -783.772844929174 -0.031374144163 -783.773548495543 -0.000703566369 -783.773660665243 -0.000112169701 -783.773668375020 -0.000007709777 -783.773705231979 -0.000036856959 -783.773704803782 0.000000428197 -783.773705649312 -0.000000845530 -783.773705703559 -0.000000054247 -783.773705740795 -0.000000037236 -783.773705743931 -0.000000003136 -783.773705744032 -0.000000000102 -783.773705744026 0.000000000006 -783.773705744 17 7.809628435344e+02 -4.266113984574e+03 1.483161553286e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216664. IVT= 141414 IEndB= 141414 NGot= 4160749568 MDV= 3958593105 LenX= 3958593105 LenY= 3958552664 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 5.16103516e-01 1.08782692e+00 -5.15914004e-01 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 8 8 8 7 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 0.005998027 -0.017511701 0.030920857 -0.006122495 0.033819606 -0.003057227 -0.009593106 -0.038924477 0.003760330 -0.005622903 0.009148172 -0.003073169 -0.005569614 -0.009839839 -0.018846607 0.014628614 -0.009404382 0.006160853 -0.007806839 0.018797916 -0.011561955 0.006258459 0.008164869 -0.018333664 -0.012422626 -0.014719304 0.005794138 0.004143531 -0.013247528 0.009558880 -0.004139702 -0.001301163 0.000186461 -0.010187500 0.027902522 -0.001418319 0.003004930 -0.006073600 0.002145958 -0.018161455 0.001059772 -0.001237131 0.010014881 0.016779605 0.014455946 0.020020818 -0.016318648 -0.000114545 -0.002346644 0.010622940 -0.000419430 0.010209645 -0.001745663 -0.002532091 0.007958899 0.003403607 -0.000326739 -0.006998135 0.003819724 -0.001358417 0.008734299 -0.000054258 -0.002851901 -0.000506794 0.006489307 -0.002187963 -0.000127206 -0.005629753 0.002208931 -0.006715030 -0.001120935 0.000089052 -0.004805001 0.008102286 -0.004185220 0.005134898 0.002670682 -0.009742256 0.003000917 -0.001114980 0.005471055 -0.002639434 -0.006420765 0.003844916 -0.002825203 -0.007374904 -0.002653521 0.004132971 -0.004992068 0.000014645 0.001398546 0.002137159 -0.006383905 0.001950251 0.002875800 0.005672037 0.038924477 0.010413075 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -783.792168830637 -783.792201821200 -0.000032990563 -783.792226973628 -0.000025152428 -783.792226312166 0.000000661462 -783.792227490628 -0.000001178463 -783.792227506119 -0.000000015491 -783.792227592248 -0.000000086129 -783.792227592890 -0.000000000642 -783.792227592925 -0.000000000035 -783.792227592915 0.000000000011 -783.792227593 10 7.800042509369e+02 -4.248931541144e+03 1.475257770328e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=206216664. IVT= 141414 IEndB= 141414 NGot= 4160749568 MDV= 3958593105 LenX= 3958593105 LenY= 3958552664 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 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 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5PZ 6PX 6PY 6PZ 2 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 3 O 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 4 N 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 5 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 6 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 7 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 8 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 9 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 10 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 11 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 12 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 13 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 14 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 15 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 16 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 17 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 18 H 1S 2S 19 H 1S 2S 20 H 1S 2S 21 H 1S 2S 22 H 1S 2S 23 H 1S 2S 24 H 1S 2S 25 H 1S 2S 26 H 1S 2S 27 H 1S 2S 28 H 1S 2S 29 H 1S 2S 30 H 1S 2S 31 H 1S 2S 32 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 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1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|13 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|14 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|15 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|16 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|17 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|18 H 1S|2S|19 H 1S|2S|20 H 1S|2S|21 H 1S|2S|22 H 1S|2S|23 H 1S|2S|24 H 1S|2S|25 H 1S|2S|26 H 1S|2S|27 H 1S|2S|28 H 1S|2S|29 H 1S|2S|30 H 1S|2S|31 H 1S|2S|32 H 1S|2S 1.13247 0.85927 0.95161 0.91042 1.11635 1.22026 1.05262 0.30701 0.37682 0.31238 1.13238 0.85932 0.94623 0.90703 0.96830 1.17165 1.28098 0.17996 0.39223 0.48125 1.13251 0.85918 0.97204 0.86164 1.29687 1.02852 1.06103 0.43544 0.22342 0.40308 1.15916 0.83106 0.81737 0.73459 0.95624 0.95646 1.17452 0.11774 0.09547 0.43987 1.17447 0.81400 0.74754 0.62054 0.98078 0.76921 0.78001 0.09176 0.06599 0.07526 1.17436 0.81388 0.75941 0.36067 0.79991 0.93309 0.83788 -0.03565 -0.03344 0.13575 1.17431 0.81392 0.75356 0.42742 0.92088 0.89020 0.81282 -0.18759 -0.08992 0.13461 1.17437 0.81412 0.75103 0.50380 0.90991 0.89631 0.80420 -0.04534 0.17218 0.20331 1.17439 0.81401 0.75665 0.51502 0.93994 0.88513 0.79001 0.11907 0.10886 0.21405 1.17434 0.81404 0.75268 0.54461 0.94481 0.89869 0.78436 0.05977 0.13592 0.21568 1.17438 0.81404 0.75257 0.55304 0.91725 0.90365 0.79292 0.09623 0.16029 0.23409 1.17448 0.81427 0.79760 0.14670 0.82012 0.86402 0.78807 0.08105 0.06725 0.15699 1.17442 0.81412 0.75501 0.54170 0.91361 0.90390 0.78528 -0.01595 0.14478 0.22317 1.17439 0.81416 0.75215 0.53459 0.93700 0.88498 0.79162 0.14022 0.03287 0.19917 1.17436 0.81431 0.74830 0.67541 0.78020 0.88623 0.96411 0.10604 0.14655 0.22853 1.17445 0.81420 0.75122 0.59565 0.74532 0.84296 0.98279 0.01456 0.08613 0.19758 1.17422 0.81436 0.72570 0.68536 0.88008 0.90668 0.93348 0.14631 0.18675 0.22572 0.51237 0.25192 0.51468 0.26242 0.51511 0.24931 0.50841 0.19675 0.51603 0.25465 0.51579 0.25695 0.51608 0.25544 0.51394 0.28113 0.51175 0.26362 0.51359 0.24792 0.51263 0.25423 0.51316 0.25784 0.50702 0.27565 0.50892 0.26422 0.50892 0.26548 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N 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 -0.239203 -0.319322 -0.273722 -0.282463 -0.119562 0.254133 0.349782 -0.183884 -0.317125 -0.324899 -0.398480 0.289444 -0.240050 -0.261138 -0.524047 -0.204862 -0.678654 0.235704 0.222898 0.235581 0.294845 0.229317 0.227260 0.228476 0.204935 0.224625 0.238487 0.233136 0.228996 0.217333 0.226858 0.225601 0.00000 9.53060264e-01 8.13311087e-01 -4.49178955e-01 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 2.4224 2.0672 -1.1417 3.3831 -77.1848 -96.4629 -102.0914 1.8958 0.7841 -5.4299 14.7282 -4.5499 -10.1783 1.8958 0.7841 -5.4299 11.3594 10.6704 9.8244 -1.5068 -16.8034 0.5508 8.5220 -5.0663 2.4329 17.6200 -3487.9770 -1507.0746 -364.9092 -135.9382 -9.2814 -11.2148 -9.0740 -6.3411 42.9593 -832.3570 -731.1684 -295.9339 -13.2497 0.4970 -21.9836 0 -783.7922276 7.308E-9 2.043E-5 10.9500734,-3.3827227,-7.5673508,1.4094971,0.58299,-4.0369996 C01 [X(C13H15N1O3)] 0.9530603 0.8133111 -0.449179 @ -0.000065289 -0.000049887 -0.000043379 -0.000026763 0.000018937 -0.000036907 0.000005944 0.000002014 0.000007789 0.000014126 0.000016524 0.000032119 0.000070640 0.000025708 0.000028696 0.000009523 0.000011163 0.000007972 0.000006083 -0.000003568 0.000003313 -0.000073842 -0.000013309 0.000031900 0.000028827 0.000003444 -0.000022722 -0.000018751 -0.000008958 -0.000001037 0.000001480 -0.000007732 -0.000004157 -0.000006135 0.000000059 -0.000006594 0.000001936 0.000015949 -0.000008078 0.000002466 -0.000007165 0.000002008 0.000033397 -0.000018597 0.000048403 0.000039605 -0.000018709 0.000033283 -0.000009811 -0.000004206 0.000000891 -0.000012196 -0.000000412 0.000001973 0.000007597 0.000001202 -0.000001649 -0.000002251 0.000003908 0.000010582 0.000001261 0.000002214 0.000002586 0.000001535 0.000003451 0.000003403 0.000004084 -0.000006264 -0.000006615 0.000003214 -0.000000235 -0.000001790 0.000011011 -0.000007605 -0.000028728 0.000015167 0.000025628 -0.000021011 -0.000034515 -0.000002314 -0.000011740 -0.000008379 0.000000128 -0.000006762 0.000002242 0.000011157 -0.000011303 0.000001576 -0.000001061 -0.000002272 -0.000002600 0.000003564 0.000005886 -0.000001184 0.000004973 -0.000006062 218.1439999999999 AuxInfo=1/0/N:17,15,16,14,13,11,10,9,8,7,6,5,12,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.1/rA:32OOO1NCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s5;s7s8;s6;s7;s2s3s4;s10;s11s13;s1;s2;s16;s5;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2028 CBGUSER 000089194 EM64L-G09RevD.01 17-Jun-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 90 C1[X(C13H15NO3)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 218.1439999999999 0 1 AuxInfo=1/0/N:17,15,16,14,13,11,10,9,8,7,6,5,12,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.1/rA:32OOO1NCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s5;s7s8;s6;s7;s2s3s4;s10;s11s13;s1;s2;s16;s5;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5009.inp" -scrdir="/scratch/" chk=000089194-Freq.chk nprocshared=4 mem=7GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000089194 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 16 16 16 14 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 15.9949146 15.9949146 15.9949146 14.0030740 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 0 0 0 2 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 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| 0.000140 0.000036 0.125975 0.030470 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.005467e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1209.8772735530 200 468 200 62 62 IExCor= 1009 DFT=T Ex=PBE Corr=PBE ExCW=0 ScaHFX= 0.000000 ScaDFX= 1.000000 1.000000 1.000000 1.000000 ScalE2= 1.000000 1.000000 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 218.1439999999999 AuxInfo=1/0/N:17,15,16,14,13,11,10,9,8,7,6,5,12,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.1/rA:32OOO1NCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s5;s7s8;s6;s7;s2s3s4;s10;s11s13;s1;s2;s16;s5;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 3.114626 0.000000 4.296034 2.330197 0.000000 2.406470 2.318037 2.381727 0.000000 1.496286 2.600361 3.669874 1.479346 0.000000 3.264216 3.682889 2.927779 1.441934 2.533511 0.000000 3.653133 4.765090 4.313748 2.461619 2.897743 1.433386 0.000000 2.443685 4.011692 4.820318 2.481391 1.501189 2.878173 2.453634 0.000000 3.340066 4.862480 5.069325 2.832479 2.499806 2.503393 1.458773 1.361354 0.000000 4.338529 4.346462 2.814845 2.513909 3.824593 1.418359 2.459870 4.292687 3.794758 0.000000 4.920175 6.073258 5.259214 3.763234 4.306338 2.463035 1.419212 3.739033 2.501170 2.822638 0.000000 3.166542 1.406468 1.255494 1.405962 2.470726 2.487533 3.749434 3.731830 4.208767 2.974305 4.932803 0.000000 5.434755 5.749106 4.132630 3.792756 4.964419 2.452169 2.826856 5.118425 4.285494 1.411059 2.429659 4.375427 0.000000 5.692718 6.497729 5.202423 4.293859 5.173254 2.852978 2.462317 4.911309 3.795710 2.459785 1.406471 5.198635 1.414427 0.000000 1.467349 3.411262 5.166371 3.584228 2.477894 4.655523 5.045136 3.366025 4.512803 5.715670 6.341375 4.002148 6.872367 7.156522 0.000000 4.481989 1.493441 2.708631 3.678975 4.091988 4.920829 6.118303 5.487032 6.316170 5.303973 7.357555 2.439340 6.698802 7.619455 4.545733 0.000000 4.923014 2.421521 4.203829 4.732928 4.712397 6.102058 7.163939 6.061158 7.105566 6.661254 8.490570 3.719206 8.070052 8.899604 4.513525 1.525282 0.000000 2.113959 2.142897 3.788933 2.097089 1.103255 3.387582 3.844085 2.161081 3.335904 4.604677 5.263059 2.551081 5.829793 6.116404 2.464131 3.532188 3.920281 0.000000 2.916617 4.584128 5.729503 3.452109 2.215003 3.971456 3.462694 1.094600 2.151976 5.386795 4.645334 4.574854 6.192815 5.898833 3.410994 6.011888 6.344652 2.488809 0.000000 4.250972 5.912386 6.119462 3.922875 3.502327 3.479700 2.201300 2.141149 1.096357 4.657279 2.718403 5.287693 4.901687 4.120929 5.317245 7.363554 8.100184 4.251533 2.503197 0.000000 4.604649 4.039843 2.142068 2.762216 4.184340 2.178318 3.450572 4.952144 4.677593 1.089268 3.911686 2.682575 2.169151 3.441588 5.854401 4.739270 6.172062 4.805652 6.024888 5.616013 0.000000 5.516933 6.930249 6.290409 4.627506 4.921549 3.448806 2.167512 4.051185 2.701236 3.919318 1.096802 5.878202 3.430264 2.177151 6.872103 8.269502 9.324712 5.861034 4.776247 2.457802 5.008414 0.000000 6.325588 6.421884 4.549012 4.673939 5.930464 3.436924 3.922346 6.187284 5.380936 2.164117 3.426158 5.032178 1.095557 2.180571 7.735585 7.204663 8.636906 6.756045 7.268432 5.981814 2.481228 4.342602 0.000000 6.715712 7.585012 6.201724 5.388657 6.237461 3.947852 3.454513 5.877326 4.676976 3.451545 2.177456 6.271668 2.184831 1.094883 8.179548 8.680191 9.980831 7.189978 6.815354 4.816811 4.344422 2.516790 2.520237 0.000000 2.145799 4.151824 5.992790 4.189291 2.834301 5.204427 5.334967 3.279437 4.510416 6.404820 6.620059 4.769556 7.491255 7.598988 1.109685 5.314077 5.138228 2.716535 2.967600 5.141347 6.668818 6.997890 8.427255 8.594778 0.000000 2.133122 2.745696 4.798431 3.630472 2.714774 4.910658 5.514016 3.859847 5.070383 5.898768 6.874259 3.672506 7.174951 7.611282 1.108585 3.668197 3.447002 2.300529 3.936263 5.950238 5.872871 7.494688 7.987609 8.674815 1.811922 0.000000 2.058715 4.139739 5.732735 4.317356 3.387222 5.254092 5.669425 4.239027 5.251331 6.167112 6.864215 4.674911 7.266806 7.587725 1.101843 5.127940 5.049702 3.515491 4.313138 6.025783 6.251915 7.397363 8.060191 8.569267 1.798788 1.807147 0.000000 4.745391 2.118079 2.609465 3.985001 4.589458 5.066839 6.381132 6.045153 6.766904 5.198205 7.526587 2.672263 6.560649 7.617905 4.895076 1.104368 2.199856 4.240185 6.670734 7.849554 4.467084 8.504648 6.933914 8.645853 5.806305 4.100209 5.280662 0.000000 5.233003 2.120200 2.673975 3.982803 4.570865 5.101796 6.290185 5.833447 6.551535 5.398101 7.464705 2.701254 6.735827 7.669933 5.429559 1.104850 2.199590 3.990633 6.386930 7.564793 4.815733 8.379673 7.196224 8.701013 6.114811 4.587077 6.106313 1.789158 0.000000 5.987984 3.392522 4.830741 5.706271 5.793480 7.026121 8.151621 7.146084 8.160549 7.456815 9.444932 4.572403 8.853751 9.768162 5.553027 2.162172 1.105199 5.009538 7.436129 9.161805 6.859304 10.312534 9.333536 10.834633 6.183750 4.475374 6.004448 2.548140 2.542514 0.000000 5.022031 2.677715 4.656632 4.843050 4.615179 6.251717 7.160154 5.799583 6.916691 6.983675 8.527183 4.015332 8.375791 9.074550 4.534910 2.181497 1.103673 3.653269 5.936889 7.836467 6.629186 9.278334 9.033704 10.161764 4.940435 3.476508 5.234568 3.115815 2.552484 1.789632 0.000000 4.523515 2.682691 4.620502 4.852780 4.645358 6.230102 7.249007 6.025079 7.132268 6.834339 8.589427 4.000503 8.239536 9.036532 3.893028 2.180016 1.103786 3.937266 6.255245 8.123512 6.382165 9.400414 8.828486 10.120250 4.568297 2.817954 4.254658 2.545356 3.114860 1.789086 1.793262 0.000000 C13H15NO3 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 0 218.1439999999999 AuxInfo=1/0/N:17,15,16,14,13,11,10,9,8,7,6,5,12,4,3,1,2/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,13.3,15.1/rA:32OOO1NCC3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;s1s4;s4;s6;s5;s7s8;s6;s7;s2s3s4;s10;s11s13;s1;s2;s16;s5;s8;s9;s10;s11;s13;s14;s15;s15;s15;s16;s16;s17;s17;s17;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7846560 0.3312761 0.2546925 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= 8778 NPrTT= 44953 LenC2= 8006 LenP2D= 26400. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 200 RedAO= T EigKep= 6.46D-04 NBF= 200 NBsUse= 200 1.00D-06 EigRej= -1.00D+00 NBFU= 200 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= 197 197 197 197 197 MxSgAt= 32 MxSgA2= 32. 1 Closed 1 0 1 -783.459642238440 -783.340840923052 0.118801315388 -783.663776043605 -0.322935120553 -783.671289468936 -0.007513425331 -783.744548313734 -0.073258844798 -783.791382585128 -0.046834271395 -783.792001082159 -0.000618497030 -783.792156928640 -0.000155846481 -783.792180541032 -0.000023612391 -783.792208504173 -0.000027963141 -783.792205792448 0.000002711724 -783.792209147657 -0.000003355209 -783.792209157759 -0.000000010102 -783.792209194596 -0.000000036837 -783.792209200098 -0.000000005502 -783.792209200214 -0.000000000116 -783.792209200250 -0.000000000037 -783.792209200278 -0.000000000028 -783.792209200 18 7.800043906328e+02 -4.248931775588e+03 1.475257902202e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=206216596. IVT= 141346 IEndB= 141346 NGot= 939524096 MDV= 737367701 LenX= 737367701 LenY= 737327260 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 32. Will process 33 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111 Direct CPHF calculation. Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Requested convergence is 1.0D-08 RMS, and 1.0D-07 maximum. Secondary convergence is 1.0D-12 RMS, and 1.0D-12 maximum. NewPWx=T KeepS1=F KeepF1=F KeepIn=T MapXYZ=F SortEE=F KeepMc=T. MDV= 939523572 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=206084747. FoFCou: FMM=F IPFlag= 0 FMFlag= 0 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 600 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 1 NMatS0= 20100 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 8.64D-15 1.01D-09 XBig12= 4.55D+02 1.25D+01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 8.64D-15 1.01D-09 XBig12= 1.20D+02 2.70D+00. 96 vectors produced by pass 2 Test12= 8.64D-15 1.01D-09 XBig12= 5.47D-01 7.13D-02. 96 vectors produced by pass 3 Test12= 8.64D-15 1.01D-09 XBig12= 2.26D-04 8.86D-04. 65 vectors produced by pass 4 Test12= 8.64D-15 1.01D-09 XBig12= 3.18D-08 1.55D-05. 7 vectors produced by pass 5 Test12= 8.64D-15 1.01D-09 XBig12= 3.34D-12 3.12D-07. 2 vectors produced by pass 6 Test12= 8.64D-15 1.01D-09 XBig12= 1.10D-15 4.69D-09. InvSVY: IOpt=1 It= 1 EMax= 1.24D-14 Solved reduced A of dimension 458 with 99 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 164.13 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 228.182 16.352 168.668 -0.457 -17.584 95.543 398.564 45.315 338.104 -5.841 -53.649 162.075 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2056.699S 2017-06-17T14:16:12.000+02:00 -18.80657 -18.76044 -18.75362 -14.05689 -10.05149 -9.99144 -9.96089 -9.95346 -9.93494 -9.91632 -9.91203 -9.90846 -9.90473 -9.90268 -9.90202 -9.90065 -9.89725 -1.01566 -0.93410 -0.93176 -0.87403 -0.77698 -0.73626 -0.70920 -0.68544 -0.67105 -0.63434 -0.60368 -0.58678 -0.56388 -0.55984 -0.52054 -0.49164 -0.47989 -0.46605 -0.45007 -0.44016 -0.43505 -0.41328 -0.40702 -0.39603 -0.38991 -0.38358 -0.37882 -0.37102 -0.36279 -0.35678 -0.35422 -0.34446 -0.33420 -0.32476 -0.31300 -0.30927 -0.30233 -0.27964 -0.26782 -0.26178 -0.25520 -0.23341 -0.21388 -0.19954 -0.19070 -0.06844 -0.03980 -0.00455 0.00786 0.04342 0.06606 0.07486 0.08997 0.09668 0.10165 0.10728 0.11193 0.12540 0.13239 0.13400 0.13931 0.14473 0.15015 0.15756 0.16082 0.17231 0.17889 0.18129 0.18519 0.18691 0.19054 0.20111 0.20684 0.22498 0.22907 0.23624 0.24123 0.24852 0.25640 0.26690 0.27339 0.27981 0.28839 0.29506 0.30006 0.30174 0.31019 0.31782 0.32256 0.33362 0.33712 0.34787 0.35553 0.35732 0.36624 0.36906 0.37286 0.37956 0.39452 0.39553 0.39724 0.40851 0.41732 0.43522 0.44179 0.44495 0.45324 0.46521 0.48247 0.50062 0.51792 0.52647 0.53980 0.55256 0.58010 0.58507 0.58719 0.61827 0.63419 0.65925 0.68991 0.69334 0.71682 0.72882 0.75319 0.76378 0.77973 0.79271 0.82444 0.83333 0.85735 0.87180 0.88746 0.90352 0.91314 0.93274 0.93685 0.96519 0.97219 0.97828 1.00177 1.01333 1.03367 1.03927 1.04689 1.06196 1.07124 1.08181 1.09805 1.10160 1.12134 1.16027 1.17506 1.19763 1.22409 1.22879 1.24981 1.28413 1.33745 1.35897 1.42231 1.45137 1.49978 1.68219 1.73252 1.81386 22.28788 22.39969 22.47752 22.49401 22.52525 22.57366 22.58061 22.58898 22.61221 22.68338 22.69134 22.74024 22.78542 31.51881 41.51046 41.54236 41.56521 1-A. Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 O O O N 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 -0.239297 -0.319336 -0.273720 -0.282421 -0.119280 0.254009 0.349633 -0.183951 -0.317107 -0.324738 -0.398477 0.289407 -0.240041 -0.261113 -0.524025 -0.204800 -0.678728 0.235686 0.222875 0.235575 0.294825 0.229322 0.227269 0.228466 0.204934 0.224593 0.238497 0.233120 0.228989 0.217339 0.226866 0.225629 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 O O O N C C C C C C C C C C C C C -0.239297 -0.319336 -0.273720 -0.282421 0.116406 0.254009 0.349633 0.038924 -0.081531 -0.029913 -0.169155 0.289407 -0.012772 -0.032647 0.143999 0.257309 -0.008894 0.00000 9.91079100e-01 7.78066990e-01 -4.28793109e-01 2.28181724e+02 1.63520178e+01 1.68667881e+02 -4.56532437e-01 -1.75841366e+01 9.55428024e+01 -6.3805 -2.8910 0.0004 0.0004 0.0005 4.9759 25.2678 33.4849 48.2210 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 24.8973 33.3990 48.2137 70.4686 81.9266 104.7095 113.6484 148.9835 183.2089 214.9235 238.5102 253.9866 268.4977 308.8722 331.5639 378.8978 389.9388 407.9117 441.0627 472.6102 507.1892 534.6952 582.0630 599.9025 644.3121 699.2695 717.9223 735.7744 760.5401 783.1085 797.8661 801.2851 808.0339 852.6795 873.5598 884.0092 948.7271 971.4400 974.0582 985.4474 997.4979 1011.1482 1037.2845 1048.4989 1098.6791 1105.7001 1108.8534 1122.9274 1137.6316 1145.3351 1175.7585 1188.7165 1201.7794 1233.9422 1249.2156 1270.8144 1297.1588 1326.1908 1362.8893 1375.9380 1392.3099 1398.9846 1399.8517 1428.7773 1449.1183 1463.2574 1464.7708 1472.5555 1475.3663 1487.9929 1490.4077 1577.0925 1610.0041 1632.4392 1660.9488 2940.7659 2994.1486 3013.9090 3023.7821 3047.5368 3072.0613 3091.2665 3100.4622 3105.4432 3122.9918 3126.3115 3138.7898 3160.8888 3162.8513 3210.7886 2.8043 2.9367 3.6535 2.8767 5.8457 3.7712 2.9544 1.9145 1.8316 4.2013 4.3875 1.2664 3.9046 3.3391 5.0587 6.7561 3.7259 3.3047 5.6184 4.2692 4.7967 4.9533 3.8710 5.9624 6.5138 6.5602 2.4095 6.9833 1.4792 2.5180 2.3753 1.2612 4.0127 3.9498 1.5407 3.5478 1.3659 4.2517 1.3650 1.3307 11.0328 3.3098 3.1704 2.2509 2.9982 1.2515 2.2339 1.7580 1.4626 1.3770 1.1860 1.2879 2.3912 1.9375 1.1317 2.7994 1.6560 1.2379 1.4113 1.7292 4.6725 1.2861 1.8581 1.1380 2.3861 1.0475 1.0495 1.0512 1.0559 1.1414 2.4386 6.8975 6.3095 11.1514 7.0703 1.0329 1.0357 1.0584 1.1018 1.0861 1.1060 1.0985 1.0989 1.1034 1.0875 1.0870 1.0902 1.0988 1.0989 1.0936 0.0010 0.0019 0.0050 0.0084 0.0231 0.0244 0.0225 0.0250 0.0362 0.1143 0.1471 0.0481 0.1658 0.1877 0.3277 0.5715 0.3338 0.3240 0.6440 0.5618 0.7270 0.8344 0.7727 1.2642 1.5932 1.8900 0.7317 2.2274 0.5041 0.9098 0.8909 0.4771 1.5436 1.6920 0.6927 1.6335 0.7243 2.3640 0.7630 0.7614 6.4679 1.9938 2.0099 1.4579 2.1323 0.9015 1.6183 1.3061 1.1153 1.0642 0.9660 1.0722 2.0347 1.7381 1.0406 2.6637 1.6417 1.2828 1.5445 1.9288 5.3366 1.4830 2.1453 1.3687 2.9522 1.3215 1.3267 1.3430 1.3542 1.4889 3.1915 10.1078 9.6361 17.5086 11.4922 5.2630 5.4704 5.6643 5.9352 5.9432 6.1497 6.1845 6.2239 6.2692 6.2494 6.2597 6.3283 6.4684 6.4768 6.6425 4.6084 0.4767 1.3087 3.2589 0.2766 1.1981 3.2998 0.7255 3.0802 1.6669 0.8516 0.9474 8.0939 3.2909 8.4904 5.0530 5.4087 7.6063 2.4668 9.5982 2.2304 4.9837 1.8653 6.9654 5.1224 4.9832 3.3328 4.4189 55.5414 8.9992 13.0115 12.1855 25.8430 135.3494 9.1985 13.4430 4.8768 62.6481 6.7904 0.3840 150.8005 2.2119 202.0456 2.6499 105.3839 0.6681 10.5645 23.6102 5.0842 5.2172 15.8654 2.7233 304.7141 47.0759 0.0322 310.2102 17.6941 57.6184 23.3314 24.3429 1.1559 26.2135 34.9747 0.9830 18.2495 14.8595 7.1307 5.4327 11.2303 17.6402 66.2712 4.7630 30.2039 255.0805 19.7593 101.3630 20.1648 23.7333 51.0007 10.6303 3.1332 34.2817 23.4982 48.6335 1.4351 11.0655 16.7630 24.1668 29.6802 4.2531 8 8 8 7 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 -0.11 0.13 -0.01 0.01 0.02 0.03 -0.01 0.02 -0.08 0.00 0.02 0.02 -0.02 0.04 0.00 0.01 0.01 0.02 0.00 -0.02 -0.04 -0.01 -0.01 -0.07 -0.01 -0.04 -0.09 0.02 0.04 0.09 0.00 -0.03 -0.04 0.00 0.02 -0.02 0.03 0.02 0.09 0.02 -0.01 0.02 0.08 -0.21 0.13 0.00 0.01 -0.05 0.00 0.00 0.00 0.00 0.03 0.04 -0.02 -0.02 -0.10 -0.01 -0.07 -0.15 0.03 0.06 0.13 -0.01 -0.06 -0.08 0.04 0.04 0.14 0.02 -0.02 0.02 0.45 -0.28 -0.02 -0.02 -0.50 0.38 -0.08 -0.09 0.13 -0.01 -0.06 -0.10 -0.01 0.08 -0.10 0.00 0.00 -0.06 0.00 0.07 0.05 0.02 -0.07 0.05 -0.03 0.02 0.05 0.01 0.00 0.03 0.01 0.01 0.15 0.00 0.01 0.05 0.00 0.01 0.04 0.00 0.00 0.01 0.01 -0.01 -0.03 0.02 0.00 0.02 0.02 -0.01 -0.02 -0.01 0.01 0.01 0.01 -0.01 -0.08 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