Gaussian 09 GINC-KIMIK2031 CBGUSER 000035764 EM64L-G09RevD.01 4-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #popt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 312.1889999999998 0 1 AuxInfo=1/0/N:23,24,15,17,16,18,11,13,12,14,21,22,9,10,7,8,19,20,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:40OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s7;s8;s7;s8;s9s11;s10s12;s9s13;s10s14;s1s5;s2s6;s19;s20s21;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5406.inp" -scrdir="/scratch/" chk=000035764.chk nprocshared=4 mem=7GB #p opt=(loose) PBEPBE/SDD pop=(full,Hirshfeld, NPA) GFInput nosymm 1/7=-1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000035764 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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 R40 R41 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 20 21 21 22 23 23 23 24 24 24 7 19 8 20 9 23 10 24 19 20 11 13 12 14 15 17 16 18 15 25 16 26 17 27 18 28 29 30 31 32 21 22 22 33 34 35 36 37 38 39 40 1.3973 1.3858 1.3609 1.4003 1.3614 1.4266 1.3613 1.4267 1.2215 1.2213 1.3771 1.377 1.395 1.3947 1.3948 1.3949 1.3948 1.395 1.3948 1.0854 1.3949 1.0868 1.3949 1.0855 1.3949 1.0867 1.0867 1.0847 1.0846 1.0866 1.4809 1.481 1.3378 1.0847 1.0844 1.0953 1.0951 1.0953 1.0949 1.0953 1.0953 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A63 A64 7 8 9 10 1 1 11 2 2 12 3 3 15 4 4 16 7 7 15 8 8 16 7 7 17 8 8 18 9 9 11 10 10 12 9 9 13 10 10 14 1 1 5 2 2 6 19 19 22 20 20 21 3 3 3 35 35 36 4 4 4 38 38 39 1 2 3 4 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 23 23 23 23 23 23 24 24 24 24 24 24 19 20 23 24 11 13 13 12 14 14 15 17 17 16 18 18 15 25 25 16 26 26 17 27 27 18 28 28 11 29 29 12 30 30 13 31 31 14 32 32 5 21 21 6 22 22 22 33 33 21 34 34 35 36 37 36 37 37 38 39 40 39 40 40 112.7099 114.0778 117.0639 117.0624 118.6917 118.6754 122.633 119.9942 119.9985 120.0073 120.0088 119.9935 119.9977 120.007 119.9963 119.9967 118.6802 121.3059 120.0138 119.992 120.3156 119.6923 118.6771 121.2516 120.0714 119.9967 120.3817 119.6217 120.0085 120.3356 119.656 120.0046 123.8417 116.1537 120.0036 123.8498 116.1466 120.0027 120.328 119.6693 127.5842 106.9943 125.4214 126.2002 108.3704 125.4293 119.3067 118.247 122.4463 119.2988 118.0697 122.6315 111.5572 107.1675 111.5562 106.9604 112.2788 106.9648 107.1711 111.5631 111.5601 106.9646 106.9652 112.2618 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 19 7 7 20 20 8 8 23 23 9 9 9 24 24 10 10 10 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12 3 3 17 17 3 3 15 15 4 4 18 18 4 4 16 16 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 1 1 5 5 2 2 6 6 19 19 33 33 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 21 7 7 19 19 8 8 20 20 9 9 23 23 23 10 10 24 24 24 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 22 11 13 5 21 12 14 6 22 15 17 35 36 37 16 18 38 39 40 15 25 15 25 17 27 17 27 16 26 16 26 18 28 18 28 11 29 11 29 13 31 13 31 12 30 12 30 14 32 14 32 9 29 9 29 10 30 10 30 9 31 9 31 10 32 10 32 22 33 22 33 21 34 21 34 20 34 20 34 -89.9943 89.9973 -0.0721 179.9952 -90.0013 90.0045 -0.0521 -179.9979 179.9875 -0.0093 63.2448 -179.9907 -63.2215 -0.0241 179.9954 -179.9882 -63.2134 63.2378 179.9998 -0.0519 0.0086 179.9569 -179.9944 0.0586 -0.0032 -179.9502 -179.9985 -0.0329 -0.0043 179.9613 179.9996 0.0309 0.0054 -179.9633 -179.9856 0.0086 0.0111 -179.9946 179.9911 -0.0145 -0.0057 179.9887 -179.9794 0.0213 0.001 -179.9983 179.9806 -0.0094 0.0001 -179.9899 -0.0124 179.9933 -179.9614 0.0443 0.0011 -179.9995 -179.9647 0.0346 0.0016 -179.9931 179.9493 -0.0455 -0.0033 179.9867 179.9656 -0.0443 179.871 -0.1079 -0.0635 179.9576 179.8923 -0.0811 -0.054 179.9725 -179.9657 0.0065 0.0122 179.9844 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 193 240 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 10662 LenP2D= 33462. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 5.20D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 Using GEDIIS/GDIIS optimizer. local minimum Step number 26 out of a maximum of 193 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00280 0.00296 0.00991 0.01025 0.01337 0.01343 0.01812 0.01945 0.01997 0.02003 0.02131 0.02146 0.02153 0.02157 0.02157 0.02157 0.02159 0.02162 0.02164 0.02166 0.02183 0.02195 0.02200 0.02210 0.02216 0.02266 0.02323 0.02372 0.02433 0.02600 0.02892 0.05818 0.06358 0.09598 0.10042 0.10707 0.10710 0.13430 0.14356 0.15580 0.15839 0.15979 0.15999 0.16000 0.16000 0.16001 0.16003 0.16006 0.16009 0.16013 0.16049 0.16065 0.16122 0.19448 0.21069 0.21947 0.21984 0.22134 0.22449 0.23119 0.23183 0.23452 0.23982 0.24327 0.24646 0.25001 0.25009 0.25097 0.25212 0.26377 0.30162 0.33384 0.34031 0.34204 0.34206 0.34208 0.34244 0.34422 0.34549 0.35112 0.35130 0.35204 0.35223 0.35245 0.35349 0.35435 0.35458 0.35512 0.35898 0.36576 0.38598 0.41016 0.41479 0.41956 0.42551 0.42802 0.43885 0.44103 0.45849 0.46259 0.46495 0.46643 0.46851 0.47358 0.47869 0.48827 0.50654 0.52655 0.55068 0.57914 0.59776 0.73686 0.89953 0.94318 RFO step: Lambda=-5.85357400D-08. 1 2 0.00131921 0.00000095 0.00000053 0.00000009 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 R40 R41 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 A63 A64 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 2.69754 2.66219 2.69749 2.66205 2.64775 2.76942 2.64775 2.76944 2.37108 2.37114 2.67699 2.67034 2.67034 2.67689 2.68333 2.67642 2.67650 2.68326 2.64963 2.06698 2.67213 2.06013 2.67215 2.06013 2.64967 2.06698 2.06658 2.06695 2.06696 2.06658 2.79602 2.79603 2.57786 2.06861 2.06862 2.09249 2.07802 2.09251 2.07802 2.09248 2.09250 2.18255 2.18271 2.05234 2.05234 1.97463 2.19852 2.11004 2.19834 1.97478 2.11007 2.01072 2.17861 2.09385 2.17862 2.01071 2.09386 2.09268 2.07727 2.11324 2.07655 2.10374 2.10290 2.07649 2.10361 2.10309 2.09262 2.07740 2.11317 2.09195 2.07401 2.11723 2.10128 2.11363 2.06827 2.10137 2.11363 2.06818 2.09200 2.07397 2.11721 2.18529 1.88856 2.20933 2.18536 1.88851 2.20931 2.11144 2.06004 2.11170 2.11158 2.05995 2.11166 1.94205 1.83425 1.94241 1.91503 1.91387 1.91476 1.83424 1.94202 1.94239 1.91504 1.91478 1.91389 3.14104 -0.00056 0.00052 -3.14116 0.00285 -3.13903 -0.00065 3.14104 -3.13792 0.00363 1.06620 3.13776 -1.07400 -0.00311 3.13837 -3.13820 -1.06665 1.07356 -3.14097 0.00021 0.00063 -3.14138 3.14089 -0.00077 -0.00071 3.14082 -3.14126 0.00025 0.00064 -3.14104 3.14127 0.00007 -0.00059 3.14139 3.14078 -0.00040 -0.00077 3.14123 -3.14086 0.00124 0.00068 -3.14040 3.14076 -0.00124 -0.00072 3.14047 -3.14072 0.00045 0.00077 -3.14125 0.00012 3.14129 -3.14105 0.00013 0.00001 -3.14118 -3.14149 0.00050 0.00005 3.14114 -3.14148 -0.00038 -0.00012 -3.14128 3.14107 -0.00008 3.14141 -0.00031 -0.00026 3.14120 -3.14065 0.00098 0.00104 -3.14052 3.14158 -0.00005 0.00012 -3.14151 -0.00007 -0.00005 -0.00006 -0.00002 -0.00001 0.00002 0.00000 0.00002 0.00006 0.00004 0.00000 -0.00001 -0.00001 0.00003 0.00001 0.00000 -0.00003 0.00003 -0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 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 0.00005 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 0.00003 -0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00074 -0.00069 -0.00017 -0.00016 -0.00140 -0.00110 0.00038 0.00030 0.00008 0.00008 0.00009 0.00007 0.00010 -0.00030 -0.00028 0.00010 0.00007 0.00008 -0.00004 -0.00004 -0.00009 -0.00009 -0.00001 0.00005 0.00005 0.00011 0.00037 0.00043 0.00005 0.00011 -0.00027 -0.00024 0.00002 0.00005 -0.00001 0.00009 -0.00002 0.00009 -0.00003 -0.00009 -0.00003 -0.00009 0.00006 0.00005 0.00004 0.00003 0.00001 -0.00007 0.00003 -0.00005 0.00007 -0.00003 0.00008 -0.00003 -0.00008 -0.00006 -0.00014 -0.00012 0.00001 0.00007 -0.00005 0.00001 -0.00005 0.00003 -0.00009 -0.00001 -0.00040 -0.00032 -0.00039 -0.00032 -0.00016 -0.00009 -0.00024 -0.00017 0.00004 -0.00003 -0.00003 -0.00011 2.69728 2.66200 2.69733 2.66201 2.64773 2.76951 2.64775 2.76952 2.37119 2.37118 2.67705 2.67030 2.67030 2.67701 2.68338 2.67638 2.67641 2.68335 2.64956 2.06699 2.67217 2.06014 2.67217 2.06014 2.64958 2.06698 2.06658 2.06695 2.06695 2.06658 2.79602 2.79601 2.57785 2.06861 2.06861 2.09248 2.07801 2.09250 2.07801 2.09248 2.09250 2.18276 2.18279 2.05230 2.05230 1.97472 2.19849 2.10998 2.19851 1.97468 2.11000 2.01066 2.17869 2.09384 2.17868 2.01067 2.09384 2.09268 2.07721 2.11330 2.07656 2.10371 2.10292 2.07657 2.10369 2.10293 2.09267 2.07725 2.11326 2.09198 2.07393 2.11728 2.10132 2.11371 2.06815 2.10133 2.11373 2.06812 2.09198 2.07394 2.11726 2.18532 1.88863 2.20923 2.18533 1.88861 2.20925 2.11149 2.06002 2.11168 2.11153 2.06000 2.11165 1.94198 1.83423 1.94239 1.91505 1.91391 1.91480 1.83423 1.94197 1.94240 1.91505 1.91480 1.91392 3.14029 -0.00125 0.00035 -3.14132 0.00145 -3.14013 -0.00027 3.14134 -3.13783 0.00372 1.06629 3.13782 -1.07391 -0.00341 3.13810 -3.13810 -1.06657 1.07363 -3.14101 0.00016 0.00054 -3.14147 3.14088 -0.00072 -0.00066 3.14093 -3.14088 0.00068 0.00069 -3.14093 3.14100 -0.00017 -0.00057 3.14144 3.14077 -0.00031 -0.00078 3.14132 -3.14089 0.00115 0.00066 -3.14048 3.14082 -0.00120 -0.00067 3.14049 -3.14071 0.00038 0.00080 -3.14130 0.00019 3.14126 -3.14097 0.00009 -0.00007 -3.14124 3.14156 0.00038 0.00006 3.14121 -3.14152 -0.00037 -0.00018 -3.14125 3.14099 -0.00009 3.14101 -0.00063 -0.00066 3.14088 -3.14081 0.00089 0.00080 -3.14069 -3.14156 -0.00008 0.00009 3.14157 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000013 0.005921 0.001319 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.724571e-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 R40 R41 1 1 2 2 3 3 4 4 5 6 7 7 8 8 9 9 10 10 11 11 12 12 13 13 14 14 15 16 17 18 19 20 21 21 22 23 23 23 24 24 24 7 19 8 20 9 23 10 24 19 20 11 13 12 14 15 17 16 18 15 25 16 26 17 27 18 28 29 30 31 32 21 22 22 33 34 35 36 37 38 39 40 1.4275 1.4088 1.4275 1.4087 1.4011 1.4655 1.4011 1.4655 1.2547 1.2548 1.4166 1.4131 1.4131 1.4165 1.42 1.4163 1.4163 1.4199 1.4021 1.0938 1.414 1.0902 1.414 1.0902 1.4021 1.0938 1.0936 1.0938 1.0938 1.0936 1.4796 1.4796 1.3641 1.0947 1.0947 1.1073 1.0996 1.1073 1.0996 1.1073 1.1073 -DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A63 A64 7 8 9 10 1 1 11 2 2 12 3 3 15 4 4 16 7 7 15 8 8 16 7 7 17 8 8 18 9 9 11 10 10 12 9 9 13 10 10 14 1 1 5 2 2 6 19 19 22 20 20 21 3 3 3 35 35 36 4 4 4 38 38 39 1 2 3 4 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 23 23 23 23 23 23 24 24 24 24 24 24 19 20 23 24 11 13 13 12 14 14 15 17 17 16 18 18 15 25 25 16 26 26 17 27 27 18 28 28 11 29 29 12 30 30 13 31 31 14 32 32 5 21 21 6 22 22 22 33 33 21 34 34 35 36 37 36 37 37 38 39 40 39 40 40 125.0508 125.0603 117.5902 117.5905 113.1382 125.9656 120.8962 125.9554 113.1465 120.898 115.2059 124.8251 119.9689 124.8255 115.2049 119.9695 119.9015 119.019 121.0794 118.9773 120.5354 120.4873 118.9739 120.5282 120.498 119.8981 119.0261 121.0759 119.8598 118.8318 121.3085 120.3944 121.1023 118.5034 120.3997 121.1022 118.498 119.8628 118.8298 121.3075 125.2082 108.2064 126.5855 125.2119 108.2039 126.5842 120.9767 118.0318 120.9914 120.9846 118.0264 120.9889 111.271 105.0947 111.292 109.7231 109.6566 109.7077 105.0944 111.2698 111.2905 109.7236 109.7089 109.6578 -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|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 19 19 7 7 20 20 8 8 23 23 9 9 9 24 24 10 10 10 1 1 13 13 1 1 11 11 2 2 14 14 2 2 12 12 3 3 17 17 3 3 15 15 4 4 18 18 4 4 16 16 7 7 25 25 8 8 26 26 7 7 27 27 8 8 28 28 1 1 5 5 2 2 6 6 19 19 33 1 1 1 1 2 2 2 2 3 3 3 3 3 4 4 4 4 4 7 7 7 7 7 7 7 7 8 8 8 8 8 8 8 8 9 9 9 9 9 9 9 9 10 10 10 10 10 10 10 10 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 19 19 19 19 20 20 20 20 21 21 21 7 7 19 19 8 8 20 20 9 9 23 23 23 10 10 24 24 24 11 11 11 11 13 13 13 13 12 12 12 12 14 14 14 14 15 15 15 15 17 17 17 17 16 16 16 16 18 18 18 18 15 15 15 15 16 16 16 16 17 17 17 17 18 18 18 18 21 21 21 21 22 22 22 22 22 22 22 11 13 5 21 12 14 6 22 15 17 35 36 37 16 18 38 39 40 15 25 15 25 17 27 17 27 16 26 16 26 18 28 18 28 11 29 11 29 13 31 13 31 12 30 12 30 14 32 14 32 9 29 9 29 10 30 10 30 9 31 9 31 10 32 10 32 22 33 22 33 21 34 21 34 20 34 20 179.9682 -0.0323 0.0295 -179.975 0.1631 -179.8532 -0.0375 179.9682 -179.7893 0.2082 61.089 179.7803 -61.5358 -0.178 179.8156 -179.8054 -61.1144 61.5102 -179.9643 0.0118 0.0361 -179.9878 179.9598 -0.044 -0.0406 179.9555 -179.9807 0.0143 0.0369 -179.9681 179.9816 0.0038 -0.0338 179.9884 179.9537 -0.0231 -0.0439 179.9793 -179.9582 0.0712 0.0392 -179.9314 179.9523 -0.0712 -0.041 179.9355 -179.9498 0.0257 0.0442 -179.9803 0.0066 179.9828 -179.969 0.0072 0.0007 -179.9764 180.0057 0.0286 0.0029 179.9742 -179.9933 -0.0219 -0.0071 -179.982 179.9703 -0.0046 179.9895 -0.0178 -0.0151 179.9776 -179.9462 0.0559 0.0596 -179.9383 -180.0005 -0.0027 0.007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 0 0 312.1889999999998 AuxInfo=1/0/N:23,24,15,17,16,18,11,13,12,14,21,22,9,10,7,8,19,20,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:40OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s7;s8;s7;s8;s9s11;s10s12;s9s13;s10s14;s1s5;s2s6;s19;s20s21;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.875163 0.000000 5.511913 10.864941 0.000000 10.864544 5.511911 16.196606 0.000000 2.340370 4.996595 5.922935 10.453235 0.000000 4.960693 2.339323 10.416833 5.956099 5.099537 0.000000 1.397300 7.067130 4.114613 12.201176 2.689496 6.334747 0.000000 7.034942 1.360904 12.166437 4.151007 6.334974 2.689126 8.289775 0.000000 4.150562 9.579523 1.361351 14.867518 4.703177 9.063001 2.753262 10.864491 0.000000 9.579266 4.150588 14.867652 1.361323 9.099405 4.734585 10.899007 2.789684 13.544985 0.000000 2.386705 7.751336 3.658834 12.896003 3.299509 7.091804 1.377072 8.981177 2.415958 11.594113 0.000000 7.751035 2.386672 12.896152 3.658825 7.127449 3.321164 9.014449 1.394998 11.594115 2.415973 9.550261 0.000000 2.386464 7.748422 3.658883 12.893229 3.298496 7.091297 1.377027 8.978293 2.416107 11.591336 2.416127 9.848372 0.000000 7.748373 2.386493 12.893552 3.658838 7.127100 3.320432 9.011833 1.394732 11.591528 2.416078 9.848586 2.416065 9.544771 0.000000 3.658332 9.012243 2.387045 14.241499 4.286926 8.457223 2.384414 10.275955 1.394781 12.928237 1.394808 10.866930 2.789773 11.129694 0.000000 9.011899 3.658370 14.241598 2.387024 8.493176 4.315360 10.309904 2.415983 12.928190 1.394810 10.866861 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9.114115 7.934313 2.934025 2.444708 4.943668 3.723753 7.715033 6.533997 5.992708 4.502002 5.515868 4.671924 7.306662 5.891165 6.929339 6.015301 2.475430 1.479596 1.364144 0.000000 6.541168 12.119705 1.465514 17.745620 7.135660 11.606462 5.119769 13.532542 2.452125 16.347380 4.892779 14.254648 4.305509 14.311893 3.725866 15.665179 2.891900 15.707314 7.354631 11.192228 8.746651 9.818091 0.000000 12.120001 6.541137 17.745894 1.465527 11.606087 7.135728 13.532773 5.119781 16.347631 2.452137 14.312462 4.305537 14.254602 4.892819 15.707832 2.891941 15.665159 3.725838 11.192152 7.354591 9.818179 8.746585 18.545547 0.000000 2.533295 8.150180 4.559395 13.395667 4.810458 6.756592 2.169439 9.370542 3.442398 12.023923 1.093797 9.646471 3.442184 10.523696 2.178473 11.026031 3.919094 11.791187 3.940042 6.855542 4.569123 5.931895 5.864641 13.882323 0.000000 7.287483 2.813448 12.907634 4.669255 7.214840 2.216175 8.714402 2.179600 11.520815 3.445705 9.392851 1.090173 9.585845 3.449864 10.793734 2.179944 10.970605 3.931259 6.541601 2.811723 5.083779 4.289220 13.806972 4.965090 8.922887 0.000000 2.813535 7.286998 4.669340 12.907045 2.216052 7.214942 2.179524 8.713908 3.445791 11.520261 3.449854 9.585536 1.090175 9.392087 3.931338 10.970259 2.180069 10.793004 2.811730 6.541472 4.289219 5.083577 4.965155 13.806573 4.339846 9.307066 0.000000 8.150142 2.533530 13.395196 4.559340 6.756041 4.810711 9.370233 2.169464 12.023497 3.442389 10.523609 3.442204 9.645907 1.093796 11.790998 3.919173 11.025446 2.178458 6.855282 3.940197 5.931960 4.569179 13.881624 5.864627 10.500898 4.339937 8.922065 0.000000 4.554010 10.471208 2.562810 15.849480 6.386257 9.249427 3.440930 11.756524 2.170228 14.465722 2.180703 12.122945 3.934543 12.834721 1.093587 13.514952 3.438322 14.146483 5.882372 9.244646 6.843390 8.171611 4.025372 16.384527 2.535047 11.434562 5.024718 12.703660 0.000000 9.770298 4.682074 15.394294 2.789702 9.549065 4.704933 11.196114 3.419935 14.005599 2.191549 11.879608 2.161479 12.031681 3.919307 13.280977 1.093782 13.426335 3.454542 8.971747 5.153884 7.535343 6.619493 16.276698 2.590390 11.387919 2.489188 11.695318 5.012731 13.908138 0.000000 4.682152 9.769932 2.789654 15.393831 4.704914 9.549335 3.419883 11.195753 2.191515 14.005176 3.919237 12.031549 2.161437 11.878930 3.454541 13.426163 1.093790 13.280332 5.153959 8.971755 6.619574 7.535249 2.590334 16.276468 5.012659 11.695525 2.489290 11.387141 4.349648 14.118673 0.000000 10.471170 4.554065 15.849063 2.562717 9.248833 6.386351 11.756254 3.440857 14.465343 2.170174 12.834709 3.934462 12.122393 2.180714 14.146371 3.438327 13.514380 1.093585 9.244347 5.882364 8.171597 6.843325 16.383846 4.025295 12.703762 5.024635 11.433724 2.534997 15.011740 4.349632 13.907349 0.000000 2.462458 4.063337 8.038607 9.238018 3.378400 2.665910 3.880784 5.213713 6.661154 7.860192 4.523287 5.509924 4.926617 6.419981 5.920650 6.908263 6.239873 7.645568 2.215810 2.709682 1.094659 2.144054 9.000325 9.789418 4.167632 4.880142 4.935827 6.529328 6.614961 7.369312 7.087334 8.589892 0.000000 4.063252 2.462279 9.237763 8.038348 2.665622 3.378381 5.213448 3.880550 7.859945 6.660904 6.419809 4.926365 5.509631 4.523026 7.645377 6.239645 6.907992 5.920409 2.709476 2.215758 2.144033 1.094664 9.789095 9.000106 6.529089 4.935705 4.879719 4.167511 8.589712 7.087123 7.368995 6.614743 3.119219 0.000000 6.550820 11.940328 2.133365 17.558957 6.930292 11.550149 5.169944 13.357551 2.774678 16.166727 5.121592 14.130887 4.225561 14.083899 4.093678 15.533489 2.877032 15.481009 7.249679 11.072826 8.667057 9.674190 1.107298 18.398850 6.130150 13.728726 4.754750 13.613833 4.521367 16.178789 2.385094 16.124960 8.994488 9.578131 0.000000 7.525150 13.183938 2.048485 18.805031 8.222782 12.600958 6.097796 14.592085 3.327154 17.405470 5.712262 15.285407 5.372111 15.391864 4.430145 16.697958 3.963589 16.785281 8.401567 12.228680 9.770592 10.872186 1.099643 19.583142 6.607854 14.809328 6.061382 14.973291 4.488605 17.286933 3.684298 17.471584 9.971765 10.870424 1.804761 0.000000 6.557742 11.948255 2.133634 17.566649 6.936841 11.558619 5.176139 13.365571 2.778160 16.174621 5.127371 14.139585 4.230734 14.091212 4.098156 15.542060 2.880753 15.488329 7.256798 11.080973 8.674718 9.681988 1.107309 18.406585 6.136238 13.737974 4.759478 13.620520 4.525069 16.187816 2.385973 16.131774 9.002232 9.585652 1.810285 1.804600 0.000000 13.184201 7.525116 18.805240 2.048488 12.600539 8.222844 14.592268 6.097788 17.405661 3.327156 15.392394 5.372128 15.285297 5.712281 16.785754 3.963627 16.697869 4.430106 12.228571 8.401519 10.872256 9.770514 19.583062 1.099640 14.973962 6.061313 14.808860 6.607805 17.472228 3.684352 17.286621 4.488510 10.870732 9.971528 19.423089 20.627091 19.430340 0.000000 11.940463 6.551114 17.559080 2.133358 11.550275 6.930015 13.357674 5.170229 16.166864 2.774850 14.083904 4.225797 14.131185 5.121906 15.481000 2.877208 15.533767 4.093879 11.072903 7.249671 9.674260 8.667206 18.399080 1.107293 13.613602 4.754820 13.729031 6.130442 16.124828 2.385137 16.179149 4.521502 9.578121 8.994800 18.318261 19.423308 18.236581 1.804761 0.000000 11.948797 6.557341 17.567288 2.133622 11.557817 6.937224 13.366055 5.175875 16.175177 2.777968 14.092500 4.230553 14.139356 5.127111 15.489551 2.880612 15.541922 4.097860 11.080807 7.256699 9.682106 8.674423 18.406581 1.107303 13.622300 4.759272 13.737022 6.135915 16.133452 2.386013 16.187190 4.524747 9.586324 9.001475 18.235983 19.430520 18.333563 1.804606 1.810290 0.000000 1.4734234 0.0481079 0.0466152 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= 243 243 243 243 243 MxSgAt= 40 MxSgA2= 40. 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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 40 40 40 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= 15576 NPrTT= 80752 LenC2= 10316 LenP2D= 32424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.24D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 239 239 239 239 239 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1144.93776227969 -1145.05812739415 -0.120365114463 -1145.11123809910 -0.053110704949 -1144.71273771295 0.398500386151 -1145.32141983628 -0.608682123338 -1145.35111495245 -0.029695116170 -1145.35266935515 -0.001554402692 -1145.35277646238 -0.000107107235 -1145.35281806836 -0.000041605977 -1145.35282351010 -0.000005441743 -1145.35280237211 0.000021137994 -1145.35280209376 0.000000278342 -1145.35280259809 -0.000000504325 -1145.35280262508 -0.000000026992 -1145.35280266344 -0.000000038355 -1145.35280266469 -0.000000001254 -1145.35280266475 -0.000000000059 -1145.35280266478 -0.000000000029 -1145.35280266 18 1.141761220789e+03 -6.239214452790e+03 2.171273946399e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. -1.47874009e-01 6.33531033e-03 1.74640379e-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 38 39 40 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.007892525 0.001834236 0.007477684 -0.037316114 -0.001506256 -0.010883604 -0.021308687 0.024713024 -0.011911438 0.021643435 -0.024530962 0.012058794 -0.018521319 -0.007832059 -0.035221283 0.017177272 0.007855541 0.034610839 -0.001530531 -0.001044321 0.008832811 0.044859799 0.002553669 0.003436195 0.004674499 -0.011894599 0.004086451 -0.004880602 0.011642800 -0.004087417 -0.010503415 0.016224616 -0.005921941 -0.004310085 0.003813501 -0.002871920 -0.006234259 -0.012402609 0.002348618 0.000734427 -0.008315675 0.001584870 -0.003267964 0.017176714 -0.004560752 -0.013311569 0.015004553 -0.008203765 0.011678866 -0.017241583 0.008136233 0.001606897 -0.014746347 0.003472147 0.039500742 0.005746140 0.029373191 -0.032671491 -0.006174322 -0.029414439 -0.015252622 0.001059976 0.002103026 0.019670828 -0.001664575 -0.004210795 -0.019008315 -0.006790505 -0.003625331 0.018826078 0.006654067 0.003632653 0.004227019 0.004118665 -0.000063030 -0.004223651 0.003887007 -0.001930009 0.004500203 -0.003734733 0.001957170 -0.003946256 -0.004162973 0.000175251 -0.004559357 0.002761860 -0.001944579 0.005750737 0.002238776 0.001007869 -0.006002818 -0.002197086 -0.001109329 0.004364232 -0.002989526 0.001942463 0.001799975 0.001407644 0.006105423 -0.002201341 -0.001449591 -0.006347052 0.003030137 -0.005796904 0.006524346 -0.003670385 0.004718767 -0.002186494 0.005043134 -0.007599808 -0.000951474 0.003802459 -0.004729588 0.002242953 -0.003024312 0.005781637 -0.006589450 -0.005038169 0.007610828 0.000925115 0.044859799 0.012475908 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 0 1 -1145.38938427870 -1145.38947149624 -0.000087217535 -1145.38946875553 0.000002740708 -1145.38957210684 -0.000103351310 -1145.38957197079 0.000000136047 -1145.38957237350 -0.000000402712 -1145.38957248284 -0.000000109331 -1145.38957252482 -0.000000041982 -1145.38957252530 -0.000000000480 -1145.38957252556 -0.000000000262 -1145.38957252561 -0.000000000052 -1145.38957253 11 1.140035708036e+03 -6.131125954356e+03 2.118365868827e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=699679674. IVT= 243846 IEndB= 243846 NGot= 939524096 MDV= 250017495 LenX= 250017495 LenY= 249943070 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= 37128 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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 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 V V V V V V V V V V -18.828567 -18.828563 -18.800931 -18.800928 -18.771501 -18.771493 -10.044501 -10.044489 -9.975504 -9.975494 -9.973968 -9.973963 -9.957297 -9.957293 -9.942163 -9.941677 -9.919341 -9.919332 -9.917804 -9.917797 -9.917007 -9.917004 -9.915180 -9.915178 -1.023294 -1.022756 -0.976628 -0.976626 -0.950803 -0.950578 -0.789420 -0.788601 -0.752546 -0.709091 -0.697923 -0.693851 -0.693245 -0.661575 -0.646612 -0.622743 -0.596231 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1.772141 2.158710 1.984882 1.938942 1.922324 2.467922 2.173301 1.229571 1.232048 1.868227 1.867441 1.824150 1.982313 1.221072 1.667680 1.462356 1.597022 1.322357 1.650918 1.552263 1.512870 1.187679 1.187252 1.423719 2.325027 2.228287 1.885764 1.794191 1.636633 1.713299 1.023789 1.122287 1.109503 1.109263 1.710304 1.200360 1.518356 2.099886 1.683346 1.214755 1.545322 1.699132 1.284393 1.947114 1.896682 1.451885 1.544349 1.286946 1.238008 2.064004 1.313963 1.656798 1.829164 1.362303 1.404757 1.847615 1.726823 1.532393 2.137618 1.607388 1.424395 1.965227 1.439240 2.170908 1.467253 1.958132 1.633799 1.745502 1.472904 1.509416 2.122382 1.791853 1.487986 2.201800 2.542299 2.288588 2.063069 2.278358 1.990798 1.459969 2.132048 2.104733 2.122663 1.479564 1.494391 3.302781 2.124538 2.146199 2.441921 2.751123 2.196773 3.158050 3.066603 2.480956 2.226122 2.412330 1.994207 1.909991 1.997914 2.697405 2.822210 2.892261 2.720568 2.555595 2.540953 2.405099 2.759833 2.733757 2.376813 2.617346 2.742731 2.710319 2.595409 2.792664 2.742949 2.852574 2.854479 2.821396 2.740508 2.777057 2.866144 2.796255 2.620737 2.939773 2.885026 2.782816 2.789160 2.767010 2.795369 2.813345 3.035991 2.505336 2.499148 3.065329 2.699310 2.664376 3.025128 2.937457 2.885952 2.796693 2.622948 2.958889 2.766670 2.915192 2.801745 2.696654 2.867820 2.701604 2.945998 2.984314 3.040243 3.042254 5.083920 5.033291 5.367491 5.306056 5.410833 5.398745 57.408642 57.408255 57.409277 57.405546 57.390957 57.390825 57.404821 57.407406 57.386477 57.407573 57.407701 57.392046 57.392235 57.395354 57.397456 57.395709 57.382975 57.383265 105.849689 105.848516 105.842889 105.842089 105.839761 105.839288 1.140035708036D+03 PT9294S Thu May 4 11:05:11 2017 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 38 39 40 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.282351 -0.275885 -0.234751 -0.235512 -0.185019 -0.180994 0.407438 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134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 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5PY 5PZ 6PX 6PY 6PZ 21 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 22 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 23 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 24 C 1S 2S 3S 4S 5PX 5PY 5PZ 6PX 6PY 6PZ 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 33 H 1S 2S 34 H 1S 2S 35 H 1S 2S 36 H 1S 2S 37 H 1S 2S 38 H 1S 2S 39 H 1S 2S 40 H 1S 2S 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 1 O 1S|2S|3S|4S|5PX|5PY|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 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|5 O 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|6 O 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 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|19 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|20 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|21 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|22 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|23 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|24 C 1S|2S|3S|4S|5PX|5PY|5PZ|6PX|6PY|6PZ|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|33 H 1S|2S|34 H 1S|2S|35 H 1S|2S|36 H 1S|2S|37 H 1S|2S|38 H 1S|2S|39 H 1S|2S|40 H 1S|2S 1.13233 0.85932 0.94732 0.89706 0.99991 1.20591 1.23021 0.18521 0.36430 0.46968 1.13233 0.85933 0.94731 0.89702 0.99997 1.20593 1.23020 0.18522 0.36427 0.46966 1.13233 0.85936 0.94576 0.90140 1.00949 1.11079 1.30849 0.22041 0.29673 0.47811 1.13233 0.85936 0.94576 0.90140 1.00945 1.11090 1.30841 0.22036 0.29684 0.47805 1.13253 0.85915 0.97689 0.85707 1.30622 1.04845 1.02128 0.43870 0.21441 0.38079 1.13253 0.85915 0.97689 0.85708 1.30622 1.04843 1.02127 0.43869 0.21445 0.38078 1.17442 0.81406 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0.75052 0.07906 0.05158 0.16601 1.17461 0.81398 0.80415 0.23952 0.86530 0.83564 0.75054 0.07908 0.05161 0.16599 1.17443 0.81400 0.76351 0.54601 0.89941 0.96498 0.73276 0.01969 0.13329 0.22103 1.17443 0.81400 0.76351 0.54601 0.89941 0.96498 0.73274 0.01967 0.13327 0.22103 1.17435 0.81432 0.74851 0.68871 0.90540 0.76467 0.96514 0.19404 0.09568 0.18661 1.17435 0.81432 0.74851 0.68871 0.90535 0.76479 0.96507 0.19400 0.09574 0.18657 0.51135 0.22751 0.50568 0.19121 0.50568 0.19120 0.51135 0.22750 0.51085 0.23195 0.51469 0.24081 0.51469 0.24083 0.51085 0.23195 0.50487 0.20821 0.50487 0.20822 0.51146 0.26478 0.51277 0.23979 0.51147 0.26482 0.51277 0.23979 0.51146 0.26477 0.51147 0.26481 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 38 39 40 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.291262 -0.291250 -0.262862 -0.262866 -0.235491 -0.235498 0.351459 0.351535 0.320921 0.320913 -0.378242 -0.309345 -0.309331 -0.378252 -0.320714 -0.335399 -0.335386 -0.320719 0.219628 0.219589 -0.269103 -0.269062 -0.537423 -0.537415 0.261143 0.303113 0.303118 0.261148 0.257205 0.244493 0.244483 0.257207 0.286924 0.286914 0.223764 0.247433 0.223713 0.247435 0.223767 0.223716 0.00000 5.01556852e-04 -3.99850784e-04 1.31725369e-03 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 0.0013 -0.0010 0.0033 0.0037 -78.8485 -131.2312 -143.7736 23.8885 1.5921 0.8760 39.1026 -13.2801 -25.8225 23.8885 1.5921 0.8760 -0.3301 0.1395 -0.0532 -0.3261 0.0870 0.3528 -0.2641 0.0496 -0.0580 0.1422 -20642.1088 -958.0851 -164.0412 2501.1300 132.9862 -194.7255 -21.3508 -38.2552 -30.1168 -4088.5982 -4730.3739 -210.1069 47.7600 -21.5366 -8.0478 0 -1145.3895725 8.267E-9 2.527E-5 29.0717979,-9.8734098,-19.1983882,17.760517,1.1837181,0.6512697 C01 [X(C18H16O6)] 0.0005016 -0.0003999 0.0013173 @ -0.000034193 -0.000076689 0.000010215 0.000052032 0.000027475 -0.000016594 0.000016409 0.000027633 0.000003697 -0.000011080 -0.000023778 0.000004219 0.000007350 -0.000065068 -0.000002424 -0.000006721 0.000038286 0.000000026 0.000065163 0.000017181 -0.000016314 -0.000093995 0.000041546 0.000017617 -0.000009284 -0.000024671 0.000000830 0.000004631 0.000063246 -0.000001470 -0.000027234 -0.000001172 0.000009537 0.000014976 -0.000007110 -0.000003835 0.000008590 0.000033137 0.000006170 0.000063043 -0.000022761 -0.000004309 0.000029515 0.000009187 -0.000001079 0.000024720 -0.000033833 -0.000002708 -0.000007288 -0.000016078 -0.000004193 -0.000045762 -0.000028634 -0.000003812 -0.000036939 0.000122806 -0.000000350 0.000011766 -0.000070307 0.000005752 0.000005222 -0.000012869 -0.000001999 0.000001050 0.000006155 -0.000000301 -0.000018359 -0.000030671 -0.000007228 0.000012837 0.000023334 0.000003093 0.000002978 -0.000002651 0.000002567 -0.000004014 0.000000177 0.000006603 -0.000013211 -0.000009843 -0.000005339 -0.000009498 0.000006490 -0.000001514 -0.000004627 -0.000008146 0.000004817 -0.000011169 0.000006001 0.000001983 0.000009587 -0.000001170 -0.000000758 0.000004156 0.000005598 -0.000004803 -0.000000522 -0.000000641 0.000001410 -0.000002647 0.000002535 -0.000000384 0.000002577 0.000000250 -0.000001045 0.000006126 -0.000003508 -0.000000796 0.000001832 -0.000000223 -0.000000162 -0.000004491 0.000004211 0.000000062 -0.000003401 0.000002001 0.000000664 -0.000000128 0.000002573 0.000002155 312.1889999999998 AuxInfo=1/0/N:23,24,15,17,16,18,11,13,12,14,21,22,9,10,7,8,19,20,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:40OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s7;s8;s7;s8;s9s11;s10s12;s9s13;s10s14;s1s5;s2s6;s19;s20s21;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2021 CBGUSER 000035764 EM64L-G09RevD.01 5-May-2017 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C18H16O6)] RPBEPBE SDD Freq #pfreq=noraman PBEPBE/SDD 312.1889999999998 0 1 AuxInfo=1/0/N:23,24,15,17,16,18,11,13,12,14,21,22,9,10,7,8,19,20,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:40OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s7;s8;s7;s8;s9s11;s10s12;s9s13;s10s14;s1s5;s2s6;s19;s20s21;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-979.inp" -scrdir="/scratch/" chk=000035764-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 000035764 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 16 16 16 16 16 16 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 15.9949146 15.9949146 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 12.0000000 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 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| 0.000115 0.000027 0.016206 0.004399 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -6.248703e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1727.3348088657 272 640 272 86 86 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 40 40 40 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 0 0 0 312.1889999999998 AuxInfo=1/0/N:23,24,15,17,16,18,11,13,12,14,21,22,9,10,7,8,19,20,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:40OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s7;s8;s7;s8;s9s11;s10s12;s9s13;s10s14;s1s5;s2s6;s19;s20s21;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.951278 0.000000 5.629629 11.450132 0.000000 11.450287 5.629595 17.034728 0.000000 2.365839 5.075895 6.665526 10.691641 0.000000 5.076293 2.365837 10.692128 6.665589 5.225909 0.000000 1.427476 7.283298 4.213233 12.834189 2.955462 6.503748 0.000000 7.283436 1.427451 12.834160 4.213198 6.503327 2.955645 8.645951 0.000000 4.236297 10.052190 1.401129 15.633715 5.322563 9.306697 2.815283 11.433960 0.000000 10.052338 4.236263 15.633714 1.401127 9.306230 5.322629 11.433984 2.815253 14.232724 0.000000 2.373537 8.299674 3.679487 13.724658 4.340636 7.185179 1.416605 9.601099 2.442279 12.334243 0.000000 7.814773 2.530442 13.440426 3.769943 7.417186 2.898516 9.227383 1.413084 12.042387 2.456032 10.025869 0.000000 2.530579 7.814504 3.769964 13.440172 2.898435 7.417517 1.413084 9.227170 2.456069 12.042151 2.461573 9.976292 0.000000 8.299639 2.373584 13.724315 3.679497 7.184598 4.340767 9.600857 1.416548 12.333927 2.442307 10.659195 2.461545 10.025382 0.000000 3.681725 9.633000 2.382019 15.101732 5.348481 8.584537 2.439888 10.957483 1.419955 13.708156 1.402122 11.416538 2.841175 11.978454 0.000000 9.228073 3.787571 14.854327 2.497154 8.787242 4.269489 10.641343 2.435640 13.456387 1.416343 11.429042 1.414031 11.382242 2.825625 12.822150 0.000000 3.787640 9.227816 2.497110 14.854081 4.269462 8.787592 2.435608 10.641141 1.416298 13.456162 2.825548 11.382270 1.414043 11.428549 2.455883 12.790001 0.000000 9.633016 3.681744 15.101460 2.381976 8.583985 5.348565 10.957307 2.439818 13.707908 1.419921 11.978540 2.841096 11.416099 1.402148 13.314740 2.455900 12.821705 0.000000 1.408769 4.807288 6.643083 10.408921 1.254724 4.412262 2.516375 6.199179 5.246140 9.008256 3.719343 6.909887 3.066455 7.096503 4.938503 8.316538 4.473659 8.463864 0.000000 4.807511 1.408694 10.409106 6.643027 4.412126 1.254752 6.199337 2.516395 9.008435 5.246085 7.096802 3.066375 6.909962 3.719344 8.464131 4.473581 8.316626 4.938474 3.843633 0.000000 2.340154 3.628091 7.934410 9.114142 2.444693 2.934178 3.723810 4.943725 6.534091 7.715059 4.672010 5.515933 4.502106 5.992684 6.015386 6.929394 5.891259 7.306653 1.479591 2.475531 0.000000 3.628131 2.340063 9.114115 7.934313 2.934024 2.444708 4.943668 3.723753 7.715033 6.533997 5.992708 4.502002 5.515867 4.671925 7.306662 5.891165 6.929339 6.015302 2.475429 1.479597 1.364144 0.000000 6.541168 12.119705 1.465515 17.745621 7.135661 11.606462 5.119769 13.532541 2.452125 16.347380 4.892779 14.254649 4.305509 14.311893 3.725865 15.665179 2.891899 15.707314 7.354632 11.192228 8.746651 9.818091 0.000000 12.120000 6.541137 17.745893 1.465526 11.606086 7.135728 13.532772 5.119781 16.347631 2.452137 14.312461 4.305536 14.254601 4.892819 15.707832 2.891941 15.665159 3.725837 11.192151 7.354590 9.818179 8.746585 18.545547 0.000000 2.533296 8.150181 4.559395 13.395667 4.810459 6.756592 2.169440 9.370542 3.442398 12.023923 1.093798 9.646472 3.442185 10.523697 2.178474 11.026031 3.919095 11.791187 3.940042 6.855543 4.569123 5.931895 5.864641 13.882323 0.000000 7.287483 2.813448 12.907633 4.669255 7.214839 2.216175 8.714402 2.179600 11.520816 3.445705 9.392851 1.090174 9.585845 3.449864 10.793735 2.179944 10.970605 3.931259 6.541601 2.811723 5.083779 4.289221 13.806972 4.965090 8.922887 0.000000 2.813534 7.286998 4.669340 12.907045 2.216052 7.214942 2.179524 8.713908 3.445791 11.520261 3.449853 9.585536 1.090174 9.392088 3.931338 10.970258 2.180069 10.793004 2.811730 6.541472 4.289218 5.083577 4.965155 13.806572 4.339846 9.307066 0.000000 8.150142 2.533530 13.395196 4.559341 6.756040 4.810711 9.370233 2.169464 12.023496 3.442389 10.523609 3.442205 9.645907 1.093797 11.790998 3.919173 11.025447 2.178459 6.855282 3.940196 5.931960 4.569179 13.881624 5.864627 10.500898 4.339938 8.922065 0.000000 4.554010 10.471207 2.562809 15.849480 6.386256 9.249426 3.440930 11.756524 2.170228 14.465721 2.180703 12.122945 3.934543 12.834720 1.093587 13.514952 3.438322 14.146483 5.882371 9.244646 6.843389 8.171610 4.025372 16.384526 2.535047 11.434561 5.024717 12.703659 0.000000 9.770298 4.682074 15.394293 2.789702 9.549065 4.704933 11.196114 3.419935 14.005600 2.191549 11.879608 2.161479 12.031681 3.919307 13.280977 1.093782 13.426335 3.454542 8.971747 5.153884 7.535343 6.619494 16.276698 2.590390 11.387919 2.489188 11.695318 5.012732 13.908138 0.000000 4.682152 9.769932 2.789654 15.393831 4.704913 9.549335 3.419883 11.195752 2.191514 14.005176 3.919237 12.031549 2.161437 11.878930 3.454540 13.426162 1.093789 13.280332 5.153959 8.971755 6.619574 7.535248 2.590335 16.276467 5.012660 11.695525 2.489290 11.387141 4.349648 14.118673 0.000000 10.471170 4.554065 15.849062 2.562718 9.248833 6.386351 11.756253 3.440857 14.465343 2.170174 12.834709 3.934462 12.122393 2.180714 14.146370 3.438328 13.514380 1.093585 9.244346 5.882363 8.171597 6.843325 16.383846 4.025295 12.703762 5.024635 11.433723 2.534997 15.011740 4.349632 13.907348 0.000000 2.462457 4.063337 8.038607 9.238018 3.378399 2.665910 3.880784 5.213713 6.661154 7.860191 4.523287 5.509925 4.926616 6.419981 5.920650 6.908263 6.239874 7.645568 2.215810 2.709683 1.094659 2.144054 9.000325 9.789417 4.167632 4.880142 4.935826 6.529329 6.614961 7.369312 7.087334 8.589892 0.000000 4.063252 2.462278 9.237763 8.038348 2.665622 3.378381 5.213449 3.880549 7.859946 6.660903 6.419810 4.926365 5.509632 4.523025 7.645378 6.239645 6.907993 5.920408 2.709477 2.215758 2.144034 1.094665 9.789096 9.000105 6.529090 4.935706 4.879720 4.167510 8.589712 7.087123 7.368995 6.614742 3.119219 0.000000 6.550820 11.940327 2.133366 17.558957 6.930292 11.550149 5.169944 13.357550 2.774677 16.166726 5.121592 14.130887 4.225561 14.083899 4.093678 15.533488 2.877031 15.481009 7.249679 11.072826 8.667056 9.674189 1.107298 18.398849 6.130149 13.728726 4.754750 13.613832 4.521367 16.178789 2.385094 16.124959 8.994488 9.578131 0.000000 7.525150 13.183938 2.048485 18.805032 8.222782 12.600958 6.097796 14.592085 3.327153 17.405470 5.712262 15.285407 5.372112 15.391865 4.430144 16.697958 3.963588 16.785281 8.401567 12.228681 9.770592 10.872186 1.099643 19.583142 6.607855 14.809328 6.061382 14.973291 4.488605 17.286933 3.684299 17.471584 9.971765 10.870425 1.804761 0.000000 6.557742 11.948255 2.133634 17.566649 6.936841 11.558619 5.176139 13.365571 2.778159 16.174621 5.127371 14.139585 4.230734 14.091212 4.098156 15.542060 2.880753 15.488329 7.256798 11.080974 8.674718 9.681987 1.107309 18.406585 6.136239 13.737974 4.759478 13.620519 4.525069 16.187816 2.385974 16.131773 9.002232 9.585653 1.810285 1.804601 0.000000 13.184201 7.525117 18.805240 2.048488 12.600540 8.222845 14.592268 6.097789 17.405661 3.327157 15.392394 5.372128 15.285297 5.712282 16.785755 3.963628 16.697870 4.430106 12.228572 8.401519 10.872257 9.770515 19.583063 1.099641 14.973962 6.061314 14.808860 6.607806 17.472228 3.684352 17.286621 4.488511 10.870733 9.971529 19.423090 20.627092 19.430341 0.000000 11.940463 6.551114 17.559079 2.133358 11.550275 6.930015 13.357674 5.170230 16.166865 2.774850 14.083904 4.225797 14.131186 5.121906 15.481000 2.877208 15.533767 4.093879 11.072903 7.249671 9.674261 8.667207 18.399081 1.107293 13.613603 4.754820 13.729031 6.130443 16.124828 2.385137 16.179148 4.521503 9.578121 8.994800 18.318261 19.423308 18.236581 1.804761 0.000000 11.948797 6.557342 17.567288 2.133622 11.557817 6.937224 13.366055 5.175875 16.175177 2.777968 14.092501 4.230553 14.139356 5.127111 15.489551 2.880613 15.541923 4.097860 11.080807 7.256699 9.682107 8.674424 18.406581 1.107303 13.622300 4.759272 13.737022 6.135916 16.133452 2.386013 16.187190 4.524748 9.586324 9.001475 18.235983 19.430521 18.333563 1.804606 1.810290 0.000000 C18H16O6 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 0 0 0 312.1889999999998 AuxInfo=1/0/N:23,24,15,17,16,18,11,13,12,14,21,22,9,10,7,8,19,20,5,6,3,4,1,2/E:(1,2)(3,4,5,6)(7,8,9,10)(11,12)(13,14)(15,16)(17,18)(19,20)(21,22)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.1,20.1/rA:40OOOOO1O1C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;;;;s1;s2;s3;s4;s7;s8;s7;s8;s9s11;s10s12;s9s13;s10s14;s1s5;s2s6;s19;s20s21;s3;s4;s11;s12;s13;s14;s15;s16;s17;s18;s21;s22;s23;s23;s23;s24;s24;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 1.4734235 0.0481079 0.0466152 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= 15576 NPrTT= 80752 LenC2= 10316 LenP2D= 32424. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 272 RedAO= T EigKep= 6.24D-04 NBF= 272 NBsUse= 272 1.00D-06 EigRej= -1.00D+00 NBFU= 272 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= 238 239 239 239 239 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -1144.99164995931 -1145.09624768073 -0.104597721427 -1145.11875002671 -0.022502345973 -1144.80744340946 0.311306617248 -1145.36617439780 -0.558730988338 -1145.38549776695 -0.019323369151 -1145.38927951605 -0.003781749102 -1145.38943290732 -0.000153391272 -1145.38946695769 -0.000034050373 -1145.38955129973 -0.000084342033 -1145.38954907984 0.000002219884 -1145.38955190558 -0.000002825734 -1145.38955187204 0.000000033534 -1145.38955196423 -0.000000092185 -1145.38955196690 -0.000000002673 -1145.38955196717 -0.000000000265 -1145.38955196726 -0.000000000092 -1145.38955196729 -0.000000000037 -1145.38955197 18 1.140035779128e+03 -6.131126178462e+03 2.118366038500e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. Keep J ints in memory in canonical form, NReq=699680122. IVT= 244294 IEndB= 244294 NGot= 939524096 MDV= 250017047 LenX= 250017047 LenY= 249942622 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= 37128 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= 40. Will process 41 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=1111111111111111111111111111111111111111 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= 939523420 using IRadAn= 2. Generate precomputed XC quadrature information. Keep J ints in memory in canonical form, NReq=699447986. 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= 37128 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Solving linear equations simultaneously, MaxMat= 0. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.60D-14 1.00D-09 XBig12= 2.33D+03 4.19D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.60D-14 1.00D-09 XBig12= 3.60D+02 4.05D+00. 120 vectors produced by pass 2 Test12= 1.60D-14 1.00D-09 XBig12= 1.26D+00 1.19D-01. 120 vectors produced by pass 3 Test12= 1.60D-14 1.00D-09 XBig12= 1.19D-03 3.99D-03. 97 vectors produced by pass 4 Test12= 1.60D-14 1.00D-09 XBig12= 2.07D-07 7.00D-05. 18 vectors produced by pass 5 Test12= 1.60D-14 1.00D-09 XBig12= 1.77D-11 5.86D-07. 2 vectors produced by pass 6 Test12= 1.60D-14 1.00D-09 XBig12= 3.22D-15 7.01D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 597 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 308.03 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 627.041 -9.356 203.467 0.025 -0.061 93.579 977.802 -65.981 470.774 -0.001 -0.180 138.627 (Enter /mnt/data/applications/G09/g09/l716.exe) PT2907.500S Fri May 5 11:14:07 2017 -18.82857 -18.82856 -18.80093 -18.80093 -18.77150 -18.77149 -10.04450 -10.04449 -9.97550 -9.97549 -9.97397 -9.97396 -9.95730 -9.95729 -9.94216 -9.94168 -9.91934 -9.91933 -9.91780 -9.91779 -9.91700 -9.91700 -9.91518 -9.91518 -1.02329 -1.02276 -0.97663 -0.97663 -0.95080 -0.95058 -0.78942 -0.78860 -0.75254 -0.70909 -0.69792 -0.69385 -0.69324 -0.66157 -0.64661 -0.62274 -0.59623 -0.57576 -0.56347 -0.54520 -0.52208 -0.50777 -0.48695 -0.48456 -0.48200 -0.45420 -0.44729 -0.43611 -0.42162 -0.42012 -0.41842 -0.41780 -0.41489 -0.41280 -0.40804 -0.40787 -0.39234 -0.38982 -0.38753 -0.38493 -0.37123 -0.37058 -0.36056 -0.35416 -0.34983 -0.33688 -0.33410 -0.32118 -0.31647 -0.31604 -0.31399 -0.28957 -0.28945 -0.26824 -0.26810 -0.26565 -0.24167 -0.23878 -0.23876 -0.23716 -0.19756 -0.19458 -0.12937 -0.04988 -0.04863 -0.04538 -0.02841 -0.01362 0.03243 0.03691 0.03711 0.05245 0.06420 0.08603 0.08618 0.09769 0.09771 0.10013 0.10757 0.11755 0.12090 0.13850 0.14084 0.14115 0.14407 0.15185 0.15447 0.16266 0.16267 0.16303 0.17010 0.17025 0.17753 0.18032 0.18958 0.19101 0.20717 0.20779 0.22474 0.22482 0.23819 0.24245 0.24282 0.24828 0.25327 0.25403 0.27354 0.27742 0.27916 0.28882 0.28934 0.29176 0.29198 0.29339 0.29822 0.31000 0.32136 0.32250 0.32721 0.33090 0.34108 0.34343 0.34915 0.35496 0.35587 0.35879 0.35960 0.36053 0.36853 0.37467 0.37866 0.38528 0.39203 0.39477 0.40578 0.40626 0.41602 0.41855 0.41903 0.41995 0.42152 0.42575 0.42726 0.43355 0.43728 0.45955 0.47022 0.47256 0.47405 0.48169 0.49297 0.49938 0.51006 0.54843 0.55276 0.56420 0.58158 0.60826 0.60960 0.62303 0.62512 0.62706 0.64093 0.64758 0.65218 0.68931 0.69698 0.69771 0.73192 0.74007 0.74676 0.77180 0.77293 0.77359 0.77562 0.79127 0.79371 0.80981 0.83232 0.83944 0.84823 0.85768 0.86345 0.86532 0.90557 0.90894 0.92208 0.92243 0.95004 0.95639 0.96309 0.97522 0.99387 1.00458 1.02525 1.02599 1.03794 1.03907 1.03911 1.04153 1.07052 1.07557 1.09591 1.10955 1.15269 1.15681 1.17699 1.20222 1.21293 1.22949 1.28716 1.28777 1.30223 1.30375 1.37030 1.42747 1.45660 1.45682 1.66263 1.66890 1.70613 1.72256 1.80553 1.80914 22.25374 22.26901 22.30255 22.42686 22.50555 22.50567 22.51463 22.52060 22.55200 22.56313 22.56320 22.60939 22.61055 22.68887 22.69889 22.71124 22.76501 22.76556 41.49668 41.50685 41.52726 41.53567 41.55964 41.55989 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 38 39 40 O O O O O O C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H -0.291266 -0.291253 -0.262863 -0.262867 -0.235518 -0.235527 0.351498 0.351576 0.320941 0.320935 -0.378229 -0.309398 -0.309381 -0.378238 -0.320721 -0.335377 -0.335366 -0.320726 0.219662 0.219625 -0.269097 -0.269056 -0.537435 -0.537427 0.261140 0.303103 0.303108 0.261144 0.257203 0.244472 0.244462 0.257205 0.286922 0.286912 0.223767 0.247433 0.223714 0.247435 0.223770 0.223716 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 24 O O O O O O C C C C C C C C C C C C C C C C C C -0.291266 -0.291253 -0.262863 -0.262867 -0.235518 -0.235527 0.351498 0.351576 0.320941 0.320935 -0.117089 -0.006295 -0.006273 -0.117093 -0.063518 -0.090905 -0.090904 -0.063521 0.219662 0.219625 0.017825 0.017856 0.157480 0.157494 0.00000 -4.98694992e-04 3.24239261e-04 1.33815393e-03 6.27040746e+02 -9.35571945e+00 2.03466768e+02 2.53448230e-02 -6.13523453e-02 9.35788801e+01 -8.7014 -2.6806 -2.5505 0.0004 0.0011 0.0016 10.8562 17.7673 24.2868 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 10.8561 17.7673 24.2868 34.3473 41.5675 62.5541 85.4471 95.8661 96.8036 138.1306 143.1369 152.9805 154.5370 203.6130 213.7191 218.9251 245.9467 247.1807 249.3134 297.1203 303.2529 320.7052 369.3874 377.9206 382.1639 417.5251 417.8470 443.4102 464.2459 517.4586 518.3215 518.7099 547.7909 599.6435 617.6065 620.3662 655.9714 703.6604 704.2387 715.3449 715.5380 723.9537 743.8012 792.2184 808.3863 811.7645 811.8250 834.6756 835.0147 911.7402 920.3743 952.4314 952.5178 962.0358 963.5947 963.6793 986.3779 986.5505 998.0959 998.2689 1003.6141 1086.4286 1107.5855 1110.4307 1113.3176 1113.3191 1117.1272 1145.6638 1148.1659 1157.9268 1158.5000 1180.2371 1182.8775 1234.0305 1234.9190 1271.0703 1285.6960 1294.2593 1294.2908 1376.9611 1377.1742 1424.1489 1424.4329 1437.0496 1437.1768 1467.7934 1467.7945 1471.1870 1471.4625 1486.1512 1486.8940 1584.2445 1584.3258 1605.0352 1609.2854 1617.0488 1617.8159 1644.4569 2962.2543 2962.3795 3051.1419 3051.2013 3128.1680 3128.2009 3159.7338 3159.7618 3161.1286 3161.1954 3165.2392 3169.5585 3180.4865 3180.5087 3210.5175 3210.5224 7.0901 3.4604 6.2917 7.4667 5.5819 6.5592 5.9158 3.6659 4.4946 7.2355 5.2704 3.6231 5.2967 2.2911 1.6516 4.3291 1.6482 1.6687 4.7101 6.4773 9.8572 5.2998 6.0012 6.0482 6.8512 3.0802 3.1042 4.9698 4.1223 2.5125 2.4992 5.5974 5.4525 4.5151 7.4511 7.1589 7.8145 6.5072 10.6571 3.6816 3.7030 6.8499 7.7027 6.8850 6.7378 1.2619 1.2613 1.6419 1.6418 2.0768 8.7660 1.3352 1.3346 4.4803 1.3299 1.3301 8.7884 8.5857 2.6594 2.6243 1.0867 4.7978 1.4369 1.2963 1.2594 1.2593 1.9750 1.9747 1.7945 1.4857 1.5571 1.5044 1.4867 4.0342 4.1055 1.9539 1.5137 1.2798 1.2796 6.7257 6.6925 3.8941 3.9083 1.1815 1.1801 1.0495 1.0495 1.1126 1.1102 2.1871 2.1717 7.8843 7.8613 8.2041 8.8667 7.4661 7.4155 6.6936 1.0329 1.0330 1.1041 1.1041 1.0995 1.0995 1.0885 1.0885 1.0900 1.0900 1.0986 1.0868 1.0977 1.0977 1.0944 1.0944 0.0005 0.0006 0.0022 0.0052 0.0057 0.0151 0.0254 0.0198 0.0248 0.0813 0.0636 0.0500 0.0745 0.0560 0.0444 0.1222 0.0587 0.0601 0.1725 0.3369 0.5341 0.3212 0.4825 0.5090 0.5895 0.3164 0.3193 0.5757 0.5235 0.3964 0.3956 0.8873 0.9640 0.9565 1.6745 1.6233 1.9812 1.8983 3.1141 1.1100 1.1170 2.1152 2.5108 2.5459 2.5942 0.4899 0.4898 0.6740 0.6745 1.0172 4.3750 0.7136 0.7134 2.4431 0.7275 0.7278 5.0378 4.9234 1.5609 1.5408 0.6449 3.3366 1.0385 0.9418 0.9197 0.9197 1.4522 1.5271 1.3938 1.1737 1.2313 1.2346 1.2256 3.6196 3.6889 1.8599 1.4743 1.2631 1.2630 7.5133 7.4786 4.6534 4.6723 1.4376 1.4361 1.3322 1.3322 1.4188 1.4163 2.8461 2.8289 11.6589 11.6260 12.4523 13.5293 11.5025 11.4353 10.6649 5.3403 5.3409 6.0561 6.0564 6.3392 6.3393 6.4028 6.4029 6.4176 6.4180 6.4846 6.4329 6.5419 6.5420 6.6460 6.6460 0.6703 1.5055 0.4604 0.0000 0.0000 0.3072 0.0000 0.0002 13.2413 0.0001 1.5081 0.0037 10.4383 7.7624 0.0000 0.0000 6.0170 0.0006 0.3805 0.7765 0.0000 0.0000 65.5693 0.0000 0.0051 0.0001 0.4140 0.0000 8.3552 0.0004 39.2126 0.0037 43.6228 0.0000 2.4029 0.0000 6.8696 0.0025 13.0830 0.0001 0.0027 30.3520 0.0001 13.9402 0.0001 9.0173 0.5529 0.0706 195.2001 0.0001 157.7076 0.0137 5.5110 0.0000 2.6986 0.0048 116.7400 0.2387 0.0000 64.2097 61.2995 0.0024 249.9081 0.0002 0.1477 0.1938 469.2595 0.0031 38.5902 0.0028 55.8758 602.6128 0.0004 0.0326 251.6232 420.2347 0.0006 0.0913 2.4712 18.2428 0.0541 0.0021 1.4672 69.2934 0.0193 0.0201 28.4768 237.8345 0.0154 0.0032 299.4655 12.5716 1.0399 0.0192 316.3376 260.4908 0.5264 0.0000 168.2602 5.3783 40.4289 53.8895 44.3186 13.3155 14.2220 3.6486 11.9663 6.5396 0.0002 4.1924 9.1012 1.2337 10.8321 0.0358 8 8 8 8 8 8 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 0.00 0.00 0.12 0.00 0.00 0.12 0.00 0.00 -0.21 0.00 0.00 -0.21 0.00 0.00 0.19 0.00 0.00 0.19 0.00 0.00 0.05 0.00 0.00 0.05 0.00 0.00 -0.12 0.00 0.00 -0.12 0.00 0.00 -0.02 0.00 0.00 0.04 0.00 0.00 0.04 0.00 0.00 -0.02 0.00 0.00 -0.10 0.00 0.00 -0.04 0.00 0.00 -0.04 0.00 0.00 -0.10 0.00 0.00 0.17 0.00 0.00 0.17 0.00 0.00 0.18 0.00 0.00 0.18 0.00 0.00 -0.23 0.00 0.00 -0.23 0.00 0.00 -0.01 0.00 0.00 0.10 0.00 0.00 0.10 0.00 0.00 -0.01 0.00 0.00 -0.16 0.00 0.00 -0.05 0.00 0.00 -0.05 0.00 0.00 -0.16 0.00 0.00 0.18 0.00 0.00 0.18 0.06 -0.02 -0.20 0.00 0.00 -0.31 -0.06 0.02 -0.20 0.00 0.00 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