Gaussian 09 GINC-KIMIK2031 CBGUSER 000296502 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 (6D, 10F) SDD RPBEPBE SDD FOpt #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInput nosymm 276.2047999999998 0 1 AuxInfo=1/0/N:22,21,19,20,13,16,10,9,18,15,12,17,7,6,14,5,8,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:38OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s3s5;s6;s7s9;s1s7;s7;s5;s2s12;s11;s8;s4s6;s14s15;s13;s16s19;s1;s2;s9;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-27415.inp" -scrdir="/scratch/" chk=000296502.chk nprocshared=4 mem=7GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000296502 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 16 16 14 14 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 14.0030740 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 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 2 2 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 (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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 18 19 19 20 21 21 21 22 22 22 11 21 14 22 4 8 17 6 8 13 9 17 10 11 12 16 10 23 24 15 14 25 19 26 18 18 27 20 28 29 30 20 31 32 33 34 35 36 37 38 1.3956 1.4508 1.3781 1.4479 1.2644 1.4091 1.4001 1.4399 1.4227 1.4279 1.4674 1.3841 1.4679 1.4178 1.3953 1.4287 1.3411 1.0942 1.0993 1.3964 1.4113 1.0891 1.3739 1.0899 1.4002 1.398 1.0898 1.3726 1.0921 1.0933 1.0851 1.4262 1.0904 1.0901 1.0929 1.0934 1.0965 1.0983 1.0935 1.0938 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 11 14 4 3 6 6 8 5 5 9 10 10 11 3 3 5 6 6 10 7 7 9 1 1 7 7 7 14 5 5 19 2 2 12 11 11 18 8 8 20 4 4 6 14 14 15 13 13 20 16 16 19 1 1 1 33 33 34 2 2 2 36 36 37 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 8 17 8 13 13 9 17 17 11 12 12 5 16 16 10 23 23 9 24 24 7 15 15 14 25 25 19 26 26 12 18 18 18 27 27 20 28 28 6 29 29 15 30 30 20 31 31 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 113.7247 117.8358 121.2316 121.7115 117.0994 124.4003 118.4985 120.7454 117.6719 121.5761 119.4127 122.4743 118.0979 120.5238 118.9804 120.4956 123.0269 114.9939 121.9792 124.1496 114.0239 121.814 119.4951 118.1509 122.1551 119.4205 121.5722 118.9998 120.1811 118.979 120.8394 112.2088 125.5932 122.1977 119.6646 119.5454 120.7836 119.389 118.4184 122.1926 121.7613 115.1144 123.1225 118.4612 121.6885 119.8497 120.9125 120.5962 118.4913 120.5212 120.7652 118.7136 110.1087 110.3108 102.1298 111.4679 111.2015 111.2548 101.6702 110.3713 110.3993 110.9785 110.9095 112.0542 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 21 21 11 11 11 22 22 14 14 14 8 4 4 3 3 8 8 13 13 6 6 13 13 6 6 8 8 5 5 17 17 5 5 9 9 11 11 12 12 10 10 12 12 10 10 11 11 3 3 5 5 6 6 23 23 1 1 7 7 7 7 25 25 5 5 26 26 2 2 12 12 11 11 27 27 8 8 28 28 13 13 31 31 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 19 11 11 21 21 21 14 14 22 22 22 4 8 8 17 17 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 10 10 10 10 15 15 15 15 14 14 14 14 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 20 7 15 33 34 35 12 18 36 37 38 17 5 16 6 29 9 17 9 17 3 16 3 16 19 26 19 26 10 23 10 23 4 29 4 29 9 24 9 24 1 15 1 15 14 25 14 25 20 28 20 28 7 24 7 24 18 27 18 27 2 18 2 18 20 31 20 31 15 30 15 30 14 30 14 30 19 32 19 32 16 32 16 32 89.6585 -95.3543 62.1871 -61.2545 -179.6091 178.2212 -1.9688 -179.117 63.0653 -61.3665 0.1144 0.0566 179.9111 -0.1226 179.3924 -178.8835 0.1989 1.6035 -179.3141 -0.2121 179.9356 179.3306 -0.5217 179.9627 0.2105 0.4561 -179.2962 -134.4519 45.4833 46.502 -133.5628 -0.0427 -179.5184 179.0316 -0.444 -151.5832 27.1455 29.8585 -151.4128 -4.5103 -179.2891 174.1109 -0.6679 179.0237 0.0379 0.4473 -178.5384 -179.6071 0.3602 0.2474 -179.7852 179.9765 1.343 0.0457 -178.5878 -174.265 4.8185 0.581 179.6644 179.6535 -0.1639 -1.3345 178.8481 -0.1188 179.9312 179.6288 -0.3213 -179.7257 0.5638 0.0664 -179.6441 -0.2675 179.4485 -179.3394 0.3767 0.101 -179.958 -179.8651 0.0759 -0.1674 179.8904 179.7837 -0.1585 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 197 228 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11298 LenP2D= 35737. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.39D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Using GEDIIS/GDIIS optimizer. local minimum Step number 43 out of a maximum of 197 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00165 0.00213 0.00415 0.01069 0.01431 0.01604 0.01668 0.01724 0.01769 0.01837 0.01857 0.01949 0.01958 0.01970 0.01981 0.02013 0.02048 0.02079 0.02086 0.02096 0.02113 0.02136 0.02145 0.02226 0.02259 0.02331 0.02373 0.02439 0.02664 0.02765 0.03383 0.09841 0.09928 0.10536 0.10640 0.12693 0.15007 0.15353 0.15826 0.15886 0.15939 0.15976 0.15994 0.16003 0.16019 0.16025 0.16041 0.16222 0.16556 0.16739 0.17099 0.19927 0.21065 0.21562 0.21982 0.22360 0.22653 0.23221 0.23385 0.24004 0.24379 0.24883 0.25002 0.25299 0.25525 0.27644 0.29560 0.31090 0.31989 0.33842 0.33891 0.34086 0.34281 0.34377 0.34402 0.34473 0.34532 0.34576 0.34657 0.34766 0.34810 0.34871 0.34938 0.35183 0.35729 0.36169 0.37754 0.38103 0.39182 0.39276 0.39529 0.39779 0.40880 0.41355 0.41996 0.42622 0.43334 0.43751 0.44951 0.47054 0.47298 0.47630 0.48481 0.49485 0.50542 0.53591 0.55069 0.60951 RFO step: Lambda=-3.05308152D-08. 1 2 3 0.00165747 0.00000111 0.00000000 0.00000047 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 R34 R35 R36 R37 R38 R39 R40 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 D79 D80 D81 D82 D83 2.65489 2.76589 2.65778 2.76584 2.55974 2.64787 2.61462 2.73708 2.73638 2.70888 2.76964 2.67379 2.77139 2.71916 2.67755 2.70669 2.59600 2.07253 2.07043 2.66520 2.66657 2.06711 2.64021 2.06791 2.67591 2.67156 2.06642 2.63455 2.06814 2.06650 2.06680 2.70727 2.07044 2.06953 2.09270 2.09259 2.07814 2.07837 2.09363 2.09362 2.05876 2.04838 2.06821 2.09012 2.03749 2.18314 2.06251 2.13016 2.01653 2.13625 2.07456 2.15351 2.05511 2.16005 2.02511 2.09798 2.18315 2.02876 2.07126 2.20745 1.99328 2.08229 2.01905 2.15985 2.10428 2.12341 2.10830 2.05147 2.10520 2.09789 2.08006 2.01218 2.17755 2.09346 2.10481 2.10582 2.07256 2.09742 2.04762 2.13814 2.19353 1.97245 2.11708 2.08529 2.11738 2.08052 2.10925 2.08950 2.08443 2.09392 2.10077 2.08849 1.94230 1.94221 1.83406 1.91513 1.91440 1.91414 1.83518 1.94462 1.94440 1.91277 1.91291 1.91244 -3.13398 0.00643 1.06333 -1.07854 3.13417 3.13853 -0.00166 -3.13899 1.07344 -1.06819 -0.00419 0.02278 -3.12887 -0.02196 3.10279 -3.12648 -0.00839 0.02514 -3.13995 -0.01582 3.13623 3.11646 -0.01468 -3.13734 0.01409 0.01441 -3.11734 -2.89715 0.23989 0.26956 -2.87659 0.02773 -3.09571 -3.13745 0.02229 -3.10358 0.01835 0.04028 -3.12098 -0.00262 3.14012 3.13683 -0.00361 -3.13988 0.00760 0.00395 -3.13175 -3.12680 0.01154 0.00512 -3.13973 -3.11933 0.04283 0.02692 -3.09410 -3.13967 0.00236 0.00069 -3.14047 3.14158 -0.00134 -0.00571 3.13455 -0.00462 3.14116 3.12723 -0.01017 3.13841 -0.00173 -0.00172 3.14133 0.00203 -3.14099 -3.13999 0.00017 0.00502 3.14125 -3.13315 0.00308 -0.00538 3.14154 3.13203 -0.00423 -0.00007 -0.00001 0.00001 0.00000 -0.00004 0.00002 0.00002 0.00001 -0.00002 -0.00001 0.00002 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00002 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00002 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00002 0.00001 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00002 0.00000 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-0.00003 0.00002 -0.00001 0.00003 0.00000 0.00001 0.00001 -0.00004 0.00001 0.00000 -0.00048 -0.00023 -0.00023 -0.00025 -0.00029 -0.00018 -0.00032 -0.00002 0.00002 0.00000 -0.00001 0.00034 0.00034 -0.00034 -0.00030 0.00001 -0.00002 0.00016 0.00013 -0.00031 -0.00032 -0.00046 -0.00046 0.00014 0.00019 0.00030 0.00035 0.00139 0.00134 0.00143 0.00138 0.00035 0.00030 0.00032 0.00027 0.00021 0.00015 0.00021 0.00015 0.00015 -0.00009 0.00015 -0.00009 -0.00003 -0.00008 -0.00003 -0.00008 0.00031 0.00013 0.00032 0.00013 0.00024 0.00030 0.00029 0.00035 -0.00010 0.00007 0.00016 0.00033 -0.00004 0.00009 0.00001 0.00014 0.00001 0.00006 -0.00004 0.00002 0.00012 0.00011 -0.00003 -0.00003 -0.00010 -0.00009 -0.00027 -0.00026 0.00000 -0.00004 0.00019 0.00015 -0.00016 -0.00013 -0.00022 -0.00019 2.65471 2.76587 2.65780 2.76583 2.55962 2.64798 2.61475 2.73710 2.73632 2.70886 2.76971 2.67373 2.77141 2.71920 2.67751 2.70664 2.59602 2.07253 2.07043 2.66524 2.66658 2.06711 2.64023 2.06792 2.67590 2.67157 2.06642 2.63458 2.06814 2.06649 2.06679 2.70725 2.07044 2.06953 2.09272 2.09256 2.07814 2.07837 2.09364 2.09362 2.05894 2.04838 2.06823 2.09013 2.03751 2.18311 2.06252 2.13013 2.01655 2.13626 2.07461 2.15342 2.05515 2.16001 2.02512 2.09801 2.18314 2.02876 2.07128 2.20744 1.99336 2.08222 2.01915 2.15984 2.10419 2.12343 2.10823 2.05151 2.10517 2.09788 2.08008 2.01217 2.17759 2.09343 2.10487 2.10578 2.07254 2.09738 2.04765 2.13815 2.19349 1.97240 2.11717 2.08529 2.11739 2.08050 2.10925 2.08950 2.08443 2.09392 2.10076 2.08849 1.94226 1.94224 1.83404 1.91515 1.91439 1.91417 1.83519 1.94463 1.94441 1.91274 1.91292 1.91243 -3.13446 0.00620 1.06310 -1.07880 3.13388 3.13835 -0.00198 -3.13901 1.07345 -1.06819 -0.00421 0.02311 -3.12853 -0.02230 3.10249 -3.12647 -0.00841 0.02531 -3.13982 -0.01613 3.13591 3.11600 -0.01514 -3.13720 0.01428 0.01472 -3.11699 -2.89575 0.24123 0.27099 -2.87522 0.02808 -3.09541 -3.13713 0.02256 -3.10337 0.01850 0.04049 -3.12083 -0.00247 3.14002 3.13698 -0.00371 -3.13991 0.00751 0.00392 -3.13184 -3.12649 0.01167 0.00543 -3.13959 -3.11909 0.04313 0.02722 -3.09375 -3.13977 0.00243 0.00085 -3.14013 3.14155 -0.00124 -0.00570 3.13469 -0.00462 3.14122 3.12719 -0.01015 3.13853 -0.00162 -0.00175 3.14129 0.00193 -3.14109 -3.14026 -0.00009 0.00502 3.14121 -3.13296 0.00323 -0.00555 3.14141 3.13181 -0.00442 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000066 0.000009 0.008383 0.001657 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -4.703870e-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 1 1 2 2 3 3 4 5 5 5 6 6 7 7 7 8 9 9 10 11 12 12 13 13 14 15 15 16 16 17 18 19 19 20 21 21 21 22 22 22 11 21 14 22 4 8 17 6 8 13 9 17 10 11 12 16 10 23 24 15 14 25 19 26 18 18 27 20 28 29 30 20 31 32 33 34 35 36 37 38 1.4049 1.4636 1.4064 1.4636 1.3546 1.4012 1.3836 1.4484 1.448 1.4335 1.4656 1.4149 1.4666 1.4389 1.4169 1.4323 1.3737 1.0967 1.0956 1.4104 1.4111 1.0939 1.3971 1.0943 1.416 1.4137 1.0935 1.3941 1.0944 1.0935 1.0937 1.4326 1.0956 1.0951 1.1074 1.1074 1.0997 1.0998 1.1079 1.1079 -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 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 11 14 4 3 6 6 8 5 5 9 10 10 11 3 3 5 6 6 10 7 7 9 1 1 7 7 7 14 5 5 19 2 2 12 11 11 18 8 8 20 4 4 6 14 14 15 13 13 20 16 16 19 1 1 1 33 33 34 2 2 2 36 36 37 1 2 3 4 5 5 5 6 6 6 7 7 7 8 8 8 9 9 9 10 10 10 11 11 11 12 12 12 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 18 18 18 19 19 19 20 20 20 21 21 21 21 21 21 22 22 22 22 22 22 21 22 8 17 8 13 13 9 17 17 11 12 12 5 16 16 10 23 23 9 24 24 7 15 15 14 25 25 19 26 26 12 18 18 18 27 27 20 28 28 6 29 29 15 30 30 20 31 31 19 32 32 33 34 35 34 35 35 36 37 38 37 38 38 117.9583 117.3637 118.4995 119.7553 116.7397 125.0847 118.1733 122.0489 115.5385 122.3983 118.8638 123.3868 117.7492 123.762 116.0304 120.2052 125.0854 116.2394 118.6747 126.4777 114.2064 119.3065 115.6832 123.7503 120.5665 121.6622 120.7966 117.5404 120.6189 120.2001 119.1787 115.2893 124.7643 119.9464 120.5969 120.6544 118.7487 120.1731 117.3201 122.5065 125.6803 113.0129 121.2998 119.4783 121.3167 119.2049 120.8509 119.7197 119.429 119.9726 120.365 119.6617 111.2858 111.2804 105.0842 109.729 109.6872 109.6724 105.1481 111.4186 111.406 109.5938 109.6014 109.5746 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 21 21 11 11 11 22 22 14 14 14 8 4 4 3 3 8 8 13 13 6 6 13 13 6 6 8 8 5 5 17 17 5 5 9 9 11 11 12 12 10 10 12 12 10 10 11 11 3 3 5 5 6 6 23 23 1 1 7 7 7 7 25 25 5 5 26 26 2 2 12 12 11 11 27 27 8 8 28 28 13 13 31 1 1 1 1 1 2 2 2 2 2 3 3 3 4 4 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 11 11 11 11 12 12 12 12 13 13 13 13 14 14 14 14 15 15 15 15 16 16 16 16 19 19 19 11 11 21 21 21 14 14 22 22 22 4 8 8 17 17 6 6 6 6 8 8 8 8 13 13 13 13 9 9 9 9 17 17 17 17 10 10 10 10 11 11 11 11 12 12 12 12 16 16 16 16 10 10 10 10 15 15 15 15 14 14 14 14 19 19 19 19 18 18 18 18 18 18 18 18 20 20 20 20 20 20 20 7 15 33 34 35 12 18 36 37 38 17 5 16 6 29 9 17 9 17 3 16 3 16 19 26 19 26 10 23 10 23 4 29 4 29 9 24 9 24 1 15 1 15 14 25 14 25 20 28 20 28 7 24 7 24 18 27 18 27 2 18 2 18 20 31 20 31 15 30 15 30 14 30 14 30 19 32 19 32 16 32 16 -179.5639 0.3682 60.9245 -61.796 179.5745 179.8247 -0.0951 -179.8508 61.5034 -61.2027 -0.2403 1.3051 -179.2711 -1.2582 177.7765 -179.1342 -0.4807 1.4405 -179.9059 -0.9064 179.6927 178.5601 -0.8408 -179.7565 0.8071 0.8258 -178.6106 -165.9942 13.7445 15.4446 -164.8166 1.5889 -177.3713 -179.7627 1.2771 -177.8219 1.0514 2.308 -178.8188 -0.1501 179.9154 179.7273 -0.2071 -179.902 0.4352 0.2265 -179.4363 -179.1526 0.6612 0.2931 -179.8931 -178.7244 2.454 1.5427 -177.2789 -179.8896 0.1354 0.0393 -179.9356 179.9994 -0.0767 -0.3272 179.5967 -0.2648 179.9752 179.1773 -0.5828 179.8176 -0.099 -0.0986 179.9847 0.1161 -179.9655 -179.9085 0.01 0.2876 179.9801 -179.5162 0.1763 -0.3084 179.9969 179.4523 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 276.2047999999998 AuxInfo=1/0/N:22,21,19,20,13,16,10,9,18,15,12,17,7,6,14,5,8,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:38OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s3s5;s6;s7s9;s1s7;s7;s5;s2s12;s11;s8;s4s6;s14s15;s13;s16s19;s1;s2;s9;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.519648 0.000000 7.286323 9.346832 0.000000 6.556661 8.734658 1.264411 0.000000 6.041112 7.477629 2.458870 2.791036 0.000000 5.023364 6.610106 2.795115 2.432286 1.439891 0.000000 2.430271 3.613559 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0 276.2047999999998 AuxInfo=1/0/N:22,21,19,20,13,16,10,9,18,15,12,17,7,6,14,5,8,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:38OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s3s5;s6;s7s9;s1s7;s7;s5;s2s12;s11;s8;s4s6;s14s15;s13;s16s19;s1;s2;s9;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.632104 0.000000 7.281807 9.571408 0.000000 6.157503 9.065968 1.354555 0.000000 6.418441 7.390509 2.513026 2.852415 0.000000 5.023041 6.709185 2.881359 2.489977 1.448399 0.000000 2.407596 3.705717 6.679170 5.869098 5.078369 3.897824 0.000000 7.383721 8.827115 1.401193 2.368422 1.448028 2.466165 6.341157 0.000000 4.121818 5.272617 4.345852 3.823520 2.549286 1.465633 2.536425 3.835225 0.000000 2.755812 4.917400 5.229011 4.408671 3.820005 2.519890 1.466559 4.979742 1.373742 0.000000 1.404909 4.231478 7.621417 6.645580 6.308029 5.016561 1.438919 7.470901 3.802348 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2.459062 3.816617 6.769163 2.829775 4.446587 5.798096 8.133706 6.685930 1.397141 7.935916 9.186192 2.447792 4.874160 9.108827 0.000000 9.247272 9.410679 3.691030 4.814973 2.861914 4.307487 7.753300 2.449994 5.285635 6.613928 9.056561 7.847588 2.461150 9.157250 10.209889 1.394145 5.024456 10.264155 1.432624 0.000000 1.463646 6.523701 8.501056 7.304208 7.827543 6.420321 3.751745 8.721560 5.581235 4.218417 2.458480 4.902607 8.568092 5.128523 2.877192 10.112669 6.196025 4.290830 9.947335 10.657213 0.000000 6.525450 1.463622 11.020072 10.477856 8.852587 8.150567 4.919167 10.289589 6.703010 6.240159 5.134251 3.718499 8.432023 2.452057 4.302593 11.186498 9.117575 2.889828 9.496618 10.836746 7.178115 0.000000 4.814076 4.662375 4.955446 4.662560 2.742664 2.184547 2.780509 4.168597 1.096734 2.129757 4.197526 2.760373 2.698524 4.126628 5.194885 5.164371 3.464107 5.176343 4.049916 5.119052 6.271687 6.123881 0.000000 2.280220 5.832960 5.065352 4.037444 4.181113 2.763639 2.160748 5.106927 2.135649 1.095622 2.623483 3.468123 5.029082 4.630064 4.031589 6.487650 2.739537 4.858205 6.392949 7.028384 3.656887 7.079191 3.100110 0.000000 4.591907 2.535705 7.044248 6.603351 4.868513 4.197886 2.188884 6.298404 2.797396 2.798532 3.450167 1.093869 4.601687 2.148281 3.909382 7.249629 5.291406 3.422030 5.820960 7.051593 5.885688 3.996114 2.130472 3.866985 0.000000 6.733205 5.979046 4.696945 4.977389 2.197830 2.826650 4.768259 3.471849 2.753094 4.028510 6.171117 4.553895 1.094292 5.784498 7.124647 3.939535 4.211783 6.970241 2.154123 3.446642 8.187158 7.402289 2.062167 4.837504 3.681925 0.000000 2.757823 4.656605 9.771397 8.743184 8.476547 7.197681 3.469722 9.650728 5.956995 4.681310 2.181173 3.909540 8.838206 3.428331 1.093501 10.943530 7.441589 2.163667 10.207184 11.191140 2.553640 4.947820 6.232555 4.720723 5.002579 8.171032 0.000000 9.509594 10.787998 2.565625 3.917969 3.469479 4.630990 8.492680 2.165215 5.973828 7.142580 9.631561 8.911234 3.939329 10.301584 10.928329 1.094412 4.713322 11.238824 3.458601 2.186609 10.814685 12.247779 6.186308 7.239990 8.291289 5.033415 11.809906 0.000000 4.148973 7.618705 3.305837 2.072002 3.437960 2.192140 4.141745 3.798585 2.784960 2.772986 4.713946 5.261627 4.723527 6.547094 6.112206 5.226955 1.093547 6.912649 5.896136 6.111746 5.297756 8.950839 3.842460 2.153636 5.351600 4.996771 6.750291 5.756028 0.000000 4.646853 2.795212 10.624370 9.811943 8.839665 7.798605 3.955371 10.191523 6.363265 5.420985 3.436091 3.447188 8.816269 2.193465 2.168805 11.321379 8.433112 1.093703 10.082079 11.274499 4.925425 2.591172 6.203071 5.926545 4.331158 7.931798 2.473330 12.306071 7.985922 0.000000 9.147365 8.071322 5.323544 6.143409 3.450489 4.712614 7.241369 3.925346 5.110845 6.437734 8.638618 6.956861 2.161056 8.098831 9.579690 3.433545 5.870673 9.350413 1.095629 2.189810 10.596299 9.414684 4.518510 7.141601 6.006946 2.473834 10.628991 4.362203 6.856393 10.262489 0.000000 10.333098 10.277552 4.567264 5.777934 3.956911 5.402616 8.802555 3.447118 6.358271 7.693239 10.120619 8.831324 3.445137 10.108851 11.250412 2.164857 6.087122 11.254572 2.191946 1.095149 11.743344 11.679627 6.131721 8.120293 7.990843 4.337731 12.242448 2.535979 7.178052 12.245899 2.512925 0.000000 2.131999 6.520931 9.136290 7.920227 8.429972 7.006515 4.118161 9.352036 6.103270 4.744616 2.780708 5.123225 9.146179 5.171453 2.863063 10.751631 6.794109 4.206948 10.539966 11.281497 1.107409 7.046920 6.725447 4.284592 6.139003 8.725601 2.351975 11.464886 5.863520 4.708553 11.168678 12.372613 0.000000 2.131888 6.535394 9.157493 8.016459 8.358546 7.007377 4.126339 9.303212 6.097306 4.750078 2.786739 5.135321 8.998220 5.183995 2.870157 10.656922 6.895050 4.216939 10.360163 11.128887 1.107351 7.061917 6.705631 4.294016 6.154066 8.550615 2.354346 11.388417 6.074063 4.717752 10.947714 12.198520 1.811216 0.000000 2.046791 7.514452 8.272252 7.015266 7.925606 6.510571 4.453809 8.661387 5.897008 4.598535 3.332183 5.727756 8.813092 6.109705 3.948710 10.070314 6.056250 5.358516 10.165723 10.742477 1.099705 8.237181 6.720772 3.811169 6.638525 8.560347 3.647692 10.680913 5.084857 6.022471 10.897951 11.827282 1.804505 1.804293 0.000000 7.516215 2.047706 11.490411 11.054625 9.215565 8.659915 5.738371 10.657048 7.252366 6.963780 6.113995 4.427624 8.641443 3.329731 5.369341 11.445036 9.723351 3.962687 9.591740 10.972065 8.237269 1.099825 6.542007 7.876966 4.463075 7.579568 6.044496 12.522975 9.652954 3.684831 9.390218 11.745108 8.118034 8.134501 9.284108 0.000000 6.536135 2.133998 11.413682 10.841237 9.273406 8.537929 5.155592 10.708888 7.083781 6.520769 5.190836 4.090378 8.875361 2.778155 4.230830 11.625304 9.474782 2.878466 9.952127 11.290671 7.061881 1.107901 6.574866 7.288431 4.498917 7.845415 4.743424 12.683945 9.275177 2.386345 9.874925 12.139896 7.000546 6.776651 8.134494 1.803970 0.000000 6.529093 2.133838 11.395175 10.766852 9.341233 8.538402 5.151654 10.752883 7.092075 6.517082 5.185307 4.087047 9.032690 2.775823 4.225583 11.715297 9.399091 2.875399 10.147566 11.447260 7.051539 1.107896 6.602685 7.279311 4.493611 8.045523 4.737805 12.754523 9.134154 2.385103 10.130370 12.321751 6.751741 7.004181 8.122567 1.804050 1.810344 0.000000 0.4654745 0.1256363 0.0998920 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 246 246 246 246 MxSgAt= 38 MxSgA2= 38. 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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 38 38 38 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= 13530 NPrTT= 69888 LenC2= 11071 LenP2D= 34861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.31D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 245 245 245 245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -953.867746949719 -953.947968155535 -0.080221205817 -954.041352935907 -0.093384780372 -953.684163198033 0.357189737874 -954.084950741490 -0.400787543457 -954.115536198941 -0.030585457451 -954.117647753223 -0.002111554282 -954.117916551824 -0.000268798601 -954.117957331940 -0.000040780117 -954.117966432227 -0.000009100287 -954.118138885499 -0.000172453272 -954.118139074526 -0.000000189027 -954.118139129596 -0.000000055070 -954.118139280991 -0.000000151395 -954.118139288396 -0.000000007405 -954.118139288562 -0.000000000166 -954.118139288629 -0.000000000067 -954.118139288638 -0.000000000009 -954.118139289 18 9.505228792420e+02 -5.423033996225e+03 1.917987548833e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. Integral accuracy reduced to 1.0D-05 until final iterations. 2.00444674e+00 1.24307916e+00 1.97157325e+00 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 8 8 7 7 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 -0.000158417 -0.003854220 -0.010676827 0.000460630 -0.008448356 0.007526992 -0.066217808 0.023897906 0.040418224 0.051297564 -0.028040579 -0.052224373 0.001632681 0.000160888 0.005934461 0.009092457 0.002953170 0.007553831 -0.006106785 0.001235868 -0.003687279 -0.001434177 -0.001607556 -0.002056160 -0.020309892 -0.007997796 0.010626540 0.021509678 0.005901593 -0.015408581 0.006097482 -0.003316577 -0.005488726 0.005119475 0.002572086 0.002463208 0.015963771 -0.005583436 -0.008909249 -0.014513360 -0.007061634 0.004196670 0.000323959 0.002585911 -0.001887792 -0.004215671 -0.010110774 -0.019659813 -0.005824747 -0.000963979 -0.005751973 0.007293214 0.001348347 0.002082339 -0.010756671 0.006430711 0.011609620 0.000337393 0.008277402 0.015985271 -0.003163451 0.001008457 -0.014162853 -0.006869595 -0.010018639 0.007317170 0.004501025 0.002552718 0.002982347 -0.003912155 0.001768386 0.002198769 -0.000047982 -0.002929526 0.001368127 0.002854108 0.001631462 0.001837247 0.000748656 0.001761205 -0.002690373 -0.001009659 -0.000811672 -0.001801573 -0.001083023 -0.000657696 0.001144419 0.005766275 -0.000079554 0.001596051 0.001652733 0.001522398 0.002937016 -0.003213804 0.000912427 0.001419967 0.003497158 0.007684680 0.005083889 -0.007113999 0.002284723 0.006330124 -0.004441268 0.008466390 0.001658095 0.008178585 0.000534474 0.001758665 0.006138117 0.006543669 0.002995140 0.007927502 -0.000552877 -0.004618608 0.066217808 0.012458229 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -954.142286953672 -954.142309628265 -0.000022674593 -954.142309651329 -0.000000023064 -954.142309714684 -0.000000063355 -954.142309766480 -0.000000051796 -954.142309768949 -0.000000002469 -954.142309769359 -0.000000000410 -954.142309769352 0.000000000008 -954.142309769384 -0.000000000033 -954.142309769 9 9.494735009550e+02 -5.357226336796e+03 1.885773857046e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. Keep J ints in memory in canonical form, NReq=516428555. IVT= 212162 IEndB= 212162 NGot= 939524096 MDV= 431192554 LenX= 431192554 LenY= 431128609 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= 31878 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Symmetry not used in FoFCou. (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 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 -18.803834 -18.798236 -14.024628 -14.022619 -9.974324 -9.971424 -9.961206 -9.957939 -9.943848 -9.940885 -9.936169 -9.932384 -9.930950 -9.922583 -9.922449 -9.921224 -9.920875 -9.919660 -9.919612 -9.919023 -9.914994 -9.914727 -0.979767 -0.973846 -0.924879 -0.794752 -0.791623 -0.765502 -0.729096 -0.717300 -0.700857 -0.685925 -0.675180 -0.655061 -0.627544 -0.613284 -0.589306 -0.580151 -0.554969 -0.534836 -0.514643 -0.497296 -0.486341 -0.475927 -0.466853 -0.463762 -0.436858 -0.423942 -0.422542 -0.418937 -0.410767 -0.407192 -0.399997 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0.510983 0.519659 0.528892 0.535526 0.547675 0.550252 0.568893 0.575732 0.581553 0.596615 0.604702 0.614665 0.625631 0.633104 0.643954 0.672289 0.675521 0.686215 0.699077 0.715805 0.727801 0.750967 0.760851 0.771298 0.779366 0.796383 0.809094 0.821288 0.834736 0.858942 0.885752 0.904895 0.916364 0.924916 0.943371 0.961666 0.965142 0.967589 0.974823 0.999805 1.003475 1.012937 1.025071 1.045246 1.048632 1.053142 1.075384 1.082183 1.104865 1.119351 1.134486 1.156500 1.160378 1.192374 1.200754 1.216817 1.236640 1.262447 1.266121 1.301354 1.327623 1.386599 1.406685 1.449852 1.468669 1.491046 1.535982 1.743326 1.817940 22.242565 22.382144 22.486966 22.498270 22.508672 22.520092 22.557873 22.563898 22.599954 22.618774 22.641095 22.674779 22.695998 22.703424 22.741615 22.756441 22.778647 22.795340 31.463159 31.565770 41.536094 41.566967 29.116451 29.116566 22.047097 22.046457 15.955583 15.956195 15.958321 15.958345 15.952426 15.953809 15.952910 15.952967 15.953914 15.955427 15.954492 15.954036 15.954331 15.952613 15.955761 15.954297 15.954145 15.953023 2.533315 2.536024 1.965836 1.572366 1.579583 1.650830 1.707449 1.716450 1.712717 1.637956 1.684373 1.666239 1.713037 1.676349 1.602170 1.535045 1.467723 1.678548 1.492361 1.295994 1.480661 1.549734 1.597450 1.371117 1.364241 1.160909 1.281070 1.159598 1.353233 1.299543 1.364657 1.400250 1.406162 1.094480 1.262465 1.566757 1.416740 1.025797 1.457371 1.436836 1.503478 1.153101 1.436051 1.397391 1.278761 2.155419 2.060122 1.273003 1.783944 1.396933 1.666502 1.230753 1.465384 1.788703 2.164600 1.551125 1.494331 1.515257 1.593497 1.749438 1.730324 1.920460 1.884652 1.665904 1.308066 1.257321 1.224201 1.328231 1.271893 1.751922 1.598438 1.877212 1.219008 1.489774 1.265491 1.517878 1.401298 1.188572 1.362858 1.793509 1.236340 1.958550 1.558809 1.691175 1.673559 1.870468 1.284316 1.462847 1.203424 1.109095 1.116983 1.695660 1.356637 1.373748 1.420405 1.385253 1.722151 1.566519 1.320157 1.568653 1.837030 1.705826 1.375282 1.876569 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57.401561 57.404188 57.408047 57.404373 57.403419 57.400276 57.402017 57.400388 57.394053 57.393540 57.382349 57.383682 80.091724 80.041583 105.843620 105.839457 9.494735009550D+02 PT15470S 2018-04-22T14:46:19.000+02:00 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 O O N N 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 -0.288887 -0.261236 -0.059613 -0.027051 0.256322 0.308084 0.365363 -0.072794 -0.329060 -0.331426 0.146777 -0.541534 -0.375141 0.322182 -0.362511 -0.313493 -0.498063 -0.357812 -0.244922 -0.211219 -0.525879 -0.539559 0.246226 0.282907 0.270555 0.251290 0.251209 0.264939 0.271868 0.250568 0.235716 0.238549 0.219859 0.230064 0.235781 0.245568 0.221722 0.224651 0.00000 -9.97142 -9.96121 -9.95794 -9.94385 -9.94088 -9.93617 -9.93238 -9.93095 -9.92258 -9.92245 -9.92122 -9.92088 -9.91966 -9.91961 -9.91902 -9.91499 -9.91473 -0.97977 -0.97385 -0.92488 -0.79475 -0.79162 -0.76550 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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 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0.81409 0.75592 0.54162 0.91257 0.75247 0.93348 -0.02937 0.23572 0.15798 1.17442 0.81414 0.75618 0.53375 0.92304 0.75889 0.92191 0.05497 0.23331 0.05153 1.17435 0.81431 0.74853 0.68759 0.88168 0.91289 0.83966 0.16634 0.16461 0.14299 1.17435 0.81432 0.74819 0.68707 0.70909 0.96585 0.96020 0.06406 0.19872 0.21423 0.51924 0.27207 0.51260 0.21924 0.51332 0.23673 0.51717 0.25464 0.51552 0.24428 0.51018 0.22663 0.51617 0.23353 0.51503 0.24128 0.51545 0.25351 0.51494 0.25059 0.51147 0.26596 0.51153 0.26583 0.51249 0.23828 0.51282 0.24044 0.51179 0.26855 0.51175 0.26829 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 O O N N 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 -0.279457 -0.269868 -0.092987 -0.052538 0.281018 0.354470 0.380545 -0.066626 -0.289936 -0.305668 0.172097 -0.523344 -0.368868 0.319988 -0.360212 -0.306859 -0.475434 -0.374927 -0.248907 -0.222141 -0.532951 -0.536084 0.208699 0.268162 0.249952 0.228196 0.240203 0.263190 0.250300 0.243697 0.231040 0.234471 0.222570 0.222641 0.249226 0.246739 0.219652 0.219952 0.00000 3.18521461e+00 3.01429417e-03 1.05459100e+00 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 8.0960 0.0077 2.6805 8.5282 -110.5346 -129.1506 -116.9189 10.3408 -24.1123 -8.9964 8.3335 -10.2826 1.9491 10.3408 -24.1123 -8.9964 284.5256 -79.1554 -23.9647 31.5749 -50.7875 108.8044 57.5264 -20.7693 -31.5373 -34.5484 -9331.1814 -725.0364 -2261.9383 -86.4298 -4.4655 -216.0448 484.7962 126.0426 375.6690 -1882.6162 -1948.0423 -478.3990 14.1269 87.4509 48.4194 0 -954.1423098 4.144E-9 1.706E-5 6.1957223,-7.6448473,1.449125,7.6881688,-17.9269188,-6.6885898 C01 [X(C18H16N2O2)] 3.1852146 0.0030143 1.054591 @ 0.000057569 -0.000020542 0.000046093 -0.000000756 -0.000000715 0.000011893 0.000025170 0.000026484 -0.000042829 -0.000043891 0.000002557 0.000018963 -0.000017486 -0.000014232 -0.000003722 -0.000014833 -0.000007747 -0.000027311 0.000023781 -0.000007905 0.000022838 0.000008899 0.000000269 0.000048181 -0.000010238 -0.000006662 0.000015378 0.000012336 0.000010740 -0.000006176 -0.000063419 0.000023614 -0.000076762 -0.000005646 -0.000001786 -0.000005740 0.000003062 0.000008487 -0.000009039 0.000011578 -0.000003729 -0.000013567 0.000015342 -0.000005062 0.000015282 0.000005458 -0.000014974 -0.000023676 0.000030103 -0.000012685 0.000019797 -0.000006470 0.000005671 0.000005584 -0.000008714 -0.000009797 -0.000007115 0.000008861 -0.000000946 0.000007259 -0.000004926 0.000021570 0.000008217 -0.000004996 -0.000012786 -0.000007094 0.000003071 0.000005808 -0.000004897 -0.000001956 0.000004045 0.000009339 -0.000002660 0.000005046 -0.000004386 -0.000002037 -0.000001982 0.000002354 -0.000002199 0.000009563 0.000003028 -0.000000413 0.000001073 -0.000000604 -0.000012906 0.000003639 -0.000001326 -0.000002566 -0.000002509 -0.000005284 0.000000286 -0.000000778 -0.000000472 0.000000485 -0.000007127 -0.000003143 0.000003939 -0.000000063 0.000005074 -0.000006525 0.000001399 -0.000002703 -0.000001106 0.000006409 0.000007907 0.000000488 -0.000002025 -0.000002520 0.000002403 0.000000090 0.000001856 0.000000916 -0.000002410 -0.000000674 276.2047999999998 AuxInfo=1/0/N:22,21,19,20,13,16,10,9,18,15,12,17,7,6,14,5,8,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:38OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s3s5;s6;s7s9;s1s7;s7;s5;s2s12;s11;s8;s4s6;s14s15;s13;s16s19;s1;s2;s9;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2070 CBGUSER 000296502 EM64L-G09RevD.01 22-Apr-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 108 C1[X(C18H16N2O2)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 276.2047999999998 0 1 AuxInfo=1/0/N:22,21,19,20,13,16,10,9,18,15,12,17,7,6,14,5,8,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:38OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s3s5;s6;s7s9;s1s7;s7;s5;s2s12;s11;s8;s4s6;s14s15;s13;s16s19;s1;s2;s9;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-8118.inp" -scrdir="/scratch/" chk=000296502-Freq.chk nprocshared=4 mem=3GB #p freq=noraman PBEPBE/SDD 1/10=4,30=1,38=1/1,3 2/12=2,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=2,74=1009,140=1/1,2,3 4//1 5/5=2,38=5,98=1/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1/2 6/7=2,8=2,9=2,10=2,18=1,28=1/1 7/8=1,10=1,25=1/1,2,3,16 1/10=4,30=1/3 99//99 000296502 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 16 16 14 14 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 14.0030740 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 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 2 2 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 (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| 0.000160 0.000044 0.103074 0.027887 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.535321e-06 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1567.8366512173 252 592 252 77 77 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 38 38 38 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 0 276.2047999999998 AuxInfo=1/0/N:22,21,19,20,13,16,10,9,18,15,12,17,7,6,14,5,8,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:38OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s3s5;s6;s7s9;s1s7;s7;s5;s2s12;s11;s8;s4s6;s14s15;s13;s16s19;s1;s2;s9;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 5.632104 0.000000 7.281808 9.571408 0.000000 6.157504 9.065969 1.354555 0.000000 6.418440 7.390508 2.513026 2.852415 0.000000 5.023041 6.709185 2.881359 2.489977 1.448398 0.000000 2.407596 3.705717 6.679170 5.869098 5.078368 3.897824 0.000000 7.383721 8.827115 1.401193 2.368421 1.448028 2.466165 6.341157 0.000000 4.121819 5.272617 4.345852 3.823521 2.549285 1.465633 2.536425 3.835224 0.000000 2.755813 4.917400 5.229011 4.408671 3.820004 2.519890 1.466559 4.979742 1.373743 0.000000 1.404909 4.231479 7.621417 6.645581 6.308029 5.016562 1.438920 7.470902 3.802349 2.501730 0.000000 3.698817 2.380094 7.407521 6.784299 5.443370 4.529383 1.416896 6.830872 3.064316 2.538768 2.444714 0.000000 7.119843 6.992202 3.785148 4.280835 1.433478 2.557247 5.390974 2.472185 3.051007 4.403162 6.748125 5.394153 0.000000 4.231608 1.406438 8.815490 8.161288 6.837058 5.938818 2.469360 8.235094 4.473766 3.830470 2.828486 1.411088 6.697269 0.000000 2.482856 3.766033 8.993338 8.043528 7.540604 6.314801 2.474606 8.770565 5.004101 3.800891 1.410365 2.816135 7.826093 2.444182 0.000000 8.758294 9.729797 2.403408 3.646766 2.497040 3.789709 7.571327 1.432318 5.042572 6.275183 8.769057 7.907419 2.845601 9.285083 10.026570 0.000000 4.947104 7.718379 2.368427 1.383600 2.422158 1.414910 4.488762 2.709984 2.524336 3.030239 5.312833 5.414979 3.782699 6.783979 6.699486 4.140882 0.000000 3.762879 2.500881 9.531896 8.721283 7.777084 6.711922 2.861777 9.115360 5.283808 4.327656 2.453062 2.447698 7.813822 1.416033 1.413731 10.265495 7.341809 0.000000 8.504566 8.091450 4.228476 5.065180 2.459062 3.816616 6.769163 2.829776 4.446587 5.798096 8.133707 6.685929 1.397141 7.935915 9.186192 2.447792 4.874160 9.108827 0.000000 9.247272 9.410679 3.691030 4.814973 2.861914 4.307487 7.753300 2.449995 5.285634 6.613928 9.056562 7.847587 2.461149 9.157249 10.209889 1.394145 5.024456 10.264154 1.432624 0.000000 1.463645 6.523701 8.501056 7.304208 7.827542 6.420321 3.751744 8.721559 5.581235 4.218417 2.458479 4.902607 8.568092 5.128524 2.877192 10.112669 6.196024 4.290830 9.947335 10.657213 0.000000 6.525450 1.463622 11.020072 10.477856 8.852587 8.150567 4.919168 10.289589 6.703010 6.240159 5.134252 3.718499 8.432023 2.452057 4.302593 11.186498 9.117574 2.889828 9.496617 10.836746 7.178115 0.000000 4.814076 4.662375 4.955447 4.662561 2.742664 2.184548 2.780509 4.168598 1.096734 2.129756 4.197526 2.760372 2.698524 4.126628 5.194886 5.164371 3.464107 5.176342 4.049916 5.119052 6.271686 6.123880 0.000000 2.280220 5.832960 5.065352 4.037444 4.181112 2.763639 2.160748 5.106927 2.135649 1.095622 2.623484 3.468123 5.029082 4.630065 4.031590 6.487650 2.739537 4.858205 6.392949 7.028384 3.656886 7.079191 3.100110 0.000000 4.591907 2.535704 7.044248 6.603351 4.868513 4.197887 2.188884 6.298404 2.797396 2.798532 3.450168 1.093869 4.601688 2.148281 3.909382 7.249629 5.291406 3.422030 5.820960 7.051594 5.885688 3.996114 2.130472 3.866985 0.000000 6.733205 5.979045 4.696945 4.977389 2.197830 2.826650 4.768259 3.471849 2.753094 4.028510 6.171117 4.553894 1.094293 5.784498 7.124647 3.939535 4.211782 6.970240 2.154123 3.446642 8.187158 7.402289 2.062167 4.837504 3.681925 0.000000 2.757823 4.656605 9.771397 8.743184 8.476546 7.197681 3.469722 9.650728 5.956995 4.681310 2.181172 3.909539 8.838206 3.428331 1.093500 10.943530 7.441588 2.163666 10.207184 11.191140 2.553641 4.947819 6.232554 4.720723 5.002578 8.171031 0.000000 9.509595 10.787998 2.565625 3.917969 3.469480 4.630990 8.492680 2.165216 5.973829 7.142580 9.631562 8.911234 3.939329 10.301584 10.928330 1.094412 4.713322 11.238824 3.458601 2.186610 10.814685 12.247779 6.186309 7.239990 8.291290 5.033415 11.809906 0.000000 4.148973 7.618705 3.305837 2.072002 3.437960 2.192140 4.141744 3.798585 2.784960 2.772986 4.713946 5.261627 4.723526 6.547094 6.112206 5.226955 1.093547 6.912649 5.896136 6.111746 5.297756 8.950839 3.842460 2.153636 5.351600 4.996771 6.750291 5.756028 0.000000 4.646853 2.795212 10.624371 9.811944 8.839665 7.798606 3.955372 10.191524 6.363265 5.420986 3.436092 3.447188 8.816269 2.193465 2.168805 11.321380 8.433112 1.093704 10.082079 11.274499 4.925426 2.591172 6.203072 5.926546 4.331158 7.931799 2.473330 12.306072 7.985923 0.000000 9.147366 8.071322 5.323545 6.143409 3.450490 4.712614 7.241369 3.925347 5.110845 6.437734 8.638619 6.956861 2.161056 8.098831 9.579690 3.433545 5.870673 9.350413 1.095629 2.189809 10.596298 9.414683 4.518510 7.141601 6.006946 2.473834 10.628990 4.362204 6.856393 10.262489 0.000000 10.333098 10.277552 4.567265 5.777935 3.956912 5.402616 8.802555 3.447119 6.358271 7.693239 10.120620 8.831324 3.445138 10.108852 11.250413 2.164857 6.087122 11.254572 2.191947 1.095150 11.743344 11.679627 6.131721 8.120293 7.990844 4.337732 12.242448 2.535979 7.178052 12.245899 2.512925 0.000000 2.131999 6.520931 9.136290 7.920227 8.429971 7.006516 4.118161 9.352035 6.103271 4.744616 2.780707 5.123224 9.146179 5.171454 2.863063 10.751631 6.794109 4.206949 10.539965 11.281497 1.107409 7.046920 6.725447 4.284593 6.139003 8.725601 2.351976 11.464886 5.863520 4.708554 11.168678 12.372613 0.000000 2.131888 6.535394 9.157493 8.016459 8.358545 7.007378 4.126339 9.303212 6.097306 4.750078 2.786738 5.135321 8.998220 5.183995 2.870157 10.656922 6.895050 4.216939 10.360163 11.128887 1.107351 7.061917 6.705631 4.294016 6.154066 8.550615 2.354346 11.388417 6.074063 4.717752 10.947714 12.198521 1.811216 0.000000 2.046791 7.514452 8.272252 7.015266 7.925605 6.510570 4.453808 8.661387 5.897007 4.598534 3.332182 5.727755 8.813092 6.109705 3.948710 10.070313 6.056249 5.358516 10.165723 10.742477 1.099704 8.237181 6.720772 3.811168 6.638524 8.560346 3.647693 10.680913 5.084856 6.022471 10.897950 11.827281 1.804505 1.804293 0.000000 7.516216 2.047706 11.490412 11.054626 9.215565 8.659915 5.738372 10.657048 7.252366 6.963780 6.113995 4.427625 8.641444 3.329731 5.369341 11.445036 9.723351 3.962688 9.591739 10.972065 8.237270 1.099825 6.542007 7.876966 4.463075 7.579568 6.044496 12.522975 9.652954 3.684831 9.390218 11.745109 8.118035 8.134502 9.284108 0.000000 6.536135 2.133998 11.413683 10.841238 9.273405 8.537930 5.155592 10.708889 7.083782 6.520769 5.190836 4.090379 8.875362 2.778155 4.230830 11.625304 9.474782 2.878466 9.952127 11.290671 7.061881 1.107902 6.574866 7.288431 4.498917 7.845415 4.743423 12.683946 9.275177 2.386345 9.874925 12.139897 7.000546 6.776651 8.134494 1.803970 0.000000 6.529094 2.133838 11.395175 10.766853 9.341232 8.538402 5.151654 10.752883 7.092075 6.517082 5.185307 4.087047 9.032690 2.775823 4.225583 11.715296 9.399090 2.875399 10.147566 11.447260 7.051540 1.107896 6.602684 7.279311 4.493611 8.045523 4.737805 12.754523 9.134154 2.385103 10.130370 12.321751 6.751741 7.004181 8.122567 1.804050 1.810344 0.000000 C18H16N2O2 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 0 276.2047999999998 AuxInfo=1/0/N:22,21,19,20,13,16,10,9,18,15,12,17,7,6,14,5,8,11,4,3,2,1/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.2,20.2/rA:38OON2N2C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHH/rB:;;s3;;s5;;s3s5;s6;s7s9;s1s7;s7;s5;s2s12;s11;s8;s4s6;s14s15;s13;s16s19;s1;s2;s9;s10;s12;s13;s15;s16;s17;s18;s19;s20;s21;s21;s21;s22;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4654745 0.1256363 0.0998920 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= 13530 NPrTT= 69888 LenC2= 11071 LenP2D= 34861. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 252 RedAO= T EigKep= 4.31D-04 NBF= 252 NBsUse= 252 1.00D-06 EigRej= -1.00D+00 NBFU= 252 Precomputing XC quadrature grid using IXCGrd= 4 IRadAn= 0 IRanWt= -1 IRanGd= 0 AccXCQ= 0.00D+00. Generated NRdTot= 0 NPtTot= 0 NUsed= 0 NTot= 32 NSgBfM= 244 244 244 245 245 MxSgAt= 38 MxSgA2= 38. 1 Closed 1 0 1 -953.908051784796 -953.988864707852 -0.080812923055 -954.008800048555 -0.019935340703 -953.623115376876 0.385684671679 -954.106459473445 -0.483344096569 -954.132987379011 -0.026527905566 -954.141229807593 -0.008242428582 -954.142252268620 -0.001022461027 -954.142385121132 -0.000132852512 -954.142408306181 -0.000023185049 -954.142365863364 0.000042442817 -954.142375285066 -0.000009421702 -954.142371307932 0.000003977134 -954.142376130506 -0.000004822574 -954.142376279697 -0.000000149191 -954.142376282131 -0.000000002435 -954.142376282383 -0.000000000252 -954.142376282472 -0.000000000088 -954.142376282437 0.000000000035 -954.142376282 19 9.494731407649e+02 -5.357225479019e+03 1.885773310754e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 212578 IEndB= 212578 NGot= 402653184 MDV= 402521003 LenX= 402521003 LenY= 402457058 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. Integral accuracy reduced to 1.0D-05 until final iterations. Using compressed storage, NAtomX= 38. Will process 39 centers per pass. Minotr: Closed shell wavefunction. IDoAtm=11111111111111111111111111111111111111 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= 402652548 using IRadAn= 2. Generate precomputed XC quadrature information. Solving linear equations simultaneously, MaxMat= 0. FoFJK: IHMeth= 1 ICntrl= 500 DoSepK=F KAlg= 0 I1Cent= 0 FoldK=F IRaf= 690000000 NMat= 117 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 2. FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=F BraDBF=F KetDBF=F FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 0 NGrid= 0 NMat0= 117 NMatS0= 117 NMatT0= 0 NMatD0= 117 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 117 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 114 vectors produced by pass 0 Test12= 1.35D-14 1.00D-09 XBig12= 2.03D+03 3.22D+01. AX will form 114 AO Fock derivatives at one time. 114 vectors produced by pass 1 Test12= 1.35D-14 1.00D-09 XBig12= 4.47D+02 3.03D+00. 114 vectors produced by pass 2 Test12= 1.35D-14 1.00D-09 XBig12= 1.84D+00 1.16D-01. 114 vectors produced by pass 3 Test12= 1.35D-14 1.00D-09 XBig12= 1.18D-03 2.86D-03. 89 vectors produced by pass 4 Test12= 1.35D-14 1.00D-09 XBig12= 1.85D-07 3.00D-05. 16 vectors produced by pass 5 Test12= 1.35D-14 1.00D-09 XBig12= 1.94D-11 2.83D-07. 2 vectors produced by pass 6 Test12= 1.35D-14 1.00D-09 XBig12= 3.46D-15 4.63D-09. InvSVY: IOpt=1 It= 1 EMax= 2.84D-14 Solved reduced A of dimension 563 with 117 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 271.51 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 450.986 10.907 265.285 1.345 -8.031 98.260 909.715 7.800 576.378 14.669 -29.257 156.966 (Enter /mnt/data/applications/G09/g09/l716.exe) PT4032.900S 2018-04-22T15:03:18.000+02:00 -18.80384 -18.79824 -14.02463 -14.02262 -9.97433 -9.97143 -9.96121 -9.95794 -9.94386 -9.94089 -9.93617 -9.93238 -9.93096 -9.92259 -9.92246 -9.92124 -9.92088 -9.91967 -9.91962 -9.91903 -9.91500 -9.91474 -0.97977 -0.97385 -0.92488 -0.79476 -0.79163 -0.76550 -0.72910 -0.71730 -0.70086 -0.68593 -0.67518 -0.65506 -0.62755 -0.61329 -0.58931 -0.58015 -0.55497 -0.53484 -0.51465 -0.49730 -0.48635 -0.47593 -0.46686 -0.46377 -0.43686 -0.42394 -0.42254 -0.41894 -0.41077 -0.40720 -0.40000 -0.39621 -0.39139 -0.38145 -0.37993 -0.37227 -0.37164 -0.35866 -0.34182 -0.33521 -0.32839 -0.32105 -0.31736 -0.31531 -0.30576 -0.29299 -0.28603 -0.26953 -0.25587 -0.24747 -0.24585 -0.22882 -0.20188 -0.18434 -0.17364 -0.11200 -0.07282 -0.05935 -0.03378 -0.02125 0.00445 0.03046 0.03668 0.04190 0.07341 0.07688 0.08531 0.09462 0.10301 0.10770 0.11152 0.12765 0.12900 0.13120 0.13850 0.13919 0.14253 0.15826 0.15969 0.16190 0.16225 0.16474 0.17444 0.18504 0.18870 0.19811 0.20226 0.21162 0.21584 0.21906 0.22595 0.23285 0.23804 0.24025 0.24895 0.25835 0.26107 0.26905 0.27349 0.27693 0.27898 0.28273 0.28769 0.29377 0.29509 0.30400 0.31127 0.31934 0.32421 0.33056 0.33587 0.33890 0.34198 0.34920 0.35115 0.35574 0.36098 0.36436 0.37219 0.37687 0.38052 0.39019 0.39337 0.39830 0.40006 0.40193 0.40741 0.40938 0.41268 0.41643 0.42142 0.42589 0.43743 0.44313 0.46313 0.47242 0.48496 0.49534 0.50559 0.51097 0.51966 0.52886 0.53553 0.54766 0.55024 0.56886 0.57572 0.58154 0.59662 0.60468 0.61466 0.62563 0.63311 0.64394 0.67229 0.67553 0.68622 0.69903 0.71581 0.72782 0.75097 0.76084 0.77128 0.77936 0.79639 0.80909 0.82127 0.83473 0.85893 0.88575 0.90491 0.91636 0.92492 0.94336 0.96166 0.96512 0.96758 0.97483 0.99979 1.00345 1.01292 1.02507 1.04523 1.04863 1.05313 1.07535 1.08218 1.10484 1.11932 1.13449 1.15647 1.16040 1.19235 1.20074 1.21682 1.23663 1.26244 1.26612 1.30133 1.32759 1.38659 1.40666 1.44985 1.46864 1.49103 1.53597 1.74332 1.81794 22.24256 22.38214 22.48696 22.49827 22.50868 22.52009 22.55787 22.56389 22.59995 22.61877 22.64109 22.67477 22.69599 22.70341 22.74161 22.75643 22.77864 22.79533 31.46315 31.56576 41.53609 41.56696 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 O O N N 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 -0.279431 -0.269859 -0.092950 -0.052505 0.281164 0.354494 0.380614 -0.066824 -0.289890 -0.305712 0.171982 -0.523371 -0.368826 0.320066 -0.360297 -0.306953 -0.475470 -0.374961 -0.248894 -0.222085 -0.532931 -0.536057 0.208679 0.268171 0.249961 0.228180 0.240242 0.263206 0.250291 0.243711 0.231042 0.234451 0.222571 0.222637 0.249229 0.246740 0.219645 0.219941 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 O O N N C C C C C C C C C C C C C C C C C C -0.279431 -0.269859 -0.092950 -0.052505 0.281164 0.354494 0.380614 -0.066824 -0.081211 -0.037541 0.171982 -0.273410 -0.140646 0.320066 -0.120055 -0.043747 -0.225179 -0.131250 -0.017852 0.012367 0.161506 0.150269 0.00000 3.06213162e+00 -1.30715894e+00 4.15693561e-01 4.50986427e+02 1.09073503e+01 2.65284927e+02 1.34504717e+00 -8.03100703e+00 9.82597396e+01 -1.8116 -0.0004 -0.0002 0.0007 3.4241 7.5458 11.6638 42.2277 43.4185 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 11.0405 42.2031 43.4035 72.9125 84.2272 93.8871 119.0015 141.9008 149.5043 157.2659 166.5329 210.8555 218.1947 229.8496 253.5195 271.1922 286.7377 355.0403 371.9109 380.8938 418.0603 449.7705 462.2002 468.7851 480.5105 509.3305 530.1590 550.9269 561.9471 585.8124 599.2678 636.1485 653.2098 684.7498 718.5306 735.1080 770.7163 785.1965 792.6938 796.6817 806.9085 870.5149 876.1413 878.9830 887.1810 900.4405 909.5437 925.9743 968.8270 989.2792 993.7095 1000.6597 1017.0902 1018.4576 1039.0752 1079.0197 1111.7550 1114.3120 1116.0624 1118.1461 1143.9360 1156.0648 1162.4204 1185.7168 1187.1726 1205.4166 1235.4292 1241.0699 1256.0603 1280.0112 1288.2361 1315.2790 1328.6236 1378.3511 1392.5656 1403.9695 1428.6191 1437.3785 1439.7769 1444.7338 1465.9330 1468.2583 1469.7710 1475.1965 1482.8552 1497.4034 1499.2188 1552.2266 1575.2771 1617.6525 1620.0344 1631.9329 2955.2775 2960.7918 3041.9032 3049.6506 3119.2117 3124.6858 3127.1619 3133.1533 3144.3161 3147.5259 3154.3441 3160.0991 3161.3088 3162.3341 3173.8818 3174.5784 5.5595 5.0318 4.4896 3.5214 3.1650 3.3131 3.4232 3.7956 4.2910 4.7141 4.3663 3.9544 2.0231 1.4325 1.1793 4.6367 3.5343 5.3520 5.3623 4.6431 3.2056 4.2004 3.8409 3.6726 6.4656 6.0387 6.7233 3.8751 5.9409 4.5100 3.8074 6.2536 3.7343 5.7601 5.8144 2.9776 1.4429 5.3721 2.1568 1.8619 5.3621 2.8413 2.4624 1.6239 1.7726 1.8068 1.3590 4.7132 1.3643 8.0400 1.1867 1.3251 3.6238 2.7886 3.2674 4.3260 1.2594 1.2700 2.7574 2.1299 1.5077 1.3480 1.8972 1.3097 2.0795 1.5422 4.1585 2.2492 2.4485 1.8452 1.5418 1.6851 1.3436 3.6630 4.3152 2.7359 1.6587 2.3701 1.1707 2.5174 1.0507 1.1101 1.1857 1.0976 1.9014 2.9350 4.9851 6.5473 6.9106 5.7887 6.2780 5.4966 1.0333 1.0330 1.1039 1.1041 1.0899 1.0989 1.0994 1.0857 1.0886 1.0887 1.0868 1.0907 1.0947 1.0915 1.0998 1.0955 0.0004 0.0053 0.0050 0.0110 0.0132 0.0172 0.0286 0.0450 0.0565 0.0687 0.0713 0.1036 0.0567 0.0446 0.0447 0.2009 0.1712 0.3975 0.4370 0.3969 0.3301 0.5006 0.4834 0.4755 0.8796 0.9230 1.1134 0.6930 1.1053 0.9119 0.8056 1.4911 0.9388 1.5913 1.7687 0.9480 0.5050 1.9514 0.7985 0.6963 2.0570 1.2686 1.1137 0.7392 0.8220 0.8631 0.6624 2.3810 0.7545 4.6360 0.6904 0.7818 2.2087 1.7042 2.0785 2.9675 0.9171 0.9291 2.0236 1.5689 1.1624 1.0614 1.5104 1.0849 1.7268 1.3203 3.7396 2.0411 2.2760 1.7812 1.5076 1.7176 1.3974 4.1003 4.9305 3.1773 1.9946 2.8851 1.4298 3.0959 1.3303 1.4100 1.5091 1.4073 2.4634 3.8774 6.6017 9.2944 10.1036 8.9248 9.7077 8.6247 5.3169 5.3352 6.0182 6.0500 6.2476 6.3215 6.3346 6.2796 6.3410 6.3546 6.3714 6.4172 6.4456 6.4312 6.5273 6.5051 2.2448 0.3509 1.3115 6.6384 0.1711 0.2917 0.1084 5.1423 1.8463 7.7771 1.9741 0.4837 0.9105 0.4250 0.5824 2.8968 10.2521 6.2765 0.2710 0.1154 1.1273 3.4972 2.4213 6.7836 3.2496 0.1194 2.0214 5.0898 20.0279 5.8185 7.8537 5.7050 0.2452 31.2279 0.6600 1.5152 69.6647 2.5448 2.4210 66.3664 3.7501 6.7065 1.6639 0.1077 12.7440 13.7183 0.5037 6.8476 0.1999 44.3584 55.2768 1.0616 70.3961 9.4881 8.6617 6.2292 0.1591 1.3162 31.8903 26.5380 12.5461 1.0027 4.5598 13.2087 192.5207 43.2735 107.6990 18.2341 32.3329 94.7438 11.3431 23.7101 25.1884 27.4960 32.3339 71.3731 91.3385 57.4891 11.2029 17.0276 13.3848 60.2256 102.0047 4.2403 20.6947 132.5533 3.7273 67.8959 30.6309 3.3198 3.2388 129.5657 79.1644 98.9393 50.3896 46.5594 8.7071 24.7949 15.5303 1.1543 10.9486 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