Gaussian 09 GINC-KIMIK2077 CBGUSER 000276001 EM64L-G09RevD.01 19-Mar-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 260.1607999999998 0 1 AuxInfo=1/0/N:17,16,20,14,13,18,12,11,10,15,9,8,7,19,5,6,4,2,1,3/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:40OOOO1N2NC3C3C3C3C3C3CCC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s2s7;;s7s9;s8;s9s11;s1;s2;s5s9;s13;s14;s3;s3s4s6;s18;s10;s11;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-5923.inp" -scrdir="/scratch/" chk=000276001.chk nprocshared=4 mem=3GB #p opt=(loose,noeigentest) PBEPBE/SDD pop=(full, Hirshfeld, NPA) GFInp 1/7=-1,11=1,14=-1,18=20,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=17,6=7,11=2,16=1,24=10,25=1,30=1,71=1,74=1009/1,2,3 4//1 5/5=2,38=5/2 6/7=3,28=1,40=-1,79=1/1,7 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=17,6=7,11=2,16=1,25=1,30=1,71=1,74=1009/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7/30=1/1,2,3,16 1/7=-1,11=1,14=-1,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/7=3,19=2,28=1,40=-1,79=1/1,7 99/9=1/99 000276001 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 14 14 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 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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 1 1 2 2 3 3 4 5 5 6 6 7 7 8 9 9 9 10 11 11 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 20 20 20 7 13 8 14 18 19 19 6 15 19 37 8 10 11 10 12 15 21 12 22 23 16 24 25 17 26 27 28 29 30 31 32 33 34 20 35 36 38 39 40 1.3705 1.4678 1.37 1.4658 1.4744 1.3885 1.2046 1.3716 1.3061 1.4122 1.0274 1.4381 1.3859 1.3891 1.4158 1.3947 1.4765 1.0912 1.4072 1.0856 1.088 1.5158 1.1035 1.1035 1.5161 1.1031 1.1031 1.1007 1.0954 1.0992 1.0992 1.0949 1.0996 1.0996 1.5122 1.1039 1.1038 1.097 1.0991 1.099 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 A65 A66 A67 7 8 18 6 5 5 19 1 1 8 2 2 7 10 10 12 7 7 9 8 8 12 9 9 11 1 1 1 16 16 24 2 2 2 17 17 26 5 5 9 13 13 13 29 29 30 14 14 14 32 32 33 3 3 3 20 20 35 3 3 4 18 18 18 38 38 39 1 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 13 14 19 15 19 37 37 8 10 10 7 11 11 12 15 15 9 21 21 12 22 22 11 23 23 16 24 25 24 25 25 17 26 27 26 27 27 9 28 28 29 30 31 30 31 31 32 33 34 33 34 34 20 35 36 35 36 36 4 6 6 38 39 40 39 40 40 117.254 117.4477 115.1736 118.7564 117.2128 123.6381 119.1491 113.4147 126.5605 120.0248 113.3707 126.8141 119.8152 120.096 121.1269 118.7771 119.6946 121.4644 118.841 119.7103 121.3028 118.987 120.6591 120.7889 118.552 102.7104 108.4966 108.4983 112.9744 112.9754 110.7139 102.7184 108.5312 108.5323 112.8723 112.8724 110.8432 119.0718 125.7998 115.1284 111.3563 111.1573 111.1547 108.2834 108.2828 106.4149 111.5529 111.1112 111.1107 108.3137 108.3134 106.2336 103.3644 107.6252 107.5609 113.7791 113.7791 110.1464 123.8277 105.256 130.9162 111.1376 111.4864 111.4885 107.9264 107.927 106.6663 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 13 13 7 7 7 14 14 8 8 8 19 19 19 18 18 15 15 6 6 5 5 37 37 1 1 10 10 1 1 8 8 2 2 7 7 12 12 15 15 10 10 15 15 10 10 12 12 8 8 22 22 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 35 35 35 36 36 36 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 18 7 7 13 13 13 8 8 14 14 14 18 18 18 19 19 6 6 15 15 19 19 19 19 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 20 8 10 16 24 25 7 11 17 26 27 20 35 36 4 6 19 37 9 28 3 4 3 4 2 11 2 11 9 21 9 21 12 22 12 22 7 21 7 21 11 23 11 23 5 28 5 28 9 23 9 23 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 38 39 40 38 39 40 38 39 40 -179.964 0.0415 179.9806 -60.193 60.1523 -179.9785 0.0234 179.9874 -60.2836 60.2578 -179.514 -58.8285 59.8302 0.0307 -179.9787 -179.9951 -0.0161 -179.9974 0.0019 179.9808 -0.0295 0.0008 179.9905 0.0081 -179.9937 -179.997 0.0012 179.9942 -0.0055 0.0001 -179.9996 179.9964 -0.0022 -0.0015 179.9999 -0.001 179.9987 179.9994 -0.0009 0.0007 -180.0 -179.9997 -0.0004 -0.0237 179.9769 179.9767 -0.0227 0.0006 -179.9987 179.9993 -0.0001 179.9652 -59.2027 59.1356 63.2947 -175.8732 -57.5349 -63.3618 57.4703 175.8086 179.9924 -59.0338 59.0193 63.3238 -175.7024 -57.6493 -63.3376 57.6362 175.6893 -179.9256 -59.4725 59.6191 63.6659 -175.881 -56.7894 -63.5939 56.8592 175.9508 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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-06 195 240 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= 12880 NPrTT= 65460 LenC2= 10071 LenP2D= 31192. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.06D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 Using GEDIIS/GDIIS optimizer. local minimum Step number 7 out of a maximum of 195 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00550 0.00555 0.00603 0.00702 0.00818 0.00821 0.01076 0.01531 0.01581 0.01671 0.01716 0.01743 0.01826 0.01843 0.01958 0.01989 0.02044 0.02071 0.02083 0.02095 0.02107 0.02146 0.02158 0.02932 0.05412 0.05459 0.05474 0.05516 0.05605 0.05686 0.05714 0.05729 0.05752 0.05771 0.05786 0.05838 0.06729 0.10625 0.10997 0.11101 0.13461 0.13476 0.13501 0.14838 0.15038 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16000 0.16002 0.16027 0.16045 0.16249 0.20773 0.21471 0.21948 0.21952 0.22087 0.22620 0.22913 0.23452 0.24601 0.24703 0.24999 0.25000 0.25000 0.25000 0.25509 0.26658 0.30377 0.30756 0.31092 0.32425 0.32627 0.33245 0.33262 0.33277 0.33306 0.33321 0.33342 0.33512 0.33722 0.33741 0.33771 0.33782 0.33787 0.34012 0.34042 0.34177 0.34237 0.34769 0.34841 0.35148 0.35417 0.35946 0.36136 0.38648 0.40953 0.41487 0.43141 0.44252 0.45777 0.46322 0.48006 0.48581 0.49344 0.50866 0.54445 0.67495 0.93703 RFO step: Lambda=-5.98255532D-08. 1 2 0.00074107 0.00000043 0.00000028 0.00000005 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 A65 A66 A67 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 2.63848 2.79572 2.63629 2.79252 2.81413 2.66949 2.35859 2.61444 2.49276 2.63254 1.94694 2.72030 2.65351 2.66980 2.69547 2.67369 2.76583 2.06541 2.66895 2.06616 2.07212 2.88304 2.09592 2.09591 2.88357 2.09703 2.09697 2.09718 2.08858 2.08484 2.08481 2.08879 2.08443 2.08445 2.88291 2.08858 2.08857 2.08862 2.08530 2.08529 2.04647 2.05350 2.00401 2.04229 2.09984 2.13729 2.04605 2.01586 2.17831 2.08902 2.01977 2.18009 2.08333 2.08084 2.11274 2.08960 2.10757 2.12400 2.05162 2.10274 2.09812 2.08232 2.10288 2.09357 2.08674 1.86078 1.90853 1.90836 1.94625 1.94629 1.89311 1.86018 1.90895 1.90854 1.94437 1.94480 1.89643 2.11500 2.13410 2.03408 1.91928 1.93124 1.93133 1.89543 1.89551 1.89015 1.92175 1.93028 1.92991 1.89579 1.89570 1.88952 1.86223 1.89440 1.89443 1.96204 1.96201 1.88668 2.18638 1.85954 2.23726 1.91480 1.93657 1.93635 1.89085 1.89089 1.89317 3.14095 -0.00024 -3.13989 -1.03347 1.03693 -3.13766 0.00339 3.13830 -1.04083 1.03396 -3.13928 -1.02102 1.02565 -0.00075 3.14086 3.14140 -0.00043 3.14092 -0.00009 3.14127 -0.00031 -0.00010 3.14152 -0.00055 3.14156 3.14066 -0.00042 3.14120 0.00002 0.00003 -3.14116 -3.14074 0.00041 0.00029 3.14144 0.00049 -3.14150 -3.14049 0.00071 -0.00061 3.14156 3.14037 -0.00064 0.00136 -3.14078 -3.13961 0.00144 0.00023 3.14124 -3.14092 0.00009 -3.13961 -1.04567 1.04949 1.06151 -3.12775 -1.03258 -1.05772 1.03621 3.13137 3.13911 -1.04872 1.04410 1.05796 -3.12987 -1.03705 -1.06317 1.03219 3.12500 3.14041 -1.05405 1.05177 1.06569 -3.12876 -1.02295 -1.06803 1.02070 3.12651 -0.00004 -0.00003 -0.00004 -0.00003 -0.00003 0.00004 -0.00006 0.00007 -0.00002 0.00008 -0.00002 0.00000 0.00002 0.00002 0.00000 0.00000 0.00002 0.00001 0.00002 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 0.00000 0.00002 0.00002 0.00001 0.00001 0.00001 0.00000 0.00002 0.00002 -0.00001 0.00000 -0.00002 0.00002 0.00000 0.00001 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00002 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 0.00000 0.00001 0.00001 0.00000 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 0.00002 0.00001 -0.00003 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 -0.00001 0.00000 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0.00001 -0.00001 0.00002 0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00002 0.00002 0.00004 0.00000 -0.00003 -0.00001 -0.00005 0.00000 0.00003 -0.00002 0.00002 0.00005 0.00000 -0.00002 0.00000 -0.00004 0.00000 0.00002 -0.00002 0.00002 0.00004 0.00000 -0.00001 0.00001 -0.00004 -0.00007 -0.00015 -0.00008 -0.00014 -0.00010 0.00008 -0.00006 0.00017 -0.00001 0.00014 -0.00004 -0.00004 0.00002 0.00003 -0.00004 0.00001 0.00003 0.00002 0.00001 0.00003 0.00002 0.00005 0.00003 0.00002 0.00006 0.00003 0.00003 0.00000 -0.00001 0.00004 0.00003 -0.00001 0.00003 0.00004 0.00005 0.00002 0.00002 0.00000 0.00004 0.00004 -0.00004 0.00002 -0.00007 0.00003 -0.00001 0.00000 0.00000 0.00003 -0.00005 0.00002 0.00003 0.00000 -0.00003 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0.00001 -0.00005 0.00030 0.00041 0.00094 0.00095 0.00089 0.00014 0.00019 -0.00013 -0.00012 -0.00017 -0.00042 -0.00046 -0.00042 0.00005 0.00001 0.00002 0.00001 -0.00016 0.00001 0.00006 0.00001 0.00007 0.00002 0.00006 0.00001 -0.00004 -0.00009 -0.00005 0.00007 0.00007 0.00019 0.00000 -0.00003 0.00006 0.00003 0.00000 -0.00012 0.00006 -0.00005 -0.00003 0.00003 -0.00010 -0.00003 0.00007 -0.00009 0.00013 -0.00003 0.00000 -0.00006 0.00003 -0.00003 0.00004 0.00006 0.00000 0.00007 0.00010 0.00003 0.00016 0.00019 0.00012 -0.00015 -0.00009 -0.00017 -0.00020 -0.00014 -0.00022 -0.00009 -0.00004 -0.00012 -0.00013 -0.00006 -0.00017 -0.00017 -0.00011 -0.00022 -0.00005 0.00002 -0.00009 2.63838 2.79560 2.63618 2.79241 2.81404 2.66957 2.35848 2.61460 2.49272 2.63275 1.94688 2.72031 2.65355 2.66984 2.69546 2.67367 2.76591 2.06543 2.66902 2.06620 2.07216 2.88309 2.09594 2.09592 2.88362 2.09705 2.09699 2.09719 2.08857 2.08490 2.08487 2.08877 2.08448 2.08451 2.88295 2.08861 2.08858 2.08862 2.08536 2.08535 2.04645 2.05353 2.00396 2.04238 2.09979 2.13735 2.04605 2.01587 2.17829 2.08903 2.01978 2.18012 2.08329 2.08087 2.11272 2.08960 2.10757 2.12393 2.05168 2.10278 2.09812 2.08229 2.10284 2.09362 2.08673 1.86081 1.90848 1.90845 1.94627 1.94627 1.89304 1.86022 1.90898 1.90857 1.94435 1.94480 1.89636 2.11498 2.13424 2.03397 1.91926 1.93123 1.93134 1.89547 1.89555 1.89010 1.92172 1.93028 1.92989 1.89584 1.89574 1.88947 1.86226 1.89445 1.89450 1.96196 1.96197 1.88666 2.18647 1.85957 2.23715 1.91490 1.93654 1.93631 1.89087 1.89089 1.89312 3.14125 0.00017 -3.13895 -1.03252 1.03782 -3.13752 0.00358 3.13817 -1.04095 1.03379 -3.13970 -1.02147 1.02523 -0.00070 3.14087 3.14142 -0.00042 3.14076 -0.00009 3.14133 -0.00029 -0.00003 3.14153 -0.00048 3.14157 3.14062 -0.00051 3.14115 0.00008 0.00009 -3.14097 -3.14073 0.00038 0.00035 3.14147 0.00048 3.14157 -3.14042 0.00066 -0.00065 -3.14159 3.14027 -0.00067 0.00143 -3.14087 -3.13948 0.00141 0.00023 3.14118 -3.14089 0.00006 -3.13957 -1.04561 1.04948 1.06158 -3.12765 -1.03255 -1.05757 1.03639 3.13149 3.13897 -1.04881 1.04393 1.05776 -3.13001 -1.03727 -1.06327 1.03215 3.12489 3.14028 -1.05411 1.05160 1.06552 -3.12887 -1.02316 -1.06808 1.02072 3.12642 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000081 0.000014 0.003246 0.000741 0.002500 0.001667 0.010000 0.006667 YES YES YES YES -6.855107e-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 6 6 7 7 8 9 9 9 10 11 11 12 13 13 13 14 14 14 15 16 16 16 17 17 17 18 18 18 20 20 20 7 13 8 14 18 19 19 6 15 19 37 8 10 11 10 12 15 21 12 22 23 16 24 25 17 26 27 28 29 30 31 32 33 34 20 35 36 38 39 40 1.3962 1.4794 1.3951 1.4777 1.4892 1.4126 1.2481 1.3835 1.3191 1.3931 1.0303 1.4395 1.4042 1.4128 1.4264 1.4149 1.4636 1.093 1.4123 1.0934 1.0965 1.5256 1.1091 1.1091 1.5259 1.1097 1.1097 1.1098 1.1052 1.1033 1.1032 1.1053 1.103 1.103 1.5256 1.1052 1.1052 1.1053 1.1035 1.1035 -DE/DX = 0.0|-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 = 0.0001|-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 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 A65 A66 A67 7 8 18 6 5 5 19 1 1 8 2 2 7 10 10 12 7 7 9 8 8 12 9 9 11 1 1 1 16 16 24 2 2 2 17 17 26 5 5 9 13 13 13 29 29 30 14 14 14 32 32 33 3 3 3 20 20 35 3 3 4 18 18 18 38 38 39 1 2 3 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 13 13 13 14 14 14 14 14 14 15 15 15 16 16 16 16 16 16 17 17 17 17 17 17 18 18 18 18 18 18 19 19 19 20 20 20 20 20 20 13 14 19 15 19 37 37 8 10 10 7 11 11 12 15 15 9 21 21 12 22 22 11 23 23 16 24 25 24 25 25 17 26 27 26 27 27 9 28 28 29 30 31 30 31 31 32 33 34 33 34 34 20 35 36 35 36 36 4 6 6 38 39 40 39 40 40 117.2541 117.657 114.8211 117.0146 120.312 122.4579 117.2302 115.5001 124.808 119.6918 115.7241 124.9099 119.3659 119.2235 121.0513 119.7252 120.7547 121.6964 117.549 120.4782 120.2136 119.3082 120.4859 119.9526 119.5615 106.6149 109.3507 109.3407 111.5119 111.5141 108.4674 106.5807 109.3745 109.3513 111.4043 111.4289 108.6575 121.1806 122.2749 116.5445 109.9669 110.6521 110.6572 108.5999 108.6046 108.2974 110.108 110.5966 110.5756 108.6207 108.6156 108.2613 106.6978 108.5412 108.5431 112.4164 112.4149 108.099 125.2705 106.544 128.1855 109.7101 110.9572 110.9447 108.3378 108.3399 108.4704 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 13 13 7 7 7 14 14 8 8 8 19 19 19 18 18 15 15 6 6 5 5 37 37 1 1 10 10 1 1 8 8 2 2 7 7 12 12 15 15 10 10 15 15 10 10 12 12 8 8 22 22 1 1 1 24 24 24 25 25 25 2 2 2 26 26 26 27 27 27 3 3 3 35 35 35 36 36 1 1 1 1 1 2 2 2 2 2 3 3 3 3 3 5 5 5 5 6 6 6 6 7 7 7 7 7 7 7 7 8 8 8 8 9 9 9 9 9 9 9 9 9 9 9 9 11 11 11 11 13 13 13 13 13 13 13 13 13 14 14 14 14 14 14 14 14 14 18 18 18 18 18 18 18 18 7 7 13 13 13 8 8 14 14 14 18 18 18 19 19 6 6 15 15 19 19 19 19 8 8 8 8 10 10 10 10 11 11 11 11 10 10 10 10 12 12 12 12 15 15 15 15 12 12 12 12 16 16 16 16 16 16 16 16 16 17 17 17 17 17 17 17 17 17 20 20 20 20 20 20 20 20 8 10 16 24 25 7 11 17 26 27 20 35 36 4 6 19 37 9 28 3 4 3 4 2 11 2 11 9 21 9 21 12 22 12 22 7 21 7 21 11 23 11 23 5 28 5 28 9 23 9 23 29 30 31 29 30 31 29 30 31 32 33 34 32 33 34 32 33 34 38 39 40 38 39 40 38 39 179.9631 -0.0137 -179.9024 -59.2135 59.4115 -179.7745 0.1941 179.8114 -59.6351 59.2414 -179.8676 -58.5 58.7654 -0.0429 179.9581 179.9892 -0.0246 179.9614 -0.0054 179.9814 -0.0175 -0.0054 179.9956 -0.0315 179.9981 179.9466 -0.0238 179.9775 0.0009 0.0015 -179.975 -179.9509 0.0235 0.0167 179.9911 0.0278 180.0054 -179.9366 0.0409 -0.0352 -180.0018 179.9298 -0.0369 0.0779 -179.9535 -179.8864 0.0822 0.013 179.9798 -179.9616 0.0052 -179.8862 -59.9127 60.1312 60.8199 -179.2067 -59.1627 -60.6032 59.3703 179.4143 179.8578 -60.087 59.8225 60.6166 -179.3283 -59.4187 -60.9153 59.1398 179.0494 179.9321 -60.3924 60.262 61.0597 -179.2649 -58.6105 -61.1939 58.4816 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 260.1607999999998 AuxInfo=1/0/N:17,16,20,14,13,18,12,11,10,15,9,8,7,19,5,6,4,2,1,3/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:40OOOO1N2NC3C3C3C3C3C3CCC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s2s7;;s7s9;s8;s9s11;s1;s2;s5s9;s13;s14;s3;s3s4s6;s18;s10;s11;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.526165 0.000000 8.454877 9.877611 0.000000 6.770138 8.593359 2.289359 0.000000 5.193485 6.377081 3.511869 2.845212 0.000000 6.540947 7.730557 2.225802 2.381893 1.371579 0.000000 1.370514 2.346917 7.664284 6.259767 4.228713 5.600287 0.000000 2.347957 1.369971 8.578570 7.425169 5.067588 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5.140143 7.283679 6.063051 6.738536 9.918861 3.587107 8.079106 11.206752 2.445268 0.000000 10.984967 12.459916 2.418785 4.270339 5.984295 4.654976 10.224590 11.107815 8.326780 8.826695 10.712207 9.377532 10.406016 13.477427 6.923957 11.675433 14.827421 1.525572 3.725466 0.000000 2.783871 4.584248 5.839962 4.284665 2.530356 3.860812 2.186098 3.463884 2.161304 1.092969 3.920263 3.425649 2.580107 5.896708 2.701883 4.095539 6.983541 6.869992 4.481365 8.206766 0.000000 4.575117 2.768558 9.187420 8.624178 5.831566 6.960583 3.458389 2.178555 3.438688 3.921213 1.093364 2.168404 5.887681 2.571225 4.656574 6.976629 4.087748 10.584670 8.218413 11.537437 5.013427 0.000000 5.324645 4.656682 7.004346 6.889255 4.022381 4.874595 3.931837 3.441399 2.180220 3.447659 2.173747 1.096521 6.211567 4.953498 2.707139 7.613183 6.477189 8.460783 6.233350 9.267434 4.330130 2.488534 0.000000 2.122788 4.621424 7.593731 5.638277 4.665698 5.880189 2.736389 4.080589 4.174547 2.817675 5.097012 5.135090 1.109111 6.074135 4.927898 2.190588 6.736795 8.378508 6.194989 9.820807 2.329137 6.106352 6.163843 0.000000 2.122657 4.622074 7.599121 5.643806 4.670363 5.885101 2.737642 4.081700 4.177279 2.820114 5.098613 5.137296 1.109106 6.076330 4.931450 2.190611 6.739448 8.383859 6.200365 9.825576 2.332094 6.107877 6.166232 1.799878 0.000000 4.624032 2.122062 11.031340 10.153907 7.545921 8.791684 4.088955 2.744478 5.157200 5.104665 2.836710 4.183370 6.079361 1.109699 6.529761 6.745470 2.189932 12.357529 9.939619 13.420468 6.121254 2.327916 4.700098 6.622022 6.374694 0.000000 4.620369 2.121743 11.022461 10.145166 7.538283 8.783593 4.084498 2.741310 5.151365 5.099029 2.833474 4.178698 6.074745 1.109668 6.523090 6.741222 2.190218 12.348376 9.930965 13.411660 6.115223 2.326941 4.695762 6.367310 6.619543 1.802962 0.000000 5.937537 6.285303 4.600218 4.790565 2.129578 2.557112 4.656036 4.899656 2.196711 3.488542 4.081281 2.671541 6.284409 6.970008 1.109782 7.807611 8.443881 6.069517 3.948686 6.851825 3.798322 4.753744 2.416544 6.000179 6.003398 6.814988 6.808790 0.000000 3.383016 5.846397 9.441871 7.237325 6.831906 7.964158 4.587423 5.779314 6.428212 5.006961 7.030562 7.305257 2.168109 7.265927 7.206735 1.105231 7.480344 9.995866 8.042035 11.504531 4.504861 7.951702 8.377855 2.536450 2.535085 7.820701 7.816467 8.299888 0.000000 2.659571 4.676566 10.113582 8.083807 7.123692 8.384797 3.988291 4.893017 6.179623 4.798407 6.237325 6.780708 2.175321 6.001564 7.211976 1.103252 6.067513 10.848472 8.707647 12.314430 4.643243 7.031150 7.868942 3.106429 2.536597 6.483845 6.723961 8.237361 1.793472 0.000000 2.661457 4.678728 10.108268 8.078357 7.120129 8.380586 3.988853 4.894180 6.178394 4.797502 6.237854 6.780259 2.175372 6.002323 7.209626 1.103234 6.067912 10.842713 8.702572 12.309075 4.641555 7.031947 7.868253 2.535328 3.106488 6.728412 6.480274 8.235237 1.793510 1.788445 0.000000 5.840664 3.382483 13.236926 12.176412 9.692341 10.992629 5.781231 4.590898 7.321911 7.029009 5.023919 6.432454 7.262481 2.170238 8.750871 7.479995 1.105341 14.520815 12.078828 15.647520 7.960891 4.503404 6.980547 7.813102 7.815792 2.536288 2.538563 9.103891 8.580065 7.147717 7.148117 0.000000 4.667206 2.658708 12.569548 11.291126 9.017905 10.365283 4.889169 3.985745 6.787889 6.226423 4.807730 6.171743 5.994087 2.174701 8.239888 6.064630 1.103032 13.767533 11.332263 14.982804 7.034377 4.631959 6.918005 6.472143 6.718763 3.105539 2.533457 8.763653 7.145684 5.857491 5.578204 1.793617 0.000000 4.666632 2.656198 12.574606 11.295642 9.021560 10.369537 4.889540 3.985484 6.790027 6.227952 4.808368 6.173450 5.994348 2.174444 8.242926 6.064600 1.103043 13.772770 11.336898 14.987963 7.036169 4.632227 6.920065 6.716662 6.475446 2.534551 3.105525 8.766724 7.145566 5.577789 5.857671 1.793568 1.787704 0.000000 9.556160 11.310602 2.117997 2.716646 5.026265 3.951527 8.979075 10.028021 7.425286 7.633941 9.864858 8.647642 8.810942 12.460271 6.182990 9.977483 13.709321 1.105231 2.694525 2.198829 6.858383 10.796899 8.768538 8.317253 8.126922 12.428031 12.547882 6.429320 9.713902 10.563030 10.707451 14.606958 13.852065 13.741433 0.000000 9.558608 11.311828 2.118015 2.719772 5.028374 3.953133 8.981272 10.029538 7.427249 7.636474 9.866010 8.648947 8.813959 12.460273 6.184877 9.980067 13.708804 1.105222 2.696523 2.198804 6.861584 10.797607 8.769413 8.124786 8.326089 12.556975 12.418479 6.430789 9.717172 10.715553 10.559095 14.606072 13.735634 13.856867 1.789416 0.000000 7.308058 8.253681 2.308688 3.247781 2.122618 1.030278 6.251069 6.863047 4.016543 4.876414 6.279373 4.905545 7.204651 9.119686 2.553974 8.688611 10.539777 3.796887 2.077400 4.514885 4.649549 7.046883 4.753907 6.751648 6.756320 9.016334 9.008448 2.337494 8.905557 9.233086 9.229091 11.282081 10.781307 10.785658 4.264441 4.265236 0.000000 11.789426 13.385834 3.390681 4.908346 6.925766 5.638508 11.106437 12.051858 9.307512 9.720393 11.718247 10.403767 11.112976 14.447678 7.932059 12.313315 15.769749 2.164784 4.580748 1.105252 9.032501 12.569285 10.332875 10.512919 10.517442 14.412028 14.403199 7.916391 12.057478 12.965878 12.960461 16.615554 15.898905 15.904032 2.545412 2.546242 5.579753 0.000000 11.181628 12.531085 2.675410 4.696010 6.105417 4.758236 10.355997 11.166302 8.363128 8.958578 10.692736 9.336763 10.682756 13.491278 6.939864 11.990839 14.869271 2.179293 4.011528 1.103494 8.409934 11.472452 9.153129 10.030127 10.194164 13.463928 13.334825 6.766354 11.873354 12.678751 12.546631 15.655766 14.998209 15.109662 3.113690 2.547259 4.481177 1.790733 0.000000 11.178498 12.528619 2.674133 4.693694 6.102328 4.755444 10.352862 11.163534 8.359883 8.955168 10.690080 9.333897 10.679466 13.489787 6.936601 11.988033 14.868336 2.179132 4.009171 1.103490 8.406258 11.470105 9.150484 10.186022 10.031258 13.342095 13.453963 6.763157 11.870206 12.549316 12.671149 15.655106 15.103656 15.002441 2.547886 3.113542 4.478633 1.790753 1.790797 0.000000 0.7007427 0.1031889 0.0902565 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= 223 223 223 224 224 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 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= 12880 NPrTT= 65460 LenC2= 9977 LenP2D= 30799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.38D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 221 221 222 223 223 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -954.210316754602 -954.163447913634 0.046868840968 -954.494278741983 -0.330830828349 -954.482072030029 0.012206711954 -954.593153378987 -0.111081348958 -954.627567040437 -0.034413661450 -954.628577594153 -0.001010553716 -954.629144821078 -0.000567226925 -954.629173362567 -0.000028541489 -954.629228622883 -0.000055260316 -954.629229113208 -0.000000490325 -954.629228356152 0.000000757056 -954.629230680007 -0.000002323855 -954.629230722100 -0.000000042092 -954.629230723216 -0.000000001117 -954.629230723334 -0.000000000118 -954.629230723408 -0.000000000074 -954.629230723400 0.000000000008 -954.629230723 18 9.509642942018e+02 -5.169884984226e+03 1.794600422192e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 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. 7.62366796e-02 -1.19593242e+00 3.98095499e-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 7 7 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 1 1 1 1 -0.003165554 0.006301637 -0.000163725 -0.007169159 0.001544377 0.000115372 0.005740203 -0.012932373 0.000285382 -0.022122806 0.061912430 -0.001659492 0.001890016 0.002384852 -0.000132519 0.002910670 0.016432229 -0.000627174 -0.007126845 -0.012606064 0.000611017 0.008641222 0.012542426 -0.000654552 0.020413126 -0.002696653 -0.000364552 0.007000592 0.006567797 -0.000393962 0.001228758 -0.010182026 0.000305698 -0.006148380 -0.007729519 0.000398079 -0.009497278 -0.001425814 0.000271210 -0.000602699 0.009934259 -0.000326745 -0.020392347 0.002822156 0.000355640 -0.001031492 0.008135574 -0.000249379 -0.008068214 0.000591656 0.000166913 -0.002664898 -0.004384467 0.000201075 0.007428836 -0.067076443 0.002198888 0.009709545 -0.001165994 -0.000212896 0.002250210 -0.000573414 -0.000019825 -0.004246740 -0.003759597 0.000246721 0.003591656 -0.004899166 0.000089367 0.003993385 0.002866347 0.000612141 0.003949983 0.002841181 -0.000985376 -0.002157096 -0.004720392 -0.001128095 -0.002039936 -0.004595918 0.001546006 0.005924030 -0.003530632 -0.000017770 0.003339799 0.005810476 -0.000283594 0.000306525 -0.001386476 -0.003706971 0.000494220 -0.001142596 0.003777209 -0.005380232 -0.004569045 0.000284974 0.001485266 -0.000406514 0.003531625 0.001309323 -0.000651289 -0.003559855 0.003068291 0.003109290 0.001039292 0.003068225 0.003122384 -0.001358267 0.002181640 0.000089647 -0.000047019 0.004328196 0.003527221 -0.000221051 -0.001097805 0.000058649 0.003938372 -0.001342237 -0.000160194 -0.003862162 0.067076443 0.010001087 (Enter /mnt/data/applications/G09/g09/l716.exe) Closed 1 1 1 -954.641229992469 -954.641246307289 -0.000016314820 -954.641245084474 0.000001222816 -954.641246531478 -0.000001447004 -954.641246556349 -0.000000024871 -954.641246563513 -0.000000007164 -954.641246564195 -0.000000000682 -954.641246564249 -0.000000000055 -954.641246564290 -0.000000000041 -954.641246564 9 9.501497308443e+02 -5.129108312979e+03 1.774634270621e+03 Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. IVT= 194310 IEndB= 194310 NGot= 402653184 MDV= 402533355 LenX= 402533355 LenY= 402475314 Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Fock matrices will be formed incrementally for 20 cycles. (Enter /mnt/data/applications/G09/g09/l716.exe) alpha 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O O 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0.000008246 -0.000004670 -0.000001142 0.000000378 0.000011673 0.000011800 0.000001327 0.000012459 -0.000011477 0.000008565 0.000008335 -0.000006424 0.000005740 0.000008407 0.000000814 -0.000001576 0.000021421 -0.000001086 0.000001502 -0.000001667 -0.000002537 -0.000001693 -0.000009475 0.000012022 -0.000003825 -0.000010715 -0.000013899 260.1607999999998 AuxInfo=1/0/N:17,16,20,14,13,18,12,11,10,15,9,8,7,19,5,6,4,2,1,3/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:40OOOO1N2NC3C3C3C3C3C3CCC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s2s7;;s7s9;s8;s9s11;s1;s2;s5s9;s13;s14;s3;s3s4s6;s18;s10;s11;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 09 GINC-KIMIK2077 CBGUSER 000276001 EM64L-G09RevD.01 19-Mar-2018 Gaussian 09 24-Apr-2013 EM64L-G09RevD.01 114 C1[X(C14H20N2O4)] RPBEPBE SDD Freq #p freq=noraman PBEPBE/SDD 260.1607999999998 0 1 AuxInfo=1/0/N:17,16,20,14,13,18,12,11,10,15,9,8,7,19,5,6,4,2,1,3/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:40OOOO1N2NC3C3C3C3C3C3CCC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s2s7;;s7s9;s8;s9s11;s1;s2;s5s9;s13;s14;s3;s3s4s6;s18;s10;s11;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g09 /mnt/data/applications/G09/g09/l1.exe "/scratch/Gau-6523.inp" -scrdir="/scratch/" chk=000276001-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 000276001 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 14 14 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 1 1 1 1 15.9949146 15.9949146 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 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 1.0078250 1.0078250 1.0078250 1.0078250 0 0 0 0 2 2 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 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| 0.000139 0.000030 0.019405 0.006669 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -7.355235e-07 SDD (6D, 10F) 0.10000e-02 0.10000e-05 F 1449.6830671862 240 560 240 75 75 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 0 260.1607999999998 AuxInfo=1/0/N:17,16,20,14,13,18,12,11,10,15,9,8,7,19,5,6,4,2,1,3/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:40OOOO1N2NC3C3C3C3C3C3CCC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s2s7;;s7s9;s8;s9s11;s1;s2;s5s9;s13;s14;s3;s3s4s6;s18;s10;s11;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 2.646127 0.000000 8.623827 10.041175 0.000000 6.959722 8.828931 2.364210 0.000000 5.235538 6.475692 3.565519 2.870873 0.000000 6.604316 7.826433 2.248761 2.376600 1.383502 0.000000 1.396223 2.400358 7.816670 6.452805 4.287322 5.669377 0.000000 2.398380 1.395065 8.689910 7.596559 5.127815 6.461653 1.439520 0.000000 3.770346 4.238947 5.920900 5.185590 2.425155 3.673209 2.460625 2.846725 0.000000 2.481816 3.693824 6.415813 5.147443 2.883816 4.266559 1.404174 2.458943 1.426382 0.000000 3.698519 2.489598 8.327628 7.614868 4.878082 6.081887 2.462286 1.412796 2.454399 2.827894 0.000000 4.228501 3.761091 7.019849 6.534570 3.697060 4.792535 2.835320 2.452520 1.414854 2.450906 1.412347 0.000000 1.479429 4.125147 8.146452 6.206807 5.082637 6.356781 2.455605 3.753681 4.306111 2.879828 4.917055 5.137206 0.000000 4.123277 1.477736 11.067455 10.053983 7.526842 8.822608 3.756498 2.458404 5.151686 4.916294 2.893435 4.305474 5.601749 0.000000 4.997195 5.702482 4.542469 4.182125 1.319113 2.304783 3.802732 4.310243 1.463612 2.516026 3.788627 2.489486 5.223976 6.583202 0.000000 2.409783 4.766130 9.491690 7.418812 6.571886 7.809909 3.719592 4.798127 5.797508 4.376294 6.105960 6.522466 1.525640 6.171506 6.749593 0.000000 4.759074 2.408129 12.409693 11.236851 8.847330 10.178934 4.797472 3.719855 6.534788 6.100231 4.389347 5.795240 6.167204 1.525921 7.988846 6.378891 0.000000 9.624653 11.258517 1.489175 2.778451 4.834532 3.625823 8.957592 9.941027 7.247413 7.579302 9.686027 8.417341 8.965177 12.358459 5.928127 10.197198 13.652014 0.000000 7.260083 8.814053 1.412631 1.248111 2.408365 1.393078 6.526157 7.496453 4.832826 5.140143 7.283679 6.063050 6.738536 9.918861 3.587107 8.079106 11.206752 2.445268 0.000000 10.984968 12.459917 2.418785 4.270339 5.984295 4.654976 10.224590 11.107815 8.326781 8.826695 10.712207 9.377532 10.406017 13.477427 6.923958 11.675433 14.827421 1.525572 3.725467 0.000000 2.783871 4.584248 5.839962 4.284665 2.530356 3.860812 2.186098 3.463885 2.161304 1.092970 3.920263 3.425649 2.580107 5.896707 2.701883 4.095539 6.983541 6.869992 4.481366 8.206766 0.000000 4.575117 2.768558 9.187420 8.624178 5.831566 6.960583 3.458389 2.178555 3.438688 3.921213 1.093365 2.168404 5.887681 2.571225 4.656574 6.976629 4.087748 10.584669 8.218413 11.537437 5.013428 0.000000 5.324645 4.656683 7.004346 6.889255 4.022381 4.874596 3.931838 3.441400 2.180221 3.447659 2.173747 1.096521 6.211567 4.953498 2.707139 7.613184 6.477190 8.460783 6.233350 9.267434 4.330131 2.488534 0.000000 2.122788 4.621424 7.593731 5.638277 4.665699 5.880189 2.736389 4.080589 4.174547 2.817675 5.097011 5.135090 1.109112 6.074135 4.927898 2.190588 6.736795 8.378508 6.194989 9.820807 2.329137 6.106352 6.163843 0.000000 2.122658 4.622075 7.599121 5.643805 4.670363 5.885101 2.737643 4.081701 4.177279 2.820115 5.098613 5.137296 1.109107 6.076330 4.931450 2.190611 6.739449 8.383859 6.200365 9.825576 2.332094 6.107878 6.166233 1.799879 0.000000 4.624032 2.122062 11.031340 10.153907 7.545921 8.791684 4.088955 2.744478 5.157200 5.104665 2.836710 4.183370 6.079361 1.109699 6.529761 6.745470 2.189933 12.357529 9.939619 13.420468 6.121254 2.327917 4.700098 6.622022 6.374695 0.000000 4.620369 2.121743 11.022461 10.145166 7.538282 8.783593 4.084498 2.741310 5.151365 5.099029 2.833475 4.178698 6.074744 1.109668 6.523090 6.741222 2.190218 12.348376 9.930965 13.411661 6.115223 2.326941 4.695762 6.367310 6.619544 1.802961 0.000000 5.937537 6.285303 4.600217 4.790565 2.129577 2.557112 4.656036 4.899656 2.196712 3.488543 4.081281 2.671541 6.284409 6.970009 1.109783 7.807611 8.443882 6.069517 3.948686 6.851825 3.798323 4.753744 2.416544 6.000180 6.003398 6.814988 6.808790 0.000000 3.383016 5.846397 9.441870 7.237325 6.831906 7.964158 4.587423 5.779315 6.428211 5.006961 7.030562 7.305257 2.168109 7.265927 7.206735 1.105231 7.480345 9.995865 8.042035 11.504532 4.504860 7.951702 8.377855 2.536450 2.535085 7.820701 7.816467 8.299888 0.000000 2.659570 4.676566 10.113582 8.083807 7.123692 8.384797 3.988291 4.893017 6.179623 4.798407 6.237324 6.780708 2.175321 6.001564 7.211975 1.103253 6.067512 10.848472 8.707647 12.314430 4.643243 7.031150 7.868943 3.106429 2.536598 6.483845 6.723961 8.237361 1.793472 0.000000 2.661457 4.678729 10.108267 8.078356 7.120129 8.380586 3.988853 4.894180 6.178393 4.797502 6.237854 6.780260 2.175372 6.002323 7.209626 1.103234 6.067913 10.842713 8.702573 12.309075 4.641555 7.031948 7.868254 2.535328 3.106488 6.728412 6.480275 8.235238 1.793510 1.788445 0.000000 5.840664 3.382482 13.236926 12.176412 9.692341 10.992630 5.781231 4.590898 7.321911 7.029008 5.023920 6.432455 7.262481 2.170238 8.750871 7.479995 1.105340 14.520815 12.078828 15.647520 7.960892 4.503404 6.980547 7.813102 7.815793 2.536288 2.538563 9.103891 8.580065 7.147716 7.148117 0.000000 4.667206 2.658707 12.569548 11.291126 9.017905 10.365284 4.889169 3.985745 6.787889 6.226422 4.807730 6.171743 5.994087 2.174701 8.239888 6.064631 1.103032 13.767533 11.332263 14.982804 7.034377 4.631959 6.918005 6.472143 6.718763 3.105539 2.533457 8.763654 7.145684 5.857491 5.578204 1.793617 0.000000 4.666632 2.656198 12.574606 11.295642 9.021560 10.369537 4.889540 3.985484 6.790027 6.227951 4.808369 6.173450 5.994347 2.174443 8.242926 6.064600 1.103043 13.772770 11.336898 14.987964 7.036169 4.632227 6.920065 6.716662 6.475446 2.534551 3.105525 8.766725 7.145565 5.577788 5.857671 1.793568 1.787704 0.000000 9.556159 11.310602 2.117997 2.716646 5.026265 3.951527 8.979075 10.028021 7.425285 7.633941 9.864857 8.647641 8.810942 12.460270 6.182990 9.977483 13.709321 1.105230 2.694525 2.198829 6.858383 10.796898 8.768538 8.317253 8.126921 12.428030 12.547882 6.429320 9.713901 10.563030 10.707451 14.606958 13.852065 13.741433 0.000000 9.558608 11.311828 2.118015 2.719772 5.028374 3.953132 8.981272 10.029538 7.427249 7.636474 9.866009 8.648947 8.813959 12.460273 6.184877 9.980067 13.708804 1.105222 2.696523 2.198804 6.861584 10.797606 8.769413 8.124786 8.326089 12.556975 12.418479 6.430789 9.717172 10.715554 10.559095 14.606072 13.735633 13.856867 1.789416 0.000000 7.308058 8.253682 2.308688 3.247782 2.122618 1.030278 6.251070 6.863048 4.016544 4.876414 6.279373 4.905545 7.204652 9.119687 2.553975 8.688612 10.539778 3.796886 2.077400 4.514885 4.649550 7.046883 4.753908 6.751649 6.756320 9.016335 9.008448 2.337494 8.905557 9.233087 9.229092 11.282081 10.781307 10.785658 4.264440 4.265236 0.000000 11.789426 13.385834 3.390681 4.908346 6.925766 5.638507 11.106436 12.051858 9.307512 9.720393 11.718246 10.403766 11.112976 14.447678 7.932059 12.313315 15.769749 2.164784 4.580747 1.105251 9.032500 12.569284 10.332875 10.512918 10.517441 14.412028 14.403199 7.916391 12.057478 12.965878 12.960460 16.615554 15.898905 15.904032 2.545412 2.546242 5.579752 0.000000 11.181628 12.531085 2.675409 4.696010 6.105416 4.758235 10.355997 11.166302 8.363128 8.958578 10.692735 9.336763 10.682756 13.491278 6.939864 11.990839 14.869271 2.179294 4.011528 1.103495 8.409934 11.472451 9.153129 10.030127 10.194164 13.463928 13.334825 6.766353 11.873354 12.678751 12.546631 15.655765 14.998208 15.109662 3.113690 2.547259 4.481176 1.790733 0.000000 11.178497 12.528619 2.674133 4.693694 6.102327 4.755443 10.352862 11.163533 8.359883 8.955168 10.690079 9.333896 10.679465 13.489786 6.936601 11.988032 14.868336 2.179132 4.009171 1.103489 8.406257 11.470104 9.150484 10.186021 10.031257 13.342095 13.453962 6.763156 11.870205 12.549316 12.671148 15.655106 15.103655 15.002440 2.547886 3.113541 4.478632 1.790752 1.790797 0.000000 C14H20N2O4 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 0 260.1607999999998 AuxInfo=1/0/N:17,16,20,14,13,18,12,11,10,15,9,8,7,19,5,6,4,2,1,3/CRV:7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.2,17.1/rA:40OOOO1N2NC3C3C3C3C3C3CCC3CCCC3CHHHHHHHHHHHHHHHHHHHH/rB:;;;;s5;s1;s2s7;;s7s9;s8;s9s11;s1;s2;s5s9;s13;s14;s3;s3s4s6;s18;s10;s11;s12;s13;s13;s14;s14;s15;s16;s16;s16;s17;s17;s17;s18;s18;s6;s20;s20;s20;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.7007427 0.1031889 0.0902565 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= 12880 NPrTT= 65460 LenC2= 9977 LenP2D= 30799. LDataN: DoStor=T MaxTD1= 2 Len= 12 NBasis= 240 RedAO= T EigKep= 4.38D-04 NBF= 240 NBsUse= 240 1.00D-06 EigRej= -1.00D+00 NBFU= 240 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= 221 221 222 223 223 MxSgAt= 40 MxSgA2= 40. 1 Closed 1 0 1 -954.231998941835 -954.127226348997 0.104772592838 -954.487896245354 -0.360669896357 -954.443956166752 0.043940078603 -954.584819266031 -0.140863099279 -954.640244209931 -0.055424943901 -954.640388373269 -0.000144163337 -954.641174459779 -0.000786086511 -954.641215923134 -0.000041463355 -954.641218669204 -0.000002746069 -954.641237916550 -0.000019247346 -954.641238683906 -0.000000767356 -954.641238194591 0.000000489315 -954.641239474511 -0.000001279920 -954.641239509607 -0.000000035096 -954.641239510743 -0.000000001136 -954.641239510805 -0.000000000062 -954.641239510819 -0.000000000015 -954.641239511 18 9.501497013003e+02 -5.129108194550e+03 1.774634186553e+03 Using DIIS extrapolation, IDIIS= 1040. Integral symmetry usage will be decided dynamically. IVT= 194710 IEndB= 194710 NGot= 402653184 MDV= 402532955 LenX= 402532955 LenY= 402474914 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= 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= 402652540 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= 640000000 NMat= 123 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= 123 NMatS0= 123 NMatT0= 0 NMatD0= 123 NMtDS0= 0 NMtDT0= 0 Integrals replicated using symmetry in FoFCou. There are 123 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 120 vectors produced by pass 0 Test12= 1.24D-14 1.00D-09 XBig12= 1.03D+03 2.77D+01. AX will form 120 AO Fock derivatives at one time. 120 vectors produced by pass 1 Test12= 1.24D-14 1.00D-09 XBig12= 4.80D+02 4.91D+00. 120 vectors produced by pass 2 Test12= 1.24D-14 1.00D-09 XBig12= 1.26D+00 1.23D-01. 120 vectors produced by pass 3 Test12= 1.24D-14 1.00D-09 XBig12= 5.10D-04 1.87D-03. 79 vectors produced by pass 4 Test12= 1.24D-14 1.00D-09 XBig12= 6.42D-08 2.32D-05. 13 vectors produced by pass 5 Test12= 1.24D-14 1.00D-09 XBig12= 5.89D-12 2.09D-07. 2 vectors produced by pass 6 Test12= 1.24D-14 1.00D-09 XBig12= 2.17D-15 6.40D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-14 Solved reduced A of dimension 574 with 123 vectors. FullF1: Do perturbations 1 to 3. Isotropic polarizability for W= 0.000000 224.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. 373.255 14.200 198.848 0.011 0.048 101.774 619.399 38.982 383.299 0.126 0.126 158.917 (Enter /mnt/data/applications/G09/g09/l716.exe) PT3149.800S 2018-03-19T18:46:59.000+01:00 -18.79704 -18.79017 -18.78252 -18.74548 -14.06395 -14.03910 -10.04285 -9.96497 -9.96136 -9.95697 -9.95394 -9.94729 -9.94086 -9.91494 -9.90724 -9.90650 -9.89834 -9.89471 -9.89242 -9.88533 -1.00714 -0.97346 -0.95445 -0.93449 -0.92086 -0.79268 -0.76817 -0.71385 -0.69671 -0.69518 -0.67266 -0.65902 -0.60671 -0.58689 -0.56660 -0.56113 -0.54456 -0.52905 -0.52290 -0.49455 -0.48242 -0.47068 -0.45603 -0.43457 -0.43072 -0.42070 -0.42048 -0.40574 -0.39607 -0.39209 -0.38819 -0.36592 -0.36171 -0.35680 -0.35105 -0.34790 -0.34481 -0.34286 -0.34169 -0.33387 -0.32862 -0.31855 -0.31800 -0.30983 -0.30510 -0.28212 -0.28109 -0.26988 -0.26935 -0.24681 -0.23508 -0.22810 -0.22461 -0.19877 -0.17229 -0.07336 -0.02645 -0.00175 0.01750 0.04017 0.04828 0.06205 0.07834 0.08649 0.09216 0.09347 0.09580 0.10385 0.10660 0.10857 0.11602 0.12450 0.14129 0.14577 0.14733 0.15840 0.16267 0.16457 0.16626 0.16918 0.17123 0.17822 0.18392 0.18735 0.18793 0.19124 0.19311 0.19421 0.20153 0.20928 0.21585 0.24204 0.24615 0.25011 0.25119 0.25725 0.26281 0.26763 0.27012 0.27137 0.27521 0.28268 0.28275 0.28585 0.28953 0.30033 0.30128 0.30967 0.31084 0.32300 0.32792 0.33215 0.34649 0.35224 0.35278 0.36394 0.36569 0.37596 0.37663 0.38701 0.40301 0.40908 0.41936 0.42184 0.42201 0.43111 0.43718 0.44618 0.45133 0.47226 0.47608 0.48777 0.50132 0.52882 0.53586 0.55344 0.56229 0.57623 0.59060 0.59459 0.60449 0.61757 0.62765 0.64966 0.66695 0.68656 0.70648 0.73335 0.74652 0.76629 0.77221 0.77555 0.81506 0.82168 0.82771 0.85026 0.85335 0.86527 0.86862 0.88268 0.88907 0.90711 0.92972 0.94313 0.94529 0.95683 0.96389 0.99656 1.02250 1.03764 1.04784 1.05316 1.06501 1.06958 1.07486 1.07844 1.08051 1.08080 1.08160 1.08543 1.09137 1.09314 1.11113 1.15407 1.16175 1.19443 1.24731 1.25933 1.27901 1.28294 1.29933 1.34538 1.38621 1.38880 1.48728 1.53486 1.65065 1.71091 1.78922 1.81735 22.28201 22.35793 22.49061 22.49962 22.51067 22.53577 22.57335 22.61864 22.62716 22.63330 22.64000 22.68326 22.73112 22.79325 31.42730 31.53323 41.51421 41.53214 41.56289 41.57778 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 N N 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 H H H H -0.244236 -0.231199 -0.314356 -0.243329 0.020562 -0.387678 0.223652 0.203798 0.505596 -0.512623 -0.341131 -0.440140 -0.241600 -0.245177 -0.402575 -0.685719 -0.682824 -0.220256 0.314122 -0.673528 0.301766 0.247235 0.221683 0.214640 0.214637 0.208345 0.208422 0.207541 0.207500 0.231224 0.231151 0.204377 0.234692 0.234778 0.228600 0.228553 0.304014 0.212328 0.228572 0.228581 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 O O O O N N C C C C C C C C C C C C C C -0.244236 -0.231199 -0.314356 -0.243329 0.020562 -0.083664 0.223652 0.203798 0.505596 -0.210858 -0.093896 -0.218458 0.187678 0.171591 -0.195034 -0.015843 -0.008977 0.236897 0.314122 -0.004046 0.00000 -4.88721026e-02 -1.39641288e+00 2.65768221e-03 3.73255244e+02 1.41995049e+01 1.98848242e+02 1.05094275e-02 4.82803333e-02 1.01774047e+02 -5.0589 -3.3096 -0.0011 -0.0003 0.0007 8.1169 21.5190 32.3097 38.1898 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 21.4887 32.2880 38.0884 53.6988 65.7438 72.6280 90.7740 96.0995 105.4861 114.1894 124.0451 143.8674 154.1207 198.9272 223.4557 229.1506 236.7249 240.9448 246.3384 246.7548 289.5591 307.3124 317.5858 340.6359 368.4499 407.7607 409.6852 467.7102 498.6638 531.8255 583.5741 621.3374 634.5333 635.8211 686.3479 694.1249 744.5695 745.6575 759.5102 793.8154 802.5031 828.7931 829.7305 848.8377 875.2777 899.3290 900.1084 910.4127 945.4570 968.5232 1005.7012 1029.5814 1031.7950 1033.5327 1094.7046 1113.9078 1116.2751 1116.9193 1131.9515 1133.4827 1135.2063 1140.2251 1160.2692 1183.1589 1222.9359 1250.7572 1259.5999 1260.8383 1268.2553 1277.1206 1337.1705 1360.5306 1362.7148 1372.4164 1396.0316 1399.6049 1400.8280 1407.0620 1432.9663 1460.1347 1460.5947 1463.1195 1473.7408 1476.9155 1477.3957 1485.4206 1488.2811 1490.1071 1499.6861 1515.3915 1567.1777 1595.9124 1606.8793 1688.6201 2952.2262 2962.2637 2969.8382 2996.1683 2997.7112 2997.9179 3008.2416 3011.3732 3021.2725 3065.9913 3093.2380 3094.8840 3095.3654 3106.8970 3106.9821 3108.6151 3127.5819 3166.4417 3174.6950 3408.7946 4.0763 4.6513 4.2625 4.4520 2.4673 3.4402 3.6325 2.8962 4.2552 1.7229 1.8081 4.7549 4.5100 4.8258 4.6513 2.6484 4.8641 1.3088 1.2203 1.2152 5.8303 4.3291 4.3690 3.9712 3.5639 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