(Enter /share/apps//g03/l1.exe) Link1: Proceeding to internal job step number 2. ----------------------------------------------------------------- #P Geom=AllCheck Guess=Read SCRF=Check GenChk RB3LYP/LANL2DZ Freq ----------------------------------------------------------------- 1/10=4,29=7,30=1,38=1121,40=1,46=1/1,3,6; 2/15=1,40=1/2; 3/5=6,6=3,11=2,16=1,25=1,30=1,70=2,71=2,74=-5/1,2,3; 4/5=1,7=1,69=2/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=1,31=1/2; 6/22=-1,28=1/1; 7/10=1,25=1,30=1/1,2,3,16; 1/38=1120,46=1/6(3); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; 3/5=6,6=3,11=2,14=-3,16=1,25=1,30=1,70=5,71=2,74=-5/1,2,3; 4/5=5,7=1,16=3,69=2/1; 5/5=2,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10; 10/6=101,13=10,31=1/2; 6/7=2,8=2,9=2,10=2,22=-1,28=1/1; 7/7=1,10=1,30=1/16; 1/38=1120,46=1/6(-8); 7/8=1,25=1,30=1,44=-1/16; 1/10=4,30=1,38=1120,46=1/3; 99//99; Leave Link 1 at Sun Jul 20 15:15:50 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l101.exe) ------- Ag10pyr ------- Redundant internal coordinates taken from checkpoint file: Ag10pyr.chk Charge = 0 Multiplicity = 1 Ag,0,-0.0014283735,-0.0011115279,0.2008106486 Ag,0,0.0013640511,0.0015274777,7.1204396589 Ag,0,1.9960482922,-0.0007130922,4.8925734954 Ag,0,-1.9971802955,0.000276494,4.8913330114 Ag,0,-0.0012354511,-2.0010768296,4.8898855603 Ag,0,1.4005886236,-1.4012110548,2.436617566 Ag,0,-1.4010965703,-1.3999428749,2.4354140636 Ag,0,-1.4008940458,1.4014488448,2.4361701664 Ag,0,1.4007778512,1.4001259637,2.4370501973 Ag,0,-0.0002340928,2.0008903127,4.8905282928 N,0,-0.0000424451,-0.0001861753,-2.2819968361 C,0,-1.168192939,-0.0056303707,-2.9756397003 C,0,1.1684705361,0.0050870445,-2.9750383929 C,0,-1.2118839903,-0.005967561,-4.3810293479 H,0,-2.0793450884,-0.0097768564,-2.3839599309 C,0,1.2128993662,0.0051279188,-4.3804050011 H,0,2.0793237565,0.0093451286,-2.3829019404 C,0,0.0006929464,-0.0005165845,-5.0965572855 H,0,-2.1691446747,-0.0104253538,-4.8932395517 H,0,2.1704298934,0.0094580362,-4.8921120361 H,0,0.0009679992,-0.0006024822,-6.183240663 Recover connectivity data from disk. Isotopes and Nuclear Properties: (Nuclear quadrupole moments (NQMom) in fm**2, nuclear magnetic moments (NMagM) in nuclear magnetons) Atom 1 2 3 4 5 6 7 8 9 10 IAtWgt= 107 107 107 107 107 107 107 107 107 107 AtmWgt= 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 106.9050900 NucSpn= 1 1 1 1 1 1 1 1 1 1 AtZEff=-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000-245.3400000 NQMom= 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 -0.1135700 Atom 11 12 13 14 15 16 17 18 19 20 IAtWgt= 14 12 12 12 1 12 1 12 1 1 AtmWgt= 14.0030740 12.0000000 12.0000000 12.0000000 1.0078250 12.0000000 1.0078250 12.0000000 1.0078250 1.0078250 NucSpn= 2 0 0 0 1 0 1 0 1 1 AtZEff= -4.5500000 -3.6000000 -3.6000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -3.6000000 -1.0000000 -1.0000000 NQMom= 2.0440000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 NMagM= 0.4037610 0.0000000 0.0000000 0.0000000 2.7928460 0.0000000 2.7928460 0.0000000 2.7928460 2.7928460 Atom 21 IAtWgt= 1 AtmWgt= 1.0078250 NucSpn= 1 AtZEff= -1.0000000 NQMom= 0.0000000 NMagM= 2.7928460 Leave Link 101 at Sun Jul 20 15:16:00 2008, MaxMem= 1009254400 cpu: 0.6 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 2.9874 calculate D2E/DX2 analytically ! ! R2 R(1,7) 2.9848 calculate D2E/DX2 analytically ! ! R3 R(1,8) 2.9871 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.9884 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.4828 calculate D2E/DX2 analytically ! ! R6 R(2,3) 2.9903 calculate D2E/DX2 analytically ! ! R7 R(2,4) 2.9938 calculate D2E/DX2 analytically ! ! R8 R(2,5) 2.9976 calculate D2E/DX2 analytically ! ! R9 R(2,10) 2.995 calculate D2E/DX2 analytically ! ! R10 R(3,5) 2.8268 calculate D2E/DX2 analytically ! ! R11 R(3,6) 2.8892 calculate D2E/DX2 analytically ! ! R12 R(3,9) 2.889 calculate D2E/DX2 analytically ! ! R13 R(3,10) 2.8269 calculate D2E/DX2 analytically ! ! R14 R(4,5) 2.8265 calculate D2E/DX2 analytically ! ! R15 R(4,7) 2.8892 calculate D2E/DX2 analytically ! ! R16 R(4,8) 2.8891 calculate D2E/DX2 analytically ! ! R17 R(4,10) 2.8267 calculate D2E/DX2 analytically ! ! R18 R(5,6) 2.8885 calculate D2E/DX2 analytically ! ! R19 R(5,7) 2.8888 calculate D2E/DX2 analytically ! ! R20 R(6,7) 2.8017 calculate D2E/DX2 analytically ! ! R21 R(6,9) 2.8013 calculate D2E/DX2 analytically ! ! R22 R(7,8) 2.8014 calculate D2E/DX2 analytically ! ! R23 R(8,9) 2.8017 calculate D2E/DX2 analytically ! ! R24 R(8,10) 2.8888 calculate D2E/DX2 analytically ! ! R25 R(9,10) 2.8885 calculate D2E/DX2 analytically ! ! R26 R(11,12) 1.3586 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.3586 calculate D2E/DX2 analytically ! ! R28 R(12,14) 1.4061 calculate D2E/DX2 analytically ! ! R29 R(12,15) 1.0864 calculate D2E/DX2 analytically ! ! R30 R(13,16) 1.4061 calculate D2E/DX2 analytically ! ! R31 R(13,17) 1.0864 calculate D2E/DX2 analytically ! ! R32 R(14,18) 1.408 calculate D2E/DX2 analytically ! ! R33 R(14,19) 1.0857 calculate D2E/DX2 analytically ! ! R34 R(16,18) 1.408 calculate D2E/DX2 analytically ! ! R35 R(16,20) 1.0857 calculate D2E/DX2 analytically ! ! R36 R(18,21) 1.0867 calculate D2E/DX2 analytically ! ! A1 A(6,1,8) 83.1002 calculate D2E/DX2 analytically ! ! A2 A(6,1,11) 138.4447 calculate D2E/DX2 analytically ! ! A3 A(7,1,9) 83.0819 calculate D2E/DX2 analytically ! ! A4 A(7,1,11) 138.5114 calculate D2E/DX2 analytically ! ! A5 A(8,1,11) 138.455 calculate D2E/DX2 analytically ! ! A6 A(9,1,11) 138.4066 calculate D2E/DX2 analytically ! ! A7 A(3,2,4) 83.7175 calculate D2E/DX2 analytically ! ! A8 A(5,2,10) 83.7974 calculate D2E/DX2 analytically ! ! A9 A(2,3,6) 119.7478 calculate D2E/DX2 analytically ! ! A10 A(2,3,9) 119.6981 calculate D2E/DX2 analytically ! ! A11 A(5,3,9) 101.3463 calculate D2E/DX2 analytically ! ! A12 A(5,3,10) 90.1204 calculate D2E/DX2 analytically ! ! A13 A(6,3,10) 101.365 calculate D2E/DX2 analytically ! ! A14 A(2,4,7) 119.6949 calculate D2E/DX2 analytically ! ! A15 A(2,4,8) 119.6538 calculate D2E/DX2 analytically ! ! A16 A(5,4,8) 101.3747 calculate D2E/DX2 analytically ! ! A17 A(5,4,10) 90.1301 calculate D2E/DX2 analytically ! ! A18 A(7,4,10) 101.3623 calculate D2E/DX2 analytically ! ! A19 A(2,5,6) 119.5264 calculate D2E/DX2 analytically ! ! A20 A(2,5,7) 119.5791 calculate D2E/DX2 analytically ! ! A21 A(3,5,4) 89.8783 calculate D2E/DX2 analytically ! ! A22 A(3,5,7) 101.2994 calculate D2E/DX2 analytically ! ! A23 A(4,5,6) 101.3085 calculate D2E/DX2 analytically ! ! A24 A(1,6,3) 120.379 calculate D2E/DX2 analytically ! ! A25 A(1,6,5) 120.3449 calculate D2E/DX2 analytically ! ! A26 A(3,6,7) 101.9022 calculate D2E/DX2 analytically ! ! A27 A(5,6,9) 101.9803 calculate D2E/DX2 analytically ! ! A28 A(7,6,9) 89.9779 calculate D2E/DX2 analytically ! ! A29 A(1,7,4) 120.3979 calculate D2E/DX2 analytically ! ! A30 A(1,7,5) 120.4225 calculate D2E/DX2 analytically ! ! A31 A(4,7,6) 101.8979 calculate D2E/DX2 analytically ! ! A32 A(5,7,8) 101.9949 calculate D2E/DX2 analytically ! ! A33 A(6,7,8) 90.0218 calculate D2E/DX2 analytically ! ! A34 A(1,8,4) 120.3266 calculate D2E/DX2 analytically ! ! A35 A(1,8,10) 120.4031 calculate D2E/DX2 analytically ! ! A36 A(4,8,9) 101.8821 calculate D2E/DX2 analytically ! ! A37 A(7,8,9) 89.9771 calculate D2E/DX2 analytically ! ! A38 A(7,8,10) 101.9918 calculate D2E/DX2 analytically ! ! A39 A(1,9,3) 120.3548 calculate D2E/DX2 analytically ! ! A40 A(1,9,10) 120.3681 calculate D2E/DX2 analytically ! ! A41 A(3,9,8) 101.9199 calculate D2E/DX2 analytically ! ! A42 A(6,9,8) 90.0232 calculate D2E/DX2 analytically ! ! A43 A(6,9,10) 102.0101 calculate D2E/DX2 analytically ! ! A44 A(2,10,8) 119.6245 calculate D2E/DX2 analytically ! ! A45 A(2,10,9) 119.5587 calculate D2E/DX2 analytically ! ! A46 A(3,10,4) 89.8712 calculate D2E/DX2 analytically ! ! A47 A(3,10,8) 101.308 calculate D2E/DX2 analytically ! ! A48 A(4,10,9) 101.2853 calculate D2E/DX2 analytically ! ! A49 A(1,11,12) 120.6693 calculate D2E/DX2 analytically ! ! A50 A(1,11,13) 120.7039 calculate D2E/DX2 analytically ! ! A51 A(12,11,13) 118.6268 calculate D2E/DX2 analytically ! ! A52 A(11,12,14) 122.4821 calculate D2E/DX2 analytically ! ! A53 A(11,12,15) 116.3002 calculate D2E/DX2 analytically ! ! A54 A(14,12,15) 121.2177 calculate D2E/DX2 analytically ! ! A55 A(11,13,16) 122.4825 calculate D2E/DX2 analytically ! ! A56 A(11,13,17) 116.301 calculate D2E/DX2 analytically ! ! A57 A(16,13,17) 121.2165 calculate D2E/DX2 analytically ! ! A58 A(12,14,18) 118.7634 calculate D2E/DX2 analytically ! ! A59 A(12,14,19) 119.9307 calculate D2E/DX2 analytically ! ! A60 A(18,14,19) 121.3058 calculate D2E/DX2 analytically ! ! A61 A(13,16,18) 118.7629 calculate D2E/DX2 analytically ! ! A62 A(13,16,20) 119.9306 calculate D2E/DX2 analytically ! ! A63 A(18,16,20) 121.3064 calculate D2E/DX2 analytically ! ! A64 A(14,18,16) 118.8822 calculate D2E/DX2 analytically ! ! A65 A(14,18,21) 120.5586 calculate D2E/DX2 analytically ! ! A66 A(16,18,21) 120.5592 calculate D2E/DX2 analytically ! ! D1 D(8,1,6,3) -34.4302 calculate D2E/DX2 analytically ! ! D2 D(8,1,6,5) 34.6548 calculate D2E/DX2 analytically ! ! D3 D(11,1,6,3) 145.4445 calculate D2E/DX2 analytically ! ! D4 D(11,1,6,5) -145.4705 calculate D2E/DX2 analytically ! ! D5 D(9,1,7,4) 34.5093 calculate D2E/DX2 analytically ! ! D6 D(9,1,7,5) -34.6038 calculate D2E/DX2 analytically ! ! D7 D(11,1,7,4) -145.5038 calculate D2E/DX2 analytically ! ! D8 D(11,1,7,5) 145.3831 calculate D2E/DX2 analytically ! ! D9 D(6,1,8,4) -34.5497 calculate D2E/DX2 analytically ! ! D10 D(6,1,8,10) 34.5346 calculate D2E/DX2 analytically ! ! D11 D(11,1,8,4) 145.5757 calculate D2E/DX2 analytically ! ! D12 D(11,1,8,10) -145.3401 calculate D2E/DX2 analytically ! ! D13 D(7,1,9,3) 34.4881 calculate D2E/DX2 analytically ! ! D14 D(7,1,9,10) -34.6049 calculate D2E/DX2 analytically ! ! D15 D(11,1,9,3) -145.4988 calculate D2E/DX2 analytically ! ! D16 D(11,1,9,10) 145.4081 calculate D2E/DX2 analytically ! ! D17 D(6,1,11,12) 134.8021 calculate D2E/DX2 analytically ! ! D18 D(6,1,11,13) -45.1642 calculate D2E/DX2 analytically ! ! D19 D(7,1,11,12) 44.7117 calculate D2E/DX2 analytically ! ! D20 D(7,1,11,13) -135.2546 calculate D2E/DX2 analytically ! ! D21 D(8,1,11,12) -45.3855 calculate D2E/DX2 analytically ! ! D22 D(8,1,11,13) 134.6482 calculate D2E/DX2 analytically ! ! D23 D(9,1,11,12) -135.3079 calculate D2E/DX2 analytically ! ! D24 D(9,1,11,13) 44.7258 calculate D2E/DX2 analytically ! ! D25 D(4,2,3,6) -33.8897 calculate D2E/DX2 analytically ! ! D26 D(4,2,3,9) 33.981 calculate D2E/DX2 analytically ! ! D27 D(3,2,4,7) 33.8541 calculate D2E/DX2 analytically ! ! D28 D(3,2,4,8) -33.9804 calculate D2E/DX2 analytically ! ! D29 D(10,2,5,6) 33.9593 calculate D2E/DX2 analytically ! ! D30 D(10,2,5,7) -33.8025 calculate D2E/DX2 analytically ! ! D31 D(5,2,10,8) 33.8343 calculate D2E/DX2 analytically ! ! D32 D(5,2,10,9) -33.958 calculate D2E/DX2 analytically ! ! D33 D(9,3,5,4) -60.1516 calculate D2E/DX2 analytically ! ! D34 D(9,3,5,7) -0.0974 calculate D2E/DX2 analytically ! ! D35 D(10,3,5,4) -0.0708 calculate D2E/DX2 analytically ! ! D36 D(10,3,5,7) 59.9834 calculate D2E/DX2 analytically ! ! D37 D(2,3,6,1) 89.4837 calculate D2E/DX2 analytically ! ! D38 D(2,3,6,7) 25.1433 calculate D2E/DX2 analytically ! ! D39 D(10,3,6,1) 25.4925 calculate D2E/DX2 analytically ! ! D40 D(10,3,6,7) -38.8479 calculate D2E/DX2 analytically ! ! D41 D(2,3,9,1) -89.5798 calculate D2E/DX2 analytically ! ! D42 D(2,3,9,8) -25.183 calculate D2E/DX2 analytically ! ! D43 D(5,3,9,1) -25.5236 calculate D2E/DX2 analytically ! ! D44 D(5,3,9,8) 38.8732 calculate D2E/DX2 analytically ! ! D45 D(5,3,10,4) 0.0708 calculate D2E/DX2 analytically ! ! D46 D(5,3,10,8) -59.9761 calculate D2E/DX2 analytically ! ! D47 D(6,3,10,4) 60.1492 calculate D2E/DX2 analytically ! ! D48 D(6,3,10,8) 0.1023 calculate D2E/DX2 analytically ! ! D49 D(8,4,5,3) 60.1598 calculate D2E/DX2 analytically ! ! D50 D(8,4,5,6) 0.1044 calculate D2E/DX2 analytically ! ! D51 D(10,4,5,3) 0.0708 calculate D2E/DX2 analytically ! ! D52 D(10,4,5,6) -59.9846 calculate D2E/DX2 analytically ! ! D53 D(2,4,7,1) -89.505 calculate D2E/DX2 analytically ! ! D54 D(2,4,7,6) -25.059 calculate D2E/DX2 analytically ! ! D55 D(10,4,7,1) -25.5608 calculate D2E/DX2 analytically ! ! D56 D(10,4,7,6) 38.8852 calculate D2E/DX2 analytically ! ! D57 D(2,4,8,1) 89.6041 calculate D2E/DX2 analytically ! ! D58 D(2,4,8,9) 25.1713 calculate D2E/DX2 analytically ! ! D59 D(5,4,8,1) 25.5787 calculate D2E/DX2 analytically ! ! D60 D(5,4,8,9) -38.8541 calculate D2E/DX2 analytically ! ! D61 D(5,4,10,3) -0.0708 calculate D2E/DX2 analytically ! ! D62 D(5,4,10,9) 59.9782 calculate D2E/DX2 analytically ! ! D63 D(7,4,10,3) -60.163 calculate D2E/DX2 analytically ! ! D64 D(7,4,10,9) -0.114 calculate D2E/DX2 analytically ! ! D65 D(2,5,6,1) -89.6357 calculate D2E/DX2 analytically ! ! D66 D(2,5,6,9) -25.1514 calculate D2E/DX2 analytically ! ! D67 D(4,5,6,1) -25.7946 calculate D2E/DX2 analytically ! ! D68 D(4,5,6,9) 38.6897 calculate D2E/DX2 analytically ! ! D69 D(2,5,7,1) 89.513 calculate D2E/DX2 analytically ! ! D70 D(2,5,7,8) 25.0214 calculate D2E/DX2 analytically ! ! D71 D(3,5,7,1) 25.7753 calculate D2E/DX2 analytically ! ! D72 D(3,5,7,8) -38.7163 calculate D2E/DX2 analytically ! ! D73 D(3,6,7,4) -0.0192 calculate D2E/DX2 analytically ! ! D74 D(3,6,7,8) 60.2835 calculate D2E/DX2 analytically ! ! D75 D(9,6,7,4) -60.3092 calculate D2E/DX2 analytically ! ! D76 D(9,6,7,8) -0.0066 calculate D2E/DX2 analytically ! ! D77 D(5,6,9,8) -60.2755 calculate D2E/DX2 analytically ! ! D78 D(5,6,9,10) 0.0131 calculate D2E/DX2 analytically ! ! D79 D(7,6,9,8) 0.0066 calculate D2E/DX2 analytically ! ! D80 D(7,6,9,10) 60.2953 calculate D2E/DX2 analytically ! ! D81 D(5,7,8,9) 60.2854 calculate D2E/DX2 analytically ! ! D82 D(5,7,8,10) 0.0169 calculate D2E/DX2 analytically ! ! D83 D(6,7,8,9) 0.0066 calculate D2E/DX2 analytically ! ! D84 D(6,7,8,10) -60.2619 calculate D2E/DX2 analytically ! ! D85 D(4,8,9,3) -0.0156 calculate D2E/DX2 analytically ! ! D86 D(4,8,9,6) 60.2922 calculate D2E/DX2 analytically ! ! D87 D(7,8,9,3) -60.3144 calculate D2E/DX2 analytically ! ! D88 D(7,8,9,6) -0.0066 calculate D2E/DX2 analytically ! ! D89 D(1,8,10,2) -89.489 calculate D2E/DX2 analytically ! ! D90 D(1,8,10,3) -25.7127 calculate D2E/DX2 analytically ! ! D91 D(7,8,10,2) -25.0912 calculate D2E/DX2 analytically ! ! D92 D(7,8,10,3) 38.6851 calculate D2E/DX2 analytically ! ! D93 D(1,9,10,2) 89.6172 calculate D2E/DX2 analytically ! ! D94 D(1,9,10,4) 25.7538 calculate D2E/DX2 analytically ! ! D95 D(6,9,10,2) 25.1573 calculate D2E/DX2 analytically ! ! D96 D(6,9,10,4) -38.7061 calculate D2E/DX2 analytically ! ! D97 D(1,11,12,14) -179.9689 calculate D2E/DX2 analytically ! ! D98 D(1,11,12,15) 0.0305 calculate D2E/DX2 analytically ! ! D99 D(13,11,12,14) -0.0018 calculate D2E/DX2 analytically ! ! D100 D(13,11,12,15) 179.9976 calculate D2E/DX2 analytically ! ! D101 D(1,11,13,16) 179.9676 calculate D2E/DX2 analytically ! ! D102 D(1,11,13,17) -0.0334 calculate D2E/DX2 analytically ! ! D103 D(12,11,13,16) 0.0006 calculate D2E/DX2 analytically ! ! D104 D(12,11,13,17) 179.9996 calculate D2E/DX2 analytically ! ! D105 D(11,12,14,18) 0.0028 calculate D2E/DX2 analytically ! ! D106 D(11,12,14,19) 179.9999 calculate D2E/DX2 analytically ! ! D107 D(15,12,14,18) -179.9966 calculate D2E/DX2 analytically ! ! D108 D(15,12,14,19) 0.0005 calculate D2E/DX2 analytically ! ! D109 D(11,13,16,18) -0.0004 calculate D2E/DX2 analytically ! ! D110 D(11,13,16,20) 179.9998 calculate D2E/DX2 analytically ! ! D111 D(17,13,16,18) -179.9994 calculate D2E/DX2 analytically ! ! D112 D(17,13,16,20) 0.0009 calculate D2E/DX2 analytically ! ! D113 D(12,14,18,16) -0.0025 calculate D2E/DX2 analytically ! ! D114 D(12,14,18,21) -179.9988 calculate D2E/DX2 analytically ! ! D115 D(19,14,18,16) -179.9995 calculate D2E/DX2 analytically ! ! D116 D(19,14,18,21) 0.0042 calculate D2E/DX2 analytically ! ! D117 D(13,16,18,14) 0.0014 calculate D2E/DX2 analytically ! ! D118 D(13,16,18,21) 179.9976 calculate D2E/DX2 analytically ! ! D119 D(20,16,18,14) -179.9989 calculate D2E/DX2 analytically ! ! D120 D(20,16,18,21) -0.0026 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Leave Link 103 at Sun Jul 20 15:16:11 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 Differentiate once with respect to electric field. Nuclear step= 0.001000 Angstroms, electric field step= 0.001890 atomic units. Leave Link 106 at Sun Jul 20 15:16:23 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l202.exe) Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 47 0 -0.001428 -0.001112 0.200811 2 47 0 0.001364 0.001527 7.120440 3 47 0 1.996048 -0.000713 4.892573 4 47 0 -1.997180 0.000276 4.891333 5 47 0 -0.001235 -2.001077 4.889886 6 47 0 1.400589 -1.401211 2.436618 7 47 0 -1.401097 -1.399943 2.435414 8 47 0 -1.400894 1.401449 2.436170 9 47 0 1.400778 1.400126 2.437050 10 47 0 -0.000234 2.000890 4.890528 11 7 0 -0.000042 -0.000186 -2.281997 12 6 0 -1.168193 -0.005630 -2.975640 13 6 0 1.168471 0.005087 -2.975038 14 6 0 -1.211884 -0.005968 -4.381029 15 1 0 -2.079345 -0.009777 -2.383960 16 6 0 1.212899 0.005128 -4.380405 17 1 0 2.079324 0.009345 -2.382902 18 6 0 0.000693 -0.000517 -5.096557 19 1 0 -2.169145 -0.010425 -4.893240 20 1 0 2.170430 0.009458 -4.892112 21 1 0 0.000968 -0.000602 -6.183241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Ag 0.000000 2 Ag 6.919630 0.000000 3 Ag 5.099270 2.990344 0.000000 4 Ag 5.097453 2.993843 3.993229 0.000000 5 Ag 5.097773 2.997633 2.826766 2.826520 0.000000 6 Ag 2.987434 5.085636 2.889236 4.419800 2.888507 7 Ag 2.984837 5.087286 4.419963 2.889198 2.888841 8 Ag 2.987057 5.086107 4.420316 2.889060 4.422323 9 Ag 2.988380 5.084149 2.888995 4.419186 4.421563 10 Ag 5.099163 2.994989 2.826935 2.826703 4.001967 11 N 2.482808 9.402437 7.447069 7.446155 7.445768 12 C 3.383962 10.163598 8.480638 7.910532 8.198176 13 C 3.384482 10.162718 7.911020 8.479456 8.200606 14 C 4.739038 11.565285 9.812776 9.305559 9.560125 15 H 3.316452 9.729496 8.340075 7.275764 7.822573 16 C 4.739427 11.564483 9.305992 9.811715 9.562284 17 H 3.317410 9.727871 7.275959 8.338613 7.827130 18 C 5.297368 12.216997 10.186470 10.185747 10.184856 19 H 5.536102 12.208183 10.635369 9.786089 10.216265 20 H 5.536690 12.206814 9.786245 10.634136 10.219876 21 H 6.384052 13.303680 11.254066 11.253390 11.252379 6 7 8 9 10 6 Ag 0.000000 7 Ag 2.801686 0.000000 8 Ag 3.962727 2.801392 0.000000 9 Ag 2.801337 3.961173 2.801672 0.000000 10 Ag 4.422474 4.422179 2.888780 2.888478 0.000000 11 N 5.117613 5.116272 5.117428 5.117868 7.446437 12 C 6.151326 5.592661 5.596580 6.154102 8.201637 13 C 5.596211 6.152217 6.150824 5.593818 8.198551 14 C 7.433171 6.960091 6.963530 7.435678 9.563334 15 H 6.106062 5.061516 5.068087 6.110746 7.828388 16 C 6.963104 7.433881 7.432854 6.961251 9.560594 17 H 5.067358 6.108649 6.105188 5.062276 7.822634 18 C 7.789119 7.788068 7.789219 7.789562 10.185652 19 H 8.270676 7.498655 7.503589 8.274488 10.221139 20 H 7.502861 8.272536 8.270170 7.499529 10.216537 21 H 8.844354 8.843367 8.844502 8.844825 11.253192 11 12 13 14 15 11 N 0.000000 12 C 1.358582 0.000000 13 C 1.358586 2.336688 0.000000 14 C 2.423743 1.406069 2.764601 0.000000 15 H 2.081823 1.086416 3.301197 2.177335 0.000000 16 C 2.423752 2.764612 1.406069 2.424809 3.850310 17 H 2.081835 3.301201 1.086415 3.850298 4.158713 18 C 2.814561 2.421696 2.421689 1.407961 3.418308 19 H 3.394657 2.163127 3.849599 1.085692 2.510886 20 H 3.394664 3.849610 2.163126 3.420744 4.934753 21 H 3.901244 3.414040 3.414038 2.172327 4.331549 16 17 18 19 20 16 C 0.000000 17 H 2.177321 0.000000 18 C 1.407960 3.418293 0.000000 19 H 3.420740 4.934741 2.179365 0.000000 20 H 1.085692 2.510864 2.179370 4.339620 0.000000 21 H 2.172332 4.331540 1.086683 2.524597 2.524615 21 21 H 0.000000 Symmetry turned off by external request. Stoichiometry C5H5Ag10N Framework group C1[X(C5H5Ag10N)] Deg. of freedom 57 Full point group C1 Rotational constants (GHZ): 0.1455263 0.0526718 0.0522217 Leave Link 202 at Sun Jul 20 15:16:34 2008, MaxMem= 1009254400 cpu: 0.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745048237 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 15:16:45 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) 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= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 15:17:12 2008, MaxMem= 1009254400 cpu: 63.9 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. Leave Link 303 at Sun Jul 20 15:17:23 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the checkpoint file: Ag10pyr.chk Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Jul 20 15:17:34 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 625319 IEndB= 625319 NGot=1009254400 MDV=1008738442 LenX=1008738442 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564681968 DIIS: error= 4.76D-09 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564681968 IErMin= 1 ErrMin= 4.76D-09 ErrMax= 4.76D-09 EMaxC= 1.00D-01 BMatC= 5.85D-15 BMatP= 5.85D-15 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.95D-09 MaxDP=5.73D-08 OVMax= 1.72D-07 SCF Done: E(RB+HF-LYP) = -1706.29564682 A.U. after 1 cycles Convg = 0.1952D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514686770D+02 PE=-1.023204255457D+04 EE= 4.477920934250D+03 Leave Link 502 at Sun Jul 20 15:18:32 2008, MaxMem= 1009254400 cpu: 187.0 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031877D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44882860D-01 Leave Link 801 at Sun Jul 20 15:18:46 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun Jul 20 15:19:27 2008, MaxMem= 1009254400 cpu: 105.3 (Enter /share/apps//g03/l1102.exe) Use density number 0. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jul 20 15:19:39 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Jul 20 15:35:54 2008, MaxMem= 1009254400 cpu: 3832.4 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. DoAtom=TTTTTTTTTTTTTTTTTTTTT Direct CPHF calculation. Solving linear equations simultaneously. 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. MDV= 1009254209 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 66 IRICut= 66 DoRegI=T DoRafI=T ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. There are 66 degrees of freedom in the 1st order CPHF. 66 vectors were produced by pass 0. AX will form 66 AO Fock derivatives at one time. 63 vectors were produced by pass 1. 63 vectors were produced by pass 2. 63 vectors were produced by pass 3. 63 vectors were produced by pass 4. 60 vectors were produced by pass 5. 36 vectors were produced by pass 6. 6 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. Inv2: IOpt= 1 Iter= 1 AM= 3.51D-15 Conv= 1.00D-12. Inverted reduced A of dimension 426 with in-core refinement. Isotropic polarizability for W= 0.000000 498.09 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jul 20 16:14:26 2008, MaxMem= 1009254400 cpu: 8942.6 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37983 -10.26557 -10.26556 -10.24990 -10.24091 Alpha occ. eigenvalues -- -10.24089 -3.60220 -3.60205 -3.60204 -3.60189 Alpha occ. eigenvalues -- -3.60172 -3.60165 -3.60150 -3.60144 -3.58410 Alpha occ. eigenvalues -- -3.57530 -2.24284 -2.24225 -2.24225 -2.24224 Alpha occ. eigenvalues -- -2.24215 -2.24177 -2.24172 -2.24109 -2.24071 Alpha occ. eigenvalues -- -2.24031 -2.24028 -2.23995 -2.23966 -2.23941 Alpha occ. eigenvalues -- -2.23937 -2.23935 -2.23907 -2.23900 -2.23896 Alpha occ. eigenvalues -- -2.23873 -2.23861 -2.23854 -2.23843 -2.23834 Alpha occ. eigenvalues -- -2.22275 -2.22237 -2.22104 -2.21390 -2.21258 Alpha occ. eigenvalues -- -2.21255 -0.98558 -0.84018 -0.80081 -0.66787 Alpha occ. eigenvalues -- -0.66353 -0.56439 -0.51697 -0.50576 -0.46911 Alpha occ. eigenvalues -- -0.44384 -0.43231 -0.40197 -0.36734 -0.36613 Alpha occ. eigenvalues -- -0.36563 -0.36448 -0.36191 -0.36003 -0.35999 Alpha occ. eigenvalues -- -0.35596 -0.35494 -0.35489 -0.35439 -0.35393 Alpha occ. eigenvalues -- -0.35120 -0.35111 -0.34352 -0.34333 -0.33875 Alpha occ. eigenvalues -- -0.33867 -0.33768 -0.33417 -0.33269 -0.33267 Alpha occ. eigenvalues -- -0.33242 -0.32918 -0.32824 -0.32746 -0.32403 Alpha occ. eigenvalues -- -0.32379 -0.32132 -0.31728 -0.31674 -0.31254 Alpha occ. eigenvalues -- -0.31171 -0.31146 -0.30932 -0.30915 -0.30899 Alpha occ. eigenvalues -- -0.30720 -0.30480 -0.30219 -0.30210 -0.30116 Alpha occ. eigenvalues -- -0.30044 -0.29908 -0.29902 -0.29641 -0.29470 Alpha occ. eigenvalues -- -0.29362 -0.29355 -0.29299 -0.29038 -0.28950 Alpha occ. eigenvalues -- -0.28924 -0.27573 -0.21900 -0.19404 -0.19386 Alpha occ. eigenvalues -- -0.13404 Alpha virt. eigenvalues -- -0.08916 -0.08869 -0.07546 -0.07513 -0.06704 Alpha virt. eigenvalues -- -0.05165 -0.04811 -0.02844 -0.00892 -0.00617 Alpha virt. eigenvalues -- 0.00089 0.00670 0.00688 0.01462 0.01525 Alpha virt. eigenvalues -- 0.01757 0.01999 0.02014 0.03536 0.04240 Alpha virt. eigenvalues -- 0.04950 0.05049 0.05275 0.05843 0.06220 Alpha virt. eigenvalues -- 0.06361 0.06417 0.06762 0.07148 0.07623 Alpha virt. eigenvalues -- 0.07930 0.07948 0.08170 0.08364 0.08625 Alpha virt. eigenvalues -- 0.09589 0.09778 0.09937 0.10016 0.10046 Alpha virt. eigenvalues -- 0.10349 0.10429 0.10942 0.10969 0.11652 Alpha virt. eigenvalues -- 0.11794 0.12094 0.12163 0.12188 0.12299 Alpha virt. eigenvalues -- 0.13651 0.13681 0.15778 0.16214 0.16767 Alpha virt. eigenvalues -- 0.19885 0.21075 0.21249 0.21329 0.21553 Alpha virt. eigenvalues -- 0.21672 0.21764 0.23984 0.24625 0.25630 Alpha virt. eigenvalues -- 0.25764 0.26111 0.27195 0.27484 0.28512 Alpha virt. eigenvalues -- 0.28701 0.30053 0.30097 0.30796 0.31646 Alpha virt. eigenvalues -- 0.32061 0.32973 0.34497 0.34794 0.35379 Alpha virt. eigenvalues -- 0.36586 0.37028 0.37685 0.38980 0.40922 Alpha virt. eigenvalues -- 0.42081 0.43031 0.44334 0.45500 0.47381 Alpha virt. eigenvalues -- 0.53073 0.54771 0.55199 0.56760 0.56989 Alpha virt. eigenvalues -- 0.57155 0.57400 0.57995 0.58717 0.58770 Alpha virt. eigenvalues -- 0.59854 0.61032 0.62723 0.63451 0.66778 Alpha virt. eigenvalues -- 0.67062 0.67368 0.67415 0.67471 0.67745 Alpha virt. eigenvalues -- 0.67890 0.68722 0.71430 0.72308 0.72706 Alpha virt. eigenvalues -- 0.73495 0.74235 0.74252 0.74976 0.76640 Alpha virt. eigenvalues -- 0.76656 0.76730 0.79799 0.82918 0.86140 Alpha virt. eigenvalues -- 0.88183 0.89606 0.89609 0.90361 0.92015 Alpha virt. eigenvalues -- 0.92934 0.94184 0.94374 0.94880 0.94951 Alpha virt. eigenvalues -- 1.00591 1.00660 1.03043 1.04124 1.04561 Alpha virt. eigenvalues -- 1.06306 1.06545 1.08507 1.08747 1.08946 Alpha virt. eigenvalues -- 1.09592 1.12233 1.12378 1.12990 1.13200 Alpha virt. eigenvalues -- 1.13331 1.14217 1.19710 1.20959 1.21192 Alpha virt. eigenvalues -- 1.38338 1.45152 1.51882 1.59053 1.65568 Alpha virt. eigenvalues -- 1.67165 1.82796 1.83369 2.60541 2.81341 Alpha virt. eigenvalues -- 2.83626 3.42040 3.92853 Molecular Orbital Coefficients 112 113 114 115 116 O O O O O EIGENVALUES -- -0.27573 -0.21900 -0.19404 -0.19386 -0.13404 1 1 Ag 1S 0.00073 0.00036 0.00000 0.00000 0.00748 2 2S -0.17974 -0.21783 -0.00004 -0.00002 0.31650 3 3S -0.07815 -0.02846 0.00012 0.00010 0.06733 4 4PX 0.00003 -0.00003 0.02490 0.00117 0.00013 5 4PY 0.00002 -0.00002 -0.00113 0.02412 0.00010 6 4PZ -0.03226 0.04763 0.00002 0.00001 -0.03188 7 5PX -0.00004 0.00004 -0.04961 -0.00233 -0.00020 8 5PY -0.00003 0.00003 0.00221 -0.04728 -0.00015 9 5PZ 0.05162 -0.06712 -0.00002 -0.00001 0.03350 10 6PX -0.00004 0.00002 0.00259 0.00012 -0.00025 11 6PY 0.00004 -0.00002 -0.00025 0.00556 -0.00008 12 6PZ -0.01229 0.00564 0.00005 0.00004 -0.04735 13 7D 0 0.65402 -0.07602 -0.00015 -0.00014 0.08458 14 7D+1 -0.00098 0.00000 0.09938 0.00464 0.00014 15 7D-1 -0.00071 -0.00001 -0.00474 0.10067 0.00012 16 7D+2 -0.00964 0.00460 0.00003 -0.00003 -0.00387 17 7D-2 -0.00007 0.00007 0.00003 0.00003 -0.00006 18 8D 0 0.18562 -0.02172 -0.00005 -0.00004 0.02198 19 8D+1 -0.00025 0.00001 0.03019 0.00141 0.00003 20 8D-1 -0.00018 0.00001 -0.00144 0.03072 0.00003 21 8D+2 -0.00159 0.00022 0.00001 -0.00001 0.00078 22 8D-2 -0.00001 0.00001 0.00000 0.00000 0.00000 23 2 Ag 1S -0.00027 -0.00006 0.00000 0.00000 0.01184 24 2S 0.01660 0.27969 0.00007 0.00006 0.39244 25 3S 0.01693 0.07108 -0.00006 -0.00006 0.21566 26 4PX 0.00000 -0.00002 0.02273 0.00107 -0.00010 27 4PY 0.00000 -0.00001 -0.00107 0.02290 -0.00007 28 4PZ 0.00323 0.03040 -0.00001 -0.00001 -0.00525 29 5PX 0.00001 0.00000 -0.04205 -0.00198 0.00009 30 5PY 0.00000 0.00000 0.00198 -0.04237 0.00007 31 5PZ -0.00842 -0.03135 0.00003 0.00003 0.04652 32 6PX 0.00001 0.00000 0.00155 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1.99842 51 5PX 0.06769 52 5PY 0.10794 53 5PZ 0.17277 54 6PX -0.00266 55 6PY -0.00376 56 6PZ 0.00195 57 7D 0 1.67453 58 7D+1 1.68799 59 7D-1 1.67346 60 7D+2 1.68781 61 7D-2 1.67605 62 8D 0 0.29321 63 8D+1 0.29435 64 8D-1 0.29526 65 8D+2 0.29870 66 8D-2 0.29182 67 4 Ag 1S 1.98775 68 2S 0.67418 69 3S 0.10184 70 4PX 1.99804 71 4PY 1.99805 72 4PZ 1.99842 73 5PX 0.06765 74 5PY 0.10797 75 5PZ 0.17178 76 6PX -0.00253 77 6PY -0.00376 78 6PZ 0.00235 79 7D 0 1.67456 80 7D+1 1.68802 81 7D-1 1.67344 82 7D+2 1.68781 83 7D-2 1.67603 84 8D 0 0.29323 85 8D+1 0.29437 86 8D-1 0.29529 87 8D+2 0.29871 88 8D-2 0.29183 89 5 Ag 1S 1.98775 90 2S 0.67615 91 3S 0.10607 92 4PX 1.99804 93 4PY 1.99804 94 4PZ 1.99842 95 5PX 0.10689 96 5PY 0.06809 97 5PZ 0.17198 98 6PX -0.00336 99 6PY -0.00352 100 6PZ -0.00196 101 7D 0 1.67444 102 7D+1 1.67340 103 7D-1 1.68802 104 7D+2 1.68782 105 7D-2 1.67586 106 8D 0 0.29328 107 8D+1 0.29524 108 8D-1 0.29438 109 8D+2 0.29873 110 8D-2 0.29183 111 6 Ag 1S 1.98733 112 2S 0.67854 113 3S 0.08329 114 4PX 1.99804 115 4PY 1.99804 116 4PZ 1.99849 117 5PX 0.09120 118 5PY 0.09110 119 5PZ 0.18647 120 6PX -0.00401 121 6PY -0.00287 122 6PZ 0.00370 123 7D 0 1.67290 124 7D+1 1.67967 125 7D-1 1.67970 126 7D+2 1.67546 127 7D-2 1.68800 128 8D 0 0.29365 129 8D+1 0.29475 130 8D-1 0.29465 131 8D+2 0.29152 132 8D-2 0.29820 133 7 Ag 1S 1.98733 134 2S 0.67824 135 3S 0.08220 136 4PX 1.99804 137 4PY 1.99804 138 4PZ 1.99849 139 5PX 0.09112 140 5PY 0.09115 141 5PZ 0.18719 142 6PX -0.00409 143 6PY -0.00284 144 6PZ 0.00364 145 7D 0 1.67288 146 7D+1 1.67965 147 7D-1 1.67970 148 7D+2 1.67546 149 7D-2 1.68799 150 8D 0 0.29363 151 8D+1 0.29475 152 8D-1 0.29463 153 8D+2 0.29152 154 8D-2 0.29819 155 8 Ag 1S 1.98733 156 2S 0.67846 157 3S 0.08320 158 4PX 1.99804 159 4PY 1.99804 160 4PZ 1.99849 161 5PX 0.09111 162 5PY 0.09118 163 5PZ 0.18660 164 6PX -0.00409 165 6PY -0.00281 166 6PZ 0.00349 167 7D 0 1.67290 168 7D+1 1.67964 169 7D-1 1.67973 170 7D+2 1.67546 171 7D-2 1.68800 172 8D 0 0.29364 173 8D+1 0.29477 174 8D-1 0.29462 175 8D+2 0.29152 176 8D-2 0.29820 177 9 Ag 1S 1.98733 178 2S 0.67877 179 3S 0.08307 180 4PX 1.99804 181 4PY 1.99804 182 4PZ 1.99849 183 5PX 0.09117 184 5PY 0.09120 185 5PZ 0.18603 186 6PX -0.00401 187 6PY -0.00278 188 6PZ 0.00395 189 7D 0 1.67290 190 7D+1 1.67966 191 7D-1 1.67970 192 7D+2 1.67546 193 7D-2 1.68800 194 8D 0 0.29366 195 8D+1 0.29477 196 8D-1 0.29465 197 8D+2 0.29152 198 8D-2 0.29820 199 10 Ag 1S 1.98775 200 2S 0.67571 201 3S 0.10552 202 4PX 1.99804 203 4PY 1.99804 204 4PZ 1.99842 205 5PX 0.10687 206 5PY 0.06810 207 5PZ 0.17276 208 6PX -0.00337 209 6PY -0.00360 210 6PZ -0.00228 211 7D 0 1.67441 212 7D+1 1.67341 213 7D-1 1.68800 214 7D+2 1.68783 215 7D-2 1.67588 216 8D 0 0.29326 217 8D+1 0.29523 218 8D-1 0.29437 219 8D+2 0.29872 220 8D-2 0.29182 221 11 N 1S 1.99873 222 2S 0.86886 223 3S 0.74208 224 4PX 0.95223 225 4PY 0.84470 226 4PZ 1.16231 227 5PX -0.09888 228 5PY 0.32915 229 5PZ 0.31949 230 12 C 1S 1.99813 231 2S 0.76028 232 3S 0.48522 233 4PX 0.91424 234 4PY 0.73433 235 4PZ 0.93484 236 5PX 0.11136 237 5PY 0.21005 238 5PZ 0.06364 239 13 C 1S 1.99813 240 2S 0.76028 241 3S 0.48522 242 4PX 0.91417 243 4PY 0.73435 244 4PZ 0.93489 245 5PX 0.11135 246 5PY 0.21007 247 5PZ 0.06377 248 14 C 1S 1.99818 249 2S 0.74889 250 3S 0.50646 251 4PX 0.94905 252 4PY 0.74653 253 4PZ 0.92511 254 5PX 0.08323 255 5PY 0.24821 256 5PZ -0.02682 257 15 H 1S 0.52211 258 2S 0.23249 259 16 C 1S 1.99818 260 2S 0.74889 261 3S 0.50644 262 4PX 0.94907 263 4PY 0.74653 264 4PZ 0.92509 265 5PX 0.08335 266 5PY 0.24821 267 5PZ -0.02694 268 17 H 1S 0.52212 269 2S 0.23252 270 18 C 1S 1.99817 271 2S 0.75480 272 3S 0.50175 273 4PX 0.92508 274 4PY 0.71201 275 4PZ 0.96019 276 5PX -0.06087 277 5PY 0.23087 278 5PZ 0.14444 279 19 H 1S 0.51937 280 2S 0.24205 281 20 H 1S 0.51937 282 2S 0.24206 283 21 H 1S 0.52080 284 2S 0.23631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.658800 -0.008757 -0.001491 -0.001594 0.002794 0.089887 2 Ag -0.008757 18.957048 0.086089 0.085710 0.075602 -0.005519 3 Ag -0.001491 0.086089 18.628681 0.016833 0.051500 0.057888 4 Ag -0.001594 0.085710 0.016833 18.629525 0.051901 0.012731 5 Ag 0.002794 0.075602 0.051500 0.051901 18.628242 0.061006 6 Ag 0.089887 -0.005519 0.057888 0.012731 0.061006 18.632526 7 Ag 0.090141 -0.005416 0.012759 0.057708 0.060764 0.047971 8 Ag 0.089852 -0.005439 0.012757 0.057965 0.013086 0.017428 9 Ag 0.089864 -0.005643 0.057851 0.012715 0.013069 0.056945 10 Ag 0.002829 0.075971 0.051309 0.051602 0.018042 0.013090 11 N 0.055469 0.000022 0.000365 0.000376 -0.000586 -0.004412 12 C -0.002352 0.000002 -0.000060 -0.000124 0.000049 -0.002534 13 C -0.002340 0.000002 -0.000124 -0.000060 0.000047 0.002231 14 C -0.002412 0.000000 0.000000 0.000062 -0.000022 -0.000630 15 H 0.012403 -0.000001 -0.000021 -0.000298 0.000051 0.001941 16 C -0.002406 0.000000 0.000062 0.000000 -0.000022 0.000671 17 H 0.012333 -0.000001 -0.000295 -0.000022 0.000048 -0.003257 18 C -0.003746 0.000000 -0.000002 -0.000002 0.000000 0.000009 19 H 0.002386 0.000000 0.000000 -0.000011 0.000001 0.000151 20 H 0.002380 0.000000 -0.000011 0.000000 0.000001 -0.000289 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.090141 0.089852 0.089864 0.002829 0.055469 -0.002352 2 Ag -0.005416 -0.005439 -0.005643 0.075971 0.000022 0.000002 3 Ag 0.012759 0.012757 0.057851 0.051309 0.000365 -0.000060 4 Ag 0.057708 0.057965 0.012715 0.051602 0.000376 -0.000124 5 Ag 0.060764 0.013086 0.013069 0.018042 -0.000586 0.000049 6 Ag 0.047971 0.017428 0.056945 0.013090 -0.004412 -0.002534 7 Ag 18.632004 0.056657 0.017357 0.013108 -0.004469 0.002288 8 Ag 0.056657 18.632301 0.048192 0.060836 -0.004323 0.002214 9 Ag 0.017357 0.048192 18.632793 0.060844 -0.004522 -0.002545 10 Ag 0.013108 0.060836 0.060844 18.627702 -0.000587 0.000047 11 N -0.004469 -0.004323 -0.004522 -0.000587 6.325454 0.462009 12 C 0.002288 0.002214 -0.002545 0.000047 0.462009 5.281209 13 C -0.002557 -0.002540 0.002285 0.000048 0.462042 -0.197098 14 C 0.000664 0.000681 -0.000635 -0.000021 -0.043333 0.452396 15 H -0.003246 -0.003282 0.001951 0.000047 -0.026620 0.328396 16 C -0.000635 -0.000621 0.000657 -0.000022 -0.043328 -0.028788 17 H 0.001950 0.001924 -0.003221 0.000052 -0.026614 0.006386 18 C 0.000011 0.000009 0.000011 0.000000 -0.035029 -0.076328 19 H -0.000293 -0.000291 0.000152 0.000001 0.003477 -0.018058 20 H 0.000152 0.000150 -0.000291 0.000001 0.003477 0.000807 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004175 13 14 15 16 17 18 1 Ag -0.002340 -0.002412 0.012403 -0.002406 0.012333 -0.003746 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000295 -0.000002 4 Ag -0.000060 0.000062 -0.000298 0.000000 -0.000022 -0.000002 5 Ag 0.000047 -0.000022 0.000051 -0.000022 0.000048 0.000000 6 Ag 0.002231 -0.000630 0.001941 0.000671 -0.003257 0.000009 7 Ag -0.002557 0.000664 -0.003246 -0.000635 0.001950 0.000011 8 Ag -0.002540 0.000681 -0.003282 -0.000621 0.001924 0.000009 9 Ag 0.002285 -0.000635 0.001951 0.000657 -0.003221 0.000011 10 Ag 0.000048 -0.000021 0.000047 -0.000022 0.000052 0.000000 11 N 0.462042 -0.043333 -0.026620 -0.043328 -0.026614 -0.035029 12 C -0.197098 0.452396 0.328396 -0.028788 0.006386 -0.076328 13 C 5.281287 -0.028779 0.006385 0.452429 0.328401 -0.076346 14 C -0.028779 5.089208 -0.050686 -0.057355 -0.000958 0.527751 15 H 0.006385 -0.050686 0.482287 -0.000958 -0.000069 0.004414 16 C 0.452429 -0.057355 -0.000958 5.089149 -0.050679 0.527752 17 H 0.328401 -0.000958 -0.000069 -0.050679 0.482340 0.004416 18 C -0.076346 0.527751 0.004414 0.527752 0.004416 5.005404 19 H 0.000807 0.312892 0.001972 0.004624 0.000004 -0.018147 20 H -0.018057 0.004624 0.000004 0.312881 0.001973 -0.018141 21 H 0.004177 -0.024617 -0.000068 -0.024613 -0.000068 0.324391 19 20 21 1 Ag 0.002386 0.002380 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000151 -0.000289 -0.000014 7 Ag -0.000293 0.000152 -0.000014 8 Ag -0.000291 0.000150 -0.000014 9 Ag 0.000152 -0.000291 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018058 0.000807 0.004175 13 C 0.000807 -0.018057 0.004177 14 C 0.312892 0.004624 -0.024617 15 H 0.001972 0.000004 -0.000068 16 C 0.004624 0.312881 -0.024613 17 H 0.000004 0.001973 -0.000068 18 C -0.018147 -0.018141 0.324391 19 H 0.473477 -0.000076 -0.001647 20 H -0.000076 0.473489 -0.001647 21 H -0.001647 -0.001647 0.476901 Mulliken atomic charges: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024982 5 Ag 0.024428 6 Ag 0.022183 7 Ag 0.023097 8 Ag 0.022456 9 Ag 0.022187 10 Ag 0.025105 11 N -0.118685 12 C -0.212092 13 C -0.212239 14 C -0.178828 15 H 0.245400 16 C -0.178799 17 H 0.245357 18 C -0.166428 19 H 0.238580 20 H 0.238574 21 H 0.242889 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.084408 2 Ag -0.249670 3 Ag 0.025910 4 Ag 0.024982 5 Ag 0.024428 6 Ag 0.022183 7 Ag 0.023097 8 Ag 0.022456 9 Ag 0.022187 10 Ag 0.025105 11 N -0.118685 12 C 0.033308 13 C 0.033118 14 C 0.059753 15 H 0.000000 16 C 0.059774 17 H 0.000000 18 C 0.076461 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Ag 0.159591 2 Ag -0.327639 3 Ag 0.053404 4 Ag 0.051518 5 Ag 0.049519 6 Ag 0.035893 7 Ag 0.035985 8 Ag 0.036618 9 Ag 0.036139 10 Ag 0.050494 11 N -0.561477 12 C 0.116031 13 C 0.115855 14 C -0.115854 15 H 0.091264 16 C -0.115887 17 H 0.091088 18 C 0.073799 19 H 0.040143 20 H 0.040129 21 H 0.043384 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.159591 2 Ag -0.327639 3 Ag 0.053404 4 Ag 0.051518 5 Ag 0.049519 6 Ag 0.035893 7 Ag 0.035985 8 Ag 0.036618 9 Ag 0.036139 10 Ag 0.050494 11 N -0.561477 12 C 0.207295 13 C 0.206943 14 C -0.075711 15 H 0.000000 16 C -0.075757 17 H 0.000000 18 C 0.117183 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 16641.4907 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= -0.0009 Z= -9.6226 Tot= 9.6226 Quadrupole moment (field-independent basis, Debye-Ang): XX= -226.3550 YY= -236.6857 ZZ= -240.7662 XY= 0.0428 XZ= -0.0416 YZ= -0.0296 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2473 YY= -2.0834 ZZ= -6.1639 XY= 0.0428 XZ= -0.0416 YZ= -0.0296 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1721 YYY= 0.0295 ZZZ= -2221.1705 XYY= 0.0508 XXY= 0.0054 XXZ= -627.8298 XZZ= -0.2640 YZZ= -0.2740 YYZ= -588.1847 XYZ= -0.1904 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2406.1737 YYYY= -2207.0657 ZZZZ=-25229.1527 XXXY= -0.1469 XXXZ= -0.0488 YYYX= -0.4807 YYYZ= -0.9498 ZZZX= -2.5160 ZZZY= -2.8514 XXYY= -782.6888 XXZZ= -4263.3389 YYZZ= -4384.9684 XXYZ= -0.3066 YYXZ= -0.0170 ZZXY= 0.5878 N-N= 3.261274504824D+03 E-N=-1.023204254962D+04 KE= 7.865514686770D+02 Orbital energies and kinetic energies (alpha): 1 2 112 O -0.27573 2.69714 113 O -0.21900 0.95061 114 O -0.19404 0.88905 115 O -0.19386 0.89153 116 O -0.13404 0.70016 117 V -0.08916 0.57971 118 V -0.08869 0.59507 119 V -0.07546 0.50240 120 V -0.07513 0.50407 121 V -0.06704 1.53645 Total kinetic energy from orbitals= 7.865514686770D+02 Exact polarizability: 410.563 0.104 377.564 0.152 0.006 706.132 Approx polarizability:1091.855 0.3461004.305 0.179 0.1561513.025 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jul 20 16:14:39 2008, MaxMem= 1009254400 cpu: 6.9 (Enter /share/apps//g03/l701.exe) Compute integral second derivatives. ... and contract with generalized density number 0. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 7261 LenP2D= 41214. LDataN: DoStor=F MaxTD1= 7 Len= 274 LDataN: DoStor=T MaxTD1= 7 Len= 274 Leave Link 701 at Sun Jul 20 16:15:50 2008, MaxMem= 1009254400 cpu: 223.1 (Enter /share/apps//g03/l702.exe) L702 exits ... SP integral derivatives will be done elsewhere. Leave Link 702 at Sun Jul 20 16:16:03 2008, MaxMem= 1009254400 cpu: 0.0 (Enter /share/apps//g03/l703.exe) Compute integral second derivatives, UseDBF=F. Integral derivatives from FoFDir, PRISM(SPDF). Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Leave Link 703 at Sun Jul 20 16:38:50 2008, MaxMem= 1009254400 cpu: 5395.9 (Enter /share/apps//g03/l716.exe) Dipole = 1.77188236D-04-3.60402956D-04-3.78582218D+00 Polarizability= 4.10563345D+02 1.04020754D-01 3.77564237D+02 1.52464660D-01 5.57137180D-03 7.06131678D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000022287 -0.000015000 0.000083767 2 47 0.000011326 0.000009669 -0.000017592 3 47 -0.000039237 -0.000002433 0.000028872 4 47 0.000030277 -0.000001526 0.000020586 5 47 -0.000003490 -0.000068765 0.000024150 6 47 0.000043973 -0.000025953 -0.000036220 7 47 -0.000033183 -0.000021878 -0.000041960 8 47 -0.000036406 0.000027288 -0.000037423 9 47 0.000044480 0.000032248 -0.000034782 10 47 -0.000002997 0.000061626 0.000032783 11 7 0.000010074 0.000002899 0.000022417 12 6 -0.000073591 0.000003127 -0.000058535 13 6 0.000071076 0.000001683 -0.000059578 14 6 0.000040730 -0.000004983 0.000021787 15 1 0.000011392 -0.000000755 0.000022983 16 6 -0.000039531 -0.000003536 0.000022957 17 1 -0.000011239 0.000000428 0.000022705 18 6 -0.000001453 0.000007227 -0.000010532 19 1 -0.000011661 0.000000346 -0.000004611 20 1 0.000011169 0.000000697 -0.000005451 21 1 0.000000577 -0.000002412 0.000003676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083767 RMS 0.000031189 Leave Link 716 at Sun Jul 20 16:39:01 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 D2Numr ... symmetry will not be used. Leave Link 106 at Sun Jul 20 16:39:13 2008, MaxMem= 1009254400 cpu: 3.0 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0019 0.0000 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745048237 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 16:39:28 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) 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= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 16:39:59 2008, MaxMem= 1009254400 cpu: 64.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 3261.2743310560 hartrees. Leave Link 303 at Sun Jul 20 16:40:14 2008, MaxMem= 1009254400 cpu: 1.9 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Jul 20 16:40:35 2008, MaxMem= 1009254400 cpu: 21.4 (Enter /share/apps//g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 625319 IEndB= 625319 NGot=1009254400 MDV=1008738442 LenX=1008738442 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564648488 DIIS: error= 1.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564648488 IErMin= 1 ErrMin= 1.73D-03 ErrMax= 1.73D-03 EMaxC= 1.00D-01 BMatC= 1.88D-04 BMatP= 1.88D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 GapD= 0.045 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.36D-04 MaxDP=8.88D-03 OVMax= 4.78D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.40D-05 CP: 1.00D+00 E= -1706.29587332702 Delta-E= -0.000226842135 Rises=F Damp=T DIIS: error= 4.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29587332702 IErMin= 2 ErrMin= 4.24D-04 ErrMax= 4.24D-04 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 1.88D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.24D-03 Coeff-Com: -0.810D-01 0.108D+01 Coeff-En: 0.650D-01 0.935D+00 Coeff: -0.804D-01 0.108D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.58D-04 MaxDP=2.65D-03 DE=-2.27D-04 OVMax= 2.68D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.49D-04 CP: 1.00D+00 1.65D+00 E= -1706.29634397478 Delta-E= -0.000470647761 Rises=F Damp=F DIIS: error= 2.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29634397478 IErMin= 3 ErrMin= 2.52D-04 ErrMax= 2.52D-04 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 3.24D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 Coeff-Com: -0.988D-02 0.482D+00 0.528D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.985D-02 0.480D+00 0.530D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.34D-05 MaxDP=9.76D-04 DE=-4.71D-04 OVMax= 1.67D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.24D-05 CP: 1.00D+00 1.47D+00 8.33D-01 E= -1706.29637755913 Delta-E= -0.000033584347 Rises=F Damp=F DIIS: error= 6.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29637755913 IErMin= 4 ErrMin= 6.26D-05 ErrMax= 6.26D-05 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 2.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-01 0.588D-01 0.187D+00 0.723D+00 Coeff: 0.314D-01 0.588D-01 0.187D+00 0.723D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=3.47D-04 DE=-3.36D-05 OVMax= 3.70D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 1.44D+00 8.42D-01 1.11D+00 E= -1706.29637909659 Delta-E= -0.000001537461 Rises=F Damp=F DIIS: error= 8.89D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29637909659 IErMin= 4 ErrMin= 6.26D-05 ErrMax= 8.89D-05 EMaxC= 1.00D-01 BMatC= 3.38D-07 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-01-0.168D-01 0.405D-01 0.348D+00 0.604D+00 Coeff: 0.243D-01-0.168D-01 0.405D-01 0.348D+00 0.604D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=1.90D-04 DE=-1.54D-06 OVMax= 3.68D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.61D-06 CP: 1.00D+00 1.44D+00 8.39D-01 1.14D+00 9.18D-01 E= -1706.29637934869 Delta-E= -0.000000252106 Rises=F Damp=F DIIS: error= 4.11D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29637934869 IErMin= 6 ErrMin= 4.11D-05 ErrMax= 4.11D-05 EMaxC= 1.00D-01 BMatC= 9.73D-08 BMatP= 3.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-01-0.234D-01-0.693D-02 0.727D-01 0.393D+00 0.551D+00 Coeff: 0.136D-01-0.234D-01-0.693D-02 0.727D-01 0.393D+00 0.551D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.22D-06 MaxDP=6.42D-05 DE=-2.52D-07 OVMax= 1.57D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.06D-07 CP: 1.00D+00 1.43D+00 8.48D-01 1.14D+00 9.13D-01 CP: 6.35D-01 E= -1706.29637953043 Delta-E= -0.000000181738 Rises=F Damp=F DIIS: error= 7.46D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29637953043 IErMin= 7 ErrMin= 7.46D-07 ErrMax= 7.46D-07 EMaxC= 1.00D-01 BMatC= 3.72D-10 BMatP= 9.73D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.321D-02-0.601D-02-0.285D-02 0.113D-01 0.924D-01 0.144D+00 Coeff-Com: 0.758D+00 Coeff: 0.321D-02-0.601D-02-0.285D-02 0.113D-01 0.924D-01 0.144D+00 Coeff: 0.758D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.79D-07 MaxDP=8.76D-06 DE=-1.82D-07 OVMax= 2.04D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.59D-07 CP: 1.00D+00 1.43D+00 8.48D-01 1.14D+00 9.19D-01 CP: 6.44D-01 1.01D+00 E= -1706.29637953113 Delta-E= -0.000000000697 Rises=F Damp=F DIIS: error= 7.06D-07 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.29637953113 IErMin= 8 ErrMin= 7.06D-07 ErrMax= 7.06D-07 EMaxC= 1.00D-01 BMatC= 2.92D-10 BMatP= 3.72D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.587D-04-0.400D-03-0.744D-03-0.354D-02 0.889D-03 0.117D-01 Coeff-Com: 0.483D+00 0.509D+00 Coeff: 0.587D-04-0.400D-03-0.744D-03-0.354D-02 0.889D-03 0.117D-01 Coeff: 0.483D+00 0.509D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.53D-07 MaxDP=6.09D-06 DE=-6.97D-10 OVMax= 9.93D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 1.09D-07 CP: 1.00D+00 1.43D+00 8.48D-01 1.14D+00 9.21D-01 CP: 6.46D-01 1.06D+00 6.39D-01 E= -1706.29637953101 Delta-E= 0.000000000116 Rises=F Damp=F DIIS: error= 2.72D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 8 EnMin= -1706.29637953113 IErMin= 9 ErrMin= 2.72D-07 ErrMax= 2.72D-07 EMaxC= 1.00D-01 BMatC= 1.95D-11 BMatP= 2.92D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.161D-03 0.140D-03-0.228D-03-0.273D-02-0.520D-02-0.144D-02 Coeff-Com: 0.220D+00 0.290D+00 0.499D+00 Coeff: -0.161D-03 0.140D-03-0.228D-03-0.273D-02-0.520D-02-0.144D-02 Coeff: 0.220D+00 0.290D+00 0.499D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.53D-08 MaxDP=2.95D-06 DE= 1.16D-10 OVMax= 6.89D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 5.08D-08 CP: 1.00D+00 1.43D+00 8.48D-01 1.14D+00 9.21D-01 CP: 6.48D-01 1.07D+00 7.18D-01 6.94D-01 E= -1706.29637953165 Delta-E= -0.000000000635 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.29637953165 IErMin=10 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 8.02D-12 BMatP= 1.95D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-03 0.193D-03 0.227D-05-0.117D-02-0.389D-02-0.312D-02 Coeff-Com: 0.470D-01 0.971D-01 0.393D+00 0.471D+00 Coeff: -0.131D-03 0.193D-03 0.227D-05-0.117D-02-0.389D-02-0.312D-02 Coeff: 0.470D-01 0.971D-01 0.393D+00 0.471D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.15D-08 MaxDP=1.23D-06 DE=-6.35D-10 OVMax= 4.39D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.21D-08 CP: 1.00D+00 1.43D+00 8.48D-01 1.14D+00 9.21D-01 CP: 6.49D-01 1.08D+00 7.00D-01 8.31D-01 7.37D-01 E= -1706.29637953027 Delta-E= 0.000000001378 Rises=F Damp=F DIIS: error= 7.14D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1706.29637953165 IErMin=11 ErrMin= 7.14D-08 ErrMax= 7.14D-08 EMaxC= 1.00D-01 BMatC= 6.23D-13 BMatP= 8.02D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.559D-04 0.960D-04 0.314D-04-0.231D-03-0.135D-02-0.136D-02 Coeff-Com: -0.104D-01 0.645D-02 0.150D+00 0.263D+00 0.594D+00 Coeff: -0.559D-04 0.960D-04 0.314D-04-0.231D-03-0.135D-02-0.136D-02 Coeff: -0.104D-01 0.645D-02 0.150D+00 0.263D+00 0.594D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.20D-08 MaxDP=3.77D-07 DE= 1.38D-09 OVMax= 2.25D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 6.34D-09 CP: 1.00D+00 1.43D+00 8.48D-01 1.14D+00 9.21D-01 CP: 6.49D-01 1.08D+00 7.10D-01 8.74D-01 8.87D-01 CP: 1.13D+00 E= -1706.29637953099 Delta-E= -0.000000000719 Rises=F Damp=F DIIS: error= 5.14D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1706.29637953165 IErMin=12 ErrMin= 5.14D-08 ErrMax= 5.14D-08 EMaxC= 1.00D-01 BMatC= 2.36D-13 BMatP= 6.23D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.509D-05 0.173D-04 0.193D-04 0.200D-03 0.256D-03 0.522D-05 Coeff-Com: -0.238D-01-0.263D-01-0.114D-01 0.461D-01 0.418D+00 0.597D+00 Coeff: -0.509D-05 0.173D-04 0.193D-04 0.200D-03 0.256D-03 0.522D-05 Coeff: -0.238D-01-0.263D-01-0.114D-01 0.461D-01 0.418D+00 0.597D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.74D-09 MaxDP=3.12D-07 DE=-7.19D-10 OVMax= 1.81D-06 SCF Done: E(RB+HF-LYP) = -1706.29637953 A.U. after 12 cycles Convg = 0.8743D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865515259989D+02 PE=-1.023202222402D+04 EE= 4.477899987432D+03 Leave Link 502 at Sun Jul 20 16:48:48 2008, MaxMem= 1009254400 cpu: 1912.3 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031943D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44813490D-01 Leave Link 801 at Sun Jul 20 16:48:59 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun Jul 20 16:49:48 2008, MaxMem= 1009254400 cpu: 114.2 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 21. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jul 20 16:50:06 2008, MaxMem= 1009254400 cpu: 9.1 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Jul 20 17:06:27 2008, MaxMem= 1009254400 cpu: 3840.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 2 vectors were produced by pass 20. 1 vectors were produced by pass 21. Inv2: IOpt= 1 Iter= 1 AM= 6.76D-16 Conv= 1.00D-12. Inverted reduced A of dimension 63 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.411394D+03 2 0.131092D+00 0.377863D+03 3 0.527268D+00 0.117374D+00 0.707917D+03 Isotropic polarizability for W= 0.000000 499.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jul 20 17:32:07 2008, MaxMem= 1009254400 cpu: 6075.1 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37987 -10.26658 -10.26462 -10.24993 -10.24219 Alpha occ. eigenvalues -- -10.23967 -3.60251 -3.60235 -3.60219 -3.60195 Alpha occ. eigenvalues -- -3.60180 -3.60162 -3.60160 -3.60131 -3.58420 Alpha occ. eigenvalues -- -3.57541 -2.24300 -2.24249 -2.24245 -2.24234 Alpha occ. eigenvalues -- -2.24213 -2.24183 -2.24183 -2.24122 -2.24090 Alpha occ. eigenvalues -- -2.24043 -2.24037 -2.24004 -2.23979 -2.23966 Alpha occ. eigenvalues -- -2.23945 -2.23937 -2.23923 -2.23908 -2.23901 Alpha occ. eigenvalues -- -2.23893 -2.23865 -2.23861 -2.23845 -2.23835 Alpha occ. eigenvalues -- -2.22285 -2.22247 -2.22114 -2.21401 -2.21269 Alpha occ. eigenvalues -- -2.21266 -0.98562 -0.84022 -0.80085 -0.66791 Alpha occ. eigenvalues -- -0.66356 -0.56444 -0.51702 -0.50580 -0.46912 Alpha occ. eigenvalues -- -0.44386 -0.43235 -0.40196 -0.36745 -0.36624 Alpha occ. eigenvalues -- -0.36574 -0.36459 -0.36202 -0.36013 -0.36010 Alpha occ. eigenvalues -- -0.35607 -0.35505 -0.35500 -0.35450 -0.35403 Alpha occ. eigenvalues -- -0.35130 -0.35121 -0.34363 -0.34344 -0.33886 Alpha occ. eigenvalues -- -0.33878 -0.33777 -0.33427 -0.33287 -0.33271 Alpha occ. eigenvalues -- -0.33253 -0.32928 -0.32834 -0.32756 -0.32414 Alpha occ. eigenvalues -- -0.32386 -0.32143 -0.31738 -0.31685 -0.31265 Alpha occ. eigenvalues -- -0.31182 -0.31157 -0.30943 -0.30926 -0.30908 Alpha occ. eigenvalues -- -0.30730 -0.30491 -0.30229 -0.30224 -0.30124 Alpha occ. eigenvalues -- -0.30048 -0.29918 -0.29911 -0.29651 -0.29480 Alpha occ. eigenvalues -- -0.29372 -0.29365 -0.29310 -0.29049 -0.28960 Alpha occ. eigenvalues -- -0.28935 -0.27581 -0.21910 -0.19416 -0.19397 Alpha occ. eigenvalues -- -0.13414 Alpha virt. eigenvalues -- -0.08933 -0.08881 -0.07562 -0.07530 -0.06707 Alpha virt. eigenvalues -- -0.05170 -0.04854 -0.02864 -0.00924 -0.00642 Alpha virt. eigenvalues -- -0.00007 0.00620 0.00649 0.01287 0.01432 Alpha virt. eigenvalues -- 0.01726 0.01950 0.01956 0.03535 0.04193 Alpha virt. eigenvalues -- 0.05008 0.05045 0.05188 0.05778 0.06230 Alpha virt. eigenvalues -- 0.06324 0.06363 0.06844 0.07081 0.07610 Alpha virt. eigenvalues -- 0.07819 0.07923 0.08144 0.08289 0.08633 Alpha virt. eigenvalues -- 0.09547 0.09716 0.09865 0.10000 0.10029 Alpha virt. eigenvalues -- 0.10383 0.10554 0.10943 0.11248 0.11794 Alpha virt. eigenvalues -- 0.11915 0.12129 0.12303 0.12305 0.12337 Alpha virt. eigenvalues -- 0.13585 0.13797 0.15785 0.16216 0.16795 Alpha virt. eigenvalues -- 0.19883 0.21065 0.21254 0.21306 0.21545 Alpha virt. eigenvalues -- 0.21673 0.21794 0.23975 0.24625 0.25616 Alpha virt. eigenvalues -- 0.25758 0.26117 0.27193 0.27480 0.28518 Alpha virt. eigenvalues -- 0.28709 0.30044 0.30083 0.30795 0.31648 Alpha virt. eigenvalues -- 0.32053 0.32973 0.34494 0.34789 0.35362 Alpha virt. eigenvalues -- 0.36577 0.37043 0.37683 0.38977 0.40910 Alpha virt. eigenvalues -- 0.42081 0.43045 0.44330 0.45492 0.47380 Alpha virt. eigenvalues -- 0.53065 0.54756 0.55206 0.56753 0.56979 Alpha virt. eigenvalues -- 0.57147 0.57396 0.57988 0.58707 0.58763 Alpha virt. eigenvalues -- 0.59847 0.61024 0.62716 0.63452 0.66771 Alpha virt. eigenvalues -- 0.67053 0.67361 0.67406 0.67461 0.67738 Alpha virt. eigenvalues -- 0.67882 0.68718 0.71424 0.72299 0.72698 Alpha virt. eigenvalues -- 0.73486 0.74227 0.74244 0.74968 0.76632 Alpha virt. eigenvalues -- 0.76648 0.76723 0.79791 0.82913 0.86131 Alpha virt. eigenvalues -- 0.88174 0.89598 0.89602 0.90352 0.92005 Alpha virt. eigenvalues -- 0.92925 0.94176 0.94365 0.94873 0.94943 Alpha virt. eigenvalues -- 1.00582 1.00651 1.03034 1.04114 1.04552 Alpha virt. eigenvalues -- 1.06297 1.06542 1.08498 1.08725 1.08952 Alpha virt. eigenvalues -- 1.09583 1.12162 1.12433 1.12974 1.13174 Alpha virt. eigenvalues -- 1.13332 1.14246 1.19706 1.20952 1.21195 Alpha virt. eigenvalues -- 1.38333 1.45155 1.51878 1.59044 1.65559 Alpha virt. eigenvalues -- 1.67163 1.82794 1.83367 2.60537 2.81338 Alpha virt. eigenvalues -- 2.83621 3.42037 3.92850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.657864 -0.008778 -0.002315 -0.001008 0.002893 0.092467 2 Ag -0.008778 18.955168 0.092895 0.080935 0.075135 -0.006169 3 Ag -0.002315 0.092895 18.642341 0.017144 0.052349 0.057870 4 Ag -0.001008 0.080935 0.017144 18.616376 0.050957 0.012914 5 Ag 0.002893 0.075135 0.052349 0.050957 18.628066 0.061309 6 Ag 0.092467 -0.006169 0.057870 0.012914 0.061309 18.642197 7 Ag 0.087653 -0.004758 0.012876 0.057163 0.060342 0.047980 8 Ag 0.087376 -0.004792 0.012879 0.057419 0.012116 0.017620 9 Ag 0.092458 -0.006301 0.057832 0.012899 0.014113 0.058980 10 Ag 0.002934 0.075489 0.052163 0.050650 0.018063 0.014138 11 N 0.055618 0.000022 0.000439 0.000320 -0.000591 -0.004191 12 C -0.002182 0.000002 -0.000064 -0.000130 0.000050 -0.002548 13 C -0.002555 0.000002 -0.000112 -0.000055 0.000045 0.002082 14 C -0.002167 0.000000 0.000002 0.000056 -0.000023 -0.000565 15 H 0.011318 -0.000002 -0.000023 -0.000260 0.000049 0.001833 16 C -0.002660 0.000000 0.000070 -0.000002 -0.000021 0.000752 17 H 0.013441 -0.000001 -0.000340 -0.000021 0.000050 -0.003428 18 C -0.003747 0.000000 -0.000002 -0.000001 0.000000 -0.000021 19 H 0.002234 0.000000 0.000000 -0.000010 0.000001 0.000142 20 H 0.002539 0.000000 -0.000012 0.000000 0.000001 -0.000309 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000008 7 8 9 10 11 12 1 Ag 0.087653 0.087376 0.092458 0.002934 0.055618 -0.002182 2 Ag -0.004758 -0.004792 -0.006301 0.075489 0.000022 0.000002 3 Ag 0.012876 0.012879 0.057832 0.052163 0.000439 -0.000064 4 Ag 0.057163 0.057419 0.012899 0.050650 0.000320 -0.000130 5 Ag 0.060342 0.012116 0.014113 0.018063 -0.000591 0.000050 6 Ag 0.047980 0.017620 0.058980 0.014138 -0.004191 -0.002548 7 Ag 18.622397 0.054680 0.017551 0.012139 -0.004726 0.002434 8 Ag 0.054680 18.622727 0.048194 0.060419 -0.004581 0.002360 9 Ag 0.017551 0.048194 18.642503 0.061150 -0.004304 -0.002560 10 Ag 0.012139 0.060419 0.061150 18.627525 -0.000594 0.000048 11 N -0.004726 -0.004581 -0.004304 -0.000594 6.325462 0.460743 12 C 0.002434 0.002360 -0.002560 0.000048 0.460743 5.278008 13 C -0.002551 -0.002534 0.002137 0.000047 0.463246 -0.197107 14 C 0.000580 0.000597 -0.000571 -0.000022 -0.042696 0.453021 15 H -0.003069 -0.003103 0.001843 0.000046 -0.026853 0.329748 16 C -0.000701 -0.000688 0.000739 -0.000021 -0.043974 -0.028899 17 H 0.002065 0.002038 -0.003390 0.000054 -0.026360 0.006481 18 C 0.000041 0.000038 -0.000020 0.000000 -0.035025 -0.075656 19 H -0.000274 -0.000271 0.000144 0.000001 0.003420 -0.017865 20 H 0.000161 0.000158 -0.000311 0.000001 0.003534 0.000769 21 H -0.000020 -0.000019 -0.000009 0.000000 -0.000182 0.004264 13 14 15 16 17 18 1 Ag -0.002555 -0.002167 0.011318 -0.002660 0.013441 -0.003747 2 Ag 0.000002 0.000000 -0.000002 0.000000 -0.000001 0.000000 3 Ag -0.000112 0.000002 -0.000023 0.000070 -0.000340 -0.000002 4 Ag -0.000055 0.000056 -0.000260 -0.000002 -0.000021 -0.000001 5 Ag 0.000045 -0.000023 0.000049 -0.000021 0.000050 0.000000 6 Ag 0.002082 -0.000565 0.001833 0.000752 -0.003428 -0.000021 7 Ag -0.002551 0.000580 -0.003069 -0.000701 0.002065 0.000041 8 Ag -0.002534 0.000597 -0.003103 -0.000688 0.002038 0.000038 9 Ag 0.002137 -0.000571 0.001843 0.000739 -0.003390 -0.000020 10 Ag 0.000047 -0.000022 0.000046 -0.000021 0.000054 0.000000 11 N 0.463246 -0.042696 -0.026853 -0.043974 -0.026360 -0.035025 12 C -0.197107 0.453021 0.329748 -0.028899 0.006481 -0.075656 13 C 5.284733 -0.028669 0.006288 0.451755 0.326933 -0.077018 14 C -0.028669 5.079724 -0.049305 -0.057356 -0.000999 0.528249 15 H 0.006288 -0.049305 0.475645 -0.000917 -0.000069 0.004477 16 C 0.451755 -0.057356 -0.000917 5.098981 -0.052073 0.527132 17 H 0.326933 -0.000999 -0.000069 -0.052073 0.489039 0.004352 18 C -0.077018 0.528249 0.004477 0.527132 0.004352 5.005481 19 H 0.000844 0.314775 0.001809 0.004589 0.000004 -0.018558 20 H -0.018248 0.004657 0.000004 0.310850 0.002141 -0.017698 21 H 0.004088 -0.023508 -0.000067 -0.025728 -0.000070 0.324391 19 20 21 1 Ag 0.002234 0.002539 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000012 0.000000 4 Ag -0.000010 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000142 -0.000309 -0.000008 7 Ag -0.000274 0.000161 -0.000020 8 Ag -0.000271 0.000158 -0.000019 9 Ag 0.000144 -0.000311 -0.000009 10 Ag 0.000001 0.000001 0.000000 11 N 0.003420 0.003534 -0.000182 12 C -0.017865 0.000769 0.004264 13 C 0.000844 -0.018248 0.004088 14 C 0.314775 0.004657 -0.023508 15 H 0.001809 0.000004 -0.000067 16 C 0.004589 0.310850 -0.025728 17 H 0.000004 0.002141 -0.000070 18 C -0.018558 -0.017698 0.324391 19 H 0.465343 -0.000076 -0.001682 20 H -0.000076 0.481741 -0.001610 21 H -0.001682 -0.001610 0.476891 Mulliken atomic charges: 1 1 Ag -0.083753 2 Ag -0.248849 3 Ag 0.004007 4 Ag 0.044654 5 Ag 0.025096 6 Ag 0.006955 7 Ag 0.038039 8 Ag 0.037368 9 Ag 0.006923 10 Ag 0.025771 11 N -0.118727 12 C -0.210916 13 C -0.213348 14 C -0.175778 15 H 0.250607 16 C -0.181828 17 H 0.240153 18 C -0.166415 19 H 0.245432 20 H 0.231709 21 H 0.242902 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.083753 2 Ag -0.248849 3 Ag 0.004007 4 Ag 0.044654 5 Ag 0.025096 6 Ag 0.006955 7 Ag 0.038039 8 Ag 0.037368 9 Ag 0.006923 10 Ag 0.025771 11 N -0.118727 12 C 0.039691 13 C 0.026804 14 C 0.069655 15 H 0.000000 16 C 0.049880 17 H 0.000000 18 C 0.076487 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Ag 0.159543 2 Ag -0.327395 3 Ag 0.035067 4 Ag 0.069721 5 Ag 0.049846 6 Ag 0.022581 7 Ag 0.049731 8 Ag 0.049834 9 Ag 0.022319 10 Ag 0.050513 11 N -0.561570 12 C 0.117218 13 C 0.114055 14 C -0.114438 15 H 0.094984 16 C -0.117875 17 H 0.087681 18 C 0.073709 19 H 0.047488 20 H 0.033183 21 H 0.043806 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.159543 2 Ag -0.327395 3 Ag 0.035067 4 Ag 0.069721 5 Ag 0.049846 6 Ag 0.022581 7 Ag 0.049731 8 Ag 0.049834 9 Ag 0.022319 10 Ag 0.050513 11 N -0.561570 12 C 0.212201 13 C 0.201735 14 C -0.066950 15 H 0.000000 16 C -0.084692 17 H 0.000000 18 C 0.117515 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 16641.6037 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -1.9723 Y= -0.0015 Z= -9.6242 Tot= 9.8242 Quadrupole moment (field-independent basis, Debye-Ang): XX= -226.4787 YY= -236.6987 ZZ= -240.7814 XY= 0.0429 XZ= -5.3157 YZ= -0.0262 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1743 YY= -2.0457 ZZ= -6.1285 XY= 0.0429 XZ= -5.3157 YZ= -0.0262 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -17.0947 YYY= 0.0293 ZZZ= -2221.4186 XYY= -5.3646 XXY= 0.0024 XXZ= -628.2967 XZZ= -36.7986 YZZ= -0.2858 YYZ= -588.2129 XYZ= -0.1929 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2409.1367 YYYY= -2207.3507 ZZZZ=-25231.4838 XXXY= -0.1461 XXXZ= -53.5733 YYYX= -0.4817 YYYZ= -0.9403 ZZZX= -165.0394 ZZZY= -2.7888 XXYY= -783.2258 XXZZ= -4265.8964 YYZZ= -4385.1497 XXYZ= -0.2860 YYXZ= -17.0783 ZZXY= 0.5753 N-N= 3.261274331056D+03 E-N=-1.023202222033D+04 KE= 7.865515259989D+02 Exact polarizability: 411.394 0.131 377.863 0.527 0.117 707.917 Approx polarizability:1093.382 0.3431004.677 -0.737 0.1531513.709 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jul 20 17:32:19 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-7.75944498D-01-6.07276589D-04-3.78643537D+00 Polarizability= 4.11393645D+02 1.31091773D-01 3.77863499D+02 5.27268450D-01 1.17374118D-01 7.07917350D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 0.000469477 -0.000014743 0.000070809 2 47 0.000466900 0.000009538 -0.000011541 3 47 -0.000255391 -0.000002205 0.000009974 4 47 -0.000258107 -0.000001574 0.000069851 5 47 0.000112753 -0.000074500 0.000027670 6 47 0.000022208 0.000159386 -0.000054479 7 47 -0.000089564 -0.000230308 -0.000041022 8 47 -0.000092682 0.000235736 -0.000037188 9 47 0.000022912 -0.000152723 -0.000052751 10 47 0.000113504 0.000067031 0.000035968 11 7 0.000399186 0.000004292 0.000027816 12 6 -0.000404649 0.000001293 0.000259230 13 6 -0.000252538 -0.000000095 -0.000367180 14 6 -0.000016544 -0.000006402 -0.000431880 15 1 0.000043351 0.000000471 -0.000195931 16 6 -0.000097319 -0.000004897 0.000473364 17 1 0.000040287 0.000001608 0.000245825 18 6 -0.000194327 0.000005503 -0.000012866 19 1 0.000058825 0.000002096 0.000109133 20 1 0.000107846 0.000002516 -0.000127507 21 1 -0.000196129 -0.000002026 0.000002707 ------------------------------------------------------------------- Cartesian Forces: Max 0.000473364 RMS 0.000179695 Leave Link 716 at Sun Jul 20 17:32:30 2008, MaxMem= 1009254400 cpu: 0.7 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 1. Leave Link 106 at Sun Jul 20 17:32:44 2008, MaxMem= 1009254400 cpu: 7.6 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of -0.0019 0.0000 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745048237 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 17:32:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) 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= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 17:33:22 2008, MaxMem= 1009254400 cpu: 63.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 3261.2746785915 hartrees. Leave Link 303 at Sun Jul 20 17:33:33 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Jul 20 17:33:45 2008, MaxMem= 1009254400 cpu: 2.1 (Enter /share/apps//g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 625319 IEndB= 625319 NGot=1009254400 MDV=1008738442 LenX=1008738442 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564715454 DIIS: error= 1.73D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564715454 IErMin= 1 ErrMin= 1.73D-03 ErrMax= 1.73D-03 EMaxC= 1.00D-01 BMatC= 1.88D-04 BMatP= 1.88D-04 IDIUse=3 WtCom= 9.83D-01 WtEn= 1.73D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 GapD= 0.045 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.36D-04 MaxDP=8.87D-03 OVMax= 4.78D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.40D-05 CP: 1.00D+00 E= -1706.29587400958 Delta-E= -0.000226855032 Rises=F Damp=T DIIS: error= 4.24D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29587400958 IErMin= 2 ErrMin= 4.24D-04 ErrMax= 4.24D-04 EMaxC= 1.00D-01 BMatC= 3.24D-05 BMatP= 1.88D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.24D-03 Coeff-Com: -0.810D-01 0.108D+01 Coeff-En: 0.650D-01 0.935D+00 Coeff: -0.804D-01 0.108D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.58D-04 MaxDP=2.64D-03 DE=-2.27D-04 OVMax= 2.68D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.49D-04 CP: 1.00D+00 1.65D+00 E= -1706.29634466125 Delta-E= -0.000470651677 Rises=F Damp=F DIIS: error= 2.52D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29634466125 IErMin= 3 ErrMin= 2.52D-04 ErrMax= 2.52D-04 EMaxC= 1.00D-01 BMatC= 2.65D-05 BMatP= 3.24D-05 IDIUse=3 WtCom= 9.97D-01 WtEn= 2.52D-03 Coeff-Com: -0.988D-02 0.482D+00 0.528D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.985D-02 0.480D+00 0.530D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.34D-05 MaxDP=9.75D-04 DE=-4.71D-04 OVMax= 1.67D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.24D-05 CP: 1.00D+00 1.47D+00 8.33D-01 E= -1706.29637824580 Delta-E= -0.000033584544 Rises=F Damp=F DIIS: error= 6.26D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29637824580 IErMin= 4 ErrMin= 6.26D-05 ErrMax= 6.26D-05 EMaxC= 1.00D-01 BMatC= 1.60D-06 BMatP= 2.65D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.314D-01 0.587D-01 0.187D+00 0.723D+00 Coeff: 0.314D-01 0.587D-01 0.187D+00 0.723D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.22D-05 MaxDP=3.46D-04 DE=-3.36D-05 OVMax= 3.70D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.13D-05 CP: 1.00D+00 1.44D+00 8.42D-01 1.11D+00 E= -1706.29637978330 Delta-E= -0.000001537508 Rises=F Damp=F DIIS: error= 8.89D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29637978330 IErMin= 4 ErrMin= 6.26D-05 ErrMax= 8.89D-05 EMaxC= 1.00D-01 BMatC= 3.38D-07 BMatP= 1.60D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-01-0.168D-01 0.405D-01 0.348D+00 0.604D+00 Coeff: 0.243D-01-0.168D-01 0.405D-01 0.348D+00 0.604D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.92D-06 MaxDP=1.91D-04 DE=-1.54D-06 OVMax= 3.68D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 3.60D-06 CP: 1.00D+00 1.44D+00 8.39D-01 1.14D+00 9.18D-01 E= -1706.29638003555 Delta-E= -0.000000252247 Rises=F Damp=F DIIS: error= 4.10D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29638003555 IErMin= 6 ErrMin= 4.10D-05 ErrMax= 4.10D-05 EMaxC= 1.00D-01 BMatC= 9.74D-08 BMatP= 3.38D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-01-0.234D-01-0.693D-02 0.728D-01 0.393D+00 0.551D+00 Coeff: 0.136D-01-0.234D-01-0.693D-02 0.728D-01 0.393D+00 0.551D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.21D-06 MaxDP=6.44D-05 DE=-2.52D-07 OVMax= 1.57D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 9.05D-07 CP: 1.00D+00 1.43D+00 8.48D-01 1.14D+00 9.13D-01 CP: 6.36D-01 E= -1706.29638021733 Delta-E= -0.000000181780 Rises=F Damp=F DIIS: error= 7.83D-07 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29638021733 IErMin= 7 ErrMin= 7.83D-07 ErrMax= 7.83D-07 EMaxC= 1.00D-01 BMatC= 3.93D-10 BMatP= 9.74D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.333D-02-0.620D-02-0.290D-02 0.120D-01 0.957D-01 0.148D+00 Coeff-Com: 0.750D+00 Coeff: 0.333D-02-0.620D-02-0.290D-02 0.120D-01 0.957D-01 0.148D+00 Coeff: 0.750D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.68D-07 MaxDP=8.14D-06 DE=-1.82D-07 OVMax= 1.90D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.47D-07 CP: 1.00D+00 1.43D+00 8.48D-01 1.14D+00 9.19D-01 CP: 6.44D-01 1.01D+00 E= -1706.29638021630 Delta-E= 0.000000001030 Rises=F Damp=F DIIS: error= 1.15D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29638021733 IErMin= 7 ErrMin= 7.83D-07 ErrMax= 1.15D-06 EMaxC= 1.00D-01 BMatC= 3.25D-10 BMatP= 3.93D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.928D-04-0.465D-03-0.776D-03-0.342D-02 0.187D-02 0.131D-01 Coeff-Com: 0.489D+00 0.500D+00 Coeff: 0.928D-04-0.465D-03-0.776D-03-0.342D-02 0.187D-02 0.131D-01 Coeff: 0.489D+00 0.500D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.35D-07 MaxDP=4.37D-06 DE= 1.03D-09 OVMax= 8.48D-06 Cycle 9 Pass 1 IDiag 1: RMSU= 9.99D-08 CP: 1.00D+00 1.43D+00 8.48D-01 1.14D+00 9.21D-01 CP: 6.46D-01 1.06D+00 6.98D-01 E= -1706.29638021866 Delta-E= -0.000000002359 Rises=F Damp=F DIIS: error= 5.01D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29638021866 IErMin= 9 ErrMin= 5.01D-07 ErrMax= 5.01D-07 EMaxC= 1.00D-01 BMatC= 2.51D-11 BMatP= 3.25D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.156D-03 0.122D-03-0.254D-03-0.283D-02-0.509D-02-0.100D-02 Coeff-Com: 0.234D+00 0.300D+00 0.475D+00 Coeff: -0.156D-03 0.122D-03-0.254D-03-0.283D-02-0.509D-02-0.100D-02 Coeff: 0.234D+00 0.300D+00 0.475D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.26D-08 MaxDP=1.86D-06 DE=-2.36D-09 OVMax= 6.09D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 4.61D-08 CP: 1.00D+00 1.43D+00 8.48D-01 1.14D+00 9.21D-01 CP: 6.48D-01 1.07D+00 7.24D-01 7.92D-01 E= -1706.29638021805 Delta-E= 0.000000000610 Rises=F Damp=F DIIS: error= 1.88D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.29638021866 IErMin=10 ErrMin= 1.88D-07 ErrMax= 1.88D-07 EMaxC= 1.00D-01 BMatC= 7.03D-12 BMatP= 2.51D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.131D-03 0.192D-03 0.260D-05-0.117D-02-0.389D-02-0.313D-02 Coeff-Com: 0.466D-01 0.932D-01 0.355D+00 0.513D+00 Coeff: -0.131D-03 0.192D-03 0.260D-05-0.117D-02-0.389D-02-0.313D-02 Coeff: 0.466D-01 0.932D-01 0.355D+00 0.513D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.97D-08 MaxDP=1.07D-06 DE= 6.10D-10 OVMax= 4.55D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.36D-08 CP: 1.00D+00 1.43D+00 8.48D-01 1.14D+00 9.21D-01 CP: 6.49D-01 1.08D+00 7.28D-01 8.93D-01 7.40D-01 E= -1706.29638021899 Delta-E= -0.000000000936 Rises=F Damp=F DIIS: error= 3.85D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.29638021899 IErMin=11 ErrMin= 3.85D-08 ErrMax= 3.85D-08 EMaxC= 1.00D-01 BMatC= 6.06D-13 BMatP= 7.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.552D-04 0.948D-04 0.310D-04-0.230D-03-0.133D-02-0.134D-02 Coeff-Com: -0.101D-01 0.602D-02 0.130D+00 0.282D+00 0.595D+00 Coeff: -0.552D-04 0.948D-04 0.310D-04-0.230D-03-0.133D-02-0.134D-02 Coeff: -0.101D-01 0.602D-02 0.130D+00 0.282D+00 0.595D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.40D-08 MaxDP=5.62D-07 DE=-9.36D-10 OVMax= 2.28D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 7.44D-09 CP: 1.00D+00 1.43D+00 8.48D-01 1.14D+00 9.22D-01 CP: 6.49D-01 1.08D+00 7.40D-01 9.26D-01 9.67D-01 CP: 1.04D+00 E= -1706.29638021918 Delta-E= -0.000000000193 Rises=F Damp=F DIIS: error= 2.66D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.29638021918 IErMin=12 ErrMin= 2.66D-08 ErrMax= 2.66D-08 EMaxC= 1.00D-01 BMatC= 2.41D-13 BMatP= 6.06D-13 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.524D-05 0.175D-04 0.191D-04 0.196D-03 0.246D-03 0.642D-06 Coeff-Com: -0.233D-01-0.256D-01-0.126D-01 0.446D-01 0.425D+00 0.592D+00 Coeff: -0.524D-05 0.175D-04 0.191D-04 0.196D-03 0.246D-03 0.642D-06 Coeff: -0.233D-01-0.256D-01-0.126D-01 0.446D-01 0.425D+00 0.592D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.43D-09 MaxDP=3.46D-07 DE=-1.93D-10 OVMax= 1.80D-06 SCF Done: E(RB+HF-LYP) = -1706.29638022 A.U. after 12 cycles Convg = 0.9434D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865515225463D+02 PE=-1.023202262014D+04 EE= 4.477900038786D+03 Leave Link 502 at Sun Jul 20 17:42:03 2008, MaxMem= 1009254400 cpu: 1927.4 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031761D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44813049D-01 Leave Link 801 at Sun Jul 20 17:42:14 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun Jul 20 17:42:50 2008, MaxMem= 1009254400 cpu: 100.7 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 21. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jul 20 17:43:02 2008, MaxMem= 1009254400 cpu: 4.5 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Jul 20 17:59:16 2008, MaxMem= 1009254400 cpu: 3842.2 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 2 vectors were produced by pass 20. 1 vectors were produced by pass 21. Inv2: IOpt= 1 Iter= 1 AM= 9.45D-16 Conv= 1.00D-12. Inverted reduced A of dimension 63 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.411399D+03 2 0.131188D+00 0.377864D+03 3 -0.289425D+00 0.119307D+00 0.707923D+03 Isotropic polarizability for W= 0.000000 499.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jul 20 18:24:33 2008, MaxMem= 1009254400 cpu: 5993.7 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37987 -10.26657 -10.26462 -10.24993 -10.24218 Alpha occ. eigenvalues -- -10.23967 -3.60251 -3.60235 -3.60217 -3.60197 Alpha occ. eigenvalues -- -3.60181 -3.60163 -3.60161 -3.60133 -3.58420 Alpha occ. eigenvalues -- -3.57541 -2.24299 -2.24248 -2.24245 -2.24234 Alpha occ. eigenvalues -- -2.24214 -2.24184 -2.24183 -2.24122 -2.24090 Alpha occ. eigenvalues -- -2.24043 -2.24038 -2.24005 -2.23979 -2.23966 Alpha occ. eigenvalues -- -2.23945 -2.23938 -2.23923 -2.23908 -2.23902 Alpha occ. eigenvalues -- -2.23893 -2.23866 -2.23862 -2.23846 -2.23836 Alpha occ. eigenvalues -- -2.22285 -2.22248 -2.22115 -2.21401 -2.21269 Alpha occ. eigenvalues -- -2.21266 -0.98562 -0.84022 -0.80084 -0.66791 Alpha occ. eigenvalues -- -0.66356 -0.56444 -0.51702 -0.50579 -0.46912 Alpha occ. eigenvalues -- -0.44385 -0.43235 -0.40196 -0.36746 -0.36624 Alpha occ. eigenvalues -- -0.36574 -0.36459 -0.36202 -0.36014 -0.36010 Alpha occ. eigenvalues -- -0.35608 -0.35505 -0.35500 -0.35450 -0.35403 Alpha occ. eigenvalues -- -0.35131 -0.35121 -0.34363 -0.34344 -0.33886 Alpha occ. eigenvalues -- -0.33878 -0.33777 -0.33427 -0.33286 -0.33272 Alpha occ. eigenvalues -- -0.33253 -0.32928 -0.32834 -0.32757 -0.32414 Alpha occ. eigenvalues -- -0.32386 -0.32143 -0.31738 -0.31685 -0.31265 Alpha occ. eigenvalues -- -0.31182 -0.31157 -0.30943 -0.30926 -0.30909 Alpha occ. eigenvalues -- -0.30731 -0.30491 -0.30229 -0.30224 -0.30124 Alpha occ. eigenvalues -- -0.30048 -0.29919 -0.29911 -0.29652 -0.29480 Alpha occ. eigenvalues -- -0.29373 -0.29366 -0.29310 -0.29049 -0.28960 Alpha occ. eigenvalues -- -0.28935 -0.27581 -0.21910 -0.19416 -0.19397 Alpha occ. eigenvalues -- -0.13414 Alpha virt. eigenvalues -- -0.08933 -0.08881 -0.07562 -0.07530 -0.06707 Alpha virt. eigenvalues -- -0.05169 -0.04855 -0.02864 -0.00923 -0.00642 Alpha virt. eigenvalues -- -0.00007 0.00621 0.00648 0.01288 0.01431 Alpha virt. eigenvalues -- 0.01725 0.01949 0.01956 0.03534 0.04193 Alpha virt. eigenvalues -- 0.05008 0.05045 0.05187 0.05778 0.06231 Alpha virt. eigenvalues -- 0.06324 0.06363 0.06844 0.07081 0.07609 Alpha virt. eigenvalues -- 0.07820 0.07923 0.08142 0.08288 0.08632 Alpha virt. eigenvalues -- 0.09547 0.09716 0.09863 0.10002 0.10028 Alpha virt. eigenvalues -- 0.10383 0.10554 0.10941 0.11249 0.11794 Alpha virt. eigenvalues -- 0.11915 0.12130 0.12303 0.12305 0.12337 Alpha virt. eigenvalues -- 0.13589 0.13794 0.15785 0.16214 0.16796 Alpha virt. eigenvalues -- 0.19883 0.21066 0.21254 0.21305 0.21547 Alpha virt. eigenvalues -- 0.21673 0.21793 0.23975 0.24625 0.25616 Alpha virt. eigenvalues -- 0.25757 0.26117 0.27193 0.27480 0.28518 Alpha virt. eigenvalues -- 0.28709 0.30043 0.30083 0.30794 0.31648 Alpha virt. eigenvalues -- 0.32053 0.32973 0.34494 0.34788 0.35362 Alpha virt. eigenvalues -- 0.36579 0.37042 0.37683 0.38977 0.40910 Alpha virt. eigenvalues -- 0.42081 0.43045 0.44331 0.45491 0.47380 Alpha virt. eigenvalues -- 0.53064 0.54755 0.55208 0.56753 0.56979 Alpha virt. eigenvalues -- 0.57147 0.57395 0.57988 0.58707 0.58763 Alpha virt. eigenvalues -- 0.59847 0.61024 0.62716 0.63452 0.66771 Alpha virt. eigenvalues -- 0.67054 0.67354 0.67411 0.67461 0.67739 Alpha virt. eigenvalues -- 0.67880 0.68718 0.71424 0.72299 0.72698 Alpha virt. eigenvalues -- 0.73486 0.74226 0.74243 0.74968 0.76634 Alpha virt. eigenvalues -- 0.76648 0.76722 0.79791 0.82913 0.86130 Alpha virt. eigenvalues -- 0.88175 0.89598 0.89601 0.90351 0.92005 Alpha virt. eigenvalues -- 0.92925 0.94175 0.94365 0.94872 0.94943 Alpha virt. eigenvalues -- 1.00582 1.00650 1.03034 1.04114 1.04553 Alpha virt. eigenvalues -- 1.06296 1.06542 1.08497 1.08722 1.08956 Alpha virt. eigenvalues -- 1.09584 1.12157 1.12436 1.12975 1.13176 Alpha virt. eigenvalues -- 1.13330 1.14244 1.19706 1.20951 1.21195 Alpha virt. eigenvalues -- 1.38334 1.45155 1.51879 1.59044 1.65558 Alpha virt. eigenvalues -- 1.67163 1.82794 1.83365 2.60537 2.81337 Alpha virt. eigenvalues -- 2.83621 3.42038 3.92849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.657860 -0.008778 -0.000907 -0.002420 0.002904 0.087418 2 Ag -0.008778 18.955196 0.081303 0.092518 0.075118 -0.004876 3 Ag -0.000907 0.081303 18.615538 0.017161 0.050554 0.057343 4 Ag -0.002420 0.092518 0.017161 18.643190 0.052748 0.012848 5 Ag 0.002904 0.075118 0.050554 0.052748 18.628062 0.060584 6 Ag 0.087418 -0.004876 0.057343 0.012848 0.060584 18.622969 7 Ag 0.092730 -0.006084 0.012944 0.057684 0.061070 0.047965 8 Ag 0.092433 -0.006095 0.012937 0.057946 0.014132 0.017612 9 Ag 0.087380 -0.004993 0.057308 0.012831 0.012100 0.054981 10 Ag 0.002930 0.075494 0.050359 0.052460 0.018074 0.012118 11 N 0.055625 0.000022 0.000308 0.000450 -0.000593 -0.004671 12 C -0.002570 0.000002 -0.000055 -0.000112 0.000047 -0.002529 13 C -0.002172 0.000002 -0.000130 -0.000065 0.000048 0.002377 14 C -0.002667 0.000000 -0.000002 0.000071 -0.000021 -0.000697 15 H 0.013515 -0.000001 -0.000021 -0.000343 0.000053 0.002055 16 C -0.002161 0.000000 0.000055 0.000002 -0.000023 0.000587 17 H 0.011252 -0.000001 -0.000257 -0.000024 0.000047 -0.003080 18 C -0.003747 0.000000 -0.000001 -0.000002 0.000000 0.000039 19 H 0.002545 0.000000 0.000000 -0.000012 0.000001 0.000159 20 H 0.002228 0.000000 -0.000010 0.000000 0.000001 -0.000270 21 H 0.000367 0.000000 0.000000 0.000000 0.000000 -0.000019 7 8 9 10 11 12 1 Ag 0.092730 0.092433 0.087380 0.002930 0.055625 -0.002570 2 Ag -0.006084 -0.006095 -0.004993 0.075494 0.000022 0.000002 3 Ag 0.012944 0.012937 0.057308 0.050359 0.000308 -0.000055 4 Ag 0.057684 0.057946 0.012831 0.052460 0.000450 -0.000112 5 Ag 0.061070 0.014132 0.012100 0.018074 -0.000593 0.000047 6 Ag 0.047965 0.017612 0.054981 0.012118 -0.004671 -0.002529 7 Ag 18.641734 0.058707 0.017539 0.014153 -0.004251 0.002139 8 Ag 0.058707 18.641991 0.048194 0.061134 -0.004103 0.002066 9 Ag 0.017539 0.048194 18.623201 0.060418 -0.004779 -0.002540 10 Ag 0.014153 0.061134 0.060418 18.627522 -0.000592 0.000046 11 N -0.004251 -0.004103 -0.004779 -0.000592 6.325462 0.463212 12 C 0.002139 0.002066 -0.002540 0.000046 0.463212 5.284655 13 C -0.002572 -0.002555 0.002431 0.000049 0.460776 -0.197105 14 C 0.000746 0.000763 -0.000702 -0.000021 -0.043979 0.451723 15 H -0.003415 -0.003454 0.002065 0.000049 -0.026366 0.326927 16 C -0.000570 -0.000556 0.000573 -0.000023 -0.042691 -0.028678 17 H 0.001843 0.001817 -0.003046 0.000050 -0.026846 0.006289 18 C -0.000019 -0.000021 0.000040 0.000000 -0.035024 -0.076999 19 H -0.000312 -0.000310 0.000161 0.000001 0.003534 -0.018250 20 H 0.000144 0.000141 -0.000272 0.000001 0.003420 0.000844 21 H -0.000009 -0.000008 -0.000020 0.000000 -0.000182 0.004086 13 14 15 16 17 18 1 Ag -0.002172 -0.002667 0.013515 -0.002161 0.011252 -0.003747 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000130 -0.000002 -0.000021 0.000055 -0.000257 -0.000001 4 Ag -0.000065 0.000071 -0.000343 0.000002 -0.000024 -0.000002 5 Ag 0.000048 -0.000021 0.000053 -0.000023 0.000047 0.000000 6 Ag 0.002377 -0.000697 0.002055 0.000587 -0.003080 0.000039 7 Ag -0.002572 0.000746 -0.003415 -0.000570 0.001843 -0.000019 8 Ag -0.002555 0.000763 -0.003454 -0.000556 0.001817 -0.000021 9 Ag 0.002431 -0.000702 0.002065 0.000573 -0.003046 0.000040 10 Ag 0.000049 -0.000021 0.000049 -0.000023 0.000050 0.000000 11 N 0.460776 -0.043979 -0.026366 -0.042691 -0.026846 -0.035024 12 C -0.197105 0.451723 0.326927 -0.028678 0.006289 -0.076999 13 C 5.278085 -0.028891 0.006479 0.453056 0.329752 -0.075674 14 C -0.028891 5.099036 -0.052080 -0.057356 -0.000917 0.527131 15 H 0.006479 -0.052080 0.488986 -0.000999 -0.000069 0.004350 16 C 0.453056 -0.057356 -0.000999 5.079660 -0.049297 0.528250 17 H 0.329752 -0.000917 -0.000069 -0.049297 0.475699 0.004479 18 C -0.075674 0.527131 0.004350 0.528250 0.004479 5.005476 19 H 0.000769 0.310862 0.002140 0.004657 0.000004 -0.017704 20 H -0.017864 0.004588 0.000004 0.314765 0.001810 -0.018552 21 H 0.004266 -0.025733 -0.000070 -0.023504 -0.000067 0.324392 19 20 21 1 Ag 0.002545 0.002228 0.000367 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000010 0.000000 4 Ag -0.000012 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000159 -0.000270 -0.000019 7 Ag -0.000312 0.000144 -0.000009 8 Ag -0.000310 0.000141 -0.000008 9 Ag 0.000161 -0.000272 -0.000020 10 Ag 0.000001 0.000001 0.000000 11 N 0.003534 0.003420 -0.000182 12 C -0.018250 0.000844 0.004086 13 C 0.000769 -0.017864 0.004266 14 C 0.310862 0.004588 -0.025733 15 H 0.002140 0.000004 -0.000070 16 C 0.004657 0.314765 -0.023504 17 H 0.000004 0.001810 -0.000067 18 C -0.017704 -0.018552 0.324392 19 H 0.481726 -0.000076 -0.001610 20 H -0.000076 0.465352 -0.001682 21 H -0.001610 -0.001682 0.476886 Mulliken atomic charges: 1 1 Ag -0.083768 2 Ag -0.248827 3 Ag 0.045573 4 Ag 0.003068 5 Ag 0.025096 6 Ag 0.037089 7 Ag 0.007836 8 Ag 0.007227 9 Ag 0.037128 10 Ag 0.025779 11 N -0.118731 12 C -0.213199 13 C -0.211061 14 C -0.181856 15 H 0.240195 16 C -0.175748 17 H 0.250563 18 C -0.166413 19 H 0.231717 20 H 0.245427 21 H 0.242906 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.083768 2 Ag -0.248827 3 Ag 0.045573 4 Ag 0.003068 5 Ag 0.025096 6 Ag 0.037089 7 Ag 0.007836 8 Ag 0.007227 9 Ag 0.037128 10 Ag 0.025779 11 N -0.118731 12 C 0.026996 13 C 0.039501 14 C 0.049861 15 H 0.000000 16 C 0.069679 17 H 0.000000 18 C 0.076493 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Ag 0.159475 2 Ag -0.327341 3 Ag 0.070571 4 Ag 0.034218 5 Ag 0.049837 6 Ag 0.049757 7 Ag 0.022537 8 Ag 0.022656 9 Ag 0.049473 10 Ag 0.050529 11 N -0.561541 12 C 0.114174 13 C 0.117099 14 C -0.117789 15 H 0.087828 16 C -0.114514 17 H 0.094832 18 C 0.073711 19 H 0.033201 20 H 0.047476 21 H 0.043810 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.159475 2 Ag -0.327341 3 Ag 0.070571 4 Ag 0.034218 5 Ag 0.049837 6 Ag 0.049757 7 Ag 0.022537 8 Ag 0.022656 9 Ag 0.049473 10 Ag 0.050529 11 N -0.561541 12 C 0.202002 13 C 0.211931 14 C -0.084588 15 H 0.000000 16 C -0.067038 17 H 0.000000 18 C 0.117521 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 16641.5983 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.9732 Y= -0.0003 Z= -9.6230 Tot= 9.8232 Quadrupole moment (field-independent basis, Debye-Ang): XX= -226.4817 YY= -236.6985 ZZ= -240.7714 XY= 0.0428 XZ= 5.2325 YZ= -0.0331 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.1688 YY= -2.0480 ZZ= -6.1209 XY= 0.0428 XZ= 5.2325 YZ= -0.0331 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 17.4399 YYY= 0.0298 ZZZ= -2221.3220 XYY= 5.4660 XXY= 0.0084 XXZ= -628.2990 XZZ= 36.2695 YZZ= -0.2621 YYZ= -588.2101 XYZ= -0.1878 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2409.2089 YYYY= -2207.3489 ZZZZ=-25230.5751 XXXY= -0.1474 XXXZ= 53.4778 YYYX= -0.4795 YYYZ= -0.9595 ZZZX= 159.9949 ZZZY= -2.9136 XXYY= -783.2299 XXZZ= -4265.8548 YYZZ= -4385.1353 XXYZ= -0.3274 YYXZ= 17.0439 ZZXY= 0.6009 N-N= 3.261274678591D+03 E-N=-1.023202262434D+04 KE= 7.865515225463D+02 Exact polarizability: 411.399 0.131 377.864 -0.289 0.119 707.923 Approx polarizability:1093.388 0.3491004.689 1.097 0.1601513.737 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jul 20 18:24:44 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole = 7.76311456D-01-1.07340604D-04-3.78598673D+00 Polarizability= 4.11399234D+02 1.31187914D-01 3.77863840D+02 -2.89424581D-01 1.19307451D-01 7.07922931D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000514170 -0.000015227 0.000069222 2 47 -0.000444109 0.000009811 -0.000012345 3 47 0.000249153 -0.000002675 0.000077431 4 47 0.000246305 -0.000001454 0.000000984 5 47 -0.000119722 -0.000072828 0.000028398 6 47 0.000101641 -0.000234833 -0.000035302 7 47 -0.000012677 0.000163041 -0.000060359 8 47 -0.000015994 -0.000157647 -0.000055104 9 47 0.000101934 0.000240736 -0.000034170 10 47 -0.000119483 0.000066005 0.000037383 11 7 -0.000379007 0.000001479 0.000028685 12 6 0.000249948 0.000004972 -0.000366171 13 6 0.000402199 0.000003467 0.000258148 14 6 0.000098363 -0.000003425 0.000472444 15 1 -0.000040178 -0.000002046 0.000246058 16 6 0.000017914 -0.000002299 -0.000430437 17 1 -0.000043185 -0.000000695 -0.000196272 18 6 0.000191436 0.000008949 -0.000012996 19 1 -0.000108195 -0.000001518 -0.000126719 20 1 -0.000059456 -0.000001016 0.000108245 21 1 0.000197283 -0.000002798 0.000002878 ------------------------------------------------------------------- Cartesian Forces: Max 0.000514170 RMS 0.000179957 Leave Link 716 at Sun Jul 20 18:24:55 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=1 IStep= 2. Leave Link 106 at Sun Jul 20 18:25:06 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745048237 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 18:25:17 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) 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= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 18:25:44 2008, MaxMem= 1009254400 cpu: 63.8 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 3261.2744668222 hartrees. Leave Link 303 at Sun Jul 20 18:25:55 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Jul 20 18:26:06 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 625319 IEndB= 625319 NGot=1009254400 MDV=1008738442 LenX=1008738442 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564750076 DIIS: error= 1.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564750076 IErMin= 1 ErrMin= 1.76D-03 ErrMax= 1.76D-03 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 1.64D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 GapD= 0.045 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.21D-04 MaxDP=8.81D-03 OVMax= 4.76D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.02D-05 CP: 1.00D+00 E= -1706.29585778328 Delta-E= -0.000210282511 Rises=F Damp=T DIIS: error= 4.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29585778328 IErMin= 2 ErrMin= 4.31D-04 ErrMax= 4.31D-04 EMaxC= 1.00D-01 BMatC= 2.77D-05 BMatP= 1.64D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.31D-03 Coeff-Com: -0.852D-01 0.109D+01 Coeff-En: 0.586D-01 0.941D+00 Coeff: -0.846D-01 0.108D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=2.61D-03 DE=-2.10D-04 OVMax= 2.63D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.49D-04 CP: 1.00D+00 1.71D+00 E= -1706.29628792593 Delta-E= -0.000430142658 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29628792593 IErMin= 3 ErrMin= 2.50D-04 ErrMax= 2.50D-04 EMaxC= 1.00D-01 BMatC= 2.48D-05 BMatP= 2.77D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Coeff-Com: -0.134D-01 0.500D+00 0.514D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.133D-01 0.498D+00 0.515D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.02D-05 MaxDP=9.66D-04 DE=-4.30D-04 OVMax= 1.89D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.04D-05 CP: 1.00D+00 1.52D+00 8.56D-01 E= -1706.29632071495 Delta-E= -0.000032789017 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29632071495 IErMin= 4 ErrMin= 3.75D-05 ErrMax= 3.75D-05 EMaxC= 1.00D-01 BMatC= 7.77D-07 BMatP= 2.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-01 0.232D-01 0.128D+00 0.814D+00 Coeff: 0.346D-01 0.232D-01 0.128D+00 0.814D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=3.83D-04 DE=-3.28D-05 OVMax= 2.86D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 1.50D+00 8.47D-01 1.19D+00 E= -1706.29632166878 Delta-E= -0.000000953833 Rises=F Damp=F DIIS: error= 3.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29632166878 IErMin= 5 ErrMin= 3.07D-05 ErrMax= 3.07D-05 EMaxC= 1.00D-01 BMatC= 7.78D-08 BMatP= 7.77D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-01-0.406D-01-0.713D-02 0.168D+00 0.856D+00 Coeff: 0.243D-01-0.406D-01-0.713D-02 0.168D+00 0.856D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.19D-06 MaxDP=1.05D-04 DE=-9.54D-07 OVMax= 2.22D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.55D-06 CP: 1.00D+00 1.49D+00 8.62D-01 1.20D+00 8.95D-01 E= -1706.29632185968 Delta-E= -0.000000190900 Rises=F Damp=F DIIS: error= 5.51D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29632185968 IErMin= 6 ErrMin= 5.51D-06 ErrMax= 5.51D-06 EMaxC= 1.00D-01 BMatC= 8.27D-09 BMatP= 7.78D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.132D-01-0.234D-01-0.646D-02 0.771D-01 0.484D+00 0.456D+00 Coeff: 0.132D-01-0.234D-01-0.646D-02 0.771D-01 0.484D+00 0.456D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.77D-07 MaxDP=2.39D-05 DE=-1.91D-07 OVMax= 3.19D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.04D-07 CP: 1.00D+00 1.49D+00 8.63D-01 1.20D+00 9.01D-01 CP: 8.15D-01 E= -1706.29632186710 Delta-E= -0.000000007414 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29632186710 IErMin= 7 ErrMin= 2.66D-06 ErrMax= 2.66D-06 EMaxC= 1.00D-01 BMatC= 7.17D-10 BMatP= 8.27D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.228D-02-0.438D-02-0.181D-02 0.796D-02 0.895D-01 0.238D+00 Coeff-Com: 0.668D+00 Coeff: 0.228D-02-0.438D-02-0.181D-02 0.796D-02 0.895D-01 0.238D+00 Coeff: 0.668D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.49D-07 MaxDP=1.12D-05 DE=-7.41D-09 OVMax= 1.76D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.16D-07 CP: 1.00D+00 1.49D+00 8.63D-01 1.20D+00 9.05D-01 CP: 8.66D-01 8.92D-01 E= -1706.29632186383 Delta-E= 0.000000003267 Rises=F Damp=F DIIS: error= 1.79D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29632186710 IErMin= 8 ErrMin= 1.79D-06 ErrMax= 1.79D-06 EMaxC= 1.00D-01 BMatC= 3.37D-10 BMatP= 7.17D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.192D-04-0.213D-03-0.465D-03-0.419D-02 0.352D-02 0.115D+00 Coeff-Com: 0.486D+00 0.400D+00 Coeff: -0.192D-04-0.213D-03-0.465D-03-0.419D-02 0.352D-02 0.115D+00 Coeff: 0.486D+00 0.400D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.38D-07 MaxDP=4.87D-06 DE= 3.27D-09 OVMax= 1.08D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 9.37D-08 CP: 1.00D+00 1.49D+00 8.63D-01 1.20D+00 9.06D-01 CP: 8.82D-01 9.07D-01 5.52D-01 E= -1706.29632186741 Delta-E= -0.000000003582 Rises=F Damp=F DIIS: error= 2.21D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.29632186741 IErMin= 9 ErrMin= 2.21D-07 ErrMax= 2.21D-07 EMaxC= 1.00D-01 BMatC= 1.32D-11 BMatP= 3.37D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-03 0.298D-03-0.652D-04-0.315D-02-0.675D-02 0.369D-01 Coeff-Com: 0.190D+00 0.221D+00 0.562D+00 Coeff: -0.224D-03 0.298D-03-0.652D-04-0.315D-02-0.675D-02 0.369D-01 Coeff: 0.190D+00 0.221D+00 0.562D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.45D-08 MaxDP=2.51D-06 DE=-3.58D-09 OVMax= 5.34D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.27D-08 CP: 1.00D+00 1.49D+00 8.63D-01 1.20D+00 9.06D-01 CP: 8.90D-01 9.07D-01 6.50D-01 6.18D-01 E= -1706.29632186611 Delta-E= 0.000000001309 Rises=F Damp=F DIIS: error= 1.49D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.29632186741 IErMin=10 ErrMin= 1.49D-07 ErrMax= 1.49D-07 EMaxC= 1.00D-01 BMatC= 5.15D-12 BMatP= 1.32D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.158D-03 0.242D-03 0.137D-04-0.170D-02-0.521D-02 0.100D-01 Coeff-Com: 0.672D-01 0.101D+00 0.416D+00 0.413D+00 Coeff: -0.158D-03 0.242D-03 0.137D-04-0.170D-02-0.521D-02 0.100D-01 Coeff: 0.672D-01 0.101D+00 0.416D+00 0.413D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.28D-08 MaxDP=1.08D-06 DE= 1.31D-09 OVMax= 2.33D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.45D-08 CP: 1.00D+00 1.49D+00 8.63D-01 1.20D+00 9.06D-01 CP: 8.91D-01 9.16D-01 6.02D-01 7.30D-01 7.72D-01 E= -1706.29632186647 Delta-E= -0.000000000360 Rises=F Damp=F DIIS: error= 2.14D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 9 EnMin= -1706.29632186741 IErMin=11 ErrMin= 2.14D-08 ErrMax= 2.14D-08 EMaxC= 1.00D-01 BMatC= 1.60D-13 BMatP= 5.15D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.121D-04 0.246D-04 0.655D-05 0.458D-04-0.164D-03-0.374D-02 Coeff-Com: -0.157D-01-0.983D-02 0.370D-01 0.140D+00 0.852D+00 Coeff: -0.121D-04 0.246D-04 0.655D-05 0.458D-04-0.164D-03-0.374D-02 Coeff: -0.157D-01-0.983D-02 0.370D-01 0.140D+00 0.852D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.81D-09 MaxDP=3.83D-07 DE=-3.60D-10 OVMax= 1.81D-06 SCF Done: E(RB+HF-LYP) = -1706.29632187 A.U. after 11 cycles Convg = 0.9807D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514875532D+02 PE=-1.023202228189D+04 EE= 4.477900005645D+03 Leave Link 502 at Sun Jul 20 18:33:38 2008, MaxMem= 1009254400 cpu: 1756.3 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031989D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44862197D-01 Leave Link 801 at Sun Jul 20 18:33:49 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun Jul 20 18:34:25 2008, MaxMem= 1009254400 cpu: 100.8 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 21. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jul 20 18:34:38 2008, MaxMem= 1009254400 cpu: 8.0 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Jul 20 18:50:52 2008, MaxMem= 1009254400 cpu: 3837.3 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 3 vectors were produced by pass 20. 1 vectors were produced by pass 21. Inv2: IOpt= 1 Iter= 1 AM= 7.41D-16 Conv= 1.00D-12. Inverted reduced A of dimension 64 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.410764D+03 2 0.130936D+00 0.378508D+03 3 0.117391D+00 0.645094D+00 0.707909D+03 Isotropic polarizability for W= 0.000000 499.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jul 20 19:16:10 2008, MaxMem= 1009254400 cpu: 6001.8 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37987 -10.26561 -10.26559 -10.24993 -10.24094 Alpha occ. eigenvalues -- -10.24092 -3.60252 -3.60237 -3.60206 -3.60195 Alpha occ. eigenvalues -- -3.60182 -3.60175 -3.60173 -3.60117 -3.58420 Alpha occ. eigenvalues -- -3.57541 -2.24300 -2.24248 -2.24245 -2.24234 Alpha occ. eigenvalues -- -2.24213 -2.24187 -2.24180 -2.24123 -2.24089 Alpha occ. eigenvalues -- -2.24046 -2.24035 -2.24005 -2.23980 -2.23961 Alpha occ. eigenvalues -- -2.23950 -2.23937 -2.23927 -2.23907 -2.23902 Alpha occ. eigenvalues -- -2.23891 -2.23872 -2.23856 -2.23845 -2.23830 Alpha occ. eigenvalues -- -2.22285 -2.22247 -2.22114 -2.21401 -2.21269 Alpha occ. eigenvalues -- -2.21266 -0.98561 -0.84020 -0.80084 -0.66790 Alpha occ. eigenvalues -- -0.66356 -0.56442 -0.51700 -0.50578 -0.46914 Alpha occ. eigenvalues -- -0.44387 -0.43234 -0.40200 -0.36745 -0.36624 Alpha occ. eigenvalues -- -0.36574 -0.36459 -0.36202 -0.36013 -0.36010 Alpha occ. eigenvalues -- -0.35607 -0.35504 -0.35500 -0.35450 -0.35403 Alpha occ. eigenvalues -- -0.35131 -0.35121 -0.34363 -0.34344 -0.33886 Alpha occ. eigenvalues -- -0.33878 -0.33777 -0.33427 -0.33281 -0.33278 Alpha occ. eigenvalues -- -0.33251 -0.32928 -0.32833 -0.32757 -0.32414 Alpha occ. eigenvalues -- -0.32385 -0.32143 -0.31739 -0.31684 -0.31265 Alpha occ. eigenvalues -- -0.31183 -0.31157 -0.30943 -0.30926 -0.30908 Alpha occ. eigenvalues -- -0.30730 -0.30491 -0.30232 -0.30220 -0.30124 Alpha occ. eigenvalues -- -0.30049 -0.29919 -0.29911 -0.29652 -0.29480 Alpha occ. eigenvalues -- -0.29372 -0.29366 -0.29310 -0.29049 -0.28961 Alpha occ. eigenvalues -- -0.28935 -0.27581 -0.21910 -0.19415 -0.19399 Alpha occ. eigenvalues -- -0.13414 Alpha virt. eigenvalues -- -0.08928 -0.08886 -0.07562 -0.07529 -0.06708 Alpha virt. eigenvalues -- -0.05168 -0.04855 -0.02863 -0.00913 -0.00654 Alpha virt. eigenvalues -- 0.00013 0.00615 0.00635 0.01333 0.01371 Alpha virt. eigenvalues -- 0.01738 0.01935 0.01975 0.03512 0.04195 Alpha virt. eigenvalues -- 0.04990 0.05065 0.05187 0.05800 0.06162 Alpha virt. eigenvalues -- 0.06327 0.06428 0.06712 0.07163 0.07651 Alpha virt. eigenvalues -- 0.07809 0.07880 0.08156 0.08282 0.08640 Alpha virt. eigenvalues -- 0.09542 0.09703 0.09870 0.09983 0.10152 Alpha virt. eigenvalues -- 0.10322 0.10594 0.10916 0.11216 0.11688 Alpha virt. eigenvalues -- 0.11945 0.12130 0.12199 0.12350 0.12548 Alpha virt. eigenvalues -- 0.13665 0.13702 0.15779 0.16234 0.16775 Alpha virt. eigenvalues -- 0.19876 0.21071 0.21256 0.21320 0.21538 Alpha virt. eigenvalues -- 0.21688 0.21764 0.23980 0.24618 0.25626 Alpha virt. eigenvalues -- 0.25753 0.26107 0.27192 0.27482 0.28507 Alpha virt. eigenvalues -- 0.28711 0.30002 0.30134 0.30788 0.31643 Alpha virt. eigenvalues -- 0.32062 0.32971 0.34492 0.34789 0.35379 Alpha virt. eigenvalues -- 0.36572 0.37022 0.37690 0.38979 0.40923 Alpha virt. eigenvalues -- 0.42082 0.43035 0.44332 0.45492 0.47379 Alpha virt. eigenvalues -- 0.53064 0.54766 0.55196 0.56753 0.56979 Alpha virt. eigenvalues -- 0.57147 0.57394 0.57987 0.58709 0.58762 Alpha virt. eigenvalues -- 0.59847 0.61024 0.62720 0.63446 0.66772 Alpha virt. eigenvalues -- 0.67053 0.67359 0.67404 0.67465 0.67737 Alpha virt. eigenvalues -- 0.67881 0.68718 0.71424 0.72299 0.72699 Alpha virt. eigenvalues -- 0.73486 0.74226 0.74244 0.74968 0.76614 Alpha virt. eigenvalues -- 0.76668 0.76722 0.79792 0.82913 0.86131 Alpha virt. eigenvalues -- 0.88175 0.89598 0.89601 0.90352 0.92005 Alpha virt. eigenvalues -- 0.92924 0.94176 0.94365 0.94873 0.94943 Alpha virt. eigenvalues -- 1.00581 1.00651 1.03041 1.04115 1.04552 Alpha virt. eigenvalues -- 1.06297 1.06542 1.08497 1.08742 1.08939 Alpha virt. eigenvalues -- 1.09582 1.12229 1.12371 1.12978 1.13203 Alpha virt. eigenvalues -- 1.13324 1.14213 1.19708 1.20951 1.21188 Alpha virt. eigenvalues -- 1.38335 1.45149 1.51878 1.59044 1.65559 Alpha virt. eigenvalues -- 1.67162 1.82794 1.83367 2.60537 2.81336 Alpha virt. eigenvalues -- 2.83623 3.42037 3.92850 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.657941 -0.008789 -0.001352 -0.001458 0.002537 0.086468 2 Ag -0.008789 18.955254 0.085603 0.085238 0.072186 -0.004295 3 Ag -0.001352 0.085603 18.628455 0.016827 0.050712 0.057664 4 Ag -0.001458 0.085238 0.016827 18.629312 0.051123 0.011679 5 Ag 0.002537 0.072186 0.050712 0.051123 18.616511 0.059943 6 Ag 0.086468 -0.004295 0.057664 0.011679 0.059943 18.621740 7 Ag 0.086718 -0.004184 0.011705 0.057479 0.059690 0.044604 8 Ag 0.093288 -0.006679 0.013856 0.058060 0.012991 0.017591 9 Ag 0.093301 -0.006887 0.057949 0.013811 0.012973 0.056947 10 Ag 0.002878 0.081409 0.052106 0.052390 0.018349 0.013477 11 N 0.055595 0.000022 0.000360 0.000371 -0.000546 -0.003739 12 C -0.002344 0.000002 -0.000060 -0.000125 0.000044 -0.002584 13 C -0.002333 0.000002 -0.000124 -0.000060 0.000041 0.002302 14 C -0.002406 0.000000 0.000000 0.000062 -0.000021 -0.000631 15 H 0.012388 -0.000001 -0.000021 -0.000296 0.000042 0.001899 16 C -0.002399 0.000000 0.000062 0.000000 -0.000021 0.000755 17 H 0.012324 -0.000001 -0.000294 -0.000022 0.000040 -0.003503 18 C -0.003741 0.000000 -0.000002 -0.000002 0.000000 0.000012 19 H 0.002383 0.000000 0.000000 -0.000011 0.000001 0.000147 20 H 0.002378 0.000000 -0.000011 0.000000 0.000001 -0.000296 21 H 0.000366 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.086718 0.093288 0.093301 0.002878 0.055595 -0.002344 2 Ag -0.004184 -0.006679 -0.006887 0.081409 0.000022 0.000002 3 Ag 0.011705 0.013856 0.057949 0.052106 0.000360 -0.000060 4 Ag 0.057479 0.058060 0.013811 0.052390 0.000371 -0.000125 5 Ag 0.059690 0.012991 0.012973 0.018349 -0.000546 0.000044 6 Ag 0.044604 0.017591 0.056947 0.013477 -0.003739 -0.002584 7 Ag 18.621201 0.056677 0.017519 0.013496 -0.003795 0.002359 8 Ag 0.056677 18.643351 0.051611 0.061379 -0.005033 0.002134 9 Ag 0.017519 0.051611 18.643865 0.061385 -0.005232 -0.002490 10 Ag 0.013496 0.061379 0.061385 18.639647 -0.000612 0.000054 11 N -0.003795 -0.005033 -0.005232 -0.000612 6.325499 0.461972 12 C 0.002359 0.002134 -0.002490 0.000054 0.461972 5.281225 13 C -0.002608 -0.002486 0.002205 0.000055 0.462016 -0.197088 14 C 0.000748 0.000589 -0.000634 -0.000022 -0.043331 0.452382 15 H -0.003493 -0.003028 0.001995 0.000053 -0.026621 0.328400 16 C -0.000637 -0.000620 0.000565 -0.000023 -0.043332 -0.028790 17 H 0.001909 0.001968 -0.002967 0.000058 -0.026612 0.006386 18 C 0.000014 0.000003 0.000005 0.000000 -0.035029 -0.076343 19 H -0.000300 -0.000283 0.000156 0.000001 0.003476 -0.018053 20 H 0.000148 0.000154 -0.000283 0.000001 0.003478 0.000808 21 H -0.000014 -0.000014 -0.000014 0.000000 -0.000182 0.004174 13 14 15 16 17 18 1 Ag -0.002333 -0.002406 0.012388 -0.002399 0.012324 -0.003741 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000124 0.000000 -0.000021 0.000062 -0.000294 -0.000002 4 Ag -0.000060 0.000062 -0.000296 0.000000 -0.000022 -0.000002 5 Ag 0.000041 -0.000021 0.000042 -0.000021 0.000040 0.000000 6 Ag 0.002302 -0.000631 0.001899 0.000755 -0.003503 0.000012 7 Ag -0.002608 0.000748 -0.003493 -0.000637 0.001909 0.000014 8 Ag -0.002486 0.000589 -0.003028 -0.000620 0.001968 0.000003 9 Ag 0.002205 -0.000634 0.001995 0.000565 -0.002967 0.000005 10 Ag 0.000055 -0.000022 0.000053 -0.000023 0.000058 0.000000 11 N 0.462016 -0.043331 -0.026621 -0.043332 -0.026612 -0.035029 12 C -0.197088 0.452382 0.328400 -0.028790 0.006386 -0.076343 13 C 5.281335 -0.028781 0.006383 0.452409 0.328392 -0.076368 14 C -0.028781 5.089248 -0.050670 -0.057386 -0.000958 0.527731 15 H 0.006383 -0.050670 0.482242 -0.000958 -0.000069 0.004415 16 C 0.452409 -0.057386 -0.000958 5.089275 -0.050675 0.527727 17 H 0.328392 -0.000958 -0.000069 -0.050675 0.482355 0.004416 18 C -0.076368 0.527731 0.004415 0.527727 0.004416 5.005509 19 H 0.000807 0.312903 0.001971 0.004621 0.000004 -0.018156 20 H -0.018054 0.004621 0.000004 0.312874 0.001973 -0.018145 21 H 0.004175 -0.024613 -0.000068 -0.024618 -0.000068 0.324392 19 20 21 1 Ag 0.002383 0.002378 0.000366 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000147 -0.000296 -0.000014 7 Ag -0.000300 0.000148 -0.000014 8 Ag -0.000283 0.000154 -0.000014 9 Ag 0.000156 -0.000283 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003476 0.003478 -0.000182 12 C -0.018053 0.000808 0.004174 13 C 0.000807 -0.018054 0.004175 14 C 0.312903 0.004621 -0.024613 15 H 0.001971 0.000004 -0.000068 16 C 0.004621 0.312874 -0.024618 17 H 0.000004 0.001973 -0.000068 18 C -0.018156 -0.018145 0.324392 19 H 0.473411 -0.000076 -0.001646 20 H -0.000076 0.473498 -0.001646 21 H -0.001646 -0.001646 0.476868 Mulliken atomic charges: 1 1 Ag -0.083745 2 Ag -0.248880 3 Ag 0.026564 4 Ag 0.025620 5 Ag 0.043404 6 Ag 0.039834 7 Ag 0.040762 8 Ag 0.004490 9 Ag 0.004221 10 Ag 0.003918 11 N -0.118725 12 C -0.212061 13 C -0.212220 14 C -0.178831 15 H 0.245433 16 C -0.178830 17 H 0.245344 18 C -0.166440 19 H 0.238645 20 H 0.238575 21 H 0.242923 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.083745 2 Ag -0.248880 3 Ag 0.026564 4 Ag 0.025620 5 Ag 0.043404 6 Ag 0.039834 7 Ag 0.040762 8 Ag 0.004490 9 Ag 0.004221 10 Ag 0.003918 11 N -0.118725 12 C 0.033373 13 C 0.033124 14 C 0.059814 15 H 0.000000 16 C 0.059745 17 H 0.000000 18 C 0.076482 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Ag 0.159604 2 Ag -0.327422 3 Ag 0.053316 4 Ag 0.052465 5 Ag 0.067045 6 Ag 0.050102 7 Ag 0.050063 8 Ag 0.022286 9 Ag 0.021968 10 Ag 0.032357 11 N -0.561487 12 C 0.115739 13 C 0.115604 14 C -0.116204 15 H 0.091378 16 C -0.116300 17 H 0.091200 18 C 0.073762 19 H 0.040390 20 H 0.040310 21 H 0.043823 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.159604 2 Ag -0.327422 3 Ag 0.053316 4 Ag 0.052465 5 Ag 0.067045 6 Ag 0.050102 7 Ag 0.050063 8 Ag 0.022286 9 Ag 0.021968 10 Ag 0.032357 11 N -0.561487 12 C 0.207117 13 C 0.206803 14 C -0.075814 15 H 0.000000 16 C -0.075991 17 H 0.000000 18 C 0.117585 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 16641.6024 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0002 Y= -1.8158 Z= -9.6244 Tot= 9.7942 Quadrupole moment (field-independent basis, Debye-Ang): XX= -226.3677 YY= -236.8107 ZZ= -240.7787 XY= 0.0434 XZ= -0.0381 YZ= -6.0045 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2847 YY= -2.1583 ZZ= -6.1264 XY= 0.0434 XZ= -0.0381 YZ= -6.0045 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1694 YYY= -15.9982 ZZZ= -2221.4226 XYY= 0.0503 XXY= -5.4656 XXZ= -627.8629 XZZ= -0.2757 YZZ= -34.0833 YYZ= -588.6606 XYZ= -0.1906 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2406.4652 YYYY= -2210.0403 ZZZZ=-25231.3128 XXXY= -0.1431 XXXZ= -0.0272 YYYX= -0.4749 YYYZ= -59.6921 ZZZX= -2.4523 ZZZY= -178.8797 XXYY= -783.2360 XXZZ= -4263.5057 YYZZ= -4387.5422 XXYZ= -17.4697 YYXZ= -0.0080 ZZXY= 0.5813 N-N= 3.261274466822D+03 E-N=-1.023202227846D+04 KE= 7.865514875532D+02 Exact polarizability: 410.764 0.131 378.508 0.117 0.645 707.909 Approx polarizability:1092.244 0.3421005.793 0.175 -0.2611513.714 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jul 20 19:16:21 2008, MaxMem= 1009254400 cpu: 2.7 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-6.55168914D-05-7.14383706D-01-3.78654505D+00 Polarizability= 4.10764458D+02 1.30935866D-01 3.78508314D+02 1.17390929D-01 6.45093606D-01 7.07908978D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000022062 0.000431131 0.000068979 2 47 0.000011194 0.000469247 -0.000011591 3 47 -0.000033728 0.000109805 0.000032383 4 47 0.000024805 0.000110321 0.000024392 5 47 -0.000003829 -0.000356380 0.000069566 6 47 0.000253422 -0.000093526 -0.000033870 7 47 -0.000242641 -0.000089271 -0.000038784 8 47 0.000149933 -0.000004474 -0.000058933 9 47 -0.000141384 0.000001087 -0.000055785 10 47 -0.000002863 -0.000152673 0.000017680 11 7 0.000011608 0.000083237 0.000031493 12 6 -0.000079821 0.000061099 -0.000057216 13 6 0.000073730 0.000059828 -0.000061120 14 6 0.000039978 0.000240453 0.000019899 15 1 0.000011795 -0.000206620 0.000020779 16 6 -0.000041580 0.000242054 0.000025229 17 1 -0.000009424 -0.000205489 0.000022639 18 6 -0.000003128 0.000187678 -0.000009745 19 1 -0.000010437 -0.000301523 -0.000003631 20 1 0.000013469 -0.000301142 -0.000005547 21 1 0.000000962 -0.000284842 0.000003182 ------------------------------------------------------------------- Cartesian Forces: Max 0.000469247 RMS 0.000145060 Leave Link 716 at Sun Jul 20 19:16:32 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 1. Leave Link 106 at Sun Jul 20 19:16:43 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 -0.0019 0.0000 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745048237 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 19:16:54 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) 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= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 19:17:21 2008, MaxMem= 1009254400 cpu: 63.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 3261.2745428252 hartrees. Leave Link 303 at Sun Jul 20 19:17:32 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Jul 20 19:17:44 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 625319 IEndB= 625319 NGot=1009254400 MDV=1008738442 LenX=1008738442 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.29564613866 DIIS: error= 1.76D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.29564613866 IErMin= 1 ErrMin= 1.76D-03 ErrMax= 1.76D-03 EMaxC= 1.00D-01 BMatC= 1.64D-04 BMatP= 1.64D-04 IDIUse=3 WtCom= 9.82D-01 WtEn= 1.76D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.045 Goal= None Shift= 0.000 GapD= 0.045 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=3.21D-04 MaxDP=8.81D-03 OVMax= 4.76D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 8.02D-05 CP: 1.00D+00 E= -1706.29585643007 Delta-E= -0.000210291406 Rises=F Damp=T DIIS: error= 4.31D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.29585643007 IErMin= 2 ErrMin= 4.31D-04 ErrMax= 4.31D-04 EMaxC= 1.00D-01 BMatC= 2.77D-05 BMatP= 1.64D-04 IDIUse=3 WtCom= 9.96D-01 WtEn= 4.31D-03 Coeff-Com: -0.852D-01 0.109D+01 Coeff-En: 0.586D-01 0.941D+00 Coeff: -0.846D-01 0.108D+01 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.60D-04 MaxDP=2.61D-03 DE=-2.10D-04 OVMax= 2.63D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 1.49D-04 CP: 1.00D+00 1.71D+00 E= -1706.29628657677 Delta-E= -0.000430146697 Rises=F Damp=F DIIS: error= 2.50D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.29628657677 IErMin= 3 ErrMin= 2.50D-04 ErrMax= 2.50D-04 EMaxC= 1.00D-01 BMatC= 2.48D-05 BMatP= 2.77D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.50D-03 Coeff-Com: -0.134D-01 0.500D+00 0.514D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: -0.133D-01 0.498D+00 0.515D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.02D-05 MaxDP=9.67D-04 DE=-4.30D-04 OVMax= 1.89D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 3.04D-05 CP: 1.00D+00 1.52D+00 8.56D-01 E= -1706.29631936584 Delta-E= -0.000032789072 Rises=F Damp=F DIIS: error= 3.75D-05 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.29631936584 IErMin= 4 ErrMin= 3.75D-05 ErrMax= 3.75D-05 EMaxC= 1.00D-01 BMatC= 7.78D-07 BMatP= 2.48D-05 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.346D-01 0.232D-01 0.128D+00 0.814D+00 Coeff: 0.346D-01 0.232D-01 0.128D+00 0.814D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.26D-05 MaxDP=3.83D-04 DE=-3.28D-05 OVMax= 2.86D-04 Cycle 5 Pass 1 IDiag 1: RMSU= 1.10D-05 CP: 1.00D+00 1.50D+00 8.47D-01 1.19D+00 E= -1706.29632031956 Delta-E= -0.000000953724 Rises=F Damp=F DIIS: error= 3.07D-05 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.29632031956 IErMin= 5 ErrMin= 3.07D-05 ErrMax= 3.07D-05 EMaxC= 1.00D-01 BMatC= 7.82D-08 BMatP= 7.78D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.243D-01-0.406D-01-0.697D-02 0.168D+00 0.855D+00 Coeff: 0.243D-01-0.406D-01-0.697D-02 0.168D+00 0.855D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.20D-06 MaxDP=1.07D-04 DE=-9.54D-07 OVMax= 2.22D-04 Cycle 6 Pass 1 IDiag 1: RMSU= 1.57D-06 CP: 1.00D+00 1.49D+00 8.62D-01 1.20D+00 8.95D-01 E= -1706.29632050898 Delta-E= -0.000000189416 Rises=F Damp=F DIIS: error= 6.80D-06 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.29632050898 IErMin= 6 ErrMin= 6.80D-06 ErrMax= 6.80D-06 EMaxC= 1.00D-01 BMatC= 9.54D-09 BMatP= 7.82D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.136D-01-0.241D-01-0.656D-02 0.799D-01 0.497D+00 0.440D+00 Coeff: 0.136D-01-0.241D-01-0.656D-02 0.799D-01 0.497D+00 0.440D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=7.36D-07 MaxDP=2.53D-05 DE=-1.89D-07 OVMax= 4.33D-05 Cycle 7 Pass 1 IDiag 1: RMSU= 6.48D-07 CP: 1.00D+00 1.49D+00 8.63D-01 1.20D+00 9.00D-01 CP: 7.89D-01 E= -1706.29632051801 Delta-E= -0.000000009028 Rises=F Damp=F DIIS: error= 3.10D-06 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.29632051801 IErMin= 7 ErrMin= 3.10D-06 ErrMax= 3.10D-06 EMaxC= 1.00D-01 BMatC= 9.43D-10 BMatP= 9.54D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.318D-02-0.596D-02-0.224D-02 0.134D-01 0.122D+00 0.250D+00 Coeff-Com: 0.620D+00 Coeff: 0.318D-02-0.596D-02-0.224D-02 0.134D-01 0.122D+00 0.250D+00 Coeff: 0.620D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.29D-07 MaxDP=1.26D-05 DE=-9.03D-09 OVMax= 2.62D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 2.83D-07 CP: 1.00D+00 1.49D+00 8.63D-01 1.20D+00 9.04D-01 CP: 8.50D-01 8.10D-01 E= -1706.29632051383 Delta-E= 0.000000004173 Rises=F Damp=F DIIS: error= 1.67D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 7 EnMin= -1706.29632051801 IErMin= 8 ErrMin= 1.67D-06 ErrMax= 1.67D-06 EMaxC= 1.00D-01 BMatC= 4.66D-10 BMatP= 9.43D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.283D-04-0.306D-03-0.507D-03-0.403D-02 0.542D-02 0.113D+00 Coeff-Com: 0.471D+00 0.415D+00 Coeff: 0.283D-04-0.306D-03-0.507D-03-0.403D-02 0.542D-02 0.113D+00 Coeff: 0.471D+00 0.415D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.87D-07 MaxDP=7.39D-06 DE= 4.17D-09 OVMax= 1.44D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 1.00D-07 CP: 1.00D+00 1.49D+00 8.63D-01 1.20D+00 9.05D-01 CP: 8.61D-01 8.86D-01 4.81D-01 E= -1706.29632051777 Delta-E= -0.000000003934 Rises=F Damp=F DIIS: error= 2.44D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 7 EnMin= -1706.29632051801 IErMin= 9 ErrMin= 2.44D-07 ErrMax= 2.44D-07 EMaxC= 1.00D-01 BMatC= 1.50D-11 BMatP= 4.66D-10 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.224D-03 0.286D-03-0.874D-04-0.332D-02-0.652D-02 0.395D-01 Coeff-Com: 0.198D+00 0.225D+00 0.548D+00 Coeff: -0.224D-03 0.286D-03-0.874D-04-0.332D-02-0.652D-02 0.395D-01 Coeff: 0.198D+00 0.225D+00 0.548D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=5.50D-08 MaxDP=2.57D-06 DE=-3.93D-09 OVMax= 5.14D-06 Cycle 10 Pass 1 IDiag 1: RMSU= 3.06D-08 CP: 1.00D+00 1.49D+00 8.63D-01 1.20D+00 9.06D-01 CP: 8.71D-01 8.70D-01 5.80D-01 7.01D-01 E= -1706.29632051708 Delta-E= 0.000000000684 Rises=F Damp=F DIIS: error= 1.32D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 7 EnMin= -1706.29632051801 IErMin=10 ErrMin= 1.32D-07 ErrMax= 1.32D-07 EMaxC= 1.00D-01 BMatC= 5.25D-12 BMatP= 1.50D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.160D-03 0.244D-03 0.137D-04-0.172D-02-0.525D-02 0.937D-02 Coeff-Com: 0.628D-01 0.905D-01 0.396D+00 0.448D+00 Coeff: -0.160D-03 0.244D-03 0.137D-04-0.172D-02-0.525D-02 0.937D-02 Coeff: 0.628D-01 0.905D-01 0.396D+00 0.448D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.15D-08 MaxDP=9.53D-07 DE= 6.84D-10 OVMax= 2.37D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 1.44D-08 CP: 1.00D+00 1.49D+00 8.63D-01 1.20D+00 9.06D-01 CP: 8.71D-01 8.84D-01 5.44D-01 7.57D-01 8.39D-01 E= -1706.29632051726 Delta-E= -0.000000000174 Rises=F Damp=F DIIS: error= 2.14D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin= 7 EnMin= -1706.29632051801 IErMin=11 ErrMin= 2.14D-08 ErrMax= 2.14D-08 EMaxC= 1.00D-01 BMatC= 1.43D-13 BMatP= 5.25D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.126D-04 0.254D-04 0.658D-05 0.371D-04-0.187D-03-0.343D-02 Coeff-Com: -0.142D-01-0.108D-01 0.324D-01 0.131D+00 0.865D+00 Coeff: -0.126D-04 0.254D-04 0.658D-05 0.371D-04-0.187D-03-0.343D-02 Coeff: -0.142D-01-0.108D-01 0.324D-01 0.131D+00 0.865D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=9.69D-09 MaxDP=3.73D-07 DE=-1.74D-10 OVMax= 1.79D-06 SCF Done: E(RB+HF-LYP) = -1706.29632052 A.U. after 11 cycles Convg = 0.9694D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865514872540D+02 PE=-1.023202240062D+04 EE= 4.477900050021D+03 Leave Link 502 at Sun Jul 20 19:25:12 2008, MaxMem= 1009254400 cpu: 1742.0 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12031741D+02 **** Warning!!: The smallest alpha delta epsilon is 0.44862044D-01 Leave Link 801 at Sun Jul 20 19:25:23 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun Jul 20 19:25:59 2008, MaxMem= 1009254400 cpu: 100.7 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 21. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jul 20 19:26:11 2008, MaxMem= 1009254400 cpu: 4.5 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Jul 20 19:42:22 2008, MaxMem= 1009254400 cpu: 3831.1 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 3 vectors were produced by pass 20. 1 vectors were produced by pass 21. Inv2: IOpt= 1 Iter= 1 AM= 5.70D-16 Conv= 1.00D-12. Inverted reduced A of dimension 64 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.410765D+03 2 0.131287D+00 0.378511D+03 3 0.119291D+00 -0.407629D+00 0.707912D+03 Isotropic polarizability for W= 0.000000 499.06 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jul 20 20:07:52 2008, MaxMem= 1009254400 cpu: 6047.2 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37987 -10.26561 -10.26559 -10.24993 -10.24094 Alpha occ. eigenvalues -- -10.24092 -3.60251 -3.60236 -3.60204 -3.60195 Alpha occ. eigenvalues -- -3.60182 -3.60175 -3.60174 -3.60118 -3.58420 Alpha occ. eigenvalues -- -3.57541 -2.24300 -2.24248 -2.24244 -2.24234 Alpha occ. eigenvalues -- -2.24214 -2.24188 -2.24180 -2.24123 -2.24089 Alpha occ. eigenvalues -- -2.24046 -2.24035 -2.24005 -2.23980 -2.23961 Alpha occ. eigenvalues -- -2.23950 -2.23937 -2.23927 -2.23907 -2.23903 Alpha occ. eigenvalues -- -2.23890 -2.23872 -2.23857 -2.23845 -2.23831 Alpha occ. eigenvalues -- -2.22285 -2.22248 -2.22114 -2.21401 -2.21269 Alpha occ. eigenvalues -- -2.21266 -0.98561 -0.84021 -0.80084 -0.66790 Alpha occ. eigenvalues -- -0.66356 -0.56442 -0.51700 -0.50578 -0.46914 Alpha occ. eigenvalues -- -0.44387 -0.43234 -0.40200 -0.36745 -0.36624 Alpha occ. eigenvalues -- -0.36574 -0.36459 -0.36202 -0.36013 -0.36010 Alpha occ. eigenvalues -- -0.35607 -0.35504 -0.35500 -0.35450 -0.35403 Alpha occ. eigenvalues -- -0.35131 -0.35121 -0.34363 -0.34344 -0.33886 Alpha occ. eigenvalues -- -0.33878 -0.33777 -0.33427 -0.33281 -0.33278 Alpha occ. eigenvalues -- -0.33251 -0.32928 -0.32833 -0.32757 -0.32414 Alpha occ. eigenvalues -- -0.32385 -0.32143 -0.31739 -0.31684 -0.31265 Alpha occ. eigenvalues -- -0.31182 -0.31157 -0.30943 -0.30926 -0.30908 Alpha occ. eigenvalues -- -0.30731 -0.30491 -0.30232 -0.30220 -0.30124 Alpha occ. eigenvalues -- -0.30049 -0.29919 -0.29911 -0.29652 -0.29480 Alpha occ. eigenvalues -- -0.29372 -0.29366 -0.29310 -0.29049 -0.28961 Alpha occ. eigenvalues -- -0.28934 -0.27581 -0.21910 -0.19415 -0.19399 Alpha occ. eigenvalues -- -0.13414 Alpha virt. eigenvalues -- -0.08928 -0.08886 -0.07562 -0.07529 -0.06708 Alpha virt. eigenvalues -- -0.05168 -0.04854 -0.02864 -0.00913 -0.00653 Alpha virt. eigenvalues -- 0.00013 0.00616 0.00634 0.01333 0.01370 Alpha virt. eigenvalues -- 0.01738 0.01935 0.01974 0.03512 0.04195 Alpha virt. eigenvalues -- 0.04990 0.05065 0.05187 0.05801 0.06162 Alpha virt. eigenvalues -- 0.06327 0.06429 0.06713 0.07162 0.07651 Alpha virt. eigenvalues -- 0.07809 0.07879 0.08156 0.08282 0.08640 Alpha virt. eigenvalues -- 0.09543 0.09703 0.09870 0.09982 0.10152 Alpha virt. eigenvalues -- 0.10323 0.10594 0.10915 0.11217 0.11688 Alpha virt. eigenvalues -- 0.11945 0.12130 0.12199 0.12350 0.12548 Alpha virt. eigenvalues -- 0.13665 0.13701 0.15778 0.16235 0.16774 Alpha virt. eigenvalues -- 0.19876 0.21072 0.21256 0.21317 0.21541 Alpha virt. eigenvalues -- 0.21688 0.21764 0.23980 0.24618 0.25626 Alpha virt. eigenvalues -- 0.25753 0.26107 0.27192 0.27482 0.28507 Alpha virt. eigenvalues -- 0.28711 0.30004 0.30132 0.30788 0.31644 Alpha virt. eigenvalues -- 0.32062 0.32971 0.34492 0.34789 0.35379 Alpha virt. eigenvalues -- 0.36572 0.37022 0.37690 0.38979 0.40923 Alpha virt. eigenvalues -- 0.42082 0.43034 0.44332 0.45492 0.47379 Alpha virt. eigenvalues -- 0.53064 0.54766 0.55196 0.56753 0.56979 Alpha virt. eigenvalues -- 0.57147 0.57393 0.57987 0.58709 0.58762 Alpha virt. eigenvalues -- 0.59847 0.61024 0.62720 0.63446 0.66772 Alpha virt. eigenvalues -- 0.67054 0.67359 0.67397 0.67473 0.67737 Alpha virt. eigenvalues -- 0.67881 0.68718 0.71424 0.72299 0.72698 Alpha virt. eigenvalues -- 0.73486 0.74226 0.74244 0.74968 0.76621 Alpha virt. eigenvalues -- 0.76661 0.76722 0.79792 0.82913 0.86131 Alpha virt. eigenvalues -- 0.88174 0.89598 0.89601 0.90351 0.92005 Alpha virt. eigenvalues -- 0.92924 0.94175 0.94366 0.94873 0.94943 Alpha virt. eigenvalues -- 1.00582 1.00651 1.03041 1.04115 1.04552 Alpha virt. eigenvalues -- 1.06297 1.06542 1.08496 1.08742 1.08939 Alpha virt. eigenvalues -- 1.09582 1.12228 1.12372 1.12980 1.13201 Alpha virt. eigenvalues -- 1.13324 1.14213 1.19707 1.20951 1.21188 Alpha virt. eigenvalues -- 1.38335 1.45149 1.51879 1.59044 1.65559 Alpha virt. eigenvalues -- 1.67162 1.82792 1.83367 2.60537 2.81337 Alpha virt. eigenvalues -- 2.83622 3.42038 3.92849 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.657922 -0.008789 -0.001349 -0.001446 0.002848 0.093318 2 Ag -0.008789 18.955264 0.085610 0.085223 0.081042 -0.006762 3 Ag -0.001349 0.085610 18.628458 0.016833 0.052295 0.057983 4 Ag -0.001446 0.085223 0.016833 18.629286 0.052683 0.013830 5 Ag 0.002848 0.081042 0.052295 0.052683 18.640174 0.061551 6 Ag 0.093318 -0.006762 0.057983 0.013830 0.061551 18.643590 7 Ag 0.093570 -0.006669 0.013859 0.057812 0.061317 0.051401 8 Ag 0.086434 -0.004218 0.011705 0.057740 0.013474 0.017580 9 Ag 0.086443 -0.004417 0.057624 0.011665 0.013455 0.056954 10 Ag 0.002575 0.072544 0.050517 0.050818 0.018361 0.012996 11 N 0.055601 0.000022 0.000360 0.000370 -0.000611 -0.005122 12 C -0.002346 0.000002 -0.000060 -0.000125 0.000056 -0.002480 13 C -0.002332 0.000002 -0.000125 -0.000060 0.000054 0.002151 14 C -0.002405 0.000000 0.000000 0.000062 -0.000022 -0.000629 15 H 0.012393 -0.000001 -0.000021 -0.000296 0.000057 0.001985 16 C -0.002399 0.000000 0.000062 0.000000 -0.000022 0.000578 17 H 0.012318 -0.000001 -0.000294 -0.000022 0.000054 -0.003004 18 C -0.003741 0.000000 -0.000002 -0.000002 0.000000 0.000004 19 H 0.002384 0.000000 0.000000 -0.000011 0.000001 0.000155 20 H 0.002377 0.000000 -0.000011 0.000000 0.000001 -0.000281 21 H 0.000366 0.000000 0.000000 0.000000 0.000000 -0.000014 7 8 9 10 11 12 1 Ag 0.093570 0.086434 0.086443 0.002575 0.055601 -0.002346 2 Ag -0.006669 -0.004218 -0.004417 0.072544 0.000022 0.000002 3 Ag 0.013859 0.011705 0.057624 0.050517 0.000360 -0.000060 4 Ag 0.057812 0.057740 0.011665 0.050818 0.000370 -0.000125 5 Ag 0.061317 0.013474 0.013455 0.018361 -0.000611 0.000056 6 Ag 0.051401 0.017580 0.056954 0.012996 -0.005122 -0.002480 7 Ag 18.643092 0.056648 0.017509 0.013014 -0.005181 0.002207 8 Ag 0.056648 18.621528 0.044837 0.059777 -0.003651 0.002286 9 Ag 0.017509 0.044837 18.622002 0.059786 -0.003850 -0.002596 10 Ag 0.013014 0.059777 0.059786 18.615960 -0.000547 0.000041 11 N -0.005181 -0.003651 -0.003850 -0.000547 6.325494 0.461982 12 C 0.002207 0.002286 -0.002596 0.000041 0.461982 5.281254 13 C -0.002502 -0.002590 0.002356 0.000043 0.462004 -0.197087 14 C 0.000571 0.000765 -0.000637 -0.000020 -0.043337 0.452376 15 H -0.002991 -0.003528 0.001910 0.000039 -0.026618 0.328387 16 C -0.000634 -0.000623 0.000741 -0.000021 -0.043325 -0.028789 17 H 0.001994 0.001883 -0.003467 0.000043 -0.026614 0.006385 18 C 0.000006 0.000012 0.000014 0.000000 -0.035029 -0.076349 19 H -0.000285 -0.000298 0.000148 0.000001 0.003477 -0.018055 20 H 0.000156 0.000146 -0.000298 0.000001 0.003477 0.000808 21 H -0.000014 -0.000013 -0.000014 0.000000 -0.000182 0.004173 13 14 15 16 17 18 1 Ag -0.002332 -0.002405 0.012393 -0.002399 0.012318 -0.003741 2 Ag 0.000002 0.000000 -0.000001 0.000000 -0.000001 0.000000 3 Ag -0.000125 0.000000 -0.000021 0.000062 -0.000294 -0.000002 4 Ag -0.000060 0.000062 -0.000296 0.000000 -0.000022 -0.000002 5 Ag 0.000054 -0.000022 0.000057 -0.000022 0.000054 0.000000 6 Ag 0.002151 -0.000629 0.001985 0.000578 -0.003004 0.000004 7 Ag -0.002502 0.000571 -0.002991 -0.000634 0.001994 0.000006 8 Ag -0.002590 0.000765 -0.003528 -0.000623 0.001883 0.000012 9 Ag 0.002356 -0.000637 0.001910 0.000741 -0.003467 0.000014 10 Ag 0.000043 -0.000020 0.000039 -0.000021 0.000043 0.000000 11 N 0.462004 -0.043337 -0.026618 -0.043325 -0.026614 -0.035029 12 C -0.197087 0.452376 0.328387 -0.028789 0.006385 -0.076349 13 C 5.281300 -0.028782 0.006384 0.452415 0.328404 -0.076362 14 C -0.028782 5.089333 -0.050682 -0.057386 -0.000958 0.527726 15 H 0.006384 -0.050682 0.482302 -0.000958 -0.000069 0.004414 16 C 0.452415 -0.057386 -0.000958 5.089187 -0.050663 0.527732 17 H 0.328404 -0.000958 -0.000069 -0.050663 0.482295 0.004417 18 C -0.076362 0.527726 0.004414 0.527732 0.004417 5.005513 19 H 0.000807 0.312885 0.001972 0.004621 0.000004 -0.018152 20 H -0.018052 0.004620 0.000004 0.312892 0.001972 -0.018150 21 H 0.004176 -0.024623 -0.000068 -0.024608 -0.000068 0.324392 19 20 21 1 Ag 0.002384 0.002377 0.000366 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000155 -0.000281 -0.000014 7 Ag -0.000285 0.000156 -0.000014 8 Ag -0.000298 0.000146 -0.000013 9 Ag 0.000148 -0.000298 -0.000014 10 Ag 0.000001 0.000001 0.000000 11 N 0.003477 0.003477 -0.000182 12 C -0.018055 0.000808 0.004173 13 C 0.000807 -0.018052 0.004176 14 C 0.312885 0.004620 -0.024623 15 H 0.001972 0.000004 -0.000068 16 C 0.004621 0.312892 -0.024608 17 H 0.000004 0.001972 -0.000068 18 C -0.018152 -0.018150 0.324392 19 H 0.473488 -0.000076 -0.001646 20 H -0.000076 0.473424 -0.001646 21 H -0.001646 -0.001646 0.476869 Mulliken atomic charges: 1 1 Ag -0.083742 2 Ag -0.248852 3 Ag 0.026557 4 Ag 0.025639 5 Ag 0.003231 6 Ag 0.004217 7 Ag 0.005119 8 Ag 0.040106 9 Ag 0.039838 10 Ag 0.044073 11 N -0.118723 12 C -0.212070 13 C -0.212205 14 C -0.178857 15 H 0.245387 16 C -0.178802 17 H 0.245391 18 C -0.166444 19 H 0.238580 20 H 0.238636 21 H 0.242922 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.083742 2 Ag -0.248852 3 Ag 0.026557 4 Ag 0.025639 5 Ag 0.003231 6 Ag 0.004217 7 Ag 0.005119 8 Ag 0.040106 9 Ag 0.039838 10 Ag 0.044073 11 N -0.118723 12 C 0.033317 13 C 0.033185 14 C 0.059723 15 H 0.000000 16 C 0.059835 17 H 0.000000 18 C 0.076478 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Ag 0.159541 2 Ag -0.327371 3 Ag 0.053316 4 Ag 0.052475 5 Ag 0.031675 6 Ag 0.022217 7 Ag 0.022186 8 Ag 0.050182 9 Ag 0.049804 10 Ag 0.067727 11 N -0.561448 12 C 0.115721 13 C 0.115616 14 C -0.116209 15 H 0.091345 16 C -0.116275 17 H 0.091225 18 C 0.073754 19 H 0.040323 20 H 0.040374 21 H 0.043821 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.159541 2 Ag -0.327371 3 Ag 0.053316 4 Ag 0.052475 5 Ag 0.031675 6 Ag 0.022217 7 Ag 0.022186 8 Ag 0.050182 9 Ag 0.049804 10 Ag 0.067727 11 N -0.561448 12 C 0.207066 13 C 0.206841 14 C -0.075886 15 H 0.000000 16 C -0.075900 17 H 0.000000 18 C 0.117576 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 16641.5967 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0011 Y= 1.8140 Z= -9.6233 Tot= 9.7928 Quadrupole moment (field-independent basis, Debye-Ang): XX= -226.3675 YY= -236.8114 ZZ= -240.7705 XY= 0.0423 XZ= -0.0451 YZ= 5.9452 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 8.2823 YY= -2.1616 ZZ= -6.1207 XY= 0.0423 XZ= -0.0451 YZ= 5.9452 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1748 YYY= 16.0577 ZZZ= -2221.3338 XYY= 0.0513 XXY= 5.4763 XXZ= -627.8603 XZZ= -0.2522 YZZ= 33.5343 YYZ= -588.6525 XYZ= -0.1902 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2406.4639 YYYY= -2210.0590 ZZZZ=-25230.5391 XXXY= -0.1503 XXXZ= -0.0705 YYYX= -0.4862 YYYZ= 57.7930 ZZZX= -2.5798 ZZZY= 173.1669 XXYY= -783.2340 XXZZ= -4263.4931 YYZZ= -4387.4763 XXYZ= 16.8560 YYXZ= -0.0259 ZZXY= 0.5943 N-N= 3.261274542825D+03 E-N=-1.023202239768D+04 KE= 7.865514872540D+02 Exact polarizability: 410.765 0.131 378.511 0.119 -0.408 707.912 Approx polarizability:1092.253 0.3511005.794 0.182 0.5751513.732 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jul 20 20:08:04 2008, MaxMem= 1009254400 cpu: 3.5 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole = 4.26755755D-04 7.13671667D-01-3.78609835D+00 Polarizability= 4.10764538D+02 1.31287105D-01 3.78511067D+02 1.19290615D-01-4.07629197D-01 7.07912129D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000022483 -0.000461228 0.000068321 2 47 0.000011481 -0.000449795 -0.000012277 3 47 -0.000034817 -0.000114668 0.000033523 4 47 0.000025801 -0.000113351 0.000024904 5 47 -0.000003163 0.000145462 0.000008497 6 47 -0.000141892 0.000004556 -0.000056992 7 47 0.000152703 0.000008517 -0.000063547 8 47 -0.000246345 0.000096141 -0.000034265 9 47 0.000253912 0.000100416 -0.000032109 10 47 -0.000003121 0.000349227 0.000077637 11 7 0.000008552 -0.000077427 0.000031522 12 6 -0.000076147 -0.000054913 -0.000059876 13 6 0.000077207 -0.000056372 -0.000058051 14 6 0.000042886 -0.000250539 0.000024114 15 1 0.000009599 0.000205067 0.000022856 16 6 -0.000038889 -0.000249001 0.000021141 17 1 -0.000011683 0.000206377 0.000020435 18 6 0.000000236 -0.000173232 -0.000009674 19 1 -0.000014006 0.000302196 -0.000004745 20 1 0.000009980 0.000302550 -0.000004504 21 1 0.000000189 0.000280019 0.000003092 ------------------------------------------------------------------- Cartesian Forces: Max 0.000461228 RMS 0.000145599 Leave Link 716 at Sun Jul 20 20:08:15 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=2 IStep= 2. Leave Link 106 at Sun Jul 20 20:08:26 2008, MaxMem= 1009254400 cpu: 1.3 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 0.0019 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745048237 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 20:08:37 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) 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= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 20:09:06 2008, MaxMem= 1009254400 cpu: 70.4 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 3263.2043946238 hartrees. Leave Link 303 at Sun Jul 20 20:09:18 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Jul 20 20:09:29 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 625319 IEndB= 625319 NGot=1009254400 MDV=1008738442 LenX=1008738442 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.30280098683 DIIS: error= 1.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.30280098683 IErMin= 1 ErrMin= 1.44D-03 ErrMax= 1.44D-03 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 2.10D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.047 Goal= None Shift= 0.000 GapD= 0.047 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.24D-04 MaxDP=2.61D-02 OVMax= 7.99D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.31D-04 CP: 1.00D+00 E= -1706.30317888244 Delta-E= -0.000377895607 Rises=F Damp=T DIIS: error= 8.47D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.30317888244 IErMin= 2 ErrMin= 8.47D-04 ErrMax= 8.47D-04 EMaxC= 1.00D-01 BMatC= 7.09D-05 BMatP= 2.10D-04 IDIUse=3 WtCom= 9.92D-01 WtEn= 8.47D-03 Coeff-Com: -0.372D-01 0.104D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.369D-01 0.104D+01 Gap= 0.046 Goal= None Shift= 0.000 RMSDP=2.26D-04 MaxDP=7.96D-03 DE=-3.78D-04 OVMax= 3.54D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.04D-04 CP: 1.00D+00 1.74D+00 E= -1706.30398425676 Delta-E= -0.000805374320 Rises=F Damp=F DIIS: error= 6.54D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.30398425676 IErMin= 3 ErrMin= 6.54D-04 ErrMax= 6.54D-04 EMaxC= 1.00D-01 BMatC= 4.51D-05 BMatP= 7.09D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.54D-03 Coeff-Com: 0.463D-01 0.374D+00 0.579D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.460D-01 0.372D+00 0.582D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.39D-05 MaxDP=2.34D-03 DE=-8.05D-04 OVMax= 5.67D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.33D-05 CP: 1.00D+00 1.51D+00 9.17D-01 E= -1706.30405801244 Delta-E= -0.000073755681 Rises=F Damp=F DIIS: error= 3.74D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.30405801244 IErMin= 4 ErrMin= 3.74D-04 ErrMax= 3.74D-04 EMaxC= 1.00D-01 BMatC= 9.64D-06 BMatP= 4.51D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.74D-03 Coeff-Com: 0.562D-01 0.461D-01 0.300D+00 0.598D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.559D-01 0.460D-01 0.299D+00 0.599D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=2.23D-05 MaxDP=1.29D-03 DE=-7.38D-05 OVMax= 1.48D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.01D-05 CP: 1.00D+00 1.45D+00 9.49D-01 1.02D+00 E= -1706.30406460180 Delta-E= -0.000006589356 Rises=F Damp=F DIIS: error= 2.42D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.30406460180 IErMin= 5 ErrMin= 2.42D-04 ErrMax= 2.42D-04 EMaxC= 1.00D-01 BMatC= 3.58D-06 BMatP= 9.64D-06 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.42D-03 Coeff-Com: 0.268D-01-0.143D-01 0.918D-01 0.400D+00 0.496D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.314D+00 0.686D+00 Coeff: 0.267D-01-0.143D-01 0.916D-01 0.400D+00 0.496D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.14D-05 MaxDP=6.51D-04 DE=-6.59D-06 OVMax= 1.18D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 8.32D-06 CP: 1.00D+00 1.49D+00 9.39D-01 1.05D+00 7.25D-01 E= -1706.30406870539 Delta-E= -0.000004103593 Rises=F Damp=F DIIS: error= 4.85D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.30406870539 IErMin= 6 ErrMin= 4.85D-05 ErrMax= 4.85D-05 EMaxC= 1.00D-01 BMatC= 2.58D-07 BMatP= 3.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.127D-01-0.196D-01 0.120D-01 0.123D+00 0.273D+00 0.599D+00 Coeff: 0.127D-01-0.196D-01 0.120D-01 0.123D+00 0.273D+00 0.599D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.76D-06 MaxDP=1.76D-04 DE=-4.10D-06 OVMax= 1.76D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.69D-06 CP: 1.00D+00 1.48D+00 9.48D-01 1.06D+00 7.41D-01 CP: 8.73D-01 E= -1706.30406901700 Delta-E= -0.000000311609 Rises=F Damp=F DIIS: error= 1.74D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.30406901700 IErMin= 7 ErrMin= 1.74D-05 ErrMax= 1.74D-05 EMaxC= 1.00D-01 BMatC= 2.37D-08 BMatP= 2.58D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.589D-02-0.106D-01-0.177D-02 0.266D-01 0.110D+00 0.324D+00 Coeff-Com: 0.545D+00 Coeff: 0.589D-02-0.106D-01-0.177D-02 0.266D-01 0.110D+00 0.324D+00 Coeff: 0.545D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.16D-06 MaxDP=3.86D-05 DE=-3.12D-07 OVMax= 8.68D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 8.15D-07 CP: 1.00D+00 1.47D+00 9.51D-01 1.05D+00 7.51D-01 CP: 8.85D-01 8.84D-01 E= -1706.30406905005 Delta-E= -0.000000033054 Rises=F Damp=F DIIS: error= 2.66D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.30406905005 IErMin= 8 ErrMin= 2.66D-06 ErrMax= 2.66D-06 EMaxC= 1.00D-01 BMatC= 1.26D-09 BMatP= 2.37D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.785D-03-0.216D-02-0.271D-02-0.323D-02 0.154D-01 0.653D-01 Coeff-Com: 0.238D+00 0.689D+00 Coeff: 0.785D-03-0.216D-02-0.271D-02-0.323D-02 0.154D-01 0.653D-01 Coeff: 0.238D+00 0.689D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=4.84D-07 MaxDP=1.32D-05 DE=-3.31D-08 OVMax= 1.80D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.64D-07 CP: 1.00D+00 1.47D+00 9.50D-01 1.06D+00 7.60D-01 CP: 8.85D-01 8.90D-01 8.58D-01 E= -1706.30406905254 Delta-E= -0.000000002487 Rises=F Damp=F DIIS: error= 4.30D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.30406905254 IErMin= 9 ErrMin= 4.30D-07 ErrMax= 4.30D-07 EMaxC= 1.00D-01 BMatC= 4.27D-11 BMatP= 1.26D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.147D-03 0.145D-03-0.411D-03-0.160D-02-0.269D-02 0.971D-04 Coeff-Com: 0.195D-01 0.165D+00 0.820D+00 Coeff: -0.147D-03 0.145D-03-0.411D-03-0.160D-02-0.269D-02 0.971D-04 Coeff: 0.195D-01 0.165D+00 0.820D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=8.97D-08 MaxDP=3.09D-06 DE=-2.49D-09 OVMax= 1.31D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 5.78D-08 CP: 1.00D+00 1.47D+00 9.50D-01 1.06D+00 7.59D-01 CP: 8.89D-01 8.96D-01 8.89D-01 8.81D-01 E= -1706.30406905077 Delta-E= 0.000000001769 Rises=F Damp=F DIIS: error= 1.81D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin= 9 EnMin= -1706.30406905254 IErMin=10 ErrMin= 1.81D-07 ErrMax= 1.81D-07 EMaxC= 1.00D-01 BMatC= 1.33D-11 BMatP= 4.27D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.125D-03 0.170D-03-0.179D-03-0.102D-02-0.243D-02-0.274D-02 Coeff-Com: 0.401D-02 0.740D-01 0.480D+00 0.449D+00 Coeff: -0.125D-03 0.170D-03-0.179D-03-0.102D-02-0.243D-02-0.274D-02 Coeff: 0.401D-02 0.740D-01 0.480D+00 0.449D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=3.23D-08 MaxDP=1.18D-06 DE= 1.77D-09 OVMax= 2.35D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.51D-08 CP: 1.00D+00 1.47D+00 9.50D-01 1.06D+00 7.59D-01 CP: 8.89D-01 8.99D-01 8.91D-01 9.19D-01 7.52D-01 E= -1706.30406905408 Delta-E= -0.000000003314 Rises=F Damp=F DIIS: error= 1.03D-07 at cycle 11 NSaved= 11. NSaved=11 IEnMin=11 EnMin= -1706.30406905408 IErMin=11 ErrMin= 1.03D-07 ErrMax= 1.03D-07 EMaxC= 1.00D-01 BMatC= 2.03D-12 BMatP= 1.33D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.519D-04 0.830D-04-0.261D-04-0.264D-03-0.973D-03-0.182D-02 Coeff-Com: -0.245D-02 0.712D-02 0.138D+00 0.281D+00 0.580D+00 Coeff: -0.519D-04 0.830D-04-0.261D-04-0.264D-03-0.973D-03-0.182D-02 Coeff: -0.245D-02 0.712D-02 0.138D+00 0.281D+00 0.580D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=1.58D-08 MaxDP=4.01D-07 DE=-3.31D-09 OVMax= 1.35D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.03D-08 CP: 1.00D+00 1.47D+00 9.50D-01 1.06D+00 7.59D-01 CP: 8.89D-01 9.00D-01 8.93D-01 9.34D-01 8.41D-01 CP: 6.24D-01 E= -1706.30406905683 Delta-E= -0.000000002751 Rises=F Damp=F DIIS: error= 6.08D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=12 EnMin= -1706.30406905683 IErMin=12 ErrMin= 6.08D-08 ErrMax= 6.08D-08 EMaxC= 1.00D-01 BMatC= 7.38D-13 BMatP= 2.03D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.191D-04 0.360D-04 0.133D-04-0.162D-05-0.292D-03-0.870D-03 Coeff-Com: -0.285D-02-0.857D-02 0.236D-01 0.131D+00 0.428D+00 0.430D+00 Coeff: -0.191D-04 0.360D-04 0.133D-04-0.162D-05-0.292D-03-0.870D-03 Coeff: -0.285D-02-0.857D-02 0.236D-01 0.131D+00 0.428D+00 0.430D+00 Gap= 0.045 Goal= None Shift= 0.000 RMSDP=6.32D-09 MaxDP=1.78D-07 DE=-2.75D-09 OVMax= 5.46D-07 SCF Done: E(RB+HF-LYP) = -1706.30406906 A.U. after 12 cycles Convg = 0.6315D-08 -V/T = 3.1694 S**2 = 0.0000 KE= 7.865382090458D+02 PE=-1.023379111589D+04 EE= 4.477744443166D+03 Leave Link 502 at Sun Jul 20 20:17:42 2008, MaxMem= 1009254400 cpu: 1919.7 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.11997836D+02 **** Warning!!: The smallest alpha delta epsilon is 0.45196160D-01 Leave Link 801 at Sun Jul 20 20:18:03 2008, MaxMem= 1009254400 cpu: 1.7 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun Jul 20 20:18:39 2008, MaxMem= 1009254400 cpu: 101.2 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 21. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jul 20 20:18:51 2008, MaxMem= 1009254400 cpu: 4.4 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Jul 20 20:35:03 2008, MaxMem= 1009254400 cpu: 3831.6 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 2 vectors were produced by pass 19. 2 vectors were produced by pass 20. 1 vectors were produced by pass 21. Inv2: IOpt= 1 Iter= 1 AM= 6.87D-16 Conv= 1.00D-12. Inverted reduced A of dimension 62 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.411451D+03 2 0.130446D+00 0.378659D+03 3 0.118148D+00 0.119118D+00 0.718973D+03 Isotropic polarizability for W= 0.000000 503.03 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jul 20 21:00:10 2008, MaxMem= 1009254400 cpu: 5958.2 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.37681 -10.26044 -10.26042 -10.24146 -10.23343 Alpha occ. eigenvalues -- -10.23341 -3.61469 -3.61458 -3.61453 -3.61451 Alpha occ. eigenvalues -- -3.61443 -3.61435 -3.61432 -3.61431 -3.59465 Alpha occ. eigenvalues -- -3.58854 -2.25538 -2.25498 -2.25481 -2.25480 Alpha occ. eigenvalues -- -2.25476 -2.25449 -2.25444 -2.25372 -2.25341 Alpha occ. eigenvalues -- -2.25299 -2.25293 -2.25255 -2.25224 -2.25211 Alpha occ. eigenvalues -- -2.25206 -2.25199 -2.25177 -2.25166 -2.25163 Alpha occ. eigenvalues -- -2.25141 -2.25127 -2.25122 -2.25120 -2.25089 Alpha occ. eigenvalues -- -2.23340 -2.23300 -2.23151 -2.22707 -2.22578 Alpha occ. eigenvalues -- -2.22575 -0.98094 -0.83286 -0.79477 -0.66187 Alpha occ. eigenvalues -- -0.65646 -0.55776 -0.51070 -0.49842 -0.46277 Alpha occ. eigenvalues -- -0.43658 -0.42713 -0.39522 -0.37994 -0.37819 Alpha occ. eigenvalues -- -0.37807 -0.37721 -0.37451 -0.37266 -0.37262 Alpha occ. eigenvalues -- -0.36843 -0.36757 -0.36753 -0.36718 -0.36609 Alpha occ. eigenvalues -- -0.36367 -0.36364 -0.35611 -0.35597 -0.35121 Alpha occ. eigenvalues -- -0.35110 -0.34862 -0.34535 -0.34512 -0.34499 Alpha occ. eigenvalues -- -0.34497 -0.34000 -0.33998 -0.33864 -0.33572 Alpha occ. eigenvalues -- -0.33418 -0.32999 -0.32984 -0.32398 -0.32393 Alpha occ. eigenvalues -- -0.32334 -0.32225 -0.32189 -0.32138 -0.31973 Alpha occ. eigenvalues -- -0.31915 -0.31651 -0.31482 -0.31469 -0.31386 Alpha occ. eigenvalues -- -0.31185 -0.31169 -0.30796 -0.30627 -0.30607 Alpha occ. eigenvalues -- -0.30593 -0.30523 -0.30337 -0.30227 -0.30109 Alpha occ. eigenvalues -- -0.29365 -0.28097 -0.23126 -0.20667 -0.20650 Alpha occ. eigenvalues -- -0.14668 Alpha virt. eigenvalues -- -0.10148 -0.10088 -0.08855 -0.08742 -0.06133 Alpha virt. eigenvalues -- -0.06114 -0.04516 -0.04234 -0.02067 -0.01855 Alpha virt. eigenvalues -- -0.01127 -0.00629 -0.00514 0.00181 0.00229 Alpha virt. eigenvalues -- 0.00743 0.00762 0.01056 0.02535 0.02974 Alpha virt. eigenvalues -- 0.03581 0.03837 0.03909 0.04377 0.04961 Alpha virt. eigenvalues -- 0.05082 0.05109 0.05426 0.05957 0.06453 Alpha virt. eigenvalues -- 0.06740 0.06862 0.07069 0.07092 0.07680 Alpha virt. eigenvalues -- 0.08344 0.08732 0.08880 0.08885 0.09016 Alpha virt. eigenvalues -- 0.09026 0.09594 0.09790 0.10062 0.10536 Alpha virt. eigenvalues -- 0.10545 0.10777 0.10887 0.11213 0.13176 Alpha virt. eigenvalues -- 0.13622 0.14356 0.15019 0.15211 0.17274 Alpha virt. eigenvalues -- 0.19420 0.19916 0.19975 0.20140 0.20505 Alpha virt. eigenvalues -- 0.20816 0.22134 0.23949 0.24353 0.24593 Alpha virt. eigenvalues -- 0.25067 0.25544 0.26314 0.26373 0.27440 Alpha virt. eigenvalues -- 0.28802 0.29116 0.29537 0.29998 0.30644 Alpha virt. eigenvalues -- 0.32527 0.32751 0.33402 0.34521 0.35777 Alpha virt. eigenvalues -- 0.37189 0.37610 0.38270 0.39422 0.41314 Alpha virt. eigenvalues -- 0.42528 0.43833 0.44225 0.44929 0.47959 Alpha virt. eigenvalues -- 0.51870 0.54312 0.55847 0.55858 0.55864 Alpha virt. eigenvalues -- 0.55928 0.57016 0.57203 0.57491 0.58227 Alpha virt. eigenvalues -- 0.58643 0.59761 0.63330 0.63374 0.65920 Alpha virt. eigenvalues -- 0.65974 0.66111 0.66140 0.66432 0.66612 Alpha virt. eigenvalues -- 0.66901 0.69082 0.70703 0.71040 0.71874 Alpha virt. eigenvalues -- 0.72422 0.73130 0.73223 0.73719 0.75492 Alpha virt. eigenvalues -- 0.75585 0.76287 0.79044 0.82454 0.84936 Alpha virt. eigenvalues -- 0.87286 0.88279 0.88404 0.89180 0.90774 Alpha virt. eigenvalues -- 0.91775 0.92911 0.93260 0.93684 0.94391 Alpha virt. eigenvalues -- 0.99330 0.99405 1.02835 1.03241 1.04070 Alpha virt. eigenvalues -- 1.05187 1.07066 1.07305 1.08194 1.08322 Alpha virt. eigenvalues -- 1.08482 1.11744 1.12069 1.12196 1.12531 Alpha virt. eigenvalues -- 1.13820 1.14091 1.19690 1.20544 1.21330 Alpha virt. eigenvalues -- 1.38945 1.45859 1.50142 1.57608 1.64457 Alpha virt. eigenvalues -- 1.67381 1.81532 1.82103 2.59795 2.80088 Alpha virt. eigenvalues -- 2.82390 3.40814 3.91871 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.631835 -0.008728 -0.002576 -0.002672 0.001007 0.088481 2 Ag -0.008728 18.982562 0.085942 0.085609 0.076033 -0.002429 3 Ag -0.002576 0.085942 18.641204 0.019843 0.052824 0.056461 4 Ag -0.002672 0.085609 0.019843 18.642038 0.053230 0.012270 5 Ag 0.001007 0.076033 0.052824 0.053230 18.641155 0.059681 6 Ag 0.088481 -0.002429 0.056461 0.012270 0.059681 18.624048 7 Ag 0.088700 -0.002343 0.012297 0.056239 0.059419 0.046873 8 Ag 0.088470 -0.002363 0.012296 0.056503 0.012608 0.015231 9 Ag 0.088415 -0.002533 0.056439 0.012251 0.012591 0.056798 10 Ag 0.001044 0.076358 0.052624 0.052927 0.021038 0.012614 11 N 0.071647 0.000045 0.000358 0.000368 -0.000563 -0.004429 12 C -0.001735 0.000002 -0.000067 -0.000137 0.000060 -0.002512 13 C -0.001729 0.000002 -0.000136 -0.000068 0.000058 0.002501 14 C -0.001831 0.000001 0.000000 0.000059 -0.000020 -0.000591 15 H 0.011593 -0.000003 -0.000021 -0.000309 0.000048 0.002040 16 C -0.001825 0.000001 0.000058 0.000000 -0.000020 0.000659 17 H 0.011528 -0.000003 -0.000307 -0.000021 0.000045 -0.003499 18 C -0.003480 0.000000 -0.000002 -0.000002 0.000000 0.000029 19 H 0.002129 0.000000 0.000000 -0.000011 0.000001 0.000141 20 H 0.002124 0.000000 -0.000011 0.000000 0.000001 -0.000271 21 H 0.000315 0.000000 0.000000 0.000000 0.000000 -0.000015 7 8 9 10 11 12 1 Ag 0.088700 0.088470 0.088415 0.001044 0.071647 -0.001735 2 Ag -0.002343 -0.002363 -0.002533 0.076358 0.000045 0.000002 3 Ag 0.012297 0.012296 0.056439 0.052624 0.000358 -0.000067 4 Ag 0.056239 0.056503 0.012251 0.052927 0.000368 -0.000137 5 Ag 0.059419 0.012608 0.012591 0.021038 -0.000563 0.000060 6 Ag 0.046873 0.015231 0.056798 0.012614 -0.004429 -0.002512 7 Ag 18.623574 0.056539 0.015154 0.012631 -0.004481 0.002562 8 Ag 0.056539 18.623850 0.047080 0.059532 -0.004344 0.002484 9 Ag 0.015154 0.047080 18.624259 0.059556 -0.004532 -0.002522 10 Ag 0.012631 0.059532 0.059556 18.640606 -0.000563 0.000058 11 N -0.004481 -0.004344 -0.004532 -0.000563 6.331733 0.457167 12 C 0.002562 0.002484 -0.002522 0.000058 0.457167 5.277118 13 C -0.002535 -0.002520 0.002559 0.000059 0.457210 -0.194243 14 C 0.000652 0.000668 -0.000596 -0.000020 -0.043205 0.457718 15 H -0.003488 -0.003523 0.002050 0.000044 -0.027108 0.327878 16 C -0.000596 -0.000583 0.000646 -0.000020 -0.043201 -0.029228 17 H 0.002050 0.002025 -0.003463 0.000049 -0.027101 0.006009 18 C 0.000031 0.000029 0.000031 0.000000 -0.034529 -0.075416 19 H -0.000274 -0.000272 0.000143 0.000001 0.003434 -0.019331 20 H 0.000143 0.000140 -0.000273 0.000001 0.003435 0.000789 21 H -0.000016 -0.000015 -0.000016 0.000000 -0.000185 0.004200 13 14 15 16 17 18 1 Ag -0.001729 -0.001831 0.011593 -0.001825 0.011528 -0.003480 2 Ag 0.000002 0.000001 -0.000003 0.000001 -0.000003 0.000000 3 Ag -0.000136 0.000000 -0.000021 0.000058 -0.000307 -0.000002 4 Ag -0.000068 0.000059 -0.000309 0.000000 -0.000021 -0.000002 5 Ag 0.000058 -0.000020 0.000048 -0.000020 0.000045 0.000000 6 Ag 0.002501 -0.000591 0.002040 0.000659 -0.003499 0.000029 7 Ag -0.002535 0.000652 -0.003488 -0.000596 0.002050 0.000031 8 Ag -0.002520 0.000668 -0.003523 -0.000583 0.002025 0.000029 9 Ag 0.002559 -0.000596 0.002050 0.000646 -0.003463 0.000031 10 Ag 0.000059 -0.000020 0.000044 -0.000020 0.000049 0.000000 11 N 0.457210 -0.043205 -0.027108 -0.043201 -0.027101 -0.034529 12 C -0.194243 0.457718 0.327878 -0.029228 0.006009 -0.075416 13 C 5.277201 -0.029220 0.006007 0.457750 0.327877 -0.075435 14 C -0.029220 5.074188 -0.048112 -0.055733 -0.000878 0.527113 15 H 0.006007 -0.048112 0.486590 -0.000878 -0.000082 0.004493 16 C 0.457750 -0.055733 -0.000878 5.074133 -0.048105 0.527113 17 H 0.327877 -0.000878 -0.000082 -0.048105 0.486640 0.004495 18 C -0.075435 0.527113 0.004493 0.527113 0.004495 4.994744 19 H 0.000788 0.315000 0.001772 0.004542 0.000004 -0.017235 20 H -0.019330 0.004542 0.000004 0.314990 0.001773 -0.017230 21 H 0.004201 -0.024759 -0.000067 -0.024755 -0.000067 0.326967 19 20 21 1 Ag 0.002129 0.002124 0.000315 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000011 0.000000 4 Ag -0.000011 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000141 -0.000271 -0.000015 7 Ag -0.000274 0.000143 -0.000016 8 Ag -0.000272 0.000140 -0.000015 9 Ag 0.000143 -0.000273 -0.000016 10 Ag 0.000001 0.000001 0.000000 11 N 0.003434 0.003435 -0.000185 12 C -0.019331 0.000789 0.004200 13 C 0.000788 -0.019330 0.004201 14 C 0.315000 0.004542 -0.024759 15 H 0.001772 0.000004 -0.000067 16 C 0.004542 0.314990 -0.024755 17 H 0.000004 0.001773 -0.000067 18 C -0.017235 -0.017230 0.326967 19 H 0.466832 -0.000076 -0.001767 20 H -0.000076 0.466847 -0.001767 21 H -0.001767 -0.001767 0.464531 Mulliken atomic charges: 1 1 Ag -0.062713 2 Ag -0.288153 3 Ag 0.012772 4 Ag 0.011882 5 Ag 0.010806 6 Ag 0.035921 7 Ag 0.036869 8 Ag 0.036167 9 Ag 0.035965 10 Ag 0.011463 11 N -0.131156 12 C -0.210852 13 C -0.210999 14 C -0.174974 15 H 0.241071 16 C -0.174946 17 H 0.241030 18 C -0.161716 19 H 0.244180 20 H 0.244170 21 H 0.253214 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.062713 2 Ag -0.288153 3 Ag 0.012772 4 Ag 0.011882 5 Ag 0.010806 6 Ag 0.035921 7 Ag 0.036869 8 Ag 0.036167 9 Ag 0.035965 10 Ag 0.011463 11 N -0.131156 12 C 0.030219 13 C 0.030031 14 C 0.069206 15 H 0.000000 16 C 0.069223 17 H 0.000000 18 C 0.091498 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Ag 0.217505 2 Ag -0.387905 3 Ag 0.041449 4 Ag 0.040560 5 Ag 0.037878 6 Ag 0.047636 7 Ag 0.047525 8 Ag 0.047693 9 Ag 0.047396 10 Ag 0.038576 11 N -0.582292 12 C 0.117814 13 C 0.117662 14 C -0.119554 15 H 0.085544 16 C -0.119617 17 H 0.085411 18 C 0.083881 19 H 0.048143 20 H 0.048126 21 H 0.056569 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.217505 2 Ag -0.387905 3 Ag 0.041449 4 Ag 0.040560 5 Ag 0.037878 6 Ag 0.047636 7 Ag 0.047525 8 Ag 0.047693 9 Ag 0.047396 10 Ag 0.038576 11 N -0.582292 12 C 0.203358 13 C 0.203073 14 C -0.071412 15 H 0.000000 16 C -0.071491 17 H 0.000000 18 C 0.140450 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 16655.6206 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.0015 Z= -13.0431 Tot= 13.0431 Quadrupole moment (field-independent basis, Debye-Ang): XX= -226.2038 YY= -236.6825 ZZ= -259.9259 XY= 0.0434 XZ= -0.0433 YZ= -0.0315 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 14.7336 YY= 4.2549 ZZ= -18.9885 XY= 0.0434 XZ= -0.0433 YZ= -0.0315 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1697 YYY= 0.0274 ZZZ= -2432.8228 XYY= 0.0499 XXY= 0.0045 XXZ= -636.5053 XZZ= -0.2846 YZZ= -0.3022 YYZ= -595.9847 XYZ= -0.1951 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2406.3629 YYYY= -2208.6573 ZZZZ=-26678.9758 XXXY= -0.1420 XXXZ= -0.0527 YYYX= -0.4823 YYYZ= -0.9578 ZZZX= -2.7590 ZZZY= -3.0978 XXYY= -781.1707 XXZZ= -4313.0469 YYZZ= -4439.5580 XXYZ= -0.3096 YYXZ= -0.0179 ZZXY= 0.6083 N-N= 3.263204394624D+03 E-N=-1.023379110148D+04 KE= 7.865382090458D+02 Exact polarizability: 411.451 0.130 378.659 0.118 0.119 718.973 Approx polarizability:1090.824 0.3361004.764 0.168 0.1481535.888 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jul 20 21:00:22 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole =-4.26036549D-05-5.81141978D-04-5.13153890D+00 Polarizability= 4.11450890D+02 1.30445899D-01 3.78658959D+02 1.18148295D-01 1.19118117D-01 7.18972958D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000018189 -0.000011792 -0.001858787 2 47 0.000010447 0.000008926 0.001021748 3 47 0.000157148 -0.000002667 -0.000114186 4 47 -0.000164631 -0.000001803 -0.000117267 5 47 -0.000003947 -0.000261563 -0.000104644 6 47 -0.000062885 0.000076917 -0.000170134 7 47 0.000073038 0.000081121 -0.000176877 8 47 0.000069519 -0.000076394 -0.000171809 9 47 -0.000062427 -0.000071302 -0.000166853 10 47 -0.000003228 0.000255645 -0.000100100 11 7 0.000008365 0.000000181 0.002780860 12 6 -0.000838887 -0.000000294 -0.000463966 13 6 0.000836733 0.000005173 -0.000464282 14 6 -0.000130719 -0.000005438 0.000509460 15 1 -0.000091495 -0.000001034 -0.000313397 16 6 0.000130979 -0.000002316 0.000511194 17 1 0.000091580 0.000000792 -0.000312783 18 6 -0.000001393 0.000007244 -0.000437241 19 1 0.000180382 0.000001211 -0.000026088 20 1 -0.000180827 -0.000000224 -0.000026992 21 1 0.000000438 -0.000002383 0.000202146 ------------------------------------------------------------------- Cartesian Forces: Max 0.002780860 RMS 0.000496444 Leave Link 716 at Sun Jul 20 21:00:33 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 1. Leave Link 106 at Sun Jul 20 21:00:44 2008, MaxMem= 1009254400 cpu: 1.2 (Enter /share/apps//g03/l301.exe) Standard basis: LANL2DZ (5D, 7F) The following finite field(s) will be applied: An electric field of 0.0000 0.0000 -0.0019 Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned off. 284 basis functions, 670 primitive gaussians, 304 cartesian basis functions 116 alpha electrons 116 beta electrons nuclear repulsion energy 3261.2745048237 Hartrees. IExCor= 402 DFT=T Ex=B+HF Corr=LYP ExCW=0 ScaHFX= 0.200000 ScaDFX= 0.800000 0.720000 1.000000 0.810000 IRadAn= 0 IRanWt= -1 IRanGd= 0 ICorTp=0 NAtoms= 21 NActive= 21 NUniq= 21 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F Leave Link 301 at Sun Jul 20 21:00:55 2008, MaxMem= 1009254400 cpu: 0.2 (Enter /share/apps//g03/l302.exe) 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= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 5 Len= 102 LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 284 RedAO= T NBF= 284 NBsUse= 284 1.00D-06 NBFU= 284 Precomputing XC quadrature grid using IXCGrd= 2 IRadAn= 0 IRanWt= -1 IRanGd= 0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. NRdTot= 1329 NPtTot= 272134 NUsed= 281522 NTot= 281554 NSgBfM= 304 304 304 304. Leave Link 302 at Sun Jul 20 21:01:22 2008, MaxMem= 1009254400 cpu: 63.5 (Enter /share/apps//g03/l303.exe) DipDrv: MaxL=1. The nuclear repulsion energy is now 3259.3446150236 hartrees. Leave Link 303 at Sun Jul 20 21:01:33 2008, MaxMem= 1009254400 cpu: 0.5 (Enter /share/apps//g03/l401.exe) Initial guess read from the read-write file: Guess basis will be translated and rotated to current coordinates. Leave Link 401 at Sun Jul 20 21:01:44 2008, MaxMem= 1009254400 cpu: 1.8 (Enter /share/apps//g03/l502.exe) Closed shell SCF: 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. Using DIIS extrapolation, IDIIS= 1040. Two-electron integral symmetry not used. 281521 words used for storage of precomputed grid. IEnd= 625319 IEndB= 625319 NGot=1009254400 MDV=1008738442 LenX=1008738442 Fock matrices will be formed incrementally for 20 cycles. Cycle 1 Pass 1 IDiag 1: Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. E= -1706.28849265257 DIIS: error= 1.44D-03 at cycle 1 NSaved= 1. NSaved= 1 IEnMin= 1 EnMin= -1706.28849265257 IErMin= 1 ErrMin= 1.44D-03 ErrMax= 1.44D-03 EMaxC= 1.00D-01 BMatC= 2.10D-04 BMatP= 2.10D-04 IDIUse=3 WtCom= 9.86D-01 WtEn= 1.44D-02 Coeff-Com: 0.100D+01 Coeff-En: 0.100D+01 Coeff: 0.100D+01 Gap= 0.043 Goal= None Shift= 0.000 GapD= 0.043 DampG=0.250 DampE=1.000 DampFc=0.2500 IDamp=-1. Damping current iteration by 2.50D-01 RMSDP=5.35D-04 MaxDP=2.46D-02 OVMax= 7.68D-02 Cycle 2 Pass 1 IDiag 1: RMSU= 1.34D-04 CP: 1.00D+00 E= -1706.28887465718 Delta-E= -0.000382004603 Rises=F Damp=T DIIS: error= 8.57D-04 at cycle 2 NSaved= 2. NSaved= 2 IEnMin= 2 EnMin= -1706.28887465718 IErMin= 2 ErrMin= 8.57D-04 ErrMax= 8.57D-04 EMaxC= 1.00D-01 BMatC= 7.10D-05 BMatP= 2.10D-04 IDIUse=3 WtCom= 9.91D-01 WtEn= 8.57D-03 Coeff-Com: -0.535D-01 0.105D+01 Coeff-En: 0.000D+00 0.100D+01 Coeff: -0.530D-01 0.105D+01 Gap= 0.042 Goal= None Shift= 0.000 RMSDP=2.30D-04 MaxDP=5.62D-03 DE=-3.82D-04 OVMax= 3.28D-02 Cycle 3 Pass 1 IDiag 1: RMSU= 2.06D-04 CP: 1.00D+00 1.77D+00 E= -1706.28966775122 Delta-E= -0.000793094045 Rises=F Damp=F DIIS: error= 6.68D-04 at cycle 3 NSaved= 3. NSaved= 3 IEnMin= 3 EnMin= -1706.28966775122 IErMin= 3 ErrMin= 6.68D-04 ErrMax= 6.68D-04 EMaxC= 1.00D-01 BMatC= 4.64D-05 BMatP= 7.10D-05 IDIUse=3 WtCom= 9.93D-01 WtEn= 6.68D-03 Coeff-Com: 0.341D-01 0.393D+00 0.573D+00 Coeff-En: 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.338D-01 0.391D+00 0.575D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=6.43D-05 MaxDP=2.54D-03 DE=-7.93D-04 OVMax= 5.58D-03 Cycle 4 Pass 1 IDiag 1: RMSU= 5.20D-05 CP: 1.00D+00 1.53D+00 8.99D-01 E= -1706.28974207695 Delta-E= -0.000074325735 Rises=F Damp=F DIIS: error= 3.77D-04 at cycle 4 NSaved= 4. NSaved= 4 IEnMin= 4 EnMin= -1706.28974207695 IErMin= 4 ErrMin= 3.77D-04 ErrMax= 3.77D-04 EMaxC= 1.00D-01 BMatC= 1.02D-05 BMatP= 4.64D-05 IDIUse=3 WtCom= 9.96D-01 WtEn= 3.77D-03 Coeff-Com: 0.504D-01 0.643D-01 0.302D+00 0.583D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.100D+01 Coeff: 0.502D-01 0.640D-01 0.301D+00 0.585D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=2.24D-05 MaxDP=1.33D-03 DE=-7.43D-05 OVMax= 1.38D-03 Cycle 5 Pass 1 IDiag 1: RMSU= 2.05D-05 CP: 1.00D+00 1.48D+00 9.27D-01 9.94D-01 E= -1706.28974919535 Delta-E= -0.000007118391 Rises=F Damp=F DIIS: error= 2.35D-04 at cycle 5 NSaved= 5. NSaved= 5 IEnMin= 5 EnMin= -1706.28974919535 IErMin= 5 ErrMin= 2.35D-04 ErrMax= 2.35D-04 EMaxC= 1.00D-01 BMatC= 3.58D-06 BMatP= 1.02D-05 IDIUse=3 WtCom= 9.98D-01 WtEn= 2.35D-03 Coeff-Com: 0.229D-01-0.743D-02 0.857D-01 0.389D+00 0.509D+00 Coeff-En: 0.000D+00 0.000D+00 0.000D+00 0.310D+00 0.690D+00 Coeff: 0.228D-01-0.741D-02 0.855D-01 0.389D+00 0.510D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.17D-05 MaxDP=6.48D-04 DE=-7.12D-06 OVMax= 1.14D-03 Cycle 6 Pass 1 IDiag 1: RMSU= 7.89D-06 CP: 1.00D+00 1.52D+00 9.10D-01 1.03D+00 7.15D-01 E= -1706.28975332526 Delta-E= -0.000004129913 Rises=F Damp=F DIIS: error= 4.63D-05 at cycle 6 NSaved= 6. NSaved= 6 IEnMin= 6 EnMin= -1706.28975332526 IErMin= 6 ErrMin= 4.63D-05 ErrMax= 4.63D-05 EMaxC= 1.00D-01 BMatC= 2.45D-07 BMatP= 3.58D-06 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.112D-01-0.164D-01 0.112D-01 0.122D+00 0.275D+00 0.597D+00 Coeff: 0.112D-01-0.164D-01 0.112D-01 0.122D+00 0.275D+00 0.597D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.57D-06 MaxDP=1.66D-04 DE=-4.13D-06 OVMax= 1.65D-04 Cycle 7 Pass 1 IDiag 1: RMSU= 2.52D-06 CP: 1.00D+00 1.51D+00 9.19D-01 1.03D+00 7.28D-01 CP: 8.47D-01 E= -1706.28975361929 Delta-E= -0.000000294036 Rises=F Damp=F DIIS: error= 1.62D-05 at cycle 7 NSaved= 7. NSaved= 7 IEnMin= 7 EnMin= -1706.28975361929 IErMin= 7 ErrMin= 1.62D-05 ErrMax= 1.62D-05 EMaxC= 1.00D-01 BMatC= 2.16D-08 BMatP= 2.45D-07 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.511D-02-0.916D-02-0.182D-02 0.263D-01 0.109D+00 0.318D+00 Coeff-Com: 0.553D+00 Coeff: 0.511D-02-0.916D-02-0.182D-02 0.263D-01 0.109D+00 0.318D+00 Coeff: 0.553D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.07D-06 MaxDP=2.76D-05 DE=-2.94D-07 OVMax= 8.60D-05 Cycle 8 Pass 1 IDiag 1: RMSU= 7.60D-07 CP: 1.00D+00 1.51D+00 9.21D-01 1.03D+00 7.37D-01 CP: 8.57D-01 8.73D-01 E= -1706.28975364770 Delta-E= -0.000000028407 Rises=F Damp=F DIIS: error= 2.57D-06 at cycle 8 NSaved= 8. NSaved= 8 IEnMin= 8 EnMin= -1706.28975364770 IErMin= 8 ErrMin= 2.57D-06 ErrMax= 2.57D-06 EMaxC= 1.00D-01 BMatC= 1.35D-09 BMatP= 2.16D-08 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: 0.565D-03-0.178D-02-0.255D-02-0.337D-02 0.143D-01 0.622D-01 Coeff-Com: 0.253D+00 0.678D+00 Coeff: 0.565D-03-0.178D-02-0.255D-02-0.337D-02 0.143D-01 0.622D-01 Coeff: 0.253D+00 0.678D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=4.83D-07 MaxDP=1.35D-05 DE=-2.84D-08 OVMax= 2.18D-05 Cycle 9 Pass 1 IDiag 1: RMSU= 2.41D-07 CP: 1.00D+00 1.51D+00 9.21D-01 1.04D+00 7.47D-01 CP: 8.60D-01 8.85D-01 7.96D-01 E= -1706.28975365239 Delta-E= -0.000000004691 Rises=F Damp=F DIIS: error= 4.84D-07 at cycle 9 NSaved= 9. NSaved= 9 IEnMin= 9 EnMin= -1706.28975365239 IErMin= 9 ErrMin= 4.84D-07 ErrMax= 4.84D-07 EMaxC= 1.00D-01 BMatC= 4.04D-11 BMatP= 1.35D-09 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.145D-03 0.111D-03-0.446D-03-0.142D-02-0.173D-02 0.297D-02 Coeff-Com: 0.275D-01 0.161D+00 0.812D+00 Coeff: -0.145D-03 0.111D-03-0.446D-03-0.142D-02-0.173D-02 0.297D-02 Coeff: 0.275D-01 0.161D+00 0.812D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=9.33D-08 MaxDP=5.87D-06 DE=-4.69D-09 OVMax= 1.31D-05 Cycle 10 Pass 1 IDiag 1: RMSU= 6.67D-08 CP: 1.00D+00 1.51D+00 9.21D-01 1.04D+00 7.46D-01 CP: 8.64D-01 8.90D-01 8.30D-01 8.91D-01 E= -1706.28975365420 Delta-E= -0.000000001807 Rises=F Damp=F DIIS: error= 3.10D-07 at cycle 10 NSaved= 10. NSaved=10 IEnMin=10 EnMin= -1706.28975365420 IErMin=10 ErrMin= 3.10D-07 ErrMax= 3.10D-07 EMaxC= 1.00D-01 BMatC= 2.07D-11 BMatP= 4.04D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.143D-03 0.197D-03-0.171D-03-0.105D-02-0.253D-02-0.268D-02 Coeff-Com: 0.471D-02 0.698D-01 0.508D+00 0.424D+00 Coeff: -0.143D-03 0.197D-03-0.171D-03-0.105D-02-0.253D-02-0.268D-02 Coeff: 0.471D-02 0.698D-01 0.508D+00 0.424D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=3.67D-08 MaxDP=1.50D-06 DE=-1.81D-09 OVMax= 2.54D-06 Cycle 11 Pass 1 IDiag 1: RMSU= 2.53D-08 CP: 1.00D+00 1.51D+00 9.21D-01 1.04D+00 7.46D-01 CP: 8.64D-01 8.94D-01 8.31D-01 9.44D-01 7.02D-01 E= -1706.28975365041 Delta-E= 0.000000003792 Rises=F Damp=F DIIS: error= 7.55D-08 at cycle 11 NSaved= 11. NSaved=11 IEnMin=10 EnMin= -1706.28975365420 IErMin=11 ErrMin= 7.55D-08 ErrMax= 7.55D-08 EMaxC= 1.00D-01 BMatC= 1.23D-12 BMatP= 2.07D-11 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.542D-04 0.872D-04-0.208D-04-0.274D-03-0.100D-02-0.183D-02 Coeff-Com: -0.284D-02 0.459D-02 0.134D+00 0.208D+00 0.659D+00 Coeff: -0.542D-04 0.872D-04-0.208D-04-0.274D-03-0.100D-02-0.183D-02 Coeff: -0.284D-02 0.459D-02 0.134D+00 0.208D+00 0.659D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=1.55D-08 MaxDP=4.01D-07 DE= 3.79D-09 OVMax= 1.47D-06 Cycle 12 Pass 1 IDiag 1: RMSU= 1.20D-08 CP: 1.00D+00 1.51D+00 9.21D-01 1.04D+00 7.46D-01 CP: 8.64D-01 8.95D-01 8.33D-01 9.63D-01 7.65D-01 CP: 7.86D-01 E= -1706.28975365025 Delta-E= 0.000000000157 Rises=F Damp=F DIIS: error= 7.39D-08 at cycle 12 NSaved= 12. NSaved=12 IEnMin=10 EnMin= -1706.28975365420 IErMin=12 ErrMin= 7.39D-08 ErrMax= 7.39D-08 EMaxC= 1.00D-01 BMatC= 9.65D-13 BMatP= 1.23D-12 IDIUse=1 WtCom= 1.00D+00 WtEn= 0.00D+00 Coeff-Com: -0.176D-04 0.344D-04 0.166D-04 0.158D-05-0.288D-03-0.894D-03 Coeff-Com: -0.341D-02-0.106D-01 0.124D-01 0.847D-01 0.516D+00 0.402D+00 Coeff: -0.176D-04 0.344D-04 0.166D-04 0.158D-05-0.288D-03-0.894D-03 Coeff: -0.341D-02-0.106D-01 0.124D-01 0.847D-01 0.516D+00 0.402D+00 Gap= 0.043 Goal= None Shift= 0.000 RMSDP=7.56D-09 MaxDP=1.94D-07 DE= 1.57D-10 OVMax= 6.89D-07 SCF Done: E(RB+HF-LYP) = -1706.28975365 A.U. after 12 cycles Convg = 0.7565D-08 -V/T = 3.1693 S**2 = 0.0000 KE= 7.865651755442D+02 PE=-1.023021366806D+04 EE= 4.478014123846D+03 Leave Link 502 at Sun Jul 20 21:10:02 2008, MaxMem= 1009254400 cpu: 1934.6 (Enter /share/apps//g03/l801.exe) Range of M.O.s used for correlation: 1 284 NBasis= 284 NAE= 116 NBE= 116 NFC= 0 NFV= 0 NROrb= 284 NOA= 116 NOB= 116 NVA= 168 NVB= 168 **** Warning!!: The largest alpha MO coefficient is 0.12064371D+02 **** Warning!!: The smallest alpha delta epsilon is 0.43450180D-01 Leave Link 801 at Sun Jul 20 21:10:13 2008, MaxMem= 1009254400 cpu: 0.1 (Enter /share/apps//g03/l1101.exe) Using compressed storage, NAtomX= 21. Will process 22 centers per pass. 1 Symmetry operations used in ECPInt. ECPInt: NShTT= 7260 NPrTT= 42538 LenC2= 6685 LenP2D= 27548. LDataN: DoStor=F MaxTD1= 6 Len= 172 LDataN: DoStor=T MaxTD1= 6 Len= 172 Leave Link 1101 at Sun Jul 20 21:10:49 2008, MaxMem= 1009254400 cpu: 100.6 (Enter /share/apps//g03/l1102.exe) Use density number 0. DDipDN: doing centers 0 through 21. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 Leave Link 1102 at Sun Jul 20 21:11:01 2008, MaxMem= 1009254400 cpu: 5.0 (Enter /share/apps//g03/l1110.exe) Forming Gx(P) for the SCF density, NAtomX= 21. Integral derivatives from FoFDir, PRISM(SPDF). Do as many integral derivatives as possible in FoFDir. G2DrvN: MDV= 1009254230. G2DrvN: will do 22 centers at a time, making 1 passes doing MaxLOS=2. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 1 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. FoFDir/FoFCou used for L=0 through L=2. Leave Link 1110 at Sun Jul 20 21:27:13 2008, MaxMem= 1009254400 cpu: 3832.6 (Enter /share/apps//g03/l1002.exe) Minotr: Closed-shell wavefunction. Direct CPHF calculation. Solving linear equations simultaneously. Differentiating once with respect to electric field. with respect to dipole field. 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=F KeepS1=T KeepF1=T KeepIn=T MapXYZ=F. MDV= 1009254230 using IRadAn= 2. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Generate precomputed XC quadrature information. Symmetry not used in FoFDir. MinBra= 0 MaxBra= 2 Meth= 1. IRaf= 0 NMat= 3 IRICut= 1 DoRegI=T DoRafI=F ISym2E= 0 JSym2E=0. CalDSu exits because no D1Ps are significant. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. Defaulting to unpruned grid for atomic number 47. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 3 vectors were produced by pass 9. 3 vectors were produced by pass 10. 3 vectors were produced by pass 11. 3 vectors were produced by pass 12. 3 vectors were produced by pass 13. 3 vectors were produced by pass 14. 3 vectors were produced by pass 15. 3 vectors were produced by pass 16. 3 vectors were produced by pass 17. 3 vectors were produced by pass 18. 3 vectors were produced by pass 19. 1 vectors were produced by pass 20. 1 vectors were produced by pass 21. Inv2: IOpt= 1 Iter= 1 AM= 6.01D-16 Conv= 1.00D-12. Inverted reduced A of dimension 62 with in-core refinement. SCF Polarizability for W= 0.000000: 1 2 3 1 0.410627D+03 2 0.132410D+00 0.377599D+03 3 0.123786D+00 0.122557D+00 0.706909D+03 Isotropic polarizability for W= 0.000000 498.38 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. Leave Link 1002 at Sun Jul 20 21:52:19 2008, MaxMem= 1009254400 cpu: 5954.6 (Enter /share/apps//g03/l601.exe) Copying SCF densities to generalized density rwf, ISCF=0 IROHF=0. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -14.38292 -10.27065 -10.27064 -10.25830 -10.24834 Alpha occ. eigenvalues -- -10.24832 -3.59022 -3.59007 -3.59007 -3.58992 Alpha occ. eigenvalues -- -3.58933 -3.58926 -3.58911 -3.58904 -3.57393 Alpha occ. eigenvalues -- -3.56253 -2.23077 -2.23018 -2.23018 -2.23005 Alpha occ. eigenvalues -- -2.22998 -2.22954 -2.22949 -2.22898 -2.22843 Alpha occ. eigenvalues -- -2.22814 -2.22812 -2.22784 -2.22767 -2.22730 Alpha occ. eigenvalues -- -2.22725 -2.22698 -2.22682 -2.22677 -2.22670 Alpha occ. eigenvalues -- -2.22649 -2.22644 -2.22635 -2.22625 -2.22596 Alpha occ. eigenvalues -- -2.21248 -2.21213 -2.21097 -2.20119 -2.19987 Alpha occ. eigenvalues -- -2.19984 -0.99023 -0.84746 -0.80685 -0.67382 Alpha occ. eigenvalues -- -0.67059 -0.57109 -0.52319 -0.51300 -0.47546 Alpha occ. eigenvalues -- -0.45112 -0.43755 -0.40857 -0.35567 -0.35484 Alpha occ. eigenvalues -- -0.35354 -0.35222 -0.34979 -0.34787 -0.34786 Alpha occ. eigenvalues -- -0.34398 -0.34285 -0.34274 -0.34264 -0.34208 Alpha occ. eigenvalues -- -0.33953 -0.33907 -0.33287 -0.33116 -0.33071 Alpha occ. eigenvalues -- -0.33050 -0.32662 -0.32568 -0.32274 -0.32048 Alpha occ. eigenvalues -- -0.32034 -0.31994 -0.31803 -0.31537 -0.31491 Alpha occ. eigenvalues -- -0.31291 -0.30897 -0.30651 -0.30517 -0.30491 Alpha occ. eigenvalues -- -0.30134 -0.29990 -0.29989 -0.29724 -0.29711 Alpha occ. eigenvalues -- -0.29698 -0.29514 -0.29317 -0.29002 -0.28993 Alpha occ. eigenvalues -- -0.28895 -0.28736 -0.28689 -0.28532 -0.28407 Alpha occ. eigenvalues -- -0.28154 -0.28144 -0.28034 -0.27786 -0.27707 Alpha occ. eigenvalues -- -0.27698 -0.26960 -0.20712 -0.18188 -0.18170 Alpha occ. eigenvalues -- -0.12190 Alpha virt. eigenvalues -- -0.07845 -0.07737 -0.07158 -0.06340 -0.06284 Alpha virt. eigenvalues -- -0.05799 -0.03596 -0.01653 0.00084 0.00449 Alpha virt. eigenvalues -- 0.00838 0.01765 0.01907 0.02481 0.02593 Alpha virt. eigenvalues -- 0.02663 0.03235 0.03269 0.04230 0.05127 Alpha virt. eigenvalues -- 0.05905 0.06265 0.06517 0.07172 0.07233 Alpha virt. eigenvalues -- 0.07439 0.07916 0.08204 0.08446 0.08618 Alpha virt. eigenvalues -- 0.08681 0.08892 0.09175 0.09503 0.09504 Alpha virt. eigenvalues -- 0.10098 0.10893 0.11110 0.11179 0.11350 Alpha virt. eigenvalues -- 0.11367 0.11514 0.12056 0.12139 0.12669 Alpha virt. eigenvalues -- 0.12752 0.13032 0.13160 0.13263 0.13424 Alpha virt. eigenvalues -- 0.13917 0.14079 0.16265 0.16709 0.17442 Alpha virt. eigenvalues -- 0.19950 0.21691 0.21844 0.22205 0.22488 Alpha virt. eigenvalues -- 0.22492 0.22834 0.23568 0.24952 0.26702 Alpha virt. eigenvalues -- 0.26816 0.26830 0.27786 0.28514 0.28610 Alpha virt. eigenvalues -- 0.29939 0.30294 0.30778 0.31849 0.32368 Alpha virt. eigenvalues -- 0.32509 0.32696 0.34854 0.35040 0.35555 Alpha virt. eigenvalues -- 0.36150 0.36989 0.37096 0.38579 0.40635 Alpha virt. eigenvalues -- 0.41687 0.42260 0.43752 0.46668 0.46859 Alpha virt. eigenvalues -- 0.53969 0.54486 0.54972 0.57440 0.57965 Alpha virt. eigenvalues -- 0.58205 0.58215 0.58421 0.59781 0.59916 Alpha virt. eigenvalues -- 0.61033 0.61982 0.62405 0.63817 0.67191 Alpha virt. eigenvalues -- 0.67861 0.68115 0.68629 0.68655 0.68720 Alpha virt. eigenvalues -- 0.69042 0.69210 0.71860 0.73432 0.73531 Alpha virt. eigenvalues -- 0.74652 0.75283 0.75303 0.76201 0.77226 Alpha virt. eigenvalues -- 0.77807 0.77850 0.80562 0.83290 0.87309 Alpha virt. eigenvalues -- 0.89124 0.90766 0.90895 0.91480 0.93214 Alpha virt. eigenvalues -- 0.94071 0.95085 0.95453 0.95717 0.96174 Alpha virt. eigenvalues -- 1.01810 1.01869 1.02014 1.05358 1.05544 Alpha virt. eigenvalues -- 1.06087 1.07405 1.08916 1.09332 1.09668 Alpha virt. eigenvalues -- 1.10855 1.11560 1.12515 1.13236 1.14201 Alpha virt. eigenvalues -- 1.14548 1.14562 1.18933 1.21174 1.22190 Alpha virt. eigenvalues -- 1.37756 1.44351 1.53673 1.60464 1.66644 Alpha virt. eigenvalues -- 1.66994 1.84034 1.84609 2.61270 2.82573 Alpha virt. eigenvalues -- 2.84841 3.43244 3.93813 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Ag 18.685698 -0.010032 0.000398 0.000301 0.005274 0.091948 2 Ag -0.010032 18.924918 0.088097 0.087688 0.076971 -0.008102 3 Ag 0.000398 0.088097 18.615827 0.013783 0.050124 0.058299 4 Ag 0.000301 0.087688 0.013783 18.616653 0.050513 0.012975 5 Ag 0.005274 0.076971 0.050124 0.050513 18.615003 0.061281 6 Ag 0.091948 -0.008102 0.058299 0.012975 0.061281 18.641434 7 Ag 0.092224 -0.007995 0.013004 0.058167 0.061061 0.049354 8 Ag 0.091881 -0.008011 0.013001 0.058416 0.013396 0.019750 9 Ag 0.091980 -0.008243 0.058247 0.012961 0.013378 0.057295 10 Ag 0.005297 0.077370 0.049946 0.050222 0.014949 0.013397 11 N 0.038997 0.000007 0.000368 0.000380 -0.000619 -0.004466 12 C -0.003676 0.000001 -0.000053 -0.000112 0.000036 -0.002570 13 C -0.003653 0.000001 -0.000112 -0.000053 0.000034 0.001925 14 C -0.003329 0.000000 -0.000001 0.000066 -0.000024 -0.000675 15 H 0.013562 0.000000 -0.000022 -0.000287 0.000055 0.001856 16 C -0.003321 0.000000 0.000066 0.000000 -0.000024 0.000673 17 H 0.013485 0.000000 -0.000284 -0.000023 0.000052 -0.003004 18 C -0.004257 0.000000 -0.000001 -0.000001 0.000000 -0.000014 19 H 0.002729 0.000000 0.000000 -0.000012 0.000001 0.000161 20 H 0.002722 0.000000 -0.000012 0.000000 0.000001 -0.000306 21 H 0.000449 0.000000 0.000000 0.000000 0.000000 -0.000012 7 8 9 10 11 12 1 Ag 0.092224 0.091881 0.091980 0.005297 0.038997 -0.003676 2 Ag -0.007995 -0.008011 -0.008243 0.077370 0.000007 0.000001 3 Ag 0.013004 0.013001 0.058247 0.049946 0.000368 -0.000053 4 Ag 0.058167 0.058416 0.012961 0.050222 0.000380 -0.000112 5 Ag 0.061061 0.013396 0.013378 0.014949 -0.000619 0.000036 6 Ag 0.049354 0.019750 0.057295 0.013397 -0.004466 -0.002570 7 Ag 18.640878 0.056981 0.019687 0.013418 -0.004528 0.001977 8 Ag 0.056981 18.641185 0.049588 0.061088 -0.004372 0.001910 9 Ag 0.019687 0.049588 18.641757 0.061077 -0.004585 -0.002582 10 Ag 0.013418 0.061088 0.061077 18.614491 -0.000621 0.000034 11 N -0.004528 -0.004372 -0.004585 -0.000621 6.319257 0.466796 12 C 0.001977 0.001910 -0.002582 0.000034 0.466796 5.286594 13 C -0.002593 -0.002574 0.001976 0.000035 0.466818 -0.199861 14 C 0.000667 0.000685 -0.000681 -0.000024 -0.043350 0.446559 15 H -0.002991 -0.003029 0.001867 0.000051 -0.026219 0.328622 16 C -0.000680 -0.000665 0.000658 -0.000024 -0.043343 -0.028408 17 H 0.001866 0.001839 -0.002967 0.000056 -0.026213 0.006748 18 C -0.000012 -0.000014 -0.000013 0.000000 -0.035561 -0.077350 19 H -0.000310 -0.000308 0.000162 0.000001 0.003520 -0.016697 20 H 0.000162 0.000160 -0.000308 0.000001 0.003520 0.000833 21 H -0.000012 -0.000012 -0.000012 0.000000 -0.000175 0.004151 13 14 15 16 17 18 1 Ag -0.003653 -0.003329 0.013562 -0.003321 0.013485 -0.004257 2 Ag 0.000001 0.000000 0.000000 0.000000 0.000000 0.000000 3 Ag -0.000112 -0.000001 -0.000022 0.000066 -0.000284 -0.000001 4 Ag -0.000053 0.000066 -0.000287 0.000000 -0.000023 -0.000001 5 Ag 0.000034 -0.000024 0.000055 -0.000024 0.000052 0.000000 6 Ag 0.001925 -0.000675 0.001856 0.000673 -0.003004 -0.000014 7 Ag -0.002593 0.000667 -0.002991 -0.000680 0.001866 -0.000012 8 Ag -0.002574 0.000685 -0.003029 -0.000665 0.001839 -0.000014 9 Ag 0.001976 -0.000681 0.001867 0.000658 -0.002967 -0.000013 10 Ag 0.000035 -0.000024 0.000051 -0.000024 0.000056 0.000000 11 N 0.466818 -0.043350 -0.026219 -0.043343 -0.026213 -0.035561 12 C -0.199861 0.446559 0.328622 -0.028408 0.006748 -0.077350 13 C 5.286664 -0.028399 0.006746 0.446592 0.328634 -0.077368 14 C -0.028399 5.105519 -0.053378 -0.058950 -0.001039 0.528151 15 H 0.006746 -0.053378 0.478168 -0.001039 -0.000055 0.004331 16 C 0.446592 -0.058950 -0.001039 5.105457 -0.053370 0.528152 17 H 0.328634 -0.001039 -0.000055 -0.053370 0.478224 0.004334 18 C -0.077368 0.528151 0.004331 0.528152 0.004334 5.017816 19 H 0.000832 0.310487 0.002192 0.004718 0.000004 -0.019162 20 H -0.016694 0.004718 0.000004 0.310476 0.002192 -0.019156 21 H 0.004152 -0.024404 -0.000070 -0.024399 -0.000070 0.321283 19 20 21 1 Ag 0.002729 0.002722 0.000449 2 Ag 0.000000 0.000000 0.000000 3 Ag 0.000000 -0.000012 0.000000 4 Ag -0.000012 0.000000 0.000000 5 Ag 0.000001 0.000001 0.000000 6 Ag 0.000161 -0.000306 -0.000012 7 Ag -0.000310 0.000162 -0.000012 8 Ag -0.000308 0.000160 -0.000012 9 Ag 0.000162 -0.000308 -0.000012 10 Ag 0.000001 0.000001 0.000000 11 N 0.003520 0.003520 -0.000175 12 C -0.016697 0.000833 0.004151 13 C 0.000832 -0.016694 0.004152 14 C 0.310487 0.004718 -0.024404 15 H 0.002192 0.000004 -0.000070 16 C 0.004718 0.310476 -0.024399 17 H 0.000004 0.002192 -0.000070 18 C -0.019162 -0.019156 0.321283 19 H 0.480335 -0.000076 -0.001507 20 H -0.000076 0.480344 -0.001507 21 H -0.001507 -0.001507 0.489691 Mulliken atomic charges: 1 1 Ag -0.108675 2 Ag -0.212670 3 Ag 0.039323 4 Ag 0.038362 5 Ag 0.038540 6 Ag 0.008801 7 Ag 0.009675 8 Ag 0.009104 9 Ag 0.008757 10 Ag 0.039234 11 N -0.105609 12 C -0.212952 13 C -0.213101 14 C -0.182599 15 H 0.249636 16 C -0.182569 17 H 0.249591 18 C -0.171157 19 H 0.232930 20 H 0.232926 21 H 0.232454 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag -0.108675 2 Ag -0.212670 3 Ag 0.039323 4 Ag 0.038362 5 Ag 0.038540 6 Ag 0.008801 7 Ag 0.009675 8 Ag 0.009104 9 Ag 0.008757 10 Ag 0.039234 11 N -0.105609 12 C 0.036684 13 C 0.036490 14 C 0.050331 15 H 0.000000 16 C 0.050357 17 H 0.000000 18 C 0.061296 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 Ag 0.097018 2 Ag -0.267481 3 Ag 0.064973 4 Ag 0.064176 5 Ag 0.061614 6 Ag 0.025038 7 Ag 0.025077 8 Ag 0.025144 9 Ag 0.024748 10 Ag 0.062312 11 N -0.534183 12 C 0.110462 13 C 0.110383 14 C -0.110566 15 H 0.097695 16 C -0.110671 17 H 0.097527 18 C 0.062990 19 H 0.031731 20 H 0.031718 21 H 0.030296 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 Ag 0.097018 2 Ag -0.267481 3 Ag 0.064973 4 Ag 0.064176 5 Ag 0.061614 6 Ag 0.025038 7 Ag 0.025077 8 Ag 0.025144 9 Ag 0.024748 10 Ag 0.062312 11 N -0.534183 12 C 0.208156 13 C 0.207910 14 C -0.078835 15 H 0.000000 16 C -0.078954 17 H 0.000000 18 C 0.093286 19 H 0.000000 20 H 0.000000 21 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 16628.2564 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0010 Y= -0.0003 Z= -6.2308 Tot= 6.2308 Quadrupole moment (field-independent basis, Debye-Ang): XX= -226.5135 YY= -236.6922 ZZ= -222.8005 XY= 0.0423 XZ= -0.0402 YZ= -0.0281 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.1553 YY= -8.0235 ZZ= 5.8682 XY= 0.0423 XZ= -0.0402 YZ= -0.0281 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.1748 YYY= 0.0318 ZZZ= -2022.9664 XYY= 0.0517 XXY= 0.0063 XXZ= -619.1655 XZZ= -0.2456 YZZ= -0.2488 YYZ= -580.3989 XYZ= -0.1857 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2406.2188 YYYY= -2205.5947 ZZZZ=-23932.0329 XXXY= -0.1526 XXXZ= -0.0494 YYYX= -0.4798 YYYZ= -0.9455 ZZZX= -2.3002 ZZZY= -2.6383 XXYY= -784.2602 XXZZ= -4217.3243 YYZZ= -4333.9949 XXYZ= -0.3047 YYXZ= -0.0176 ZZXY= 0.5666 N-N= 3.259344615024D+03 E-N=-1.023021368279D+04 KE= 7.865651755442D+02 Exact polarizability: 410.627 0.132 377.599 0.124 0.123 706.909 Approx polarizability:1094.970 0.3581005.673 0.198 0.1791507.349 No NMR shielding tensors so no spin-rotation constants. Leave Link 601 at Sun Jul 20 21:52:30 2008, MaxMem= 1009254400 cpu: 2.6 (Enter /share/apps//g03/l716.exe) Use density number 0. Dipole = 4.09819093D-04-1.30203241D-04-2.45138512D+00 Polarizability= 4.10627411D+02 1.32409973D-01 3.77599129D+02 1.23786019D-01 1.22556788D-01 7.06909204D+02 ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000026039 -0.000018457 0.001822281 2 47 0.000011840 0.000010303 -0.000861734 3 47 -0.000220827 -0.000002163 0.000207855 4 47 0.000210702 -0.000001225 0.000194569 5 47 -0.000002976 0.000110270 0.000189042 6 47 0.000180301 -0.000159528 0.000062640 7 47 -0.000169136 -0.000155770 0.000058326 8 47 -0.000171959 0.000161713 0.000062045 9 47 0.000180797 0.000166328 0.000062045 10 47 -0.000002677 -0.000118484 0.000201779 11 7 0.000011743 0.000006683 -0.002636514 12 6 0.000666433 0.000006223 0.000303620 13 6 -0.000669237 -0.000001852 0.000302037 14 6 0.000208320 -0.000004783 -0.000428721 15 1 0.000097644 -0.000000502 0.000396196 16 6 -0.000206116 -0.000004987 -0.000428163 17 1 -0.000097502 0.000000268 0.000394874 18 6 -0.000001477 0.000007118 0.000372795 19 1 -0.000234525 -0.000000543 -0.000006663 20 1 0.000233955 0.000001870 -0.000007420 21 1 0.000000734 -0.000002483 -0.000260891 ------------------------------------------------------------------- Cartesian Forces: Max 0.002636514 RMS 0.000466533 Leave Link 716 at Sun Jul 20 21:52:41 2008, MaxMem= 1009254400 cpu: 0.4 (Enter /share/apps//g03/l106.exe) NDeriv= 3 NFrqRd= 0 LFDDif= 0 NDeriv= 3 NFrqRd= 0 LFDDif= 0 Re-enter D2Numr: IAtom= 0 IXYZ=3 IStep= 2. Max difference between analytic and numerical Dipole moment IMax= 3 EMax= 1.87D-03 Max difference between off-diagonal Polarizability IMax= 1 JMax= 2 EMax= 2.03D-03 Max difference between analytic and numerical Polarizability IMax= 6 EMax= 3.01D+00 Max difference between off-diagonal HyperPolarizability IMax= 2 JMax= 2 KMax= 3 EMax= 1.88D+00 Final packed hyperpolarizability: K= 1 block: 1 1 -0.147875D+01 K= 2 block: 1 2 1 -0.240149D-01 2 -0.919926D-01 -0.728366D+00 K= 3 block: 1 2 3 1 0.216686D+03 2 -0.511282D+00 0.279165D+03 3 -0.148668D+01 -0.884461D+00 0.319193D+04 Max difference between off-diagonal Polar Derivs IMax= 2 JMax= 3 KMax= 2 EMax= 1.38D-01 Leave Link 106 at Sun Jul 20 21:52:53 2008, MaxMem= 1009254400 cpu: 2.8 (Enter /share/apps//g03/l716.exe) Dipole = 1.77188236D-04-3.60402956D-04-3.78582218D+00 Polarizability= 4.10563345D+02 1.04020754D-01 3.77564237D+02 1.52464660D-01 5.57137180D-03 7.06131678D+02 HyperPolar =-1.47875256D+00-2.40149377D-02-9.19925856D-02 -7.28366310D-01 2.16686199D+02-5.11281603D-01 2.79165289D+02-1.48667854D+00-8.84460563D-01 3.19193180D+03 Full mass-weighted force constant matrix: Low frequencies --- -37.0110 -36.9428 -10.8015 -3.2864 -0.0001 0.0000 Low frequencies --- 0.0002 3.7577 4.0382 ****** 4 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 84.7422131 140.9293878 70.9920781 Diagonal vibrational hyperpolarizability: -417.3134340 -254.6793794 -1356.2921876 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -36.9810 -36.9171 -10.6734 Red. masses -- 82.9486 82.8629 4.1087 Frc consts -- 0.0668 0.0665 0.0003 IR Inten -- 0.0076 0.0110 0.0000 Raman Activ -- 10.2011 10.0725 2.9665 Depolar (P) -- 0.7500 0.7500 0.7500 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.31 -0.34 0.00 -0.34 -0.31 0.00 0.00 0.00 0.00 2 47 -0.36 0.39 0.00 0.40 0.35 0.00 0.00 0.00 0.00 3 47 0.07 -0.11 -0.13 -0.08 -0.10 0.15 0.00 0.01 0.00 4 47 0.08 -0.11 0.13 -0.08 -0.10 -0.15 0.00 -0.01 0.00 5 47 0.09 -0.09 -0.15 -0.11 -0.07 -0.13 0.01 0.00 0.00 6 47 -0.06 0.07 -0.22 0.05 0.06 0.01 -0.01 0.03 -0.01 7 47 -0.05 0.06 -0.01 0.06 0.06 -0.22 -0.01 -0.03 0.01 8 47 -0.06 0.07 0.22 0.06 0.05 -0.01 0.01 -0.03 -0.01 9 47 -0.05 0.06 0.01 0.07 0.06 0.22 0.01 0.03 0.01 10 47 0.09 -0.08 0.15 -0.11 -0.07 0.13 -0.01 0.00 0.00 11 7 -0.08 0.18 0.00 0.09 0.16 0.00 0.00 0.00 0.00 12 6 -0.09 0.14 0.01 0.10 0.13 -0.01 0.00 0.24 0.00 13 6 -0.09 0.14 -0.01 0.10 0.13 0.01 0.00 -0.24 0.00 14 6 -0.10 0.07 0.01 0.11 0.06 -0.01 0.00 0.25 0.00 15 1 -0.08 0.16 0.02 0.09 0.15 -0.02 0.00 0.43 0.00 16 6 -0.10 0.07 -0.01 0.11 0.06 0.01 0.00 -0.25 0.00 17 1 -0.08 0.16 -0.02 0.09 0.15 0.02 0.00 -0.43 0.00 18 6 -0.11 0.03 0.00 0.12 0.03 0.00 0.00 0.00 0.00 19 1 -0.10 0.04 0.02 0.12 0.04 -0.02 0.00 0.44 0.00 20 1 -0.10 0.04 -0.02 0.12 0.04 0.02 0.00 -0.44 0.00 21 1 -0.12 -0.03 0.00 0.13 -0.02 0.00 0.00 0.00 0.00 4 5 6 A A A Frequencies -- -3.1337 5.7357 12.5910 Red. masses -- 28.3356 106.3303 8.7759 Frc consts -- 0.0002 0.0021 0.0008 IR Inten -- 0.0001 0.0004 0.4389 Raman Activ -- 6.4931 3.4347 0.0041 Depolar (P) -- 0.7500 0.7500 0.7489 Depolar (U) -- 0.8571 0.8571 0.8564 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.01 -0.01 0.00 0.07 0.00 0.00 2 47 0.00 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 0.00 3 47 0.00 0.02 0.00 0.48 0.00 -0.14 -0.02 0.00 0.06 4 47 0.00 -0.02 0.00 -0.48 0.00 -0.15 -0.02 0.00 -0.06 5 47 0.00 0.00 0.00 0.00 0.48 0.15 -0.02 0.00 0.00 6 47 0.17 -0.16 0.06 -0.01 -0.01 0.00 0.05 0.00 0.04 7 47 0.17 0.16 -0.05 0.02 -0.01 0.00 0.05 0.00 -0.05 8 47 -0.18 0.16 0.06 0.01 0.01 0.00 0.05 0.00 -0.04 9 47 -0.18 -0.16 -0.06 -0.01 0.01 0.00 0.05 0.00 0.04 10 47 0.00 0.00 0.00 0.00 -0.48 0.15 -0.02 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 -0.01 -0.06 0.00 0.00 12 6 0.00 0.21 0.00 -0.01 0.01 0.00 -0.13 -0.01 0.12 13 6 0.00 -0.21 0.00 -0.01 0.00 -0.01 -0.13 -0.01 -0.12 14 6 0.01 0.22 0.00 -0.02 0.01 0.00 -0.27 -0.01 0.12 15 1 0.00 0.38 0.00 -0.01 0.01 0.01 -0.07 0.00 0.21 16 6 0.01 -0.21 0.00 -0.02 0.01 -0.01 -0.27 -0.01 -0.12 17 1 0.00 -0.37 0.00 -0.01 0.00 -0.02 -0.07 0.00 -0.21 18 6 0.01 0.01 0.00 -0.02 0.01 -0.01 -0.34 -0.02 0.00 19 1 0.01 0.39 0.00 -0.02 0.02 0.01 -0.32 -0.02 0.21 20 1 0.01 -0.38 0.00 -0.02 0.01 -0.02 -0.32 -0.02 -0.22 21 1 0.01 0.01 0.00 -0.03 0.02 -0.01 -0.45 -0.02 0.00 7 8 9 A A A Frequencies -- 13.1374 51.3983 52.2407 Red. masses -- 8.8987 16.9392 23.7142 Frc consts -- 0.0009 0.0264 0.0381 IR Inten -- 0.7870 1.0580 0.4887 Raman Activ -- 1.3457 4.9281 0.4530 Depolar (P) -- 0.7500 0.7500 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.08 0.00 -0.01 0.21 0.00 0.27 0.01 0.00 2 47 0.00 -0.05 0.00 0.00 0.18 0.00 0.24 0.00 0.00 3 47 0.00 -0.02 0.00 0.00 -0.05 0.00 -0.02 0.00 -0.05 4 47 0.00 -0.02 0.00 0.00 -0.05 0.00 -0.02 0.00 0.05 5 47 0.00 -0.02 -0.06 0.00 -0.01 0.04 -0.07 0.00 0.00 6 47 0.00 0.05 -0.04 -0.02 -0.08 -0.01 -0.10 -0.02 0.02 7 47 0.00 0.05 -0.04 0.02 -0.08 -0.01 -0.10 0.02 -0.03 8 47 0.00 0.05 0.04 -0.01 -0.08 0.01 -0.10 -0.02 -0.02 9 47 0.00 0.05 0.04 0.02 -0.08 0.01 -0.10 0.02 0.02 10 47 0.00 -0.02 0.06 0.00 -0.02 -0.05 -0.07 0.00 0.00 11 7 0.00 -0.03 0.00 -0.01 0.38 0.00 0.27 0.01 0.00 12 6 0.01 -0.12 0.00 0.00 0.24 0.00 0.18 0.01 0.16 13 6 0.01 -0.12 0.00 0.00 0.24 0.00 0.18 0.01 -0.16 14 6 0.01 -0.31 -0.01 0.00 -0.07 0.00 -0.02 0.00 0.17 15 1 0.00 -0.04 -0.01 -0.01 0.36 0.00 0.26 0.01 0.29 16 6 0.01 -0.31 0.00 0.00 -0.07 0.00 -0.02 0.00 -0.16 17 1 0.00 -0.04 0.01 -0.01 0.36 0.01 0.26 0.01 -0.28 18 6 0.02 -0.40 0.00 0.00 -0.24 0.00 -0.11 -0.01 0.00 19 1 0.02 -0.37 -0.01 0.00 -0.18 0.00 -0.09 0.00 0.30 20 1 0.02 -0.37 0.01 0.00 -0.18 0.01 -0.09 0.00 -0.29 21 1 0.02 -0.55 0.00 0.01 -0.48 0.00 -0.26 -0.01 0.00 10 11 12 A A A Frequencies -- 56.4265 60.7936 65.9148 Red. masses -- 106.8993 11.9251 105.8481 Frc consts -- 0.2005 0.0260 0.2710 IR Inten -- 0.0000 1.1340 0.0305 Raman Activ -- 0.0002 15.5944 4.5241 Depolar (P) -- 0.7448 0.3795 0.7500 Depolar (U) -- 0.8538 0.5502 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 -0.15 -0.03 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.10 -0.10 -0.01 0.00 3 47 0.00 0.35 0.00 -0.02 0.00 0.05 0.33 0.02 0.32 4 47 0.00 -0.35 0.00 0.02 0.00 0.05 0.33 0.02 -0.32 5 47 0.35 0.00 0.00 0.00 0.02 0.05 0.23 0.03 -0.03 6 47 -0.25 -0.25 0.00 -0.02 0.02 0.01 -0.24 0.04 0.19 7 47 -0.25 0.25 0.00 0.02 0.02 0.01 -0.26 -0.09 -0.23 8 47 0.25 0.25 0.00 0.02 -0.02 0.01 -0.24 0.04 -0.18 9 47 0.25 -0.25 0.00 -0.02 -0.02 0.01 -0.25 -0.09 0.22 10 47 -0.35 0.00 0.00 0.00 -0.01 0.05 0.23 0.03 0.03 11 7 0.00 0.00 0.00 0.00 0.00 -0.28 -0.03 -0.01 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.29 -0.02 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 -0.29 -0.02 0.00 0.02 14 6 0.00 0.00 0.00 0.00 0.00 -0.29 0.00 0.00 -0.01 15 1 0.00 0.00 0.00 0.00 0.00 -0.30 -0.03 -0.01 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 -0.30 0.00 0.00 0.02 17 1 0.00 0.00 0.00 0.00 0.00 -0.30 -0.03 -0.01 0.04 18 6 0.00 0.00 0.00 0.00 0.00 -0.30 0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 -0.29 0.01 0.00 -0.03 20 1 0.00 0.00 0.00 0.00 0.00 -0.29 0.01 0.00 0.04 21 1 0.00 0.00 0.00 0.00 0.00 -0.30 0.03 0.01 0.00 13 14 15 A A A Frequencies -- 65.9875 68.4262 70.9629 Red. masses -- 104.4015 106.8744 106.0728 Frc consts -- 0.2678 0.2948 0.3147 IR Inten -- 0.0292 0.0000 0.0003 Raman Activ -- 4.2219 2.0428 2.2374 Depolar (P) -- 0.7500 0.7500 0.7494 Depolar (U) -- 0.8571 0.8571 0.8568 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 -0.03 0.00 0.00 0.00 0.00 0.00 0.01 0.00 2 47 0.01 -0.08 0.00 0.00 0.00 0.00 0.00 0.01 0.01 3 47 -0.03 0.23 -0.03 0.00 0.13 0.00 0.14 0.00 0.46 4 47 -0.03 0.23 0.03 0.00 -0.13 0.00 -0.14 0.00 0.46 5 47 -0.02 0.33 -0.32 -0.13 0.00 0.00 0.00 0.14 -0.46 6 47 0.09 -0.25 -0.23 -0.08 0.08 0.47 0.09 0.09 0.00 7 47 -0.04 -0.24 -0.19 -0.08 -0.08 -0.47 -0.09 0.09 0.00 8 47 0.09 -0.25 0.23 0.08 -0.08 0.47 -0.09 -0.09 0.00 9 47 -0.04 -0.24 0.19 0.08 0.08 -0.47 0.09 -0.09 0.00 10 47 -0.02 0.33 0.32 0.13 0.00 0.00 0.00 -0.15 -0.46 11 7 0.00 -0.06 0.00 0.00 0.00 0.00 0.00 -0.04 0.00 12 6 0.00 -0.04 0.00 0.00 0.00 0.00 0.00 -0.02 0.01 13 6 0.00 -0.04 0.00 0.00 -0.01 0.00 0.00 -0.02 0.00 14 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.01 15 1 0.00 -0.06 0.01 0.00 0.00 0.00 0.00 -0.04 0.01 16 6 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.01 0.00 17 1 0.00 -0.06 0.00 0.00 -0.01 0.00 0.00 -0.04 0.00 18 6 0.00 0.04 0.00 0.00 0.00 0.00 0.00 0.02 0.00 19 1 0.00 0.03 0.01 0.00 0.01 0.00 0.00 0.02 0.01 20 1 0.00 0.03 0.00 0.00 -0.01 0.00 0.00 0.02 0.00 21 1 0.00 0.08 0.00 0.00 0.01 0.00 0.00 0.04 0.00 16 17 18 A A A Frequencies -- 72.2274 78.8667 89.2000 Red. masses -- 8.0559 46.5449 6.1800 Frc consts -- 0.0248 0.1706 0.0290 IR Inten -- 0.0159 5.3399 0.6576 Raman Activ -- 9.6750 19.7584 1.1443 Depolar (P) -- 0.7499 0.3671 0.7496 Depolar (U) -- 0.8571 0.5371 0.8569 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 -0.12 0.00 0.00 0.00 -0.03 0.09 0.00 0.00 2 47 0.00 -0.09 0.00 0.00 0.00 0.51 0.05 0.00 0.00 3 47 0.00 0.04 0.00 -0.12 0.00 -0.03 -0.01 0.00 0.02 4 47 0.00 0.04 0.00 0.12 0.00 -0.03 -0.01 0.00 -0.02 5 47 0.00 0.02 0.01 0.00 0.12 -0.02 -0.02 0.00 0.00 6 47 0.00 0.01 0.02 0.00 0.00 -0.14 0.00 0.01 0.01 7 47 0.00 0.01 0.02 0.00 0.00 -0.14 0.00 -0.01 -0.01 8 47 0.00 0.01 -0.02 0.01 0.00 -0.14 0.00 0.01 -0.01 9 47 0.00 0.01 -0.02 -0.01 0.00 -0.14 0.00 -0.01 0.01 10 47 0.00 0.02 -0.01 0.00 -0.12 -0.02 -0.02 0.00 0.00 11 7 0.00 0.40 0.00 0.00 0.00 0.22 -0.31 0.00 0.00 12 6 0.00 0.26 0.00 -0.01 0.00 0.23 -0.21 0.00 -0.17 13 6 0.00 0.26 0.00 0.00 0.00 0.24 -0.21 0.00 0.17 14 6 0.00 -0.06 0.00 0.00 0.00 0.23 0.00 0.00 -0.18 15 1 0.00 0.39 0.00 -0.01 0.00 0.23 -0.30 0.00 -0.31 16 6 0.00 -0.06 0.00 0.00 0.00 0.24 0.00 0.00 0.18 17 1 0.00 0.39 0.00 0.00 0.00 0.24 -0.30 0.00 0.31 18 6 0.00 -0.23 0.00 0.00 0.00 0.24 0.11 0.00 0.00 19 1 0.00 -0.17 0.00 0.00 0.00 0.23 0.08 0.00 -0.33 20 1 0.00 -0.17 0.00 0.00 0.00 0.24 0.08 0.00 0.33 21 1 0.00 -0.50 0.00 0.00 0.00 0.24 0.28 0.00 0.00 19 20 21 A A A Frequencies -- 95.8242 95.8507 106.8706 Red. masses -- 88.5473 99.7840 27.0690 Frc consts -- 0.4790 0.5401 0.1822 IR Inten -- 0.4155 0.5046 9.3929 Raman Activ -- 0.0548 0.0647 2.1986 Depolar (P) -- 0.7464 0.7417 0.3684 Depolar (U) -- 0.8548 0.8517 0.5384 Atom AN X Y Z X Y Z X Y Z 1 47 -0.07 0.04 0.00 -0.03 -0.10 0.00 0.00 0.00 0.28 2 47 -0.11 0.05 0.00 -0.05 -0.13 0.00 0.00 0.00 0.11 3 47 0.25 0.08 -0.32 0.11 -0.21 -0.14 -0.03 0.00 -0.08 4 47 0.25 0.08 0.32 0.11 -0.21 0.15 0.03 0.00 -0.08 5 47 -0.20 -0.10 -0.14 -0.09 0.26 0.34 0.00 0.03 -0.08 6 47 0.09 -0.14 0.31 -0.13 -0.02 -0.13 0.10 -0.10 0.03 7 47 -0.02 0.12 -0.13 0.16 0.09 -0.34 -0.10 -0.10 0.03 8 47 0.09 -0.14 -0.32 -0.13 -0.03 0.13 -0.10 0.10 0.03 9 47 -0.03 0.12 0.13 0.16 0.09 0.33 0.10 0.10 0.03 10 47 -0.20 -0.11 0.14 -0.09 0.26 -0.34 0.00 -0.03 -0.08 11 7 -0.13 0.03 0.00 -0.06 -0.08 0.01 0.00 0.00 -0.24 12 6 -0.09 0.02 -0.07 -0.04 -0.05 -0.03 0.01 0.00 -0.27 13 6 -0.09 0.02 0.08 -0.04 -0.05 0.04 -0.01 0.00 -0.27 14 6 0.00 0.00 -0.07 0.00 0.00 -0.03 0.01 0.00 -0.27 15 1 -0.13 0.03 -0.12 -0.06 -0.08 -0.05 0.00 0.00 -0.28 16 6 0.00 0.00 0.08 0.00 0.00 0.04 -0.01 0.00 -0.27 17 1 -0.13 0.03 0.13 -0.06 -0.08 0.07 0.00 0.00 -0.28 18 6 0.04 -0.02 0.00 0.02 0.04 0.01 0.00 0.00 -0.28 19 1 0.03 -0.01 -0.13 0.01 0.02 -0.05 0.00 0.00 -0.27 20 1 0.03 -0.01 0.14 0.01 0.02 0.07 0.00 0.00 -0.27 21 1 0.11 -0.04 0.00 0.05 0.09 0.01 0.00 0.00 -0.28 22 23 24 A A A Frequencies -- 112.9147 113.0544 115.7307 Red. masses -- 97.7373 79.6092 106.8450 Frc consts -- 0.7342 0.5995 0.8431 IR Inten -- 0.0087 0.0004 0.0000 Raman Activ -- 1.0022 0.7821 0.0833 Depolar (P) -- 0.7500 0.7499 0.7499 Depolar (U) -- 0.8571 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.02 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 -0.01 0.37 0.00 -0.25 -0.01 -0.02 0.00 0.48 0.00 4 47 -0.01 0.36 0.00 -0.25 -0.01 0.02 0.00 -0.49 0.00 5 47 0.00 -0.28 0.02 0.32 0.01 0.00 -0.49 0.00 0.00 6 47 -0.33 -0.04 -0.10 -0.02 -0.30 0.10 0.01 -0.01 -0.13 7 47 0.33 -0.03 -0.10 -0.04 0.30 -0.09 0.01 0.01 0.13 8 47 -0.33 -0.04 0.10 -0.02 -0.30 -0.10 -0.01 0.01 -0.13 9 47 0.33 -0.03 0.11 -0.04 0.30 0.10 -0.01 -0.01 0.13 10 47 0.01 -0.28 -0.02 0.33 0.01 0.00 0.48 0.00 0.00 11 7 0.00 -0.12 0.00 -0.17 0.00 0.00 0.00 0.00 0.00 12 6 0.00 -0.09 0.00 -0.12 0.00 -0.09 0.00 0.00 0.00 13 6 0.00 -0.09 0.00 -0.12 0.00 0.09 0.00 0.01 0.00 14 6 0.00 0.01 0.00 -0.01 0.00 -0.09 0.00 -0.01 0.00 15 1 0.00 -0.13 0.00 -0.16 0.00 -0.16 0.00 0.00 0.00 16 6 0.00 0.01 0.00 -0.01 0.00 0.09 0.00 0.01 0.00 17 1 0.00 -0.13 0.01 -0.16 0.00 0.16 0.00 0.01 0.00 18 6 0.00 0.06 0.00 0.05 0.00 0.00 0.00 0.00 0.00 19 1 0.00 0.04 -0.01 0.03 0.00 -0.17 0.00 -0.01 0.00 20 1 0.00 0.04 0.01 0.03 0.00 0.17 0.00 0.01 0.00 21 1 0.00 0.15 0.00 0.13 0.00 0.00 0.00 0.00 0.00 25 26 27 A A A Frequencies -- 125.5948 126.3553 135.8404 Red. masses -- 106.9022 106.0867 106.1537 Frc consts -- 0.9935 0.9979 1.1541 IR Inten -- 0.0375 2.6903 0.4722 Raman Activ -- 0.2598 8.7547 0.0136 Depolar (P) -- 0.2227 0.0217 0.7415 Depolar (U) -- 0.3643 0.0426 0.8516 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.01 0.00 0.00 0.10 0.02 0.00 0.00 2 47 0.00 0.00 -0.05 0.00 0.00 -0.42 0.00 0.00 0.00 3 47 -0.07 0.00 -0.11 -0.40 0.00 0.19 0.25 -0.02 0.31 4 47 0.07 0.00 -0.11 0.40 0.00 0.18 0.25 -0.02 -0.30 5 47 0.00 0.03 0.15 0.00 0.40 0.15 -0.24 0.02 -0.02 6 47 0.34 0.33 -0.01 0.00 -0.08 -0.08 -0.03 -0.31 -0.19 7 47 -0.34 0.33 -0.01 0.00 -0.08 -0.08 0.02 0.31 0.23 8 47 -0.34 -0.33 -0.01 0.00 0.08 -0.08 -0.03 -0.31 0.19 9 47 0.34 -0.33 -0.01 0.00 0.08 -0.08 0.02 0.31 -0.23 10 47 0.00 -0.03 0.15 0.00 -0.40 0.15 -0.24 0.02 0.02 11 7 0.00 0.00 0.00 0.00 0.00 -0.02 -0.03 0.00 0.00 12 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 -0.01 13 6 0.00 0.00 0.00 0.00 0.00 -0.03 -0.02 0.00 0.01 14 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 -0.02 15 1 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 -0.03 16 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.02 17 1 0.00 0.00 0.00 0.00 0.00 -0.03 -0.03 0.00 0.03 18 6 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.00 19 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 -0.03 20 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.01 0.00 0.03 21 1 0.00 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 28 29 30 A A A Frequencies -- 135.9500 139.4780 141.9001 Red. masses -- 106.6371 60.6506 94.2456 Frc consts -- 1.1612 0.6952 1.1181 IR Inten -- 0.4722 4.0223 0.4133 Raman Activ -- 0.0332 5.1318 50.9007 Depolar (P) -- 0.7490 0.3227 0.0059 Depolar (U) -- 0.8565 0.4879 0.0117 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 -0.01 0.00 0.00 0.00 0.44 0.00 0.00 0.21 2 47 0.00 0.00 0.00 0.00 0.00 -0.01 0.00 0.00 0.02 3 47 0.02 0.24 0.02 0.10 0.00 0.12 -0.16 0.00 -0.21 4 47 0.02 0.24 -0.02 -0.10 0.00 0.12 0.16 0.00 -0.21 5 47 -0.02 -0.25 0.31 0.00 -0.10 0.12 0.00 0.16 -0.21 6 47 0.31 -0.02 -0.23 -0.11 0.11 -0.19 -0.23 0.23 0.17 7 47 -0.31 0.03 -0.19 0.11 0.11 -0.20 0.23 0.23 0.17 8 47 0.31 -0.02 0.23 0.10 -0.11 -0.19 0.23 -0.23 0.17 9 47 -0.31 0.03 0.19 -0.10 -0.11 -0.19 -0.23 -0.23 0.17 10 47 -0.02 -0.25 -0.31 0.00 0.10 0.12 0.00 -0.16 -0.21 11 7 0.00 0.02 0.00 0.00 0.00 -0.17 0.00 0.00 -0.09 12 6 0.00 0.01 0.00 0.01 0.00 -0.20 0.01 0.00 -0.10 13 6 0.00 0.01 0.00 -0.01 0.00 -0.20 -0.01 0.00 -0.11 14 6 0.00 0.00 0.00 0.01 0.00 -0.21 0.00 0.00 -0.11 15 1 0.00 0.02 0.00 0.00 0.00 -0.22 0.00 0.00 -0.11 16 6 0.00 0.00 0.00 -0.01 0.00 -0.21 0.00 0.00 -0.11 17 1 0.00 0.02 0.00 0.00 0.00 -0.21 0.00 0.00 -0.11 18 6 0.00 -0.01 0.00 0.00 0.00 -0.22 0.00 0.00 -0.11 19 1 0.00 -0.01 0.00 0.00 0.00 -0.20 0.00 0.00 -0.10 20 1 0.00 -0.01 0.00 0.00 0.00 -0.20 0.00 0.00 -0.10 21 1 0.00 -0.03 0.00 0.00 0.00 -0.22 0.00 0.00 -0.11 31 32 33 A A A Frequencies -- 388.1515 432.5301 630.2720 Red. masses -- 2.5300 3.6536 7.1390 Frc consts -- 0.2246 0.4027 1.6709 IR Inten -- 0.0000 0.7160 32.6458 Raman Activ -- 0.0410 2.8541 9.2591 Depolar (P) -- 0.7490 0.7497 0.3799 Depolar (U) -- 0.8565 0.8570 0.5506 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.01 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.28 0.00 0.00 0.00 0.40 12 6 0.00 0.18 0.00 0.00 -0.11 0.00 0.21 0.00 0.03 13 6 0.00 -0.18 0.00 0.00 -0.11 0.00 -0.21 0.00 0.03 14 6 0.00 -0.19 0.00 0.00 -0.16 0.00 0.25 0.00 -0.03 15 1 0.00 0.51 0.00 0.00 -0.24 0.00 0.02 0.00 -0.26 16 6 0.00 0.19 0.00 0.00 -0.16 0.00 -0.25 0.00 -0.03 17 1 0.00 -0.51 0.00 0.00 -0.24 0.00 -0.02 0.00 -0.26 18 6 0.00 0.00 0.00 0.00 0.27 0.00 0.00 0.00 -0.40 19 1 0.00 -0.42 0.00 0.00 -0.34 0.00 0.08 0.00 0.28 20 1 0.00 0.42 0.00 0.00 -0.34 0.00 -0.08 0.00 0.28 21 1 0.00 0.00 0.00 0.00 0.65 0.00 0.00 0.00 -0.40 34 35 36 A A A Frequencies -- 667.1084 732.5761 779.6192 Red. masses -- 6.4322 1.5270 1.8751 Frc consts -- 1.6866 0.4828 0.6715 IR Inten -- 0.0029 56.4906 38.6749 Raman Activ -- 5.3582 5.2126 0.0673 Depolar (P) -- 0.7500 0.7500 0.7059 Depolar (U) -- 0.8571 0.8571 0.8276 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.14 0.00 0.00 0.00 0.09 0.00 0.00 -0.14 0.00 12 6 0.23 0.00 -0.23 0.00 -0.06 0.00 0.00 0.13 0.00 13 6 0.23 0.00 0.23 0.00 -0.06 0.00 0.00 0.13 0.00 14 6 -0.24 0.00 -0.24 0.00 0.12 0.00 0.00 -0.04 0.00 15 1 0.28 0.00 -0.15 0.00 -0.52 0.00 0.00 -0.08 0.00 16 6 -0.24 0.00 0.24 0.00 0.12 0.00 0.00 -0.04 0.00 17 1 0.28 0.00 0.15 0.00 -0.52 0.00 0.00 -0.08 0.00 18 6 -0.16 0.00 0.00 0.00 -0.04 0.00 0.00 0.14 0.00 19 1 -0.34 0.00 -0.06 0.00 -0.24 0.00 0.00 -0.64 0.00 20 1 -0.34 0.00 0.06 0.00 -0.24 0.00 0.00 -0.64 0.00 21 1 0.26 0.00 0.00 0.00 -0.54 0.00 0.00 -0.32 0.00 37 38 39 A A A Frequencies -- 917.2730 974.4896 1002.6989 Red. masses -- 1.2482 1.3462 6.9570 Frc consts -- 0.6188 0.7532 4.1211 IR Inten -- 0.0000 0.1141 57.2172 Raman Activ -- 0.3593 5.3088 103.3642 Depolar (P) -- 0.7499 0.7499 0.1296 Depolar (U) -- 0.8571 0.8571 0.2294 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 -0.03 0.00 0.00 0.00 0.43 12 6 0.00 -0.07 0.00 0.00 0.10 0.00 -0.15 0.00 0.03 13 6 0.00 0.07 0.00 0.00 0.10 0.00 0.15 0.00 0.03 14 6 0.00 -0.08 0.00 0.00 -0.03 0.00 -0.31 0.00 -0.20 15 1 0.00 0.43 0.00 0.00 -0.57 0.00 -0.18 0.00 0.03 16 6 0.00 0.08 0.00 0.00 -0.03 0.00 0.31 0.00 -0.20 17 1 0.00 -0.43 0.00 0.00 -0.57 0.00 0.17 0.00 0.03 18 6 0.00 0.00 0.00 0.00 -0.08 0.00 0.00 0.00 -0.06 19 1 0.00 0.55 0.00 0.00 0.15 0.00 -0.24 0.00 -0.39 20 1 0.00 -0.55 0.00 0.00 0.15 0.00 0.24 0.00 -0.39 21 1 0.00 0.00 0.00 0.00 0.52 0.00 0.00 0.00 -0.09 40 41 42 A A A Frequencies -- 1019.7965 1045.3299 1051.9562 Red. masses -- 1.4732 4.2191 1.3537 Frc consts -- 0.9027 2.7163 0.8826 IR Inten -- 0.0000 21.8559 0.2806 Raman Activ -- 2.0210 55.7644 0.6017 Depolar (P) -- 0.7499 0.2211 0.7488 Depolar (U) -- 0.8571 0.3621 0.8564 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 -0.16 0.00 0.00 0.00 12 6 0.00 -0.11 0.00 -0.17 0.00 0.18 0.00 -0.03 0.00 13 6 0.00 0.11 0.00 0.17 0.00 0.18 0.00 -0.03 0.00 14 6 0.00 0.10 0.00 -0.02 0.00 0.05 0.00 0.09 0.00 15 1 0.00 0.54 0.00 -0.02 0.00 0.44 0.00 0.18 0.00 16 6 0.00 -0.10 0.00 0.02 0.00 0.05 0.00 0.09 0.00 17 1 0.00 -0.53 0.00 0.02 0.00 0.44 0.00 0.18 0.00 18 6 0.00 0.00 0.00 0.00 0.00 -0.36 0.00 -0.12 0.00 19 1 0.00 -0.44 0.00 -0.15 0.00 0.25 0.00 -0.47 0.00 20 1 0.00 0.44 0.00 0.15 0.00 0.25 0.00 -0.47 0.00 21 1 0.00 0.00 0.00 0.00 0.00 -0.39 0.00 0.68 0.00 43 44 45 A A A Frequencies -- 1083.5996 1088.5610 1198.0241 Red. masses -- 1.8288 2.0223 1.0893 Frc consts -- 1.2652 1.4119 0.9211 IR Inten -- 3.2600 36.9842 1.6431 Raman Activ -- 1.9901 0.4492 3.9153 Depolar (P) -- 0.7500 0.3517 0.7500 Depolar (U) -- 0.8571 0.5204 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 -0.10 0.00 0.00 0.00 0.00 -0.03 0.02 0.00 0.00 12 6 0.07 0.00 -0.11 0.15 0.00 -0.03 0.01 0.00 0.00 13 6 0.07 0.00 0.11 -0.15 0.00 -0.03 0.01 0.00 0.00 14 6 0.07 0.00 0.07 -0.15 0.00 0.01 0.02 0.00 -0.03 15 1 -0.11 0.00 -0.40 0.24 0.00 0.10 0.06 0.00 0.08 16 6 0.07 0.00 -0.07 0.15 0.00 0.01 0.02 0.00 0.03 17 1 -0.11 0.00 0.40 -0.24 0.00 0.10 0.06 0.00 -0.08 18 6 -0.10 0.00 0.00 0.00 0.00 -0.03 -0.06 0.00 0.00 19 1 -0.06 0.00 0.35 -0.40 0.00 0.47 0.24 0.00 -0.44 20 1 -0.06 0.00 -0.35 0.40 0.00 0.47 0.24 0.00 0.44 21 1 -0.57 0.00 0.00 0.00 0.00 -0.04 -0.68 0.00 0.00 46 47 48 A A A Frequencies -- 1246.1109 1309.9391 1392.7508 Red. masses -- 1.2471 9.1343 1.2014 Frc consts -- 1.1410 9.2348 1.3730 IR Inten -- 59.9323 0.0012 2.7816 Raman Activ -- 22.4884 0.2687 2.9776 Depolar (P) -- 0.7348 0.7500 0.7499 Depolar (U) -- 0.8471 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 -0.01 0.43 0.00 0.00 0.06 0.00 0.00 12 6 0.08 0.00 0.05 -0.23 0.00 -0.31 0.02 0.00 0.05 13 6 -0.08 0.00 0.05 -0.23 0.00 0.31 0.02 0.00 -0.05 14 6 0.00 0.00 -0.04 -0.13 0.00 0.24 -0.02 0.00 0.03 15 1 0.34 0.00 0.44 -0.10 0.00 -0.14 -0.33 0.00 -0.48 16 6 0.00 0.00 -0.04 -0.13 0.00 -0.24 -0.02 0.00 -0.03 17 1 -0.34 0.00 0.44 -0.10 0.00 0.14 -0.33 0.00 0.48 18 6 0.00 0.00 0.00 0.27 0.00 0.00 -0.07 0.00 0.00 19 1 0.18 0.00 -0.39 0.06 0.00 -0.13 0.14 0.00 -0.27 20 1 -0.18 0.00 -0.39 0.06 0.00 0.13 0.14 0.00 0.27 21 1 0.00 0.00 0.00 -0.44 0.00 0.00 0.34 0.00 0.00 49 50 51 A A A Frequencies -- 1472.7879 1502.2453 1613.5199 Red. masses -- 2.0262 1.8017 5.5427 Frc consts -- 2.5894 2.3956 8.5020 IR Inten -- 31.3994 3.3762 0.5416 Raman Activ -- 0.0010 17.0614 8.8322 Depolar (P) -- 0.7034 0.4555 0.7500 Depolar (U) -- 0.8259 0.6259 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.13 0.00 0.00 0.00 0.00 -0.07 0.21 0.00 0.00 12 6 -0.06 0.00 0.09 0.10 0.00 0.09 -0.17 0.00 -0.09 13 6 -0.06 0.00 -0.09 -0.10 0.00 0.09 -0.17 0.00 0.09 14 6 0.01 0.00 -0.15 -0.09 0.00 0.07 0.22 0.00 -0.08 15 1 -0.29 0.00 -0.23 -0.26 0.00 -0.47 0.06 0.00 0.27 16 6 0.01 0.00 0.15 0.09 0.00 0.07 0.22 0.00 0.08 17 1 -0.29 0.00 0.23 0.26 0.00 -0.47 0.06 0.00 -0.27 18 6 0.07 0.00 0.00 0.00 0.00 -0.08 -0.42 0.00 0.00 19 1 -0.25 0.00 0.31 0.14 0.00 -0.39 0.10 0.00 0.22 20 1 -0.25 0.00 -0.31 -0.14 0.00 -0.39 0.10 0.00 -0.22 21 1 -0.56 0.00 0.00 0.00 0.00 -0.10 0.57 0.00 0.00 52 53 54 A A A Frequencies -- 1624.6463 3208.7329 3211.3634 Red. masses -- 5.0960 1.0879 1.0887 Frc consts -- 7.9249 6.5994 6.6154 IR Inten -- 34.5594 3.6539 6.2819 Raman Activ -- 105.1321 53.7896 26.7757 Depolar (P) -- 0.4882 0.5386 0.7500 Depolar (U) -- 0.6561 0.7001 0.8571 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 -0.10 0.00 0.00 0.00 0.00 0.00 0.00 12 6 0.06 0.00 0.26 0.03 0.00 -0.02 -0.05 0.00 0.03 13 6 -0.06 0.00 0.26 -0.03 0.00 -0.02 -0.05 0.00 -0.03 14 6 0.08 0.00 -0.30 -0.03 0.00 -0.02 0.02 0.00 0.01 15 1 -0.28 0.00 -0.23 -0.32 0.00 0.21 0.53 0.00 -0.35 16 6 -0.08 0.00 -0.30 0.03 0.00 -0.02 0.02 0.00 -0.01 17 1 0.28 0.00 -0.23 0.32 0.00 0.21 0.53 0.00 0.35 18 6 0.00 0.00 0.16 0.00 0.00 0.05 0.00 0.00 0.00 19 1 -0.26 0.00 0.31 0.38 0.00 0.20 -0.27 0.00 -0.14 20 1 0.26 0.00 0.31 -0.38 0.00 0.20 -0.27 0.00 0.14 21 1 0.00 0.00 0.19 0.00 0.00 -0.58 0.00 0.00 0.00 55 56 57 A A A Frequencies -- 3219.8067 3235.6091 3246.5721 Red. masses -- 1.0945 1.0968 1.1026 Frc consts -- 6.6851 6.7650 6.8472 IR Inten -- 0.0022 25.0333 40.3550 Raman Activ -- 27.3642 121.6999 741.0392 Depolar (P) -- 0.3717 0.7500 0.1678 Depolar (U) -- 0.5420 0.8571 0.2873 Atom AN X Y Z X Y Z X Y Z 1 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 6 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 7 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 8 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 9 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 10 47 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 11 7 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 12 6 -0.04 0.00 0.03 0.02 0.00 -0.02 -0.02 0.00 0.02 13 6 0.04 0.00 0.03 0.02 0.00 0.02 0.02 0.00 0.02 14 6 0.00 0.00 -0.01 0.05 0.00 0.03 -0.05 0.00 -0.02 15 1 0.45 0.00 -0.29 -0.25 0.00 0.17 0.21 0.00 -0.14 16 6 0.00 0.00 -0.01 0.05 0.00 -0.03 0.05 0.00 -0.02 17 1 -0.45 0.00 -0.29 -0.25 0.00 -0.17 -0.21 0.00 -0.14 18 6 0.00 0.00 0.06 -0.01 0.00 0.00 0.00 0.00 -0.05 19 1 0.04 0.00 0.03 -0.56 0.00 -0.30 0.49 0.00 0.26 20 1 -0.04 0.00 0.03 -0.56 0.00 0.30 -0.49 0.00 0.26 21 1 0.00 0.00 -0.65 0.01 0.00 0.00 0.00 0.00 0.49 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 47 and mass 106.90509 Atom 2 has atomic number 47 and mass 106.90509 Atom 3 has atomic number 47 and mass 106.90509 Atom 4 has atomic number 47 and mass 106.90509 Atom 5 has atomic number 47 and mass 106.90509 Atom 6 has atomic number 47 and mass 106.90509 Atom 7 has atomic number 47 and mass 106.90509 Atom 8 has atomic number 47 and mass 106.90509 Atom 9 has atomic number 47 and mass 106.90509 Atom 10 has atomic number 47 and mass 106.90509 Atom 11 has atomic number 7 and mass 14.00307 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 6 and mass 12.00000 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 6 and mass 12.00000 Atom 17 has atomic number 1 and mass 1.00783 Atom 18 has atomic number 6 and mass 12.00000 Atom 19 has atomic number 1 and mass 1.00783 Atom 20 has atomic number 1 and mass 1.00783 Atom 21 has atomic number 1 and mass 1.00783 Molecular mass: 1148.09310 amu. Principal axes and moments of inertia in atomic units: 1 2 3 EIGENVALUES -- ****************************** X 0.00016 1.00000 -0.00083 Y 0.00022 0.00083 1.00000 Z 1.00000 -0.00016 -0.00022 This molecule is an asymmetric top. Rotational symmetry number 1. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.00698 0.00253 0.00251 Rotational constants (GHZ): 0.14553 0.05267 0.05222 4 imaginary frequencies ignored. Zero-point vibrational energy 248257.1 (Joules/Mol) 59.33487 (Kcal/Mol) Warning -- explicit consideration of 28 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 8.25 18.12 18.90 73.95 75.16 (Kelvin) 81.19 87.47 94.84 94.94 98.45 102.10 103.92 113.47 128.34 137.87 137.91 153.76 162.46 162.66 166.51 180.70 181.80 195.44 195.60 200.68 204.16 558.46 622.31 906.82 959.82 1054.01 1121.70 1319.75 1402.07 1442.66 1467.26 1503.99 1513.53 1559.06 1566.19 1723.69 1792.87 1884.71 2003.86 2119.01 2161.39 2321.49 2337.50 4616.65 4620.43 4632.58 4655.31 4671.09 Zero-point correction= 0.094556 (Hartree/Particle) Thermal correction to Energy= 0.118716 Thermal correction to Enthalpy= 0.119660 Thermal correction to Gibbs Free Energy= 0.025868 Sum of electronic and zero-point Energies= -1706.201091 Sum of electronic and thermal Energies= -1706.176931 Sum of electronic and thermal Enthalpies= -1706.175987 Sum of electronic and thermal Free Energies= -1706.269779 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 74.495 66.716 197.402 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 46.993 Rotational 0.889 2.981 37.927 Vibrational 72.718 60.755 112.481 Vibration 1 0.593 1.987 9.116 Vibration 2 0.593 1.987 7.553 Vibration 3 0.593 1.987 7.469 Vibration 4 0.596 1.977 4.763 Vibration 5 0.596 1.977 4.731 Vibration 6 0.596 1.975 4.578 Vibration 7 0.597 1.973 4.431 Vibration 8 0.597 1.971 4.272 Vibration 9 0.597 1.970 4.270 Vibration 10 0.598 1.969 4.198 Vibration 11 0.598 1.968 4.126 Vibration 12 0.598 1.967 4.092 Vibration 13 0.600 1.963 3.919 Vibration 14 0.602 1.957 3.678 Vibration 15 0.603 1.952 3.538 Vibration 16 0.603 1.952 3.537 Vibration 17 0.606 1.944 3.325 Vibration 18 0.607 1.939 3.218 Vibration 19 0.607 1.939 3.216 Vibration 20 0.608 1.936 3.170 Vibration 21 0.611 1.927 3.012 Vibration 22 0.611 1.927 3.001 Vibration 23 0.614 1.918 2.862 Vibration 24 0.614 1.917 2.860 Vibration 25 0.615 1.914 2.811 Vibration 26 0.615 1.911 2.778 Vibration 27 0.756 1.495 1.007 Vibration 28 0.793 1.399 0.850 Q Log10(Q) Ln(Q) Total Bot 0.126368D-11 -11.898363 -27.396993 Total V=0 0.392958D+32 31.594346 72.748671 Vib (Bot) 0.190517D-28 -28.720067 -66.130399 Vib (Bot) 1 0.361277D+02 1.557840 3.587059 Vib (Bot) 2 0.164556D+02 1.216314 2.800665 Vib (Bot) 3 0.157710D+02 1.197859 2.758172 Vib (Bot) 4 0.402143D+01 0.604380 1.391637 Vib (Bot) 5 0.395625D+01 0.597283 1.375296 Vib (Bot) 6 0.366115D+01 0.563618 1.297778 Vib (Bot) 7 0.339647D+01 0.531027 1.222736 Vib (Bot) 8 0.313061D+01 0.495630 1.141229 Vib (Bot) 9 0.312714D+01 0.495147 1.140118 Vib (Bot) 10 0.301473D+01 0.479248 1.103510 Vib (Bot) 11 0.290596D+01 0.463290 1.066765 Vib (Bot) 12 0.285459D+01 0.455544 1.048929 Vib (Bot) 13 0.261174D+01 0.416931 0.960018 Vib (Bot) 14 0.230531D+01 0.362729 0.835215 Vib (Bot) 15 0.214340D+01 0.331104 0.762396 Vib (Bot) 16 0.214280D+01 0.330982 0.762114 Vib (Bot) 17 0.191770D+01 0.282781 0.651128 Vib (Bot) 18 0.181273D+01 0.258332 0.594831 Vib (Bot) 19 0.181043D+01 0.257782 0.593564 Vib (Bot) 20 0.176752D+01 0.247364 0.569577 Vib (Bot) 21 0.162496D+01 0.210843 0.485485 Vib (Bot) 22 0.161488D+01 0.208141 0.479263 Vib (Bot) 23 0.149853D+01 0.175665 0.404483 Vib (Bot) 24 0.149728D+01 0.175302 0.403648 Vib (Bot) 25 0.145804D+01 0.163769 0.377092 Vib (Bot) 26 0.143221D+01 0.156007 0.359219 Vib (Bot) 27 0.463139D+00 -0.334288 -0.769727 Vib (Bot) 28 0.402040D+00 -0.395731 -0.911204 Vib (V=0) 0.592437D+15 14.772642 34.015265 Vib (V=0) 1 0.366311D+02 1.563850 3.600898 Vib (V=0) 2 0.169632D+02 1.229507 2.831046 Vib (V=0) 3 0.162789D+02 1.211625 2.789870 Vib (V=0) 4 0.455239D+01 0.658240 1.515653 Vib (V=0) 5 0.448772D+01 0.652025 1.501344 Vib (V=0) 6 0.419514D+01 0.622746 1.433926 Vib (V=0) 7 0.393307D+01 0.594732 1.369421 Vib (V=0) 8 0.367029D+01 0.564701 1.300271 Vib (V=0) 9 0.366686D+01 0.564294 1.299335 Vib (V=0) 10 0.355591D+01 0.550951 1.268611 Vib (V=0) 11 0.344867D+01 0.537651 1.237988 Vib (V=0) 12 0.339805D+01 0.531230 1.223202 Vib (V=0) 13 0.315917D+01 0.499573 1.150310 Vib (V=0) 14 0.285891D+01 0.456200 1.050440 Vib (V=0) 15 0.270095D+01 0.431517 0.993604 Vib (V=0) 16 0.270036D+01 0.431422 0.993387 Vib (V=0) 17 0.248181D+01 0.394769 0.908990 Vib (V=0) 18 0.238042D+01 0.376653 0.867276 Vib (V=0) 19 0.237820D+01 0.376249 0.866346 Vib (V=0) 20 0.233688D+01 0.368636 0.848816 Vib (V=0) 21 0.220015D+01 0.342452 0.788525 Vib (V=0) 22 0.219052D+01 0.340547 0.784138 Vib (V=0) 23 0.207974D+01 0.318009 0.732244 Vib (V=0) 24 0.207856D+01 0.317762 0.731673 Vib (V=0) 25 0.204139D+01 0.309925 0.713630 Vib (V=0) 26 0.201698D+01 0.304702 0.701601 Vib (V=0) 27 0.118154D+01 0.072449 0.166820 Vib (V=0) 28 0.114159D+01 0.057510 0.132421 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.152905D+10 9.184421 21.147910 Rotational 0.433794D+08 7.637283 17.585495 Ag10pyr IR Spectrum 33333 11 11 1 1 1 1 111111 22222 66 54 3 3 2 1 0000009 9 7 7 664311111111 43210 21 07 9 1 4 9 8854207 1 8 3 63384332211099877766655511 76019 54 23 3 0 6 8 9425034 7 0 3 703829666637669921861621336 XX XX XX XX X X X XXXX XX X X XX XXXX XXXXX XX XXXX XX X X X X X X X X X X X X XX X X X X X X X X X X XX X X X X X X X X X XX X X X X X X X X X XX X X X X X X X X X XX X X X X X X X X X XX X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X X Ag10pyr Raman Spectrum 33333 11 11 1 1 1 1 111111 22222 66 54 3 3 2 1 0000009 9 7 76643111111111 43210 21 07 9 1 4 9 8854207 1 8 3633843322111098777666655511 76019 54 23 3 0 6 8 9425034 7 0 37038296666337699218661621336 XXXXX XX X X X X X XXXXXXX X X XXXX XX XXXXXXXXXXXXXXX XXX X XX X X X XX X X X X X X X X X X X X X X X X X X X ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 47 -0.000022287 -0.000015000 0.000083767 2 47 0.000011326 0.000009669 -0.000017592 3 47 -0.000039237 -0.000002433 0.000028872 4 47 0.000030277 -0.000001526 0.000020586 5 47 -0.000003490 -0.000068765 0.000024150 6 47 0.000043973 -0.000025953 -0.000036220 7 47 -0.000033183 -0.000021878 -0.000041960 8 47 -0.000036406 0.000027288 -0.000037423 9 47 0.000044480 0.000032248 -0.000034782 10 47 -0.000002997 0.000061626 0.000032783 11 7 0.000010074 0.000002899 0.000022417 12 6 -0.000073591 0.000003127 -0.000058535 13 6 0.000071076 0.000001683 -0.000059578 14 6 0.000040730 -0.000004983 0.000021787 15 1 0.000011392 -0.000000755 0.000022983 16 6 -0.000039531 -0.000003536 0.000022957 17 1 -0.000011239 0.000000428 0.000022705 18 6 -0.000001453 0.000007227 -0.000010532 19 1 -0.000011661 0.000000346 -0.000004611 20 1 0.000011169 0.000000697 -0.000005451 21 1 0.000000577 -0.000002412 0.000003676 ------------------------------------------------------------------- Cartesian Forces: Max 0.000083767 RMS 0.000031189 Leave Link 716 at Sun Jul 20 21:53:04 2008, MaxMem= 1009254400 cpu: 1.1 (Enter /share/apps//g03/l103.exe) GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000042616 RMS 0.000009857 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.00179 -0.00169 -0.00004 0.00006 0.00041 Eigenvalues --- 0.00119 0.00121 0.00225 0.00408 0.00608 Eigenvalues --- 0.00617 0.00624 0.00721 0.00934 0.00937 Eigenvalues --- 0.00984 0.00995 0.01153 0.01247 0.01257 Eigenvalues --- 0.01260 0.01504 0.01769 0.01780 0.01796 Eigenvalues --- 0.01847 0.01980 0.01997 0.02000 0.02185 Eigenvalues --- 0.02236 0.02520 0.02563 0.02585 0.02729 Eigenvalues --- 0.02838 0.03169 0.03171 0.10934 0.11485 Eigenvalues --- 0.12335 0.12976 0.13317 0.18724 0.20545 Eigenvalues --- 0.21277 0.28974 0.36259 0.36359 0.36649 Eigenvalues --- 0.36799 0.36856 0.41136 0.41382 0.47797 Eigenvalues --- 0.49613 0.521151000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.00000 Eigenvalue 1 out of range, new value = 0.001790 Eigenvector: 1 R1 0.21854 R2 -0.20955 R3 -0.22119 R4 0.21432 R5 -0.00064 R6 -0.37052 R7 0.37768 R8 -0.00816 R9 0.00463 R10 0.02160 R11 -0.00036 R12 0.00082 R13 0.02059 R14 -0.02056 R15 -0.00040 R16 0.00030 R17 -0.02096 R18 -0.03039 R19 0.03054 R20 0.00054 R21 0.00385 R22 -0.00386 R23 0.00033 R24 0.03038 R25 -0.03010 R26 -0.00012 R27 0.00014 R28 -0.00003 R29 0.00015 R30 0.00002 R31 -0.00016 R32 -0.00004 R33 -0.00003 R34 0.00004 R35 0.00002 R36 0.00000 A1 -0.00068 A2 -0.08058 A3 0.00044 A4 0.07792 A5 0.08090 A6 -0.07839 A7 0.00044 A8 -0.00098 A9 0.04794 A10 0.05022 A11 -0.01015 A12 -0.00964 A13 -0.01116 A14 -0.05146 A15 -0.04978 A16 0.00900 A17 0.00606 A18 0.00975 A19 -0.05565 A20 0.05913 A21 0.00166 A22 0.00595 A23 -0.00493 A24 0.00178 A25 -0.05833 A26 0.01790 A27 0.00100 A28 0.00057 A29 -0.00353 A30 0.05799 A31 -0.01666 A32 -0.00171 A33 -0.00061 A34 -0.00008 A35 0.05918 A36 -0.01561 A37 0.00206 A38 -0.00116 A39 0.00275 A40 -0.05962 A41 0.01682 A42 -0.00202 A43 -0.00059 A44 0.05711 A45 -0.05707 A46 0.00192 A47 0.00536 A48 -0.00375 A49 -0.04167 A50 0.04166 A51 0.00001 A52 -0.00039 A53 -0.00090 A54 0.00130 A55 0.00037 A56 0.00091 A57 -0.00128 A58 0.00042 A59 -0.00032 A60 -0.00010 A61 -0.00042 A62 0.00032 A63 0.00010 A64 0.00000 A65 0.00012 A66 -0.00012 D1 0.07145 D2 0.05805 D3 -0.09536 D4 -0.10875 D5 0.07507 D6 0.06218 D7 -0.09793 D8 -0.11082 D9 -0.07336 D10 -0.05887 D11 0.09387 D12 0.10836 D13 -0.07422 D14 -0.06029 D15 0.09838 D16 0.11231 D17 0.12517 D18 0.12439 D19 0.12991 D20 0.12912 D21 -0.12481 D22 -0.12560 D23 -0.12877 D24 -0.12955 D25 -0.02123 D26 0.01740 D27 -0.01700 D28 0.02276 D29 0.13842 D30 0.13709 D31 -0.13875 D32 -0.13869 D33 0.01058 D34 0.00889 D35 0.00057 D36 -0.00113 D37 -0.02253 D38 0.05011 D39 -0.06292 D40 0.00972 D41 0.02686 D42 -0.04871 D43 0.06450 D44 -0.01107 D45 -0.00057 D46 0.00078 D47 -0.01051 D48 -0.00916 D49 0.00874 D50 0.00670 D51 -0.00056 D52 -0.00260 D53 -0.02714 D54 0.04719 D55 -0.06677 D56 0.00756 D57 0.02278 D58 -0.05252 D59 0.06621 D60 -0.00909 D61 0.00056 D62 0.00286 D63 -0.00873 D64 -0.00643 D65 -0.12218 D66 -0.09672 D67 -0.02604 D68 -0.00058 D69 -0.12323 D70 -0.09435 D71 -0.03118 D72 -0.00230 D73 -0.00431 D74 -0.00193 D75 -0.00210 D76 0.00028 D77 -0.01061 D78 -0.00077 D79 -0.00028 D80 0.00956 D81 -0.01063 D82 -0.00097 D83 -0.00028 D84 0.00938 D85 0.00605 D86 0.00295 D87 0.00338 D88 0.00028 D89 0.12217 D90 0.02822 D91 0.09802 D92 0.00407 D93 0.12324 D94 0.02797 D95 0.09696 D96 0.00169 D97 -0.00077 D98 -0.00073 D99 0.00001 D100 0.00006 D101 0.00074 D102 0.00069 D103 -0.00002 D104 -0.00007 D105 0.00001 D106 0.00000 D107 -0.00004 D108 -0.00005 D109 0.00000 D110 0.00001 D111 0.00005 D112 0.00006 D113 -0.00003 D114 -0.00001 D115 -0.00002 D116 0.00000 D117 0.00002 D118 0.00001 D119 0.00001 D120 0.00000 Eigenvalue 2 out of range, new value = 0.001689 Eigenvector: 1 R1 -0.21287 R2 -0.21481 R3 0.20860 R4 0.22085 R5 -0.00059 R6 -0.00796 R7 0.00536 R8 0.37401 R9 -0.36850 R10 -0.01875 R11 0.02715 R12 -0.02694 R13 0.01968 R14 -0.01985 R15 0.02738 R16 -0.02729 R17 0.01944 R18 -0.00015 R19 0.00125 R20 -0.00186 R21 0.00032 R22 0.00031 R23 0.00187 R24 -0.00001 R25 -0.00083 R26 0.00000 R27 0.00000 R28 -0.00001 R29 0.00000 R30 0.00000 R31 -0.00001 R32 0.00000 R33 0.00000 R34 0.00000 R35 0.00000 R36 0.00000 A1 -0.00088 A2 0.07934 A3 0.00066 A4 0.08172 A5 -0.07884 A6 -0.08235 A7 -0.00076 A8 0.00032 A9 0.05833 A10 -0.05520 A11 -0.00365 A12 0.00123 A13 0.00427 A14 0.05695 A15 -0.05740 A16 -0.00449 A17 0.00148 A18 0.00586 A19 -0.05216 A20 -0.04973 A21 0.00591 A22 0.00942 A23 0.00799 A24 0.05999 A25 -0.00186 A26 -0.00031 A27 -0.01419 A28 0.00217 A29 0.05818 A30 -0.00168 A31 -0.00237 A32 -0.01570 A33 -0.00146 A34 -0.05855 A35 0.00392 A36 0.00084 A37 0.00146 A38 0.01658 A39 -0.06019 A40 0.00031 A41 -0.00002 A42 -0.00217 A43 0.01517 A44 0.05059 A45 0.04899 A46 -0.00861 A47 -0.01018 A48 -0.00917 A49 -0.00099 A50 0.00096 A51 0.00001 A52 -0.00002 A53 -0.00002 A54 0.00003 A55 0.00000 A56 0.00002 A57 -0.00003 A58 0.00001 A59 -0.00001 A60 0.00000 A61 -0.00001 A62 0.00000 A63 0.00000 A64 0.00000 A65 0.00000 A66 0.00000 D1 0.06166 D2 0.07683 D3 -0.11329 D4 -0.09812 D5 -0.06000 D6 -0.07413 D7 0.10887 D8 0.09474 D9 -0.06137 D10 -0.07503 D11 0.11322 D12 0.09956 D13 0.05823 D14 0.07382 D15 -0.11033 D16 -0.09474 D17 0.11345 D18 0.14850 D19 -0.14394 D20 -0.10889 D21 -0.14814 D22 -0.11309 D23 0.10862 D24 0.14367 D25 0.13747 D26 0.13863 D27 -0.13681 D28 -0.13663 D29 -0.01795 D30 0.02145 D31 0.01620 D32 -0.02237 D33 -0.00191 D34 0.00638 D35 -0.00043 D36 0.00786 D37 -0.12271 D38 -0.09617 D39 -0.03027 D40 -0.00373 D41 -0.12203 D42 -0.09841 D43 -0.02608 D44 -0.00247 D45 0.00042 D46 0.00933 D47 -0.00091 D48 0.00800 D49 0.00232 D50 -0.00614 D51 0.00043 D52 -0.00802 D53 0.12200 D54 0.09519 D55 0.02883 D56 0.00202 D57 0.12272 D58 0.09397 D59 0.02894 D60 0.00019 D61 -0.00042 D62 -0.00930 D63 0.00063 D64 -0.00825 D65 -0.02824 D66 0.04841 D67 -0.06817 D68 0.00847 D69 0.02402 D70 -0.04905 D71 0.06656 D72 -0.00652 D73 0.00114 D74 -0.00826 D75 0.00979 D76 0.00040 D77 -0.00315 D78 -0.00562 D79 -0.00040 D80 -0.00287 D81 0.00116 D82 0.00321 D83 -0.00040 D84 0.00165 D85 0.00127 D86 0.00992 D87 -0.00825 D88 0.00040 D89 0.02801 D90 0.06534 D91 -0.04537 D92 -0.00804 D93 -0.02379 D94 -0.06515 D95 0.05144 D96 0.01009 D97 0.03415 D98 0.03209 D99 -0.00019 D100 -0.00224 D101 -0.03417 D102 -0.03211 D103 0.00018 D104 0.00223 D105 -0.00027 D106 -0.00001 D107 0.00188 D108 0.00214 D109 0.00028 D110 0.00002 D111 -0.00187 D112 -0.00213 D113 0.00073 D114 0.00015 D115 0.00046 D116 -0.00012 D117 -0.00073 D118 -0.00015 D119 -0.00046 D120 0.00012 Eigenvalue 3 out of range, new value = 0.000036 Eigenvector: 1 R1 0.27011 R2 -0.27063 R3 0.27084 R4 -0.26874 R5 -0.00011 R6 -0.00214 R7 0.00208 R8 0.00314 R9 -0.00320 R10 0.01341 R11 0.00454 R12 -0.00458 R13 -0.01319 R14 -0.01365 R15 -0.00417 R16 0.00418 R17 0.01351 R18 0.00409 R19 -0.00410 R20 0.00024 R21 -0.00015 R22 0.00012 R23 -0.00016 R24 0.00438 R25 -0.00441 R26 0.00000 R27 0.00000 R28 0.00000 R29 0.00000 R30 0.00000 R31 0.00000 R32 0.00000 R33 0.00000 R34 0.00000 R35 0.00000 R36 0.00000 A1 0.06778 A2 -0.03368 A3 -0.06811 A4 0.03739 A5 -0.03411 A6 0.03072 A7 0.00002 A8 0.00001 A9 0.01972 A10 -0.01912 A11 -0.06153 A12 -0.00004 A13 0.06136 A14 -0.01883 A15 0.01814 A16 0.06137 A17 0.00003 A18 -0.06127 A19 0.01813 A20 -0.01914 A21 0.00006 A22 -0.06123 A23 0.06141 A24 -0.08649 A25 -0.08674 A26 -0.06091 A27 -0.06116 A28 -0.17239 A29 0.08695 A30 0.08683 A31 0.06083 A32 0.06085 A33 0.17230 A34 -0.08682 A35 -0.08659 A36 -0.06106 A37 -0.17236 A38 -0.06091 A39 0.08667 A40 0.08678 A41 0.06110 A42 0.17243 A43 0.06119 A44 0.01971 A45 -0.01880 A46 -0.00005 A47 0.06130 A48 -0.06151 A49 0.00007 A50 -0.00008 A51 0.00001 A52 0.00000 A53 0.00001 A54 0.00000 A55 0.00000 A56 -0.00001 A57 0.00001 A58 0.00000 A59 0.00000 A60 0.00000 A61 0.00000 A62 0.00000 A63 0.00000 A64 0.00000 A65 0.00000 A66 0.00000 D1 0.03394 D2 -0.03354 D3 0.02876 D4 -0.03873 D5 0.03371 D6 -0.03405 D7 0.03412 D8 -0.03364 D9 0.03348 D10 -0.03406 D11 0.03866 D12 -0.02888 D13 0.03392 D14 -0.03377 D15 0.03351 D16 -0.03418 D17 -0.03456 D18 -0.03468 D19 -0.03870 D20 -0.03882 D21 -0.04222 D22 -0.04234 D23 -0.03810 D24 -0.03822 D25 -0.06534 D26 -0.06518 D27 -0.06758 D28 -0.06737 D29 0.06689 D30 0.06717 D31 0.06571 D32 0.06544 D33 -0.00793 D34 0.00030 D35 -0.00001 D36 0.00822 D37 0.00075 D38 0.13471 D39 -0.03220 D40 0.10176 D41 0.00026 D42 0.13424 D43 -0.03221 D44 0.10176 D45 0.00000 D46 0.00828 D47 -0.00802 D48 0.00025 D49 -0.00790 D50 0.00022 D51 0.00000 D52 0.00813 D53 0.00226 D54 0.13625 D55 -0.03220 D56 0.10179 D57 0.00201 D58 0.13568 D59 -0.03193 D60 0.10173 D61 -0.00001 D62 0.00813 D63 -0.00799 D64 0.00016 D65 -0.00152 D66 -0.13535 D67 0.03184 D68 -0.10198 D69 -0.00174 D70 -0.13614 D71 0.03237 D72 -0.10203 D73 -0.12857 D74 -0.09269 D75 -0.09252 D76 -0.05664 D77 0.09277 D78 0.12908 D79 0.05663 D80 0.09294 D81 0.09276 D82 0.12902 D83 0.05663 D84 0.09289 D85 -0.12861 D86 -0.09250 D87 -0.09274 D88 -0.05664 D89 -0.00088 D90 0.03224 D91 -0.13514 D92 -0.10201 D93 -0.00036 D94 0.03204 D95 -0.13441 D96 -0.10201 D97 -0.00027 D98 -0.00063 D99 -0.00015 D100 -0.00051 D101 -0.00002 D102 -0.00038 D103 -0.00014 D104 -0.00050 D105 0.00029 D106 0.00015 D107 0.00066 D108 0.00052 D109 0.00029 D110 0.00013 D111 0.00067 D112 0.00051 D113 -0.00013 D114 -0.00013 D115 0.00001 D116 0.00001 D117 -0.00014 D118 -0.00014 D119 0.00002 D120 0.00002 Quadratic step=1.041D+00 exceeds max=3.000D-01 adjusted using Lamda=-1.456D-04. Angle between NR and scaled steps= 1.68 degrees. Angle between quadratic step and forces= 64.10 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.01310549 RMS(Int)= 0.00034510 Iteration 2 RMS(Cart)= 0.00015611 RMS(Int)= 0.00021352 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00021352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 5.64543 -0.00001 0.00000 0.00088 0.00086 5.64630 R2 5.64052 -0.00002 0.00000 -0.00569 -0.00572 5.63481 R3 5.64472 -0.00001 0.00000 -0.00162 -0.00166 5.64306 R4 5.64722 -0.00001 0.00000 -0.00005 -0.00007 5.64715 R5 4.69183 0.00002 0.00000 0.00078 0.00078 4.69261 R6 5.65093 -0.00002 0.00000 -0.08509 -0.08545 5.56548 R7 5.65754 -0.00001 0.00000 -0.07939 -0.07974 5.57781 R8 5.66471 0.00002 0.00000 0.08477 0.08434 5.74905 R9 5.65971 0.00001 0.00000 0.08089 0.08048 5.74019 R10 5.34181 0.00001 0.00000 0.00062 0.00119 5.34300 R11 5.45987 0.00001 0.00000 0.00282 0.00291 5.46278 R12 5.45941 0.00001 0.00000 0.00265 0.00271 5.46212 R13 5.34213 0.00001 0.00000 0.00047 0.00102 5.34315 R14 5.34135 0.00001 0.00000 0.00004 0.00058 5.34193 R15 5.45979 0.00001 0.00000 0.00296 0.00301 5.46281 R16 5.45953 0.00000 0.00000 0.00263 0.00271 5.46224 R17 5.34169 0.00001 0.00000 0.00014 0.00068 5.34237 R18 5.45849 0.00002 0.00000 -0.00183 -0.00179 5.45670 R19 5.45912 0.00002 0.00000 -0.00144 -0.00139 5.45773 R20 5.29442 0.00002 0.00000 0.00561 0.00539 5.29981 R21 5.29376 0.00003 0.00000 -0.00281 -0.00309 5.29067 R22 5.29386 0.00003 0.00000 -0.00311 -0.00336 5.29051 R23 5.29439 0.00002 0.00000 0.00562 0.00542 5.29981 R24 5.45900 0.00002 0.00000 -0.00124 -0.00121 5.45779 R25 5.45843 0.00002 0.00000 -0.00176 -0.00170 5.45674 R26 2.56735 0.00004 0.00000 0.00012 0.00012 2.56747 R27 2.56736 0.00004 0.00000 0.00012 0.00012 2.56747 R28 2.65708 -0.00001 0.00000 -0.00004 -0.00004 2.65705 R29 2.05303 0.00000 0.00000 0.00001 0.00001 2.05304 R30 2.65708 -0.00001 0.00000 -0.00004 -0.00004 2.65704 R31 2.05303 0.00000 0.00000 0.00001 0.00001 2.05303 R32 2.66066 0.00000 0.00000 -0.00001 -0.00001 2.66065 R33 2.05166 0.00001 0.00000 0.00004 0.00004 2.05170 R34 2.66066 0.00000 0.00000 -0.00001 -0.00001 2.66065 R35 2.05166 0.00001 0.00000 0.00004 0.00004 2.05170 R36 2.05353 0.00000 0.00000 -0.00001 -0.00001 2.05352 A1 1.45037 0.00001 0.00000 0.00125 0.00118 1.45156 A2 2.41632 -0.00001 0.00000 -0.00175 -0.00171 2.41460 A3 1.45005 0.00001 0.00000 0.00065 0.00058 1.45063 A4 2.41748 0.00000 0.00000 0.00123 0.00127 2.41875 A5 2.41650 -0.00001 0.00000 0.00049 0.00052 2.41701 A6 2.41565 -0.00001 0.00000 -0.00188 -0.00185 2.41380 A7 1.46115 0.00000 0.00000 -0.01827 -0.01880 1.44234 A8 1.46254 0.00001 0.00000 0.01814 0.01762 1.48017 A9 2.08999 0.00001 0.00000 0.02589 0.02616 2.11615 A10 2.08913 0.00001 0.00000 0.02515 0.02541 2.11454 A11 1.76883 0.00001 0.00000 0.01555 0.01520 1.78403 A12 1.57290 0.00001 0.00000 0.04938 0.04925 1.62215 A13 1.76915 0.00001 0.00000 0.01617 0.01582 1.78498 A14 2.08907 0.00001 0.00000 0.02492 0.02517 2.11424 A15 2.08835 0.00000 0.00000 0.02456 0.02480 2.11315 A16 1.76932 0.00001 0.00000 0.01625 0.01591 1.78524 A17 1.57307 0.00001 0.00000 0.04956 0.04945 1.62251 A18 1.76911 0.00001 0.00000 0.01574 0.01540 1.78451 A19 2.08613 -0.00001 0.00000 -0.02555 -0.02528 2.06085 A20 2.08705 -0.00001 0.00000 -0.02482 -0.02455 2.06250 A21 1.56867 -0.00001 0.00000 -0.04950 -0.04959 1.51908 A22 1.76801 -0.00001 0.00000 -0.01595 -0.01626 1.75175 A23 1.76817 -0.00001 0.00000 -0.01544 -0.01576 1.75240 A24 2.10101 -0.00001 0.00000 -0.00565 -0.00582 2.09519 A25 2.10042 -0.00001 0.00000 0.00341 0.00324 2.10366 A26 1.77853 -0.00001 0.00000 -0.01824 -0.01835 1.76018 A27 1.77989 0.00000 0.00000 0.01754 0.01742 1.79731 A28 1.57041 0.00000 0.00000 -0.00081 -0.00080 1.56961 A29 2.10134 -0.00001 0.00000 -0.00485 -0.00501 2.09633 A30 2.10177 0.00000 0.00000 0.00538 0.00522 2.10699 A31 1.77845 -0.00001 0.00000 -0.01798 -0.01810 1.76036 A32 1.78015 0.00000 0.00000 0.01809 0.01797 1.79811 A33 1.57118 0.00000 0.00000 0.00081 0.00081 1.57199 A34 2.10010 -0.00001 0.00000 -0.00602 -0.00618 2.09392 A35 2.10143 0.00000 0.00000 0.00460 0.00445 2.10588 A36 1.77818 -0.00001 0.00000 -0.01850 -0.01861 1.75956 A37 1.57040 0.00000 0.00000 -0.00076 -0.00076 1.56964 A38 1.78009 0.00000 0.00000 0.01763 0.01751 1.79760 A39 2.10059 -0.00001 0.00000 -0.00530 -0.00546 2.09512 A40 2.10082 -0.00001 0.00000 0.00426 0.00409 2.10491 A41 1.77884 -0.00001 0.00000 -0.01771 -0.01782 1.76101 A42 1.57120 0.00000 0.00000 0.00075 0.00075 1.57196 A43 1.78041 0.00000 0.00000 0.01817 0.01804 1.79846 A44 2.08784 -0.00001 0.00000 -0.02415 -0.02389 2.06395 A45 2.08669 -0.00001 0.00000 -0.02517 -0.02491 2.06179 A46 1.56855 -0.00001 0.00000 -0.04949 -0.04957 1.51898 A47 1.76816 -0.00001 0.00000 -0.01547 -0.01578 1.75238 A48 1.76776 -0.00001 0.00000 -0.01607 -0.01638 1.75138 A49 2.10608 0.00000 0.00000 -0.00030 -0.00030 2.10578 A50 2.10668 0.00000 0.00000 0.00024 0.00024 2.10692 A51 2.07043 0.00000 0.00000 0.00005 0.00005 2.07048 A52 2.13772 -0.00001 0.00000 -0.00008 -0.00008 2.13763 A53 2.02982 -0.00002 0.00000 -0.00022 -0.00022 2.02960 A54 2.11565 0.00003 0.00000 0.00030 0.00030 2.11595 A55 2.13772 -0.00001 0.00000 -0.00007 -0.00007 2.13765 A56 2.02984 -0.00002 0.00000 -0.00021 -0.00021 2.02962 A57 2.11563 0.00003 0.00000 0.00029 0.00029 2.11591 A58 2.07281 0.00001 0.00000 0.00005 0.00005 2.07286 A59 2.09319 -0.00001 0.00000 -0.00002 -0.00002 2.09316 A60 2.11719 0.00000 0.00000 -0.00002 -0.00002 2.11716 A61 2.07280 0.00001 0.00000 0.00004 0.00004 2.07285 A62 2.09318 -0.00001 0.00000 -0.00001 -0.00001 2.09317 A63 2.11720 -0.00001 0.00000 -0.00003 -0.00003 2.11717 A64 2.07489 0.00000 0.00000 0.00001 0.00001 2.07490 A65 2.10414 0.00000 0.00000 0.00000 0.00000 2.10415 A66 2.10415 0.00000 0.00000 -0.00001 -0.00001 2.10414 D1 -0.60092 0.00001 0.00000 0.02116 0.02116 -0.57976 D2 0.60484 0.00000 0.00000 0.02030 0.02025 0.62509 D3 2.53848 0.00000 0.00000 0.01818 0.01819 2.55668 D4 -2.53894 0.00000 0.00000 0.01732 0.01728 -2.52166 D5 0.60230 -0.00001 0.00000 -0.01949 -0.01950 0.58280 D6 -0.60395 0.00000 0.00000 -0.01952 -0.01948 -0.62343 D7 -2.53952 -0.00001 0.00000 -0.02143 -0.02145 -2.56097 D8 2.53741 0.00000 0.00000 -0.02146 -0.02142 2.51599 D9 -0.60301 0.00001 0.00000 0.01935 0.01936 -0.58365 D10 0.60274 0.00000 0.00000 0.01862 0.01858 0.62132 D11 2.54077 0.00001 0.00000 0.02233 0.02234 2.56312 D12 -2.53666 0.00000 0.00000 0.02160 0.02156 -2.51510 D13 0.60193 -0.00001 0.00000 -0.02041 -0.02043 0.58150 D14 -0.60397 0.00000 0.00000 -0.02000 -0.01996 -0.62393 D15 -2.53943 -0.00001 0.00000 -0.01847 -0.01849 -2.55793 D16 2.53785 0.00000 0.00000 -0.01806 -0.01803 2.51982 D17 2.35274 0.00000 0.00000 0.00271 0.00271 2.35545 D18 -0.78826 0.00000 0.00000 0.00270 0.00270 -0.78557 D19 0.78037 0.00000 0.00000 0.00032 0.00032 0.78068 D20 -2.36064 0.00000 0.00000 0.00031 0.00031 -2.36033 D21 -0.79213 0.00000 0.00000 -0.00175 -0.00175 -0.79387 D22 2.35005 0.00000 0.00000 -0.00176 -0.00176 2.34830 D23 -2.36157 0.00000 0.00000 -0.00259 -0.00259 -2.36416 D24 0.78061 0.00000 0.00000 -0.00260 -0.00260 0.77801 D25 -0.59149 0.00000 0.00000 -0.00875 -0.00920 -0.60069 D26 0.59308 0.00001 0.00000 0.00947 0.00992 0.60300 D27 0.59087 0.00000 0.00000 0.00778 0.00819 0.59906 D28 -0.59307 -0.00001 0.00000 -0.00970 -0.01013 -0.60320 D29 0.59270 0.00000 0.00000 -0.00727 -0.00687 0.58583 D30 -0.58996 0.00000 0.00000 0.01008 0.00965 -0.58032 D31 0.59052 0.00000 0.00000 -0.00930 -0.00890 0.58162 D32 -0.59268 0.00000 0.00000 0.00772 0.00733 -0.58535 D33 -1.04984 0.00000 0.00000 -0.02914 -0.02922 -1.07907 D34 -0.00170 -0.00001 0.00000 -0.03792 -0.03790 -0.03960 D35 -0.00124 0.00000 0.00000 -0.02026 -0.02028 -0.02152 D36 1.04691 0.00000 0.00000 -0.02905 -0.02896 1.01795 D37 1.56178 0.00000 0.00000 -0.00308 -0.00255 1.55923 D38 0.43883 0.00000 0.00000 0.00885 0.00935 0.44818 D39 0.44493 -0.00001 0.00000 -0.04167 -0.04183 0.40309 D40 -0.67802 -0.00001 0.00000 -0.02973 -0.02993 -0.70796 D41 -1.56346 0.00000 0.00000 0.00193 0.00141 -1.56205 D42 -0.43953 -0.00001 0.00000 -0.00858 -0.00909 -0.44861 D43 -0.44547 0.00001 0.00000 0.04116 0.04133 -0.40415 D44 0.67846 0.00001 0.00000 0.03065 0.03083 0.70930 D45 0.00124 0.00000 0.00000 0.02026 0.02028 0.02152 D46 -1.04678 0.00000 0.00000 0.02922 0.02914 -1.01764 D47 1.04980 0.00000 0.00000 0.02903 0.02914 1.07894 D48 0.00179 0.00001 0.00000 0.03799 0.03800 0.03979 D49 1.04999 0.00000 0.00000 0.02927 0.02939 1.07938 D50 0.00182 0.00001 0.00000 0.03818 0.03820 0.04003 D51 0.00124 0.00000 0.00000 0.02027 0.02028 0.02152 D52 -1.04693 0.00000 0.00000 0.02917 0.02910 -1.01783 D53 -1.56216 0.00000 0.00000 0.00252 0.00205 -1.56010 D54 -0.43736 0.00000 0.00000 -0.00678 -0.00724 -0.44460 D55 -0.44612 0.00001 0.00000 0.04015 0.04033 -0.40579 D56 0.67867 0.00001 0.00000 0.03086 0.03104 0.70971 D57 1.56389 0.00000 0.00000 -0.00140 -0.00089 1.56299 D58 0.43932 0.00000 0.00000 0.00889 0.00937 0.44869 D59 0.44643 -0.00001 0.00000 -0.04031 -0.04048 0.40596 D60 -0.67813 -0.00001 0.00000 -0.03001 -0.03021 -0.70835 D61 -0.00124 0.00000 0.00000 -0.02026 -0.02028 -0.02152 D62 1.04682 0.00000 0.00000 -0.02910 -0.02901 1.01781 D63 -1.05004 0.00000 0.00000 -0.02925 -0.02935 -1.07939 D64 -0.00199 -0.00001 0.00000 -0.03809 -0.03807 -0.04006 D65 -1.56444 0.00001 0.00000 -0.00281 -0.00323 -1.56767 D66 -0.43897 0.00000 0.00000 0.00684 0.00639 -0.43259 D67 -0.45020 0.00000 0.00000 -0.04049 -0.04027 -0.49047 D68 0.67526 -0.00001 0.00000 -0.03084 -0.03065 0.64461 D69 1.56230 -0.00001 0.00000 0.00079 0.00128 1.56357 D70 0.43670 -0.00001 0.00000 -0.00965 -0.00919 0.42752 D71 0.44986 0.00000 0.00000 0.04022 0.04002 0.48989 D72 -0.67573 0.00001 0.00000 0.02977 0.02956 -0.64617 D73 -0.00033 0.00000 0.00000 -0.00063 -0.00061 -0.00094 D74 1.05214 0.00000 0.00000 0.00229 0.00224 1.05439 D75 -1.05259 0.00000 0.00000 -0.00320 -0.00313 -1.05572 D76 -0.00012 0.00000 0.00000 -0.00028 -0.00028 -0.00039 D77 -1.05201 0.00000 0.00000 0.00332 0.00339 -1.04862 D78 0.00023 0.00000 0.00000 0.00063 0.00065 0.00088 D79 0.00012 0.00000 0.00000 0.00028 0.00028 0.00039 D80 1.05235 0.00000 0.00000 -0.00241 -0.00246 1.04989 D81 1.05218 0.00000 0.00000 -0.00255 -0.00260 1.04958 D82 0.00030 0.00000 0.00000 0.00063 0.00065 0.00095 D83 0.00012 0.00000 0.00000 0.00028 0.00028 0.00039 D84 -1.05177 0.00000 0.00000 0.00346 0.00353 -1.04824 D85 -0.00027 0.00000 0.00000 -0.00047 -0.00046 -0.00074 D86 1.05230 0.00000 0.00000 0.00245 0.00240 1.05469 D87 -1.05269 0.00000 0.00000 -0.00320 -0.00314 -1.05583 D88 -0.00012 0.00000 0.00000 -0.00028 -0.00028 -0.00039 D89 -1.56188 0.00001 0.00000 -0.00071 -0.00115 -1.56303 D90 -0.44877 0.00000 0.00000 -0.03941 -0.03921 -0.48799 D91 -0.43792 0.00001 0.00000 0.00793 0.00749 -0.43044 D92 0.67518 -0.00001 0.00000 -0.03077 -0.03058 0.64460 D93 1.56412 -0.00001 0.00000 0.00261 0.00304 1.56716 D94 0.44949 0.00000 0.00000 0.04016 0.03995 0.48944 D95 0.43908 0.00000 0.00000 -0.00770 -0.00726 0.43181 D96 -0.67555 0.00001 0.00000 0.02984 0.02964 -0.64591 D97 -3.14105 0.00000 0.00000 0.00002 0.00002 -3.14103 D98 0.00053 0.00000 0.00000 -0.00003 -0.00003 0.00050 D99 -0.00003 0.00000 0.00000 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File lengths (MBytes): RWF= 364 Int= 0 D2E= 0 Chk= 20 Scr= 1 Normal termination of Gaussian 03 at Sun Jul 20 21:53:27 2008.