------------------------------------------------------------- ----------------------- !PROPERTIES! ------------------------ ------------------------------------------------------------- # ----------------------------------------------------------- $ PAL_Flags description: The PAL Flags geom. index: 1 prop. index: 1 Diskflag: 2 # ----------------------------------------------------------- $ SCF_Energy description: The SCF energy geom. index: 1 prop. index: 1 SCF Energy: -3294.4706369237 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 1 prop. index: 1 Number of Alpha Electrons 272.0006503897 Number of Beta Electrons 272.0006503897 Total number of Electrons 544.0013007795 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.1855459628 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.4706369237 # ----------------------------------------------------------- $ Calculation_Info description: Details of the calculation geom. index: 1 prop. index: 1 Multiplicity: 1 Charge: 0 number of atoms: 132 number of electrons: 0 number of frozen core electrons: 1 number of correlated electrons: 0 number of basis functions: 6120 number of aux C basis functions: 0 number of aux J basis functions: 4492 number of aux JK basis functions: 0 number of aux CABS basis functions: 0 Total Energy -3294.470637 # ----------------------------------------------------------- $ SCF_Electric_Properties description: The SCF Calculated Electric Properties geom. index: 1 prop. index: 1 Filename : M4camb3lypTDDFTaosmd.scfp Do Dipole Moment Calculation : true Do Quadrupole Moment Calculation : false Do Polarizability Calculation : false ** Dipole moment part of electric properties ** Magnitude of dipole moment (Debye) : 0.0001901169 Electronic Contribution: 0 0 -0.000083 1 -0.000659 2 -0.000147 Nuclear Contribution: 0 0 0.000074 1 0.000724 2 0.000183 Total Dipole moment: 0 0 -0.000009 1 0.000065 2 0.000036 # ------------------------------------------------------------- ----------------------- !GEOMETRIES! ------------------------ # ------------------------------------------------------------- ------------------------ !GEOMETRY! ------------------------- Number of atoms: 132 Geometry Index: 1 Coordinates: 0 C 6.300210891546 0.519021788758 -0.473484495189 1 C 6.300227443149 -0.519094752668 0.473434933064 2 C 7.514002448466 -1.119060062018 0.812658221875 3 C 7.513969933657 1.119015283591 -0.812710745543 4 C 5.099940588987 1.036013432183 -1.162302594324 5 C 7.465319574471 -2.340568337964 1.702943778877 6 C 8.727918348280 -0.592903596239 0.371581588472 7 C 7.465261552988 2.340522103746 -1.702996862452 8 C 8.727901582558 0.592901067752 -0.371625767274 9 C 5.120794430661 2.359180866328 -1.596911783064 10 C 3.967656665516 0.284396954864 -1.453759973063 11 C 7.604194931259 -2.025579023998 3.182466055436 12 C 10.015008879619 -1.277831551145 0.697730239018 13 C 7.604145600922 2.025531504863 -3.182518174306 14 O 6.254688492136 3.087523656172 -1.467995335508 15 C 10.014966916659 1.277900510481 -0.697720861574 16 C 3.996462674043 2.956491266101 -2.154747085417 17 C 2.836444738980 0.856023609574 -2.018516562773 18 C 10.415208890298 -2.381271462239 -0.049961106423 19 C 10.837668649749 -0.837104884857 1.727747977743 20 C 10.837707366005 0.837216325402 -1.727691998454 21 C 10.415059790259 2.381369073461 0.049986023374 22 C 2.852165709295 2.215367874520 -2.342689479764 23 C 1.652630571542 0.016963929590 -2.169540175206 24 C 11.607976914425 -3.029138123056 0.224595449879 25 C 12.031862676033 -1.484276681471 2.004101109410 26 C 12.031874015179 1.484463532203 -2.003988171276 27 C 11.607801810033 3.029307774178 -0.224511865076 28 C 12.420879103984 -2.581703404859 1.253486978763 29 C 12.420784179047 2.581917839270 -1.253359651544 30 C 5.099974129435 -1.036107012855 1.162263618642 31 C 5.120851071729 -2.359276110514 1.596862965998 32 O 6.254760207153 -3.087594985707 1.467939826302 33 C -1.652619990460 -0.017171804256 -2.169433483939 34 C 3.967681517916 -0.284508746239 1.453732039630 35 C 3.996529762159 -2.956607248650 2.154697121795 36 C -2.836451300048 -0.856203824645 -2.018394517932 37 C 2.836479155844 -0.856154712143 2.018487784902 38 C -3.967637643948 -0.284551955380 -1.453609220458 39 C -2.852221379168 -2.215539870405 -2.342598431086 40 C 2.852221522059 -2.215502046312 2.342649286483 41 C -5.099965994685 -1.036124334909 -1.162214935357 42 C -3.996543929719 -2.956628023709 -2.154672085482 43 C -6.300232300336 -0.519086992719 -0.473432921827 44 C -5.120860874607 -2.359285661678 -1.596841563814 45 C -7.514007270639 -1.119040288935 -0.812673016695 46 O -6.254782513170 -3.087590130121 -1.467946916287 47 C -8.727926498405 -0.592882276985 -0.371604852989 48 C -7.465329331532 -2.340548332779 -1.702959600923 49 C -10.015019420526 -1.277802485366 -0.697759646939 50 C -7.604190945235 -2.025559745706 -3.182483324200 51 C -10.837675404843 -0.837065424553 -1.727776671187 52 C -10.415233233389 -2.381241267463 0.049926124498 53 C -12.031871912865 -1.484228817926 -2.004137179412 54 C -11.608002441514 -3.029100671456 -0.224637809398 55 C -12.420899324183 -2.581655862018 -1.253529475684 56 C 1.652657973845 -0.017105607420 2.169519922992 57 C -6.300216724648 0.519047178648 0.473462173150 58 C -7.513978456440 1.119030437903 0.812704705042 59 C -8.727908782476 0.592900693638 0.371634410781 60 C -10.014981194842 1.277871482395 0.697768806254 61 C -10.415147009708 2.381310946037 -0.049942370183 62 C -10.837654561843 0.837187017927 1.727793401677 63 C -11.607898308451 3.029215982660 0.224599470202 64 C -12.031830627056 1.484398314968 2.004132638007 65 C -12.420812286894 2.581825339353 1.253501075726 66 C -1.652595269925 0.017054643705 2.169421730319 67 C -5.099934113294 1.036066348238 1.162231110432 68 C -7.465268587027 2.340540092394 1.702985332563 69 C -7.604116797137 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