------------------------------------------------------------- ----------------------- !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: -3294.2103700393 # ----------------------------------------------------------- $ DFT_Energy description: The DFT energy geom. index: 1 prop. index: 1 Number of Alpha Electrons 272.0008436890 Number of Beta Electrons 272.0008436890 Total number of Electrons 544.0016873780 Exchange energy 0.0000000000 Correlation energy 0.0000000000 Correlation energy NL 0.0000000000 Exchange-Correlation energy -343.3075953705 Embedding correction 0.0000000000 Total DFT Energy (No VdW correction) -3294.2103700393 # ----------------------------------------------------------- $ Solvation_Details description: Details concerning solvation geom. index: 1 prop. index: 1 Epsilon: 4.9000000000 Refrac: 1.4500000000 RSolv: 1.3000000000 Surface Type: 2 Number of Points: 6488 Surface Area: 3616.4373793857 Dielectric Energy: -0.0360902411 # ----------------------------------------------------------- $ Mayer_Pop description: The Mayer population analysis geom. index: 1 prop. index: 1 Number of atoms : 132 Threshold for printing : 0.1000000 Number of bond orders printed : 154 NA - Mulliken gross atomic population ZA - Total nuclear charge QA - Mulliken gross atomic charge VA - Mayer's total valence BVA - Mayer's bonded valence FA - Mayer's free valence ATOM NA ZA QA VA BVA FA 0 0 5.7961 6.0000 0.2039 3.4062 3.4062 -0.0000 1 0 5.7977 6.0000 0.2023 3.4079 3.4079 -0.0000 2 0 6.0395 6.0000 -0.0395 3.7661 3.7661 -0.0000 3 0 6.0415 6.0000 -0.0415 3.7684 3.7684 -0.0000 4 0 5.9295 6.0000 0.0705 3.4676 3.4676 -0.0000 5 0 5.8603 6.0000 0.1397 3.9210 3.9210 -0.0000 6 0 5.8414 6.0000 0.1586 3.3870 3.3870 -0.0000 7 0 5.8607 6.0000 0.1393 3.9214 3.9214 -0.0000 8 0 5.8385 6.0000 0.1615 3.3832 3.3832 -0.0000 9 0 5.7620 6.0000 0.2380 3.9603 3.9603 0.0000 10 0 6.4223 6.0000 -0.4223 3.9427 3.9427 0.0000 11 0 6.4302 6.0000 -0.4302 3.8719 3.8719 -0.0000 12 0 5.9206 6.0000 0.0794 3.8140 3.8140 -0.0000 13 0 6.4303 6.0000 -0.4303 3.8719 3.8719 -0.0000 14 0 8.4366 8.0000 -0.4366 2.0549 2.0549 -0.0000 15 0 5.9208 6.0000 0.0792 3.8141 3.8141 0.0000 16 0 6.2231 6.0000 -0.2231 3.9052 3.9052 -0.0000 17 0 5.5706 6.0000 0.4294 3.4860 3.4860 0.0000 18 0 6.2685 6.0000 -0.2685 3.9801 3.9801 0.0000 19 0 6.2601 6.0000 -0.2601 3.9612 3.9612 -0.0000 20 0 6.2598 6.0000 -0.2598 3.9607 3.9607 0.0000 21 0 6.2685 6.0000 -0.2685 3.9801 3.9801 0.0000 22 0 6.2576 6.0000 -0.2576 3.9221 3.9221 -0.0000 23 0 5.9951 6.0000 0.0049 4.0469 4.0469 0.0000 24 0 6.1180 6.0000 -0.1180 3.8627 3.8627 0.0000 25 0 6.1205 6.0000 -0.1205 3.8675 3.8675 -0.0000 26 0 6.1203 6.0000 -0.1203 3.8672 3.8672 -0.0000 27 0 6.1177 6.0000 -0.1177 3.8627 3.8627 -0.0000 28 0 6.1069 6.0000 -0.1069 3.8871 3.8871 -0.0000 29 0 6.1072 6.0000 -0.1072 3.8875 3.8875 -0.0000 30 0 5.9297 6.0000 0.0703 3.4673 3.4673 0.0000 31 0 5.7621 6.0000 0.2379 3.9603 3.9603 0.0000 32 0 8.4366 8.0000 -0.4366 2.0550 2.0550 -0.0000 33 0 5.9956 6.0000 0.0044 4.0478 4.0478 0.0000 34 0 6.4219 6.0000 -0.4219 3.9424 3.9424 0.0000 35 0 6.2232 6.0000 -0.2232 3.9055 3.9055 0.0000 36 0 5.5699 6.0000 0.4301 3.4847 3.4847 0.0000 37 0 5.5711 6.0000 0.4289 3.4862 3.4862 0.0000 38 0 6.4225 6.0000 -0.4225 3.9414 3.9414 0.0000 39 0 6.2581 6.0000 -0.2581 3.9223 3.9223 -0.0000 40 0 6.2575 6.0000 -0.2575 3.9223 3.9223 0.0000 41 0 5.9292 6.0000 0.0708 3.4652 3.4652 -0.0000 42 0 6.2224 6.0000 -0.2224 3.9045 3.9045 -0.0000 43 0 5.7959 6.0000 0.2041 3.4036 3.4036 0.0000 44 0 5.7626 6.0000 0.2374 3.9606 3.9606 -0.0000 45 0 6.0420 6.0000 -0.0420 3.7662 3.7662 0.0000 46 0 8.4366 8.0000 -0.4366 2.0550 2.0550 -0.0000 47 0 5.8378 6.0000 0.1622 3.3817 3.3817 0.0000 48 0 5.8611 6.0000 0.1389 3.9211 3.9211 0.0000 49 0 5.9202 6.0000 0.0798 3.8129 3.8129 -0.0000 50 0 6.4305 6.0000 -0.4305 3.8719 3.8719 -0.0000 51 0 6.2601 6.0000 -0.2601 3.9607 3.9607 -0.0000 52 0 6.2685 6.0000 -0.2685 3.9799 3.9799 -0.0000 53 0 6.1204 6.0000 -0.1204 3.8672 3.8672 -0.0000 54 0 6.1180 6.0000 -0.1180 3.8624 3.8624 -0.0000 55 0 6.1070 6.0000 -0.1070 3.8870 3.8870 -0.0000 56 0 5.9951 6.0000 0.0049 4.0469 4.0469 -0.0000 57 0 5.7958 6.0000 0.2042 3.4059 3.4059 -0.0000 58 0 6.0414 6.0000 -0.0414 3.7683 3.7683 -0.0000 59 0 5.8408 6.0000 0.1592 3.3865 3.3865 0.0000 60 0 5.9218 6.0000 0.0782 3.8132 3.8132 0.0000 61 0 6.2681 6.0000 -0.2681 3.9800 3.9800 -0.0000 62 0 6.2593 6.0000 -0.2593 3.9601 3.9601 -0.0000 63 0 6.1182 6.0000 -0.1182 3.8632 3.8632 -0.0000 64 0 6.1207 6.0000 -0.1207 3.8679 3.8679 -0.0000 65 0 6.1066 6.0000 -0.1066 3.8869 3.8869 -0.0000 66 0 5.9956 6.0000 0.0044 4.0481 4.0481 0.0000 67 0 5.9286 6.0000 0.0714 3.4656 3.4656 -0.0000 68 0 5.8606 6.0000 0.1394 3.9212 3.9212 -0.0000 69 0 6.4302 6.0000 -0.4302 3.8720 3.8720 0.0000 70 0 5.5697 6.0000 0.4303 3.4845 3.4845 -0.0000 71 0 6.4233 6.0000 -0.4233 3.9426 3.9426 -0.0000 72 0 5.7623 6.0000 0.2377 3.9610 3.9610 -0.0000 73 0 8.4365 8.0000 -0.4365 2.0549 2.0549 -0.0000 74 0 6.2226 6.0000 -0.2226 3.9049 3.9049 -0.0000 75 0 6.2576 6.0000 -0.2576 3.9219 3.9219 -0.0000 76 0 7.2871 7.0000 -0.2871 2.8837 2.8837 0.0000 77 0 7.2878 7.0000 -0.2878 2.8835 2.8835 0.0000 78 0 7.2871 7.0000 -0.2871 2.8838 2.8838 0.0000 79 0 7.2879 7.0000 -0.2879 2.8838 2.8838 -0.0000 80 0 0.8624 1.0000 0.1376 0.9540 0.9540 -0.0000 81 0 0.8623 1.0000 0.1377 0.9540 0.9540 -0.0000 82 0 0.8401 1.0000 0.1599 0.9766 0.9766 0.0000 83 0 0.8499 1.0000 0.1501 0.9554 0.9554 -0.0000 84 0 0.8515 1.0000 0.1485 0.9615 0.9615 -0.0000 85 0 0.8593 1.0000 0.1407 0.9641 0.9641 -0.0000 86 0 0.8592 1.0000 0.1408 0.9640 0.9640 0.0000 87 0 0.8499 1.0000 0.1501 0.9554 0.9554 -0.0000 88 0 0.8515 1.0000 0.1485 0.9615 0.9615 -0.0000 89 0 0.8886 1.0000 0.1114 0.9908 0.9908 -0.0000 90 0 0.8801 1.0000 0.1199 0.9760 0.9760 0.0000 91 0 0.8768 1.0000 0.1232 0.9774 0.9774 -0.0000 92 0 0.8768 1.0000 0.1232 0.9774 0.9774 -0.0000 93 0 0.8801 1.0000 0.1199 0.9760 0.9760 0.0000 94 0 0.8852 1.0000 0.1148 1.0015 1.0015 -0.0000 95 0 0.8805 1.0000 0.1195 0.9665 0.9665 0.0000 96 0 0.8811 1.0000 0.1189 0.9675 0.9675 -0.0000 97 0 0.8811 1.0000 0.1189 0.9674 0.9674 -0.0000 98 0 0.8805 1.0000 0.1195 0.9665 0.9665 0.0000 99 0 0.8802 1.0000 0.1198 0.9650 0.9650 -0.0000 100 0 0.8802 1.0000 0.1198 0.9650 0.9650 -0.0000 101 0 0.8399 1.0000 0.1601 0.9764 0.9764 0.0000 102 0 0.8885 1.0000 0.1115 0.9908 0.9908 0.0000 103 0 0.8401 1.0000 0.1599 0.9767 0.9767 0.0000 104 0 0.8855 1.0000 0.1145 1.0016 1.0016 -0.0000 105 0 0.8852 1.0000 0.1148 1.0015 1.0015 0.0000 106 0 0.8886 1.0000 0.1114 0.9908 0.9908 0.0000 107 0 0.8623 1.0000 0.1377 0.9540 0.9540 0.0000 108 0 0.8498 1.0000 0.1502 0.9554 0.9554 -0.0000 109 0 0.8515 1.0000 0.1485 0.9615 0.9615 -0.0000 110 0 0.8592 1.0000 0.1408 0.9640 0.9640 0.0000 111 0 0.8768 1.0000 0.1232 0.9774 0.9774 -0.0000 112 0 0.8801 1.0000 0.1199 0.9759 0.9759 0.0000 113 0 0.8811 1.0000 0.1189 0.9674 0.9674 0.0000 114 0 0.8805 1.0000 0.1195 0.9665 0.9665 -0.0000 115 0 0.8802 1.0000 0.1198 0.9649 0.9649 -0.0000 116 0 0.8801 1.0000 0.1199 0.9759 0.9759 -0.0000 117 0 0.8768 1.0000 0.1232 0.9774 0.9774 0.0000 118 0 0.8805 1.0000 0.1195 0.9665 0.9665 -0.0000 119 0 0.8811 1.0000 0.1189 0.9675 0.9675 0.0000 120 0 0.8802 1.0000 0.1198 0.9650 0.9650 -0.0000 121 0 0.8623 1.0000 0.1377 0.9541 0.9541 -0.0000 122 0 0.8593 1.0000 0.1407 0.9641 0.9641 0.0000 123 0 0.8499 1.0000 0.1501 0.9554 0.9554 0.0000 124 0 0.8515 1.0000 0.1485 0.9615 0.9615 -0.0000 125 0 0.8400 1.0000 0.1600 0.9766 0.9766 0.0000 126 0 0.8886 1.0000 0.1114 0.9908 0.9908 -0.0000 127 0 0.8855 1.0000 0.1145 1.0016 1.0016 0.0000 128 0 0.9175 1.0000 0.0825 1.0260 1.0260 0.0000 129 0 0.9175 1.0000 0.0825 1.0259 1.0259 0.0000 130 0 0.9175 1.0000 0.0825 1.0260 1.0260 0.0000 131 0 0.9175 1.0000 0.0825 1.0259 1.0259 -0.0000 Bond orders larger than 0.1000000 Atom A A.N. of A Atom B A.N. of B Bond order 0 6 1 6 1.270510 0 6 3 6 1.450008 0 6 4 6 0.805890 1 6 2 6 1.449558 1 6 30 6 0.806067 2 6 5 6 0.941033 2 6 6 6 1.277567 3 6 7 6 0.940740 3 6 8 6 1.276940 4 6 9 6 1.355773 4 6 10 6 1.304155 4 6 14 8 -0.114186 5 6 11 6 0.985680 5 6 32 8 0.939824 5 6 80 1 0.949404 6 6 8 6 1.336094 6 6 12 6 0.893658 7 6 13 6 0.985668 7 6 14 8 0.939992 7 6 81 1 0.949488 8 6 15 6 0.892651 9 6 14 8 1.087172 9 6 16 6 1.371934 10 6 17 6 1.349143 10 6 82 1 0.958485 11 6 83 1 0.966639 11 6 84 1 0.964110 11 6 85 1 0.980609 12 6 18 6 1.486430 12 6 19 6 1.422106 13 6 86 1 0.980655 13 6 87 1 0.966640 13 6 88 1 0.964126 15 6 20 6 1.421724 15 6 21 6 1.486743 16 6 22 6 1.399230 16 6 89 1 1.006294 17 6 22 6 1.315332 17 6 23 6 0.993237 17 6 77 7 -0.148483 18 6 24 6 1.398684 18 6 90 1 1.002486 19 6 25 6 1.395918 19 6 91 1 0.990737 20 6 26 6 1.395664 20 6 92 1 0.990754 21 6 27 6 1.398743 21 6 93 1 1.002449 22 6 94 1 0.996243 23 6 77 7 1.923513 23 6 129 1 0.976735 24 6 28 6 1.397104 24 6 95 1 0.987503 25 6 28 6 1.397557 25 6 96 1 0.986477 26 6 29 6 1.397674 26 6 97 1 0.986419 27 6 29 6 1.397172 27 6 98 1 0.987402 28 6 99 1 0.987994 29 6 100 1 0.988063 30 6 31 6 1.355841 30 6 32 8 -0.114157 30 6 34 6 1.304193 31 6 32 8 1.087491 31 6 35 6 1.372118 33 6 36 6 0.993673 33 6 76 7 1.924625 33 6 128 1 0.976883 34 6 37 6 1.349283 34 6 101 1 0.958320 35 6 40 6 1.399700 35 6 102 1 1.006074 36 6 38 6 1.349157 36 6 39 6 1.314881 36 6 76 7 -0.149556 37 6 40 6 1.315143 37 6 56 6 0.993388 37 6 79 7 -0.148411 38 6 41 6 1.303166 38 6 103 1 0.958218 39 6 42 6 1.399022 39 6 104 1 0.996561 40 6 105 1 0.996188 41 6 43 6 0.806278 41 6 44 6 1.355755 41 6 46 8 -0.114177 42 6 44 6 1.372275 42 6 106 1 1.006325 43 6 45 6 1.448693 43 6 57 6 1.269603 44 6 46 8 1.087413 45 6 47 6 1.275241 45 6 48 6 0.941304 46 8 48 6 0.939913 47 6 49 6 0.892947 47 6 59 6 1.336505 48 6 50 6 0.985953 48 6 107 1 0.949522 49 6 51 6 1.421624 49 6 52 6 1.486643 50 6 108 1 0.966605 50 6 109 1 0.964076 50 6 110 1 0.980751 51 6 53 6 1.395761 51 6 111 1 0.990842 52 6 54 6 1.398578 52 6 112 1 1.002530 53 6 55 6 1.397471 53 6 113 1 0.986523 54 6 55 6 1.396877 54 6 114 1 0.987538 55 6 115 1 0.988134 56 6 79 7 1.923617 56 6 131 1 0.976747 57 6 58 6 1.450132 57 6 67 6 0.805992 58 6 59 6 1.277346 58 6 68 6 0.940978 59 6 60 6 0.892719 60 6 61 6 1.486627 60 6 62 6 1.420989 61 6 63 6 1.398878 61 6 116 1 1.002451 62 6 64 6 1.395895 62 6 117 1 0.990830 63 6 65 6 1.397112 63 6 118 1 0.987486 64 6 65 6 1.397722 64 6 119 1 0.986357 65 6 120 1 0.988004 66 6 70 6 0.993696 66 6 78 7 1.924692 66 6 130 1 0.976734 67 6 71 6 1.303900 67 6 72 6 1.355327 67 6 73 8 -0.114422 68 6 69 6 0.985997 68 6 73 8 0.939790 68 6 121 1 0.949328 69 6 122 1 0.980515 69 6 123 1 0.966637 69 6 124 1 0.964077 70 6 71 6 1.348839 70 6 75 6 1.314830 70 6 78 7 -0.149548 71 6 125 1 0.958278 72 6 73 8 1.087569 72 6 74 6 1.372279 74 6 75 6 1.398952 74 6 126 1 1.006318 75 6 127 1 0.996592 76 7 77 7 0.844386 78 7 79 7 0.844574 # ----------------------------------------------------------- $ 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: 2232 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 -3294.210370 # ----------------------------------------------------------- $ SCF_Electric_Properties description: The SCF Calculated Electric Properties geom. index: 1 prop. index: 1 Filename : M4camb3lyposmdfreqs.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) : 0.0002426508 Electronic Contribution: 0 0 -0.000050 1 -0.000632 2 -0.000174 Nuclear Contribution: 0 0 0.000074 1 0.000724 2 0.000183 Total Dipole moment: 0 0 0.000024 1 0.000092 2 0.000009 # ----------------------------------------------------------- $ Hessian description: Details about the Hessian geom. index: 1 prop. index: 1 Normal modes: Number of Rows: 396 Number of Columns: 396 0 1 2 3 4 5 0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 1 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 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Thermochemistry energies geom. index: 1 prop. index: 1 Temperature (Kelvin) : 298.1500000000 Pressure (atm) : 1.0000000000 Total Mass (AMU) : 1037.2320000000 Spin Degeneracy : 1.0000000000 Electronic Energy (Hartree) : -3294.2103700393 Translational Energy (Hartree) : 0.0014162714 Rotational Energy (Hartree) : 0.0014162714 Vibrational Energy (Hartree) : 0.0597735362 Number of frequencies : 396 Scaling Factor for frequencies : 1.0000000000 Vibrational frequencies : 0 0 0.000000 1 0.000000 2 0.000000 3 0.000000 4 0.000000 5 0.000000 6 13.547685 7 16.381687 8 17.840807 9 21.804289 10 26.528823 11 34.056004 12 42.941348 13 44.515133 14 44.667114 15 49.039545 16 49.104658 17 52.181909 18 52.912361 19 55.615416 20 56.142719 21 56.469216 22 63.209123 23 63.673801 24 69.129924 25 71.094321 26 76.580428 27 80.677153 28 92.311297 29 103.005990 30 109.467142 31 111.443489 32 113.074033 33 115.567446 34 118.145679 35 123.746288 36 135.217193 37 139.744845 38 143.300605 39 149.601499 40 162.089608 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178 964.461203 179 967.380703 180 973.782863 181 980.229198 182 990.658096 183 991.214919 184 1001.946573 185 1001.988118 186 1002.002180 187 1002.099290 188 1005.125825 189 1005.158739 190 1005.395187 191 1005.426036 192 1018.892690 193 1018.951706 194 1018.978531 195 1019.000906 196 1021.989531 197 1023.528551 198 1033.891740 199 1033.906381 200 1034.554736 201 1034.570756 202 1040.582474 203 1040.858686 204 1045.486640 205 1045.788138 206 1047.731698 207 1047.797522 208 1064.741932 209 1064.975475 210 1065.715931 211 1066.300245 212 1068.498627 213 1071.660440 214 1099.951000 215 1100.218006 216 1100.887204 217 1101.442693 218 1111.739399 219 1111.753454 220 1111.952203 221 1111.988929 222 1118.222554 223 1118.410896 224 1125.923884 225 1125.991384 226 1129.687511 227 1131.485744 228 1142.516988 229 1143.082737 230 1154.463225 231 1155.564439 232 1169.845133 233 1170.790052 234 1180.922292 235 1180.926225 236 1181.007257 237 1181.007444 238 1188.235870 239 1188.435198 240 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1489.508171 303 1489.859997 304 1494.129792 305 1494.357915 306 1494.377503 307 1494.483653 308 1497.479299 309 1498.223711 310 1498.983384 311 1499.619154 312 1547.194035 313 1548.340708 314 1551.722525 315 1551.809961 316 1556.459234 317 1558.465010 318 1559.328788 319 1559.624069 320 1615.614102 321 1616.178295 322 1633.156791 323 1634.283131 324 1645.748473 325 1648.394654 326 1649.529596 327 1650.975746 328 1652.312328 329 1652.834596 330 1653.061988 331 1653.882115 332 1679.745030 333 1679.900666 334 1680.002283 335 1680.015088 336 1680.553432 337 1680.586862 338 1681.600593 339 1682.013197 340 1696.826925 341 1696.841398 342 1735.690665 343 1736.657208 344 3063.717542 345 3063.718521 346 3063.790498 347 3063.792958 348 3109.371546 349 3109.403606 350 3112.816681 351 3112.830286 352 3130.667617 353 3130.669716 354 3130.676565 355 3130.678619 356 3142.962068 357 3142.963465 358 3142.978087 359 3142.979091 360 3152.097083 361 3152.106260 362 3152.120763 363 3152.126440 364 3189.840675 365 3189.841188 366 3189.918785 367 3189.919246 368 3194.577910 369 3194.578673 370 3194.957252 371 3194.957910 372 3202.769620 373 3202.769841 374 3202.940605 375 3202.940784 376 3209.537212 377 3209.537854 378 3209.741338 379 3209.741988 380 3211.958694 381 3211.969896 382 3211.974374 383 3211.989060 384 3217.862422 385 3217.862645 386 3217.892592 387 3217.894607 388 3225.022521 389 3225.042660 390 3225.105494 391 3225.123696 392 3226.323273 393 3226.339053 394 3226.344919 395 3226.349360 Zero Point Energy (Hartree) : 1.0612960029 Inner Energy (Hartree) : -3293.0864679574 Enthalpy (Hartree) : -3293.0855237483 Electronic entropy : 0.0000000000 Rotational entropy : 0.0201430978 Vibrational entropy : 0.1063026163 Translational entropy : 0.0201430978 Entropy : 0.1486298144 Gibbs Energy (Hartree) : -3293.2341535627 Is Linear : false # ------------------------------------------------------------- ----------------------- !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 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