Spartan Properties Archive 117 PROP STRING INITIAL_KEYWORDS 4 BEGIN "OPT" "HF" "3-21G(*)" "FREQ" END PROP STRING CALCULATION_VERSION = " 129c_" PROP STRING CALCULATION_TARGET = "x86/Darwin" PROP STRING CALCULATION_CPUTARGET = "P4" PROP STRING CALC_MACHINEHOSTNAME = "ngmac.ch.liv.ac.uk" PROP STRING CALC_START_TIMESTAMP = "Wed Nov 7 15:39:55 2007" PROP STRING CALC_START_TIMESTAMP2 = "2007-11-07 15:39:55.374" PROP STRING CALCULATION_EXE_PATH = "/Applications/Spartan 06.app/Contents/SharedSupport/P4" PROP STRING CALCULATION_EXE_TIME = "2007-10-31 01:12" PROP VALUE ORIGINAL_ATOM_COUNT = 12.00000000 PROP VALUE:BYATOM ORIGINAL_COORDS 12 3 BEGIN 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 1.0756060 0.0000000 0.0000000 3.8479670 0.0000000 -1.2004680 1.7686970 0.0000000 1.2004670 1.7686960 0.0000000 1.2004680 3.1548770 0.0000000 -1.2004670 3.1548770 0.0000000 -2.1319700 1.2308940 0.0000000 2.1319690 1.2308930 0.0000000 2.1319700 3.6926800 0.0000000 -2.1319690 3.6926810 0.0000000 0.0000000 4.9235740 END PROP VALUE SCF_ITERS = 2.000000000 PROP VALUE SCF_CTIME = 0.08154000000 PROP VALUE CORR_ENERGIES 1 BEGIN -229.4194454 END PROP VALUE QC0_TIME = 1.460000000 PROP VALUE DIPDERIV 36 3 BEGIN -0.1071262 -8.3424938E-15 -1.3629933E-16 1.9843829E-14 0.077591243 -8.2607850E-17 -2.2351271E-16 1.4123825E-16 0.1556630 0.1384720 1.6422974E-13 2.8203273E-16 1.6202317E-14 -0.1089375 1.2872512E-15 3.5790912E-15 -1.7057185E-15 -0.1556630 0.1384720 -2.9476421E-14 -5.1608453E-16 3.3417713E-14 -0.1089375 2.2863470E-16 7.7718220E-16 -7.4876959E-16 -0.1556630 -0.047084888 0.1071314 1.0107516E-15 0.1071310 0.076619813 -1.5740616E-15 2.4331893E-15 5.0516229E-15 -0.1556630 -0.047084888 -0.1071314 -1.5056702E-15 -0.1071310 0.076619813 9.5573524E-17 -3.8098789E-15 3.7317881E-16 -0.1556630 -0.047084888 0.1071314 2.2519138E-15 0.1071310 0.076619813 3.5442664E-16 3.9456235E-15 -9.4775813E-16 -0.1556630 -0.047084888 -0.1071314 -9.7114015E-16 -0.1071310 0.076619813 9.1668474E-16 9.5218847E-16 -5.5222276E-15 -0.1556630 0.031411982 -0.079985023 -1.6671757E-17 -0.079985125 -0.060946697 -1.9402252E-16 -2.2338733E-15 -2.1620279E-15 0.1556630 0.031411982 0.079985023 2.0872895E-16 0.079985125 -0.060946697 -2.2818328E-16 -2.1201042E-15 2.4720966E-15 0.1556630 0.031411982 -0.079985023 -5.3332354E-16 -0.079985125 -0.060946697 -9.1323597E-16 -1.0934323E-15 2.3468899E-17 0.1556630 0.031411982 0.079985023 -1.3451666E-17 0.079985125 -0.060946697 1.5727956E-16 -2.2783098E-15 2.8966928E-15 0.1556630 -0.1071262 -3.8278660E-15 -6.0785802E-17 -7.3129253E-15 0.077591243 -4.7739063E-17 7.1836618E-17 1.2820340E-16 0.1556630 END PROP VALUE IR_INTENS0 30 BEGIN 5.1442878E-13 5.9366315E-23 7.1361965E-24 1.4391188E-24 152.4811617 1.0340172E-20 1.8538721E-24 1.9878012E-25 1.6700655E-22 3.6475243 3.6475712 4.1204283E-11 1.5045685E-12 2.4299569E-23 6.1064253E-24 7.2950212E-12 9.0304183E-23 6.5182539E-23 1.1092127E-11 1.1613944E-23 15.9951608 15.9951340 2.1060016E-22 5.4143914E-22 1.7906387E-09 1.2131581E-21 4.5807475E-21 38.7103448 38.7104361 6.0874977E-21 END PROP VALUE GX_ZPVE = 68.27744853 PROP VALUE GX_THERMO 5 BEGIN 68.2774485 69.0064013 0.8888115 0.8888115 0.5925410 END PROP VALUE MULTI_STEP_ENERGIES 4 BEGIN 2001.0000000 -229.4194454 2002.0000000 -229.4194454 END PROP VALUE QC2_TIME = 11.12000000 PROP VALUE SOLV_SM54_A = -0.7020191068 PROP VALUE SOLV_CORRECTION = -0.7020191068 PROP VALUE BE_TIME_SE_MIN = 0.000000000 PROP VALUE PROP_KEYWORDS = 0.000000000 PROP VALUE PROP_ISOTOPES 0 2 BEGIN END PROP VALUE PRUNE_VERBOSE = -1.000000000 PROP STRING SYM_STRING = "D6h" PROP VALUE E_KCAL = -143962.8953 PROP STRING DO_QSAR = "STARTED" PROP VALUE:BYATOM ATOMIC_CPK_VOLUME 12 BEGIN 1.4450940 14.9365853 14.9365854 14.9365853 14.9365853 14.9365853 14.9365853 1.4450941 1.4450941 1.4450941 1.4450941 1.4450940 END PROP VALUE:BYATOM ATOMIC_CPK_AREA 12 BEGIN 5.1907800 13.8053635 13.8053635 13.8053633 13.8053633 13.8053633 13.8053633 5.1907802 5.1907802 5.1907802 5.1907802 5.1907800 END PROP VALUE CPKVOLUME = 98.29007624 PROP VALUE CPKAREA = 113.9768609 PROP VALUE OVALITY = 1.106605408 PROP VALUE WEIGHT = 78.11400000 PROP VALUE HOMO_N = 21.00000000 PROP VALUE E_HOMO = -0.3390031571 PROP VALUE E_LUMO = 0.1512492256 PROP VALUE TOT_ELECTRONEG = 0.09387696575 PROP VALUE TOT_HARDNESS = 0.2451261914 PROP VALUE EST_POLARIZ = 46.21649381 PROP VALUE LogP_GC = 2.034000000 PROP VALUE MO_ENERGY 66 BEGIN -11.1754771 -11.1752472 -11.1752472 -11.1750314 -11.1750314 -11.1744668 -1.1573945 -1.0165187 -1.0165187 -0.8256314 -0.8256314 -0.7199157 -0.6394553 -0.6249545 -0.5927995 -0.5927995 -0.5084908 -0.4914289 -0.4914289 -0.3390032 -0.3390032 0.1512492 0.1512492 0.2573532 0.3244979 0.3244979 0.3720433 0.3720433 0.3755049 0.3756596 0.5085581 0.5085581 0.5243352 0.5243352 0.8134606 0.8351897 0.8703258 0.9068756 0.9555416 1.0075726 1.0075726 1.0537086 1.0537086 1.0886183 1.0886183 1.1079443 1.1079443 1.1365396 1.1787794 1.2904424 1.3163275 1.3163275 1.4150538 1.4150538 1.4241373 1.5581629 1.5581629 1.5974361 1.7231761 1.7331502 1.7331502 1.8123605 1.8123605 2.1726545 2.1726545 2.7750944 END DIPOLE -2.1528784E-10 -1.7882520E-10 0.0000000 PROP VALUE DIPOLE_VEC 3 BEGIN -2.1528784E-10 -1.7882520E-10 0.0000000 END PROP VALUE DIPOLE_MAG = 2.798701588E-10 PROP VALUE Q_MINUS_MUL = -0.2393064383 PROP VALUE Q_PLUS_MUL = 0.2393064580 MULLIKEN 0.23930646 -0.23930644 -0.23930644 -0.23930644 -0.23930644 -0.23930644 -0.23930644 0.23930646 0.23930646 0.23930646 0.23930646 0.23930646 PROP VALUE:BYATOM MULCHARGES 12 BEGIN 0.2393065 -0.2393064 -0.2393064 -0.2393064 -0.2393064 -0.2393064 -0.2393064 0.2393065 0.2393065 0.2393065 0.2393065 0.2393065 END PROP VALUE Q_MINUS_NAO = -0.2393999120 PROP VALUE Q_PLUS_NAO = 0.2393999310 NPA 0.23939993 -0.23939991 -0.23939991 -0.23939991 -0.23939991 -0.23939991 -0.23939991 0.23939993 0.23939993 0.23939993 0.23939993 0.23939993 PROP VALUE:BYATOM NATCHARGES 12 BEGIN 0.2393999 -0.2393999 -0.2393999 -0.2393999 -0.2393999 -0.2393999 -0.2393999 0.2393999 0.2393999 0.2393999 0.2393999 0.2393999 END PROP VALUE CHELP_INFO = 1025.501000 PROP VALUE Q1_POINTS = 66.00000000 PROP VALUE Q1_COORDS 66 3 BEGIN 4.6424866 0.0000000 -0.0000000 2.7164320 0.0000000 -0.0000000 2.5164320 0.0000000 -0.0000000 2.6164320 0.1000000 -0.0000000 2.6164320 -0.1000000 -0.0000000 2.6164320 0.0000000 0.1000000 2.6164320 0.0000000 -0.1000000 2.5586970 -0.057735026 -0.057735026 2.6741670 0.057735026 -0.057735026 2.6741670 -0.057735026 0.057735026 2.5586970 0.057735026 0.057735026 -2.5164320 0.0000000 0.0000000 -2.7164320 0.0000000 0.0000000 -2.6164320 0.1000000 0.0000000 -2.6164320 -0.1000000 0.0000000 -2.6164320 0.0000000 0.1000000 -2.6164320 0.0000000 -0.1000000 -2.6741670 -0.057735026 -0.057735026 -2.5586970 0.057735026 -0.057735026 -2.5586970 -0.057735026 0.057735026 -2.6741670 0.057735026 0.057735026 1.4082160 2.2658965 0.0000000 1.2082160 2.2658965 0.0000000 1.3082160 2.3658965 0.0000000 1.3082160 2.1658965 0.0000000 1.3082160 2.2658965 0.1000000 1.3082160 2.2658965 -0.1000000 1.2504810 2.2081615 -0.057735026 1.3659510 2.3236315 -0.057735026 1.3659510 2.2081615 0.057735026 1.2504810 2.3236315 0.057735026 1.4082160 -2.2658965 -0.0000000 1.2082160 -2.2658965 -0.0000000 1.3082160 -2.1658965 -0.0000000 1.3082160 -2.3658965 -0.0000000 1.3082160 -2.2658965 0.1000000 1.3082160 -2.2658965 -0.1000000 1.2504810 -2.3236315 -0.057735026 1.3659510 -2.2081615 -0.057735026 1.3659510 -2.3236315 0.057735026 1.2504810 -2.2081615 0.057735026 -1.2082160 -2.2658965 -0.0000000 -1.4082160 -2.2658965 -0.0000000 -1.3082160 -2.1658965 -0.0000000 -1.3082160 -2.3658965 -0.0000000 -1.3082160 -2.2658965 0.1000000 -1.3082160 -2.2658965 -0.1000000 -1.3659510 -2.3236315 -0.057735026 -1.2504810 -2.2081615 -0.057735026 -1.2504810 -2.3236315 0.057735026 -1.3659510 -2.2081615 0.057735026 -1.2082160 2.2658965 0.0000000 -1.4082160 2.2658965 0.0000000 -1.3082160 2.3658965 0.0000000 -1.3082160 2.1658965 0.0000000 -1.3082160 2.2658965 0.1000000 -1.3082160 2.2658965 -0.1000000 -1.3659510 2.2081615 -0.057735026 -1.2504810 2.3236315 -0.057735026 -1.2504810 2.2081615 0.057735026 -1.3659510 2.3236315 0.057735026 2.3212433 4.0205113 0.0000000 2.3212433 -4.0205113 -0.0000000 -2.3212433 -4.0205113 -0.0000000 -2.3212433 4.0205113 0.0000000 -4.6424866 0.0000000 0.0000000 END PROP VALUE Q1_CHARGES 66 BEGIN 0.1923004 6.1918790 7.6318299 3.3068602 3.3068602 -10.2965234 -10.2965234 0.2205999 -0.2469835 -0.2469835 0.2205999 7.6318299 6.1918790 3.3068602 3.3068602 -10.2965234 -10.2965234 -0.2469835 0.2205999 0.2205999 -0.2469835 4.0249244 4.1683364 5.6207589 6.6310527 -9.6142816 -10.9507978 1.3380662 -0.1622958 -0.5929729 -0.6488355 4.0249244 4.1683364 6.6310527 5.6207589 -10.9507978 -9.6142816 -0.6488355 -0.5929729 -0.1622958 1.3380662 4.1683364 4.0249244 6.6310527 5.6207589 -9.6142816 -10.9507978 -0.1622958 1.3380662 -0.6488355 -0.5929729 4.1683364 4.0249244 5.6207589 6.6310527 -10.9507978 -9.6142816 -0.5929729 -0.6488355 1.3380662 -0.1622958 0.1940871 0.1940871 0.1940871 0.1940871 0.1923004 END PROP VALUE Q1_RMS = 1.265513398 PROP VALUE Q1_PRMS = 0.8568727188 PROP VALUE:BYATOM Q1_ATOMIC_MM 12 10 BEGIN 0.1923004 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 -0.2083848 -0.5031512 -3.3574093E-12 -1.9877987E-14 0.5598034 0.2689200 -0.8287234 -5.5219388E-15 -6.8204517E-14 0.012576277 -0.2083848 0.5031512 -3.5945564E-12 6.9063773E-14 0.5598034 0.2689200 -0.8287234 -3.2456700E-13 -1.5135729E-13 -0.012576277 -0.1860449 -0.2483886 -0.4850851 -0.015063392 0.3321669 0.4959071 -0.8280739 0.032512000 0.020928366 0.019425868 -0.1860449 -0.2483886 0.4850851 0.015063392 0.3321669 0.4959071 -0.8280739 -0.032512000 -0.020928366 0.019425868 -0.1860449 0.2483886 0.4850851 -0.015063392 0.3321669 0.4959071 -0.8280739 0.032512000 -0.020928366 -0.019425868 -0.1860449 0.2483886 -0.4850851 0.015063392 0.3321669 0.4959071 -0.8280739 -0.032512000 0.020928366 -0.019425868 0.1940871 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1940871 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1940871 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1940871 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.1923004 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 0.0000000 END CHELP 0.14352870 -0.14526465 -0.14526465 -0.14225382 -0.14225382 -0.14225382 -0.14225382 0.14312180 0.14312180 0.14312180 0.14312180 0.14352870 PROP VALUE:BYATOM ESPCHARGES 12 BEGIN 0.1435287 -0.1452646 -0.1452646 -0.1422538 -0.1422538 -0.1422538 -0.1422538 0.1431218 0.1431218 0.1431218 0.1431218 0.1435287 END PROP VALUE CHELP_RMS = 2.681279754 PROP VALUE CHELP_PRMS = 2.681279754 PROP VALUE IR_INTENS 30 BEGIN 7.6089809E-16 2.6319809E-28 7.3793466E-19 1.0540469E-14 152.4819435 1.1295591E-11 1.5119385E-27 4.5736608E-27 4.3616643E-25 3.6475460 3.6475025 2.2533572E-11 1.3539946E-26 1.1152073E-26 2.8380920E-16 1.6762181E-11 3.1789904E-28 1.1650570E-15 9.4044382E-12 1.1138288E-25 15.9952539 15.9952685 6.6032532E-26 1.4846462E-25 3.0639538E-12 7.2335938E-27 2.1238200E-25 38.7105924 38.7105052 8.4094925E-26 END PROP VALUE THERMO_INFO = 11298.14999 PROP VALUE THERMO_TEMP = 298.1499939 PROP VALUE THERMO_PRESS = 1.000000000 PROP VALUE THERMO 10 BEGIN 68.2775628 52.6332720 0.8887221 0.8887221 0.7286845 0.038979064 0.020668455 0.0032164795 2.9807885 2.9807885 END PROP VALUE ZEROPOINT = 68.27756279 PROP VALUE G_THERMO = 52.63327204 PROP VALUE H_TRAN = 0.8887220600 PROP VALUE H_ROT = 0.8887220600 PROP VALUE H_VIB = 0.7286845045 PROP VALUE H_TOT = 71.37617279 PROP VALUE S_TRAN = 0.03897906426 PROP VALUE S_ROT = 0.02066845467 PROP VALUE S_VIB = 0.003216479512 PROP VALUE S_TOT = 0.06286399844 PROP VALUE C_TRAN = 2.980788456 PROP VALUE C_ROT = 2.980788456 PROP VALUE C_VIB = 8.872066290 PROP VALUE C_TOT = 14.83364320 PROP VALUE G_THERMO_0 = 52.63327204 PROP VALUE H_TRAN_0 = 0.8887220600 PROP VALUE H_ROT_0 = 0.8887220600 PROP VALUE H_VIB_0 = 0.7286845045 PROP VALUE H_TOT_0 = 71.37617279 PROP VALUE S_TRAN_0 = 0.03897906426 PROP VALUE S_ROT_0 = 0.02066845467 PROP VALUE S_VIB_0 = 0.003216479512 PROP VALUE S_TOT_0 = 0.06286399844 PROP VALUE C_TRAN_0 = 2.980788456 PROP VALUE C_ROT_0 = 2.980788456 PROP VALUE C_VIB_0 = 8.872066290 PROP VALUE C_TOT_0 = 14.83364320 PROP VALUE MIN_VIBRATIONS = 0.000000000 PROP VALUE FREQ_SCALE = 1.000000000 PROP VALUE FREQ_QUALITY = 1.000000000 VIBFREQ 30 466.32 E2u 466.32 E2u 698.36 E2g 698.36 E2g 784.74 A2u 819.82 B2g 995.43 E1g 995.43 E1g 1078.30 A1g 1136.81 E1u 1136.81 E1u 1148.03 B1u 1156.64 E2u 1156.64 E2u 1200.33 B2g 1234.87 B2u 1323.21 E2g 1323.21 E2g 1365.74 B2u 1544.19 A2g 1658.22 E1u 1658.22 E1u 1763.81 E2g 1763.81 E2g 3344.67 B1u 3354.64 E2g 3354.64 E2g 3372.94 E1u 3372.94 E1u 3387.39 A1g -0.0000 0.0000 0.2573 0.0000 0.0000 0.1117 -0.0000 0.0000 0.1117 -0.0000 -0.0000 0.0152 0.0000 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-0.0000 -0.1938 0.3356 -0.0000 -0.3875 0.0000 -0.0000 PROP STRING FREQ_LAB 30 BEGIN "E2u" "E2u" "E2g" "E2g" "A2u" "B2g" "E1g" "E1g" "A1g" "E1u" "E1u" "B1u" "E2u" "E2u" "B2g" "B2u" "E2g" "E2g" "B2u" "A2g" "E1u" "E1u" "E2g" "E2g" "B1u" "E2g" "E2g" "E1u" "E1u" "A1g" END PROP VALUE FREQ_VAL 30 BEGIN 466.3186636 466.3186636 698.3641973 698.3641973 784.7444801 819.8151793 995.4325637 995.4325637 1078.3027963 1136.8050238 1136.8050238 1148.0338801 1156.6357490 1156.6357490 1200.3328522 1234.8749374 1323.2147730 1323.2147730 1365.7372377 1544.1910629 1658.2240532 1658.2240532 1763.8127019 1763.8127019 3344.6715141 3354.6363910 3354.6363910 3372.9404166 3372.9404166 3387.3880964 END PROP VALUE MOMENT_I_cm 3 BEGIN 0.1931896 0.1931896 0.0965948 END PROP VALUE MOMENT_I 3 BEGIN 87.2596347 87.2596398 174.5192744 END PROP VALUE TOTAL_MASS = 78.04695000 PROP VALUE TOTAL_WALL_TIME = 0.2822