Bf3 Juli Property

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----------------------- !PROPERTIES! ------------------------

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------------------------ !PROPERTY! -------------------------
name: PAL_Flags
comment: The PAL Flags
geom. index: 1
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
comment: The SCF energy
geom. index: 1
prop. index: 1
SCF Energy: -1911.3628827907
------------------------ !PROPERTY! -------------------------
name: VdW_Correction
comment: The Van der Waals Correction
geom. index: 1
prop. index: 1
Van der Waals Correction: -0.0933125188
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 2
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 2
prop. index: 1
SCF Energy: -1911.3996824686
------------------------ !PROPERTY! -------------------------
geom. index: 2
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 3
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 3
prop. index: 1
SCF Energy: -1911.4137127853
------------------------ !PROPERTY! -------------------------
geom. index: 3
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 4
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 4
prop. index: 1
SCF Energy: -1911.4171060571
------------------------ !PROPERTY! -------------------------
geom. index: 4
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 5
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 5
prop. index: 1
SCF Energy: -1911.4189115248
------------------------ !PROPERTY! -------------------------
geom. index: 5
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 6
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 6
prop. index: 1
SCF Energy: -1911.4199766066
------------------------ !PROPERTY! -------------------------
geom. index: 6
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 7
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 7
prop. index: 1
SCF Energy: -1911.4208439130
------------------------ !PROPERTY! -------------------------
geom. index: 7
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 8
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 8
prop. index: 1
SCF Energy: -1911.4216310020
------------------------ !PROPERTY! -------------------------
geom. index: 8
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 9
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 9
prop. index: 1
SCF Energy: -1911.4223516661
------------------------ !PROPERTY! -------------------------
geom. index: 9
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 10
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 10
prop. index: 1
SCF Energy: -1911.4231458627
------------------------ !PROPERTY! -------------------------
geom. index: 10
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 11
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 11
prop. index: 1
SCF Energy: -1911.4240966783
------------------------ !PROPERTY! -------------------------
geom. index: 11
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 12
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 12
prop. index: 1
SCF Energy: -1911.4251418456
------------------------ !PROPERTY! -------------------------
geom. index: 12
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 13
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 13
prop. index: 1
SCF Energy: -1911.4260084652
------------------------ !PROPERTY! -------------------------
geom. index: 13
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 14
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 14
prop. index: 1
SCF Energy: -1911.4262503308
------------------------ !PROPERTY! -------------------------
geom. index: 14
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 15
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 15
prop. index: 1
SCF Energy: -1911.4281067911
------------------------ !PROPERTY! -------------------------
geom. index: 15
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 16
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 16
prop. index: 1
SCF Energy: -1911.4298050518
------------------------ !PROPERTY! -------------------------
geom. index: 16
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 17
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 17
prop. index: 1
SCF Energy: -1911.4315672359
------------------------ !PROPERTY! -------------------------
geom. index: 17
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 18
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 18
prop. index: 1
SCF Energy: -1911.4329778182
------------------------ !PROPERTY! -------------------------
geom. index: 18
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 19
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 19
prop. index: 1
SCF Energy: -1911.4338767804
------------------------ !PROPERTY! -------------------------
geom. index: 19
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 20
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 20
prop. index: 1
SCF Energy: -1911.4343111467
------------------------ !PROPERTY! -------------------------
geom. index: 20
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 21
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 21
prop. index: 1
SCF Energy: -1911.4346746251
------------------------ !PROPERTY! -------------------------
geom. index: 21
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 22
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 22
prop. index: 1
SCF Energy: -1911.4349848218
------------------------ !PROPERTY! -------------------------
geom. index: 22
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 23
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 23
prop. index: 1
SCF Energy: -1911.4353541824
------------------------ !PROPERTY! -------------------------
geom. index: 23
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 24
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 24
prop. index: 1
SCF Energy: -1911.4355047136
------------------------ !PROPERTY! -------------------------
geom. index: 24
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 25
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 25
prop. index: 1
SCF Energy: -1911.4357121984
------------------------ !PROPERTY! -------------------------
geom. index: 25
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 26
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 26
prop. index: 1
SCF Energy: -1911.4359696806
------------------------ !PROPERTY! -------------------------
geom. index: 26
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 27
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 27
prop. index: 1
SCF Energy: -1911.4360914653
------------------------ !PROPERTY! -------------------------
geom. index: 27
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 28
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 28
prop. index: 1
SCF Energy: -1911.4361711856
------------------------ !PROPERTY! -------------------------
geom. index: 28
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 29
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 29
prop. index: 1
SCF Energy: -1911.4362039031
------------------------ !PROPERTY! -------------------------
geom. index: 29
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 30
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 30
prop. index: 1
SCF Energy: -1911.4362155507
------------------------ !PROPERTY! -------------------------
geom. index: 30
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 31
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 31
prop. index: 1
SCF Energy: -1911.4362214199
------------------------ !PROPERTY! -------------------------
geom. index: 31
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 32
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 32
prop. index: 1
SCF Energy: -1911.4362237397
------------------------ !PROPERTY! -------------------------
geom. index: 32
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: PAL_Flags
geom. index: 33
prop. index: 1
Diskflag: 2
------------------------ !PROPERTY! -------------------------
name: SCF_Energy
geom. index: 33
prop. index: 1
SCF Energy: -1911.4362258569
------------------------ !PROPERTY! -------------------------
geom. index: 33
prop. index: 1
------------------------ !PROPERTY! -------------------------
name: SCF_Electric_Properties
comment: The SCF Calculated Electric Properties
geom. index: 33
prop. index: 1
Filename : Bf3_juli.scfp
Do Dipole Moment Calculation : 1
Do Quadrupole Moment Calculation : 0
Do Polarizability Calculation : 0
** Dipole moment part of electric properties **
Magnitude of dipole moment (Debye) : 15.0781822571
Electronic Contribution:
0 1 2
0 -31.313948 39.082686 -7.989342
Nuclear Contribution:
0 1 2
0 34.977910 -43.648633 8.947068
Total Dipole moment:
0 1 2
0 3.663962 -4.565947 0.957726
------------------------ !PROPERTY! -------------------------
name: THERMOCHEMISTRY_Energies
comment: The Thermochemistry energies
geom. index: 33
prop. index: 1
Temperature (Kelvin) : 298.1500000000
Pressure (atm) : 1.0000000000
Total Mass (AMU) : 574.4750000000
Spin Degeneracy : 1.0000000000
Electronic Energy (Hartree) : -1911.5312907658
Translational Energy (Hartree) : 0.0014162714
Rotational Energy (Hartree) : 0.0014162714
Vibrational Energy (Hartree) : 0.0341380993
Number of frequencies : 237
Scaling Factor for frequencies : 1.0000000000
Vibrational frequencies :
0 1 2 3 4 5
0 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000
6 7 8 9 10 11
0 -7.635263 6.087152 12.731063 15.848882 30.267161 32.500866
12 13 14 15 16 17
0 45.837697 60.783577 66.739544 70.852133 72.757865 89.282179
18 19 20 21 22 23
0 94.836879 100.322729 104.805763 105.599067 110.012599 110.614575
24 25 26 27 28 29
0 141.535910 142.185172 145.610536 147.336341 162.519527 186.013261
30 31 32 33 34 35
0 199.269729 200.264446 203.956732 213.007928 239.820894 255.672470
36 37 38 39 40 41
0 258.564036 294.630847 298.353241 321.495724 322.179523 325.922634
42 43 44 45 46 47
0 332.235649 339.652195 349.361559 351.349862 362.838225 367.471083
48 49 50 51 52 53
0 386.108534 406.579092 408.041090 418.730643 419.139872 424.680365
54 55 56 57 58 59
0 425.435932 449.936208 458.091282 506.543231 512.248009 518.853295
60 61 62 63 64 65
0 525.589272 528.683346 530.834869 541.423025 545.457242 546.346036
66 67 68 69 70 71
0 574.713574 576.626368 584.700297 616.075202 637.589411 659.822672
72 73 74 75 76 77
0 674.678315 676.168944 683.659383 708.416335 722.329813 729.871341
78 79 80 81 82 83
0 742.508682 765.366416 776.460223 783.806283 800.472316 818.245393
84 85 86 87 88 89
0 839.875998 842.153648 868.944543 869.319105 874.383061 874.848367
90 91 92 93 94 95
0 889.870749 897.874888 898.451546 903.882991 907.084061 920.417121
96 97 98 99 100 101
0 920.527083 937.680593 938.800014 947.681161 948.573537 971.390125
102 103 104 105 106 107
0 971.444033 1015.560494 1018.101335 1026.132520 1039.892776 1043.017807
108 109 110 111 112 113
0 1045.547385 1049.076459 1058.187091 1084.709839 1085.050433 1089.254260
114 115 116 117 118 119
0 1089.433121 1092.751977 1092.994095 1095.054324 1095.202582 1124.006846
120 121 122 123 124 125
0 1125.197701 1142.782385 1173.200396 1173.318576 1176.152281 1176.330316
126 127 128 129 130 131
0 1195.807888 1196.192572 1199.891448 1201.589958 1206.524339 1209.846982
132 133 134 135 136 137
0 1210.031206 1233.085632 1234.343066 1238.044774 1238.562048 1255.341622
138 139 140 141 142 143
0 1255.732801 1259.897095 1260.309762 1276.745660 1277.934718 1292.254059
144 145 146 147 148 149
0 1293.107889 1293.221833 1302.208855 1303.058801 1312.214253 1314.985250
150 151 152 153 154 155
0 1336.945914 1340.059124 1349.740976 1350.274309 1363.174810 1366.003536
156 157 158 159 160 161
0 1371.968051 1372.610849 1384.726388 1385.483010 1385.836303 1386.062078
162 163 164 165 166 167
0 1391.881857 1393.862993 1413.002418 1413.172239 1429.111109 1438.981405
168 169 170 171 172 173
0 1446.128263 1446.550524 1449.457873 1450.024337 1454.293823 1456.533429
174 175 176 177 178 179
0 1457.539453 1458.284523 1458.906489 1460.672100 1461.675817 1462.370590
180 181 182 183 184 185
0 1471.981031 1474.810361 1475.963153 1478.002125 1478.445088 1482.396468
186 187 188 189 190 191
0 1489.553234 1500.124329 1531.034972 1532.264519 1571.872382 1572.952439
192 193 194 195 196 197
0 1595.874024 1632.259329 1634.694409 1635.920267 1687.021562 1688.500204
198 199 200 201 202 203
0 1710.122201 1714.359645 2980.230065 2981.477650 2984.548252 2985.259334
204 205 206 207 208 209
0 3030.870728 3032.537708 3039.038777 3039.833478 3040.092179 3041.506947
210 211 212 213 214 215
0 3069.573751 3071.456517 3071.480865 3074.848409 3095.115558 3096.572714
216 217 218 219 220 221
0 3097.595386 3100.626496 3113.456072 3113.920489 3117.159836 3118.461367
222 223 224 225 226 227
0 3133.961106 3134.247799 3135.029022 3137.520161 3138.647684 3139.149726
228 229 230 231 232 233
0 3167.781589 3173.728636 3179.025044 3180.891156 3186.415935 3188.324681
234 235 236
0 3257.969202 3261.029133 3277.523637
Zero Point Energy (Hartree) : 0.6594175412
Inner Energy (Hartree) : -1910.8349025825
Enthalpy (Hartree) : -1910.8339583734
Electronic entropy : 0.0000000000
Rotational entropy : 0.0188208710
Vibrational entropy : 0.0619103302
Translational entropy : 0.0188208710
Entropy : 0.1020784914
Gibbs Energy (Hartree) : -1910.9360368648
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----------------------- !GEOMETRIES! ------------------------
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------------------------ !GEOMETRY! -------------------------
Number of atoms: 79 Geometry Index: 1
Coordinates:
B -5.486779817000 3.919036075000 1.235993955500
O -5.882136626500 2.533812017200 1.114785579000
O -4.047258262100 4.040865349200 1.581875704700
C -5.048542597000 1.491213974600 1.293027597700
C -3.259597164900 3.105047372800 1.754203923300
C -3.739048949300 1.709390481700 1.612732045000
F -5.760044122100 4.572054566300 -0.033594736500
F -6.309011613100 4.527071333100 2.269251024700
H -3.027021438900 0.922627272300 1.767770129700
C -5.512268646700 -2.391772764600 1.074121954100
C -6.860678061800 -2.742178987000 0.760843203600
C -4.566681083700 -3.418065530000 1.242035904400
C -7.227172476600 -4.117809858900 0.667493157100
C -6.241228709100 -5.117053199100 0.832074491300
C -8.675740311900 -4.537948233200 0.438966149100
C -8.943845223800 -6.017038820000 0.768724203000
C -7.860306620000 -6.872943950000 0.138728658400
H -9.953692227200 -6.301289108100 0.402332188400
H -8.911760715500 -6.175522986000 1.869832843100
N -6.595533218400 -6.504421534100 0.747633897300
H -7.829157195700 -6.667088824800 -0.953991574600
H -8.070205385700 -7.955606666800 0.282260562300
H -9.361540300100 -3.943786975500 1.080438333100
H -8.927313019200 -4.359743419800 -0.625835402600
C -3.884271097300 -5.846286958500 1.253070339300
C -4.513321857100 -6.981481679700 2.048132125500
C -5.710050304800 -7.550013082300 1.259807570000
H -4.857618846900 -6.577150972900 3.026512139900
H -3.781772073900 -7.794137500500 2.245394823400
H -5.346544431700 -8.144096071200 0.393175140600
H -6.265415700900 -8.229329508000 1.942299484500
C -4.917162658000 -4.759785849200 1.104915172700
H -3.607579404300 -6.237629022500 0.249464709800
H -2.963337566900 -5.464355587400 1.744424738200
H -3.535424106400 -3.168620261300 1.466243209000
O -7.792548641500 -1.769430084100 0.605245221000
C -8.626884340200 -1.635013572500 -0.488005959800
H -8.516875326200 -0.608962688200 -0.894859783800
H -9.681799789200 -1.778342532000 -0.175668014800
H -8.361119205800 -2.335957928200 -1.306752457800
C -4.983719170800 -0.994980502100 1.236993113100
C -5.667244485100 0.152196084400 1.114552258300
H -3.936781548700 -0.920574119700 1.476242172900
H -6.720887240900 0.162606880600 0.872074265800
C 0.614872801200 2.805603546100 2.713138721500
C 1.206363620300 4.109519560900 2.801689073900
C 1.407969886900 1.676755096600 2.975204533200
C 2.603508308500 4.224301527100 3.143256547300
C 3.344379588100 3.048892054000 3.435544059200
C 3.333487088100 5.566242611900 3.219321866100
C 4.865983164800 5.454850615400 3.301333959800
C 5.240315656300 4.396706661100 4.311100436200
H 5.297719841100 6.444872243300 3.563356464400
H 5.279938589400 5.142639164200 2.315852065100
N 4.723454359900 3.133297118300 3.825102727400
H 4.774955322000 4.647679860600 5.289836605200
H 6.342754010500 4.349215092800 4.450881094200
H 3.176940642300 6.167760824200 2.308018393100
H 2.957057760600 6.102488357300 4.115405283700
C 3.551610708600 0.563372164700 3.677491635200
C 4.946183979500 0.753582621000 3.099900939700
C 5.606155355900 1.968323854400 3.777315175100
H 4.854650056800 0.928276819800 2.004325413300
H 5.578277801000 -0.146401464900 3.258073410600
H 5.887666118300 1.709892615200 4.821562310300
H 6.533578039900 2.206649513900 3.212777889400
C 2.741613044500 1.790881844400 3.347473714700
H 3.641573315800 0.460411726600 4.781278511700
H 3.070743059400 -0.356596492300 3.279883444400
H 0.970547103900 0.686406166800 2.916965915800
O 0.401800342500 5.178467967800 2.547476614500
C 0.627829401200 6.534477615400 2.476067411300
H -0.343179639800 7.036686361900 2.287018477000
H 1.272384581100 6.779408261500 1.610181310800
H 1.008644392300 6.927356007500 3.437753651300
C -0.833242556600 2.517991504100 2.352314619900
C -1.820178907700 3.414984696000 2.105480819200
H -1.600121057500 4.442415956900 2.160880700100
H -1.083317263500 1.477807249200 2.297847307700
------------------------ !GEOMETRY! -------------------------
Coordinates:
B -5.438293715340 3.860626857176 1.259671414096
O -5.814765563046 2.465934829904 1.143868042577
O -4.004815559332 3.999523046554 1.604213290314
C -4.980433520002 1.457579417449 1.324011788709
C -3.206942272794 3.043916265099 1.779507449147
C -3.662673481785 1.683570739351 1.645782947589
F -5.680097485285 4.501035697338 0.028000357219
F -6.215802403871 4.459772684836 2.270525200253
H -2.944851460775 0.888814270659 1.802333053744
C -5.437429500545 -2.389096185101 1.103641830115
C -6.776706512825 -2.718172940213 0.784284019797
C -4.513013847445 -3.433541817797 1.269732824276
C -7.175684130558 -4.068151665235 0.682871590249
C -6.213376565384 -5.091760753533 0.845111454807
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Bf3 Juli Property

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----------------------- !PROPERTIES! ------------------------

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