Orca 5.0.4 RELEASE 1 2 3 4 5 8s4p1d 10s7p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s3p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F Si C C C C C C O H H H H H 1 2 3 3 3 3 3 3 4 5 5 5 5 5 135.1475032 AuxInfo=1/0/N:6,5,7,4,8,3,1,9,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:14nFSi3C3C3C3C3C3C3O1HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;/rC:3.1681,1.4289,-.089;2.5977,-.0569,-.2472;.7782,.0111,-.0697;.0849,-1.2031,-.0543;-1.2938,-1.217,.0754;-1.9899,-.0209,.1798;-1.3114,1.19,.1605;.0684,1.2084,.0412;3.4344,-1.2914,-.4952;.6286,-2.1353,-.1422;-1.8257,-2.1588,.0934;-3.0677,-.032,.2769;-1.8595,2.1192,.2396;.5876,2.1578,.0311; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 498 RIJ-ON(X) (HFX calculated with O(N)) on functions 498 RIJ-COSX (HFX calculated with COS-X)) on IntName C6FH5OSi_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 148 ENuc 476.2298414576 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 4.826e-04 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.017 sec Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 498 RIJ-ON(X) (HFX calculated with O(N)) on functions 498 RIJ-COSX (HFX calculated with COS-X)) on IntName C6FH5OSi_opt_orca HFTyp RHF Charge 0 Mult 1 NEL 72 Dim 148 ENuc 476.2720938595 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-05 Converg. threshold II (energy diff.) 1.000e-08 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF on SOSCFMaxIt 150 SOSCFStart 0.003300 CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 250 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 2.500e-11 Eh TCut 2.500e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-08 Eh 1-El. energy change 1.000e-05 Eh TolG 1.000e-05 TolX 1.000e-05 TolErr 5.000e-07 Smallest eigenvalue 4.825e-04 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.002 sec Total time needed 0.006 sec 9 14 6 6 6 6 6 6 8 1 1 1 1 1 135.1475032 AuxInfo=1/0/N:6,5,7,4,8,3,1,9,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:14nFSi3C3C3C3C3C3C3O1HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;/rC:3.1681,1.4289,-.089;2.5977,-.0569,-.2472;.7782,.0111,-.0697;.0849,-1.2031,-.0543;-1.2938,-1.217,.0754;-1.9899,-.0209,.1798;-1.3114,1.19,.1605;.0684,1.2084,.0412;3.4344,-1.2914,-.4952;.6286,-2.1353,-.1422;-1.8257,-2.1588,.0934;-3.0677,-.032,.2769;-1.8595,2.1192,.2396;.5876,2.1578,.0311; 0 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 135.1475032 AuxInfo=1/0/N:6,5,7,4,8,3,1,9,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:14nFSi3C3C3C3C3C3C3O1HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;/rC:3.1654,1.4314,-.101;2.5977,-.0566,-.2471;.7783,.0103,-.0686;.0847,-1.2035,-.0548;-1.2941,-1.217,.074;-1.9898,-.0208,.1793;-1.3109,1.1899,.162;.069,1.2079,.0434;3.4358,-1.2918,-.4864;.6279,-2.1359,-.1436;-1.8264,-2.1585,.0906;-3.0677,-.0316,.2756;-1.8586,2.1193,.2419;.5887,2.157,.0348; 135.1475032 AuxInfo=1/0/N:6,5,7,4,8,3,1,9,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:14nFSi3C3C3C3C3C3C3O1HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;/rC:3.1653,1.4304,-.09;2.5973,-.056,-.251;.7781,.0101,-.0705;.0846,-1.2037,-.0552;-1.294,-1.217,.0751;-1.9897,-.0208,.1801;-1.3108,1.19,.161;.069,1.2079,.0411;3.4358,-1.291,-.4896;.6277,-2.1362,-.1435;-1.8263,-2.1585,.0931;-3.0674,-.0316,.2775;-1.8584,2.1194,.2407;.5887,2.157,.0314; 135.1475032 AuxInfo=1/0/N:6,5,7,4,8,3,1,9,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:14nFSi3C3C3C3C3C3C3O1HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;/rC:3.1653,1.4283,-.0694;2.5979,-.0566,-.2435;.7784,.0091,-.0679;.0848,-1.2045,-.0507;-1.294,-1.2171,.0779;-1.9896,-.0205,.1787;-1.3107,1.1901,.157;.0694,1.2074,.039;3.4335,-1.2857,-.5201;.6278,-2.1373,-.1349;-1.8265,-2.1584,.0985;-3.0675,-.0311,.275;-1.8581,2.1199,.2333;.5893,2.1564,.0274; 135.1475032 AuxInfo=1/0/N:6,5,7,4,8,3,1,9,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:14nFSi3C3C3C3C3C3C3O1HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;/rC:3.1641,1.4316,-.0958;2.5977,-.0563,-.2472;.7783,.0096,-.0688;.0845,-1.204,-.0545;-1.2942,-1.217,.0746;-1.9897,-.0207,.1794;-1.3106,1.1899,.1613;.0693,1.2075,.0424;3.436,-1.2905,-.4906;.6275,-2.1366,-.1426;-1.8268,-2.1584,.0919;-3.0675,-.0314,.2759;-1.858,2.1195,.2408;.5892,2.1566,.0335; 135.1475032 AuxInfo=1/0/N:6,5,7,4,8,3,1,9,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:14nFSi3C3C3C3C3C3C3O1HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;/rC:3.164,1.4312,-.0907;2.5977,-.0561,-.2478;.7783,.0095,-.0691;.0845,-1.2041,-.0541;-1.2942,-1.2171,.0752;-1.9897,-.0206,.1795;-1.3105,1.19,.1606;.0694,1.2075,.0417;3.4358,-1.2898,-.4945;.6275,-2.1368,-.1418;-1.8268,-2.1584,.0931;-3.0675,-.0313,.2761;-1.8579,2.1196,.2397;.5893,2.1565,.0322; -695.063995773913 -695.064015859366 -695.064000550674 -695.063945372271 -695.064010388633 -695.064003061657 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F Si C C C C C C O H H H H H -0.222849 0.680394 -0.220220 -0.095545 -0.131268 -0.103031 -0.132526 -0.104265 -0.409032 0.158285 0.144313 0.143469 0.143300 0.148975 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F Si C C C C C C O H H H H H 9.4553 12.8435 6.2037 6.2508 6.2045 6.2180 6.2026 6.2642 8.5796 0.7341 0.7637 0.7625 0.7652 0.7523 9.0000 14.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4553 1.1565 -0.2037 -0.2508 -0.2045 -0.2180 -0.2026 -0.2642 -0.5796 0.2659 0.2363 0.2375 0.2348 0.2477 0.9914 4.0079 3.6979 3.8025 3.7938 3.8092 3.7995 3.8140 2.1570 0.8976 0.9058 0.9050 0.9062 0.9054 0.9914 4.0079 3.6979 3.8025 3.7938 3.8092 3.7995 3.8140 2.1570 0.8976 0.9058 0.9050 0.9062 0.9054 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9185 0.9575 2.0607 1.3602 1.3505 1.4333 0.8981 1.4136 0.9151 1.4139 0.9140 1.4376 0.9153 0.9082 0 1 1 2 1 8 2 3 2 7 3 4 3 9 4 5 4 10 5 6 5 11 6 7 6 12 7 13 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F Si C C C C C C O H H H H H -0.455282 1.156475 -0.203717 -0.250752 -0.204545 -0.217951 -0.202630 -0.264158 -0.579602 0.265910 0.236281 0.237520 0.234772 0.247680 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1818.1153 -683.4149 -529.2466 -285.2544 -285.1961 -285.1614 -285.1555 -285.0045 -284.9804 -151.8806 -105.5154 -105.3889 -105.2781 -36.2203 -27.7374 -26.8031 -23.5987 -23.5821 -19.3197 -19.3026 -17.1715 -16.4256 -14.8756 -14.8002 -14.5103 -14.4625 -13.8674 -13.4389 -12.3838 -11.8497 -11.5716 -10.6104 -9.8752 -9.3778 -8.8647 -8.7588 -1.3425 -0.1969 0.4157 1.3420 3.6101 3.7331 4.6550 4.9079 5.2748 5.7916 6.3189 6.7537 6.9956 7.9369 8.3138 8.6423 9.0712 11.3475 12.4411 12.5957 13.5565 13.8419 14.4035 14.6204 14.8564 15.7883 16.0231 16.3451 16.4992 16.5349 16.6428 17.1446 17.8276 18.4397 18.5271 19.5994 20.3689 20.6723 22.4181 24.5361 24.9819 25.2695 25.5692 25.9756 26.5392 27.1499 27.7755 27.9926 28.8085 29.0688 29.4318 30.4174 30.7975 31.9979 32.4873 33.2213 33.6563 34.2885 34.5402 34.7012 34.8379 35.4813 36.8653 37.2843 39.0824 40.5573 41.3336 41.5085 41.8277 42.1660 43.0797 43.9223 44.4571 49.0528 49.9630 51.0370 52.6814 53.1286 54.5895 54.8017 55.7104 57.5586 58.3184 58.4936 59.0576 59.3179 59.7187 59.8892 63.3814 63.8394 63.9824 64.1151 69.4660 71.0231 73.5218 73.7441 74.4972 74.7036 75.5786 76.6058 77.6444 81.3319 83.4257 93.2905 359.8933 370.7316 371.2147 383.2230 383.9004 395.0838 695.1775 891.6366 135.1475032 AuxInfo=1/0/N:6,5,7,4,8,3,1,9,2/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.1,9.3/rA:14nFSi3C3C3C3C3C3C3O1HHHHH/rB:s1;s2;s3;s4;s5;s6;s3s7;s2;s4;s5;s6;s7;s8;/rC:3.1638,1.4314,-.0912;2.5977,-.0561,-.2476;.7783,.0094,-.0689;.0845,-1.2042,-.0539;-1.2942,-1.2171,.0752;-1.9897,-.0206,.1794;-1.3105,1.1899,.1607;.0695,1.2074,.0419;3.4359,-1.2897,-.4945;.6274,-2.1369,-.1416;-1.8269,-2.1584,.093;-3.0675,-.0312,.2759;-1.8578,2.1196,.2397;.5894,2.1564,.0324; -695.07384229 476.22984146 -1171.30368374 -1901.32531997 730.02163622 -1386.60945287 691.53561058 2.00511649 36.000195067506 36.000195067506 72.000390135012 -40.044612696666 -3.277691181033 -43.322303877699 -0.008310426 -0.008310772 -0.008310951 -0.008311044 -0.008310993 -0.008311058 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -1818.1147 -683.4182 -529.2478 -285.2530 -285.1945 -285.1601 -285.1531 -285.0035 -284.9792 -151.8803 -105.5150 -105.3885 -105.2778 -36.2250 -27.7384 -26.8021 -23.5976 -23.5811 -19.3178 -19.3027 -17.1723 -16.4272 -14.8762 -14.7992 -14.5143 -14.4637 -13.8669 -13.4375 -12.3829 -11.8496 -11.5720 -10.6099 -9.8758 -9.3783 -8.8639 -8.7580 -1.3410 -0.1962 0.4149 1.3431 3.6107 3.7387 4.6557 4.9089 5.2751 5.7895 6.3182 6.7547 6.9983 7.9387 8.3145 8.6426 9.0731 11.3473 12.4391 12.5946 13.5567 13.8433 14.4069 14.6204 14.8555 15.7893 16.0241 16.3462 16.5005 16.5358 16.6450 17.1449 17.8286 18.4407 18.5283 19.6069 20.3688 20.6720 22.4150 24.5373 24.9834 25.2653 25.5718 25.9775 26.5395 27.1512 27.7753 27.9933 28.8091 29.0683 29.4345 30.4155 30.7997 31.9950 32.4924 33.2151 33.6538 34.2870 34.5422 34.7039 34.8394 35.4899 36.8662 37.2929 39.0834 40.5564 41.3350 41.5080 41.8290 42.1706 43.0945 43.9250 44.4473 49.0531 49.9703 51.0392 52.6816 53.1273 54.5892 54.8083 55.7107 57.5623 58.3226 58.4961 59.0606 59.3192 59.7192 59.8906 63.3703 63.8422 63.9814 64.1182 69.4707 71.0250 73.5211 73.7443 74.5081 74.7068 75.5785 76.6085 77.6500 81.3483 83.4270 93.2943 359.8944 370.7344 371.2152 383.2285 383.9000 395.0873 695.1777 891.6437 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F Si C C C C C C O H H H H H -0.455283 1.156417 -0.203654 -0.250580 -0.204589 -0.217890 -0.202722 -0.264246 -0.579492 0.265793 0.236252 0.237488 0.234745 0.247760 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F Si C C C C C C O H H H H H -0.222731 0.680235 -0.220151 -0.095543 -0.131254 -0.103072 -0.132523 -0.104335 -0.408900 0.158232 0.144288 0.143458 0.143286 0.149010 0 1 2 3 4 5 6 7 8 9 10 11 12 13 F Si C C C C C C O H H H H H 9.4553 12.8436 6.2037 6.2506 6.2046 6.2179 6.2027 6.2642 8.5795 0.7342 0.7637 0.7625 0.7653 0.7522 9.0000 14.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.4553 1.1564 -0.2037 -0.2506 -0.2046 -0.2179 -0.2027 -0.2642 -0.5795 0.2658 0.2363 0.2375 0.2347 0.2478 0.9915 4.0081 3.6979 3.8026 3.7939 3.8092 3.7996 3.8140 2.1571 0.8976 0.9058 0.9050 0.9062 0.9055 0.9915 4.0081 3.6979 3.8026 3.7939 3.8092 3.7996 3.8140 2.1571 0.8976 0.9058 0.9050 0.9062 0.9055 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9183 0.9576 2.0610 1.3603 1.3504 1.4333 0.8982 1.4136 0.9151 1.4140 0.9140 1.4375 0.9153 0.9081 0 1 1 2 1 8 2 3 2 7 3 4 3 9 4 5 4 10 5 6 5 11 6 7 6 12 7 13 -0.008311077 -695.064003603911 -11.89828 10.03889 -1.85939 -1.50921 2.20273 0.69352 0.88054 -0.61507 0.26547 2.00220 5.08918