Orca 5.0.4 RELEASE 1 2 3 4 14s10p6d 8s4p1d 8s4p1d 4s 5s4p3d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Se F C C C C C C H H H H H H 1 2 3 3 3 3 3 3 4 4 4 4 4 4 170.02260319999993 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3/rA:14nSe3FC3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s1;s4;s5;s6;s7;s8;/rC:2.6636,-.1545,-.018;3.0591,.8608,-1.341;.8093,-.1054,.0292;.1067,1.0391,.422;-1.2719,.992,.4226;-1.9316,-.1728,.0373;-1.2238,-1.3018,-.354;.1583,-1.2789,-.3666;2.9077,.8711,1.0034;.6147,1.9472,.7214;-1.8377,1.8619,.7255;-3.0129,-.1983,.0446;-1.7475,-2.199,-.6517;.7063,-2.1616,-.6747; 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 467 RIJ-ON(X) (HFX calculated with O(N)) on functions 467 RIJ-COSX (HFX calculated with COS-X)) on IntName C6FH6Se_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 84 Dim 149 ENuc 591.8003432894 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 4.761e-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 0.005 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 467 RIJ-ON(X) (HFX calculated with O(N)) on functions 467 RIJ-COSX (HFX calculated with COS-X)) on IntName C6FH6Se_opt_orca HFTyp RHF Charge 1 Mult 1 NEL 84 Dim 149 ENuc 592.0145423927 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 4.761e-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 0.005 sec 34 9 6 6 6 6 6 6 1 1 1 1 1 1 170.02260319999993 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3/rA:14nSe3FC3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s1;s4;s5;s6;s7;s8;/rC:2.6636,-.1545,-.018;3.0591,.8608,-1.341;.8093,-.1054,.0292;.1067,1.0391,.422;-1.2719,.992,.4226;-1.9316,-.1728,.0373;-1.2238,-1.3018,-.354;.1583,-1.2789,-.3666;2.9077,.8711,1.0034;.6147,1.9472,.7214;-1.8377,1.8619,.7255;-3.0129,-.1983,.0446;-1.7475,-2.199,-.6517;.7063,-2.1616,-.6747; 1 1 Opt RIJCOSX PBEh-3c output xyzfile=True scf maxiter 250 output Print[P_Hirshfeld] = 1 maxcore 4800 %pal nprocs 8 170.02260319999993 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3/rA:14nSe3FC3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s1;s4;s5;s6;s7;s8;/rC:2.6632,-.1549,-.0177;3.0529,.8651,-1.338;.8094,-.1068,.0302;.1076,1.0387,.4215;-1.271,.9924,.4213;-1.931,-.1727,.0374;-1.2238,-1.3021,-.3538;.1584,-1.2797,-.3671;2.9085,.8699,1.0042;.6164,1.9466,.7198;-1.8363,1.8628,.7232;-3.0123,-.198,.0456;-1.748,-2.1992,-.6509;.7061,-2.1623,-.6757; 170.02260319999993 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3/rA:14nSe3FC3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s1;s4;s5;s6;s7;s8;/rC:2.6628,-.1546,-.0128;3.0424,.8561,-1.342;.8096,-.1087,.0353;.1085,1.0373,.4261;-1.2702,.9922,.422;-1.9301,-.172,.0353;-1.2231,-1.3014,-.3559;.1593,-1.2805,-.3656;2.91,.8811,.9974;.6179,1.9441,.7266;-1.8354,1.8629,.723;-3.0113,-.1966,.0418;-1.7474,-2.1975,-.6559;.7071,-2.1625,-.6754; 170.02260319999993 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3/rA:14nSe3FC3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s1;s4;s5;s6;s7;s8;/rC:2.663,-.1542,-.0111;3.0445,.8487,-1.3459;.8096,-.1081,.036;.1079,1.0373,.4279;-1.2708,.9919,.4233;-1.9303,-.1718,.0345;-1.2229,-1.3008,-.357;.1595,-1.28,-.3652;2.9096,.8863,.9943;.6169,1.9437,.7304;-1.8364,1.862,.7254;-3.0115,-.1964,.0399;-1.7469,-2.1967,-.6581;.7077,-2.162,-.6744; 170.02260319999993 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3/rA:14nSe3FC3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s1;s4;s5;s6;s7;s8;/rC:2.6639,-.1532,-.0138;3.0592,.8432,-1.3516;.8095,-.1047,.0319;.1059,1.0386,.4276;-1.2729,.9913,.4256;-1.9316,-.1718,.034;-1.2231,-1.3002,-.3575;.1591,-1.2782,-.3649;2.908,.8857,.9942;.6133,1.9449,.7334;-1.8396,1.8597,.7312;-3.0131,-.1969,.0378;-1.7463,-2.1968,-.6582;.7077,-2.1617,-.6697; 170.02260319999993 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3/rA:14nSe3FC3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s1;s4;s5;s6;s7;s8;/rC:2.6633,-.1539,-.013;3.0497,.8494,-1.3469;.8096,-.107,.0342;.1073,1.0378,.4272;-1.2714,.9918,.4238;-1.9308,-.1719,.0346;-1.223,-1.3008,-.3567;.1593,-1.2795,-.3652;2.9091,.8839,.9955;.6158,1.9444,.7302;-1.8373,1.8614,.7268;-3.0121,-.1966,.0396;-1.7468,-2.197,-.6573;.7075,-2.1621,-.6728; -2731.512251836336 -2731.512261154374 -2731.512266443104 -2731.512264820924 -2731.512244977675 -2731.512262663849 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Se F C C C C C C H H H H H H 0.929854 -0.277028 -0.216049 -0.094143 -0.097803 -0.046735 -0.101868 -0.092285 0.152172 0.163078 0.171148 0.171932 0.171274 0.166452 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Se F C C C C C C H H H H H H 33.0660 9.3812 6.2442 6.1872 6.2013 6.1858 6.2002 6.2099 0.7623 0.7252 0.7079 0.7051 0.7081 0.7155 34.0000 9.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9340 -0.3812 -0.2442 -0.1872 -0.2013 -0.1858 -0.2002 -0.2099 0.2377 0.2748 0.2921 0.2949 0.2919 0.2845 2.9988 0.9752 3.6975 3.7579 3.7985 3.7462 3.7972 3.7559 0.9226 0.8930 0.8829 0.8812 0.8830 0.8867 2.9988 0.9752 3.6975 3.7579 3.7985 3.7462 3.7972 3.7559 0.9226 0.8930 0.8829 0.8812 0.8830 0.8867 -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 0.9002 1.1219 0.8838 1.2733 1.2828 1.4845 0.9015 1.3720 0.8901 1.3979 0.8906 1.4588 0.8906 0.8975 0 1 0 2 0 8 2 3 2 7 3 4 3 9 4 5 4 10 5 6 5 11 6 7 6 12 7 13 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Se F C C C C C C H H H H H H 0.933986 -0.381226 -0.244216 -0.187210 -0.201334 -0.185829 -0.200165 -0.209920 0.237715 0.274756 0.292116 0.294915 0.291869 0.284544 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 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 -12404.1945 -1607.3538 -1442.5530 -1442.4933 -1442.4683 -688.7701 -290.7631 -289.8726 -289.8192 -289.3490 -289.1686 -289.1402 -230.1041 -172.6930 -172.5542 -172.4200 -70.8036 -70.7413 -70.6208 -70.5084 -70.4619 -41.4567 -31.6602 -29.6229 -28.0674 -27.1278 -23.8419 -23.4664 -21.3776 -21.0858 -20.0644 -19.8365 -19.2215 -18.7863 -18.3225 -17.8731 -16.7837 -16.6558 -15.9412 -15.6588 -13.4305 -13.0694 -7.1745 -4.9947 -4.4033 -4.2291 -2.9669 -0.0221 0.2692 0.8593 1.0327 1.2949 2.1550 2.7898 3.5647 4.2521 4.3034 4.8817 6.1100 7.0641 7.2108 7.7351 7.9166 8.6069 9.8077 10.3167 11.1900 11.5569 11.6787 11.8477 12.2704 12.4947 12.6357 13.0653 13.6878 13.9471 14.4036 15.5886 15.7709 16.9582 17.5195 19.0870 21.0089 21.7294 21.9089 22.1103 22.9879 23.2517 23.6784 24.2981 25.0528 25.2529 25.3546 26.8387 28.3353 29.0304 29.3101 29.4221 29.8094 30.2263 30.6056 31.1267 31.6000 34.1705 35.2292 35.8927 36.4046 37.0969 37.4475 38.1304 39.6746 41.1644 44.8383 45.1226 47.3629 49.9751 50.7518 52.8643 53.3266 54.6264 54.7433 55.1586 55.1786 59.0974 59.2686 59.8796 64.2093 65.6888 66.7100 69.0842 69.1882 69.5539 70.8277 71.1121 72.1868 78.0720 79.5244 82.6299 84.1694 85.9479 87.5609 89.8384 355.2527 366.1695 366.2894 378.4561 379.5955 390.6163 881.9984 170.02260319999993 AuxInfo=1/0/N:6,5,7,4,8,3,2,1/E:(2,3)(4,5)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,8.3/rA:14nSe3FC3C3C3C3C3C3HHHHHH/rB:s1;s1;s3;s4;s5;s6;s3s7;s1;s4;s5;s6;s7;s8;/rC:2.6633,-.154,-.0129;3.0489,.85,-1.3464;.8096,-.1072,.0344;.1074,1.0378,.4271;-1.2713,.9918,.4236;-1.9307,-.1719,.0347;-1.223,-1.3009,-.3566;.1593,-1.2796,-.3653;2.9092,.8837,.9957;.616,1.9443,.7298;-1.8371,1.8616,.7265;-3.012,-.1966,.0398;-1.7469,-2.1971,-.6572;.7075,-2.1621,-.6731; -2731.52898233 591.80034329 -3323.32932562 -4952.74882711 1629.41950149 -5458.97324626 2727.44426393 2.00149764 41.999968927715 41.999968927715 83.999937855431 -72.380187134823 -4.341330351743 -76.721517486566 -0.008150149 -0.008151926 -0.008154317 -0.008153643 -0.008149371 -0.008152121 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 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 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 -12404.1935 -1607.3531 -1442.5522 -1442.4924 -1442.4675 -688.7658 -290.7602 -289.8713 -289.8199 -289.3472 -289.1680 -289.1402 -230.1037 -172.6927 -172.5540 -172.4194 -70.8036 -70.7409 -70.6203 -70.5081 -70.4615 -41.4606 -31.6608 -29.6230 -28.0676 -27.1270 -23.8441 -23.4660 -21.3773 -21.0877 -20.0663 -19.8388 -19.2215 -18.7869 -18.3245 -17.8714 -16.7829 -16.6570 -15.9434 -15.6561 -13.4296 -13.0687 -7.1714 -4.9936 -4.4024 -4.2308 -2.9574 -0.0214 0.2690 0.8597 1.0308 1.2953 2.1620 2.7879 3.5756 4.2521 4.3034 4.8835 6.1071 7.0575 7.2160 7.7356 7.9171 8.6047 9.8101 10.3158 11.1962 11.5611 11.6746 11.8482 12.2730 12.4960 12.6364 13.0709 13.6867 13.9458 14.3984 15.5871 15.7598 16.9523 17.5308 19.0916 21.0091 21.7337 21.9160 22.1155 22.9657 23.2517 23.6797 24.3079 25.0748 25.2518 25.3575 26.8401 28.3122 29.0375 29.3116 29.4186 29.8206 30.2321 30.6106 31.1019 31.5981 34.2442 35.2486 35.9149 36.4146 37.0997 37.4481 38.1284 39.6835 41.1793 44.8384 45.1285 47.3712 49.9790 50.7485 52.8638 53.3297 54.6318 54.7474 55.1578 55.1797 59.1015 59.2698 59.8798 64.2142 65.7023 66.7147 69.0779 69.1859 69.5413 70.8411 71.1179 72.1894 78.0669 79.5136 82.6605 84.1561 85.9505 87.5618 89.8513 355.2608 366.1746 366.2938 378.4671 379.5905 390.6185 882.0290 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Se F C C C C C C H H H H H H 0.934215 -0.381501 -0.243658 -0.186808 -0.201647 -0.185574 -0.200377 -0.209957 0.237576 0.274406 0.292068 0.294884 0.291849 0.284524 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Se F C C C C C C H H H H H H 0.930220 -0.277189 -0.215932 -0.094219 -0.097775 -0.046863 -0.101704 -0.092313 0.152064 0.162939 0.171125 0.171922 0.171256 0.166470 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Se F C C C C C C H H H H H H 33.0658 9.3815 6.2437 6.1868 6.2016 6.1856 6.2004 6.2100 0.7624 0.7256 0.7079 0.7051 0.7082 0.7155 34.0000 9.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 0.9342 -0.3815 -0.2437 -0.1868 -0.2016 -0.1856 -0.2004 -0.2100 0.2376 0.2744 0.2921 0.2949 0.2918 0.2845 2.9988 0.9745 3.6974 3.7580 3.7988 3.7461 3.7974 3.7558 0.9228 0.8932 0.8830 0.8812 0.8830 0.8867 2.9988 0.9745 3.6974 3.7580 3.7988 3.7461 3.7974 3.7558 0.9228 0.8932 0.8830 0.8812 0.8830 0.8867 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 0.9000 1.1217 0.8841 1.2734 1.2830 1.4843 0.9017 1.3723 0.8902 1.3978 0.8906 1.4588 0.8907 0.8975 0 1 0 2 0 8 2 3 2 7 3 4 3 9 4 5 4 10 5 6 5 11 6 7 6 12 7 13 -0.008152372 -2731.512263500465 -25.28412 24.77896 -0.50516 0.73695 -0.87523 -0.13828 1.73868 -0.88983 0.84885 0.99742 2.53524