Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.0001,-.8067,.0266;-.0006,-.3218,1.3268;1.1511,-1.4792,-.2743;-1.1507,-1.4798,-.275;-.0001,.4761,-.9039;-.8176,1.0122,-.7032;.817,1.0127,-.7027;2.1253,1.4246,.8983;-2.2601,1.5143,-.0503;-2.1257,1.4231,.8984;-2.8621,.7994,-.2805;2.2596,1.5151,-.0505;2.8615,.8,-.2803; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 359.3693095247 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.992e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.0001,-.8067,.0266;-.0006,-.3218,1.3268;1.1511,-1.4792,-.2743;-1.1507,-1.4798,-.275;-.0001,.4761,-.9039;-.8176,1.0122,-.7032;.817,1.0127,-.7027;2.1253,1.4246,.8983;-2.2601,1.5143,-.0503;-2.1257,1.4231,.8984;-2.8621,.7994,-.2805;2.2596,1.5151,-.0505;2.8615,.8,-.2803; -552.82341517 359.36930952 -912.19272469 -1483.40565359 571.21292890 -1102.38214843 549.55873326 2.00594055 31.000099208334 31.000099208334 62.000198416667 -34.193386443898 -2.840433257774 -37.033819701672 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 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 -681.5723 -681.4507 -681.4490 -531.9882 -531.7835 -531.7831 -192.2566 -35.6165 -34.3284 -34.3028 -32.3044 -31.7804 -31.5264 -18.1861 -17.4886 -17.4528 -17.4458 -15.8494 -15.2466 -15.0049 -13.9688 -13.6259 -13.2594 -12.7065 -12.5846 -11.9753 -11.8867 -11.6216 -11.3745 -11.3512 -11.3131 2.2803 2.7138 4.6349 4.8585 5.6451 6.9921 7.5651 8.1322 8.7230 9.1595 10.5318 13.4312 13.9313 15.1721 21.6460 21.7972 22.6737 23.4753 24.8830 25.0044 25.4277 26.4229 27.7901 29.3102 29.6252 29.8487 30.3725 30.5895 30.9978 31.1635 32.7899 33.2971 33.7634 33.9477 34.2790 34.6329 35.1479 35.6084 35.6289 35.8190 36.4435 37.0321 37.5846 37.7358 39.8807 40.1544 44.8141 45.2830 45.5470 46.6161 46.8510 47.0492 47.0718 47.1053 47.2120 48.0151 48.7474 48.9047 49.3656 51.3147 52.5169 52.8855 56.0641 56.6082 57.7839 63.7370 64.0594 67.0763 67.5035 69.2917 69.6546 71.5617 71.6276 72.2471 75.1069 80.0712 88.5799 88.8327 89.7955 269.8894 686.8417 688.5937 695.8601 891.0183 891.9093 900.4570 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.718676 -0.394529 -0.360283 -0.360293 -0.793420 0.501875 0.501873 0.452022 -0.813407 0.452040 0.454408 -0.813386 0.454423 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2813 9.3945 9.3603 9.3603 8.7934 0.4981 0.4981 0.5480 8.8134 0.5480 0.5456 8.8134 0.5456 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7187 -0.3945 -0.3603 -0.3603 -0.7934 0.5019 0.5019 0.4520 -0.8134 0.4520 0.4544 -0.8134 0.4544 3.6398 1.0090 1.0540 1.0540 1.8609 0.7671 0.7671 0.7812 1.7472 0.7812 0.7782 1.7473 0.7782 3.6398 1.0090 1.0540 1.0540 1.8609 0.7671 0.7671 0.7812 1.7472 0.7812 0.7782 1.7473 0.7782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9535 1.0091 1.0091 0.6018 0.6042 0.6042 0.1623 0.1623 0.7723 0.7723 0.7722 0.7722 0 1 0 2 0 3 0 4 4 5 4 6 5 8 6 11 7 11 8 9 8 10 11 12 -0.004207555 -552.780964779597 -0.00095 0.00064 -0.00031 9.92149 -8.54682 1.37466 -0.89421 1.35528 0.46107 1.44992 3.68541 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.0002,-.8066,.0269;-.0004,-.3223,1.3272;1.1508,-1.4792,-.2745;-1.151,-1.4794,-.2747;-.0001,.4767,-.903;-.8173,1.013,-.7017;.8171,1.0129,-.7021;2.1275,1.4247,.8984;-2.2608,1.5143,-.0507;-2.1277,1.4232,.8982;-2.8607,.798,-.2821;2.26,1.5153,-.0506;2.8602,.7992,-.2819; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 359.3589496191 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.991e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.0002,-.8066,.0269;-.0004,-.3223,1.3272;1.1508,-1.4792,-.2745;-1.151,-1.4794,-.2747;-.0001,.4767,-.903;-.8173,1.013,-.7017;.8171,1.0129,-.7021;2.1275,1.4247,.8984;-2.2608,1.5143,-.0507;-2.1277,1.4232,.8982;-2.8607,.798,-.2821;2.26,1.5153,-.0506;2.8602,.7992,-.2819; -552.82341607 359.35894962 -912.18236569 -1483.38324630 571.20088061 -1102.38246015 549.55904408 2.00593998 31.000098935519 31.000098935519 62.000197871038 -34.193415482735 -2.840434520006 -37.033850002741 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 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 -681.5732 -681.4524 -681.4506 -531.9883 -531.7846 -531.7831 -192.2578 -35.6177 -34.3301 -34.3035 -32.3060 -31.7811 -31.5272 -18.1880 -17.4893 -17.4541 -17.4459 -15.8504 -15.2478 -15.0062 -13.9686 -13.6265 -13.2605 -12.7074 -12.5860 -11.9767 -11.8883 -11.6221 -11.3751 -11.3522 -11.3138 2.2802 2.7132 4.6350 4.8576 5.6455 6.9915 7.5654 8.1295 8.7242 9.1590 10.5302 13.4293 13.9305 15.1710 21.6433 21.7971 22.6753 23.4746 24.8825 25.0043 25.4270 26.4214 27.7900 29.3085 29.6251 29.8493 30.3696 30.5955 30.9893 31.1686 32.7887 33.3004 33.7657 33.9436 34.2746 34.6315 35.1462 35.6079 35.6290 35.8158 36.4456 37.0315 37.5819 37.7373 39.8791 40.1542 44.8146 45.2810 45.5476 46.6149 46.8496 47.0487 47.0707 47.1039 47.2118 48.0162 48.7449 48.9046 49.3660 51.3140 52.5140 52.8876 56.0615 56.6070 57.7816 63.7350 64.0594 67.0737 67.5028 69.2932 69.6538 71.5645 71.6273 72.2444 75.1097 80.0706 88.5803 88.8304 89.7934 269.8879 686.8430 688.5956 695.8616 891.0173 891.9073 900.4543 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.718663 -0.394477 -0.360299 -0.360303 -0.793451 0.501853 0.501861 0.452041 -0.813378 0.452039 0.454409 -0.813373 0.454415 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2813 9.3945 9.3603 9.3603 8.7935 0.4981 0.4981 0.5480 8.8134 0.5480 0.5456 8.8134 0.5456 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7187 -0.3945 -0.3603 -0.3603 -0.7935 0.5019 0.5019 0.4520 -0.8134 0.4520 0.4544 -0.8134 0.4544 3.6398 1.0090 1.0540 1.0540 1.8608 0.7671 0.7671 0.7812 1.7473 0.7812 0.7782 1.7473 0.7782 3.6398 1.0090 1.0540 1.0540 1.8608 0.7671 0.7671 0.7812 1.7473 0.7812 0.7782 1.7473 0.7782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9536 1.0090 1.0090 0.6018 0.6042 0.6042 0.1623 0.1623 0.7723 0.7723 0.7722 0.7722 0 1 0 2 0 3 0 4 4 5 4 6 5 8 6 11 7 11 8 9 8 10 11 12 -0.004207399 -552.780967712762 0.00028 0.00062 0.00090 9.92044 -8.54735 1.37309 -0.89612 1.35615 0.46003 1.44810 3.68078 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 1 2 2 2 3 4 4 4 3 4 4 3 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.0002,-.8066,.0269;-.0004,-.3223,1.3272;1.1508,-1.4792,-.2745;-1.151,-1.4794,-.2747;-.0001,.4767,-.903;-.8173,1.013,-.7017;.8171,1.0129,-.7021;2.1275,1.4247,.8984;-2.2608,1.5143,-.0507;-2.1277,1.4232,.8982;-2.8607,.798,-.2821;2.26,1.5153,-.0506;2.8602,.7992,-.2819; 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 409 RIJ-ON(X) (HFX calculated with O(N)) on functions 409 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 62 Dim 117 ENuc 359.3589496191 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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 off 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 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.991e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 115.80440959999997 AuxInfo=1/0/N:1,2,3,4,5;12;9/E:(2,3,4);;/CRV:1.4,5.3;;/rA:13nB4FFFO3HHHOHHOH/rB:s1;s1;s1;s1;s5;s5;;;s9;s9;s8;s12;/rC:-.0002,-.8066,.0269;-.0004,-.3223,1.3272;1.1508,-1.4792,-.2745;-1.151,-1.4794,-.2747;-.0001,.4767,-.903;-.8173,1.013,-.7017;.8171,1.0129,-.7021;2.1275,1.4247,.8984;-2.2608,1.5143,-.0507;-2.1277,1.4232,.8982;-2.8607,.798,-.2821;2.26,1.5153,-.0506;2.8602,.7992,-.2819; -552.82341740 359.35894962 -912.18236702 -1483.38338448 571.20101746 -1102.38249103 549.55907363 2.00593993 31.000098931379 31.000098931379 62.000197862758 -34.193420063978 -2.840434815516 -37.033854879494 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 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 -681.5730 -681.4516 -681.4499 -531.9872 -531.7845 -531.7839 -192.2572 -35.6173 -34.3296 -34.3032 -32.3053 -31.7812 -31.5270 -18.1871 -17.4888 -17.4540 -17.4460 -15.8500 -15.2474 -15.0058 -13.9685 -13.6266 -13.2603 -12.7071 -12.5856 -11.9763 -11.8879 -11.6219 -11.3750 -11.3520 -11.3135 2.2804 2.7132 4.6350 4.8575 5.6459 6.9917 7.5660 8.1298 8.7247 9.1596 10.5306 13.4297 13.9310 15.1714 21.6435 21.7973 22.6758 23.4749 24.8830 25.0043 25.4269 26.4214 27.7900 29.3089 29.6254 29.8495 30.3697 30.5955 30.9895 31.1687 32.7890 33.3006 33.7660 33.9439 34.2748 34.6319 35.1467 35.6082 35.6293 35.8158 36.4460 37.0318 37.5822 37.7376 39.8797 40.1546 44.8149 45.2814 45.5479 46.6150 46.8495 47.0487 47.0708 47.1043 47.2118 48.0162 48.7456 48.9049 49.3665 51.3145 52.5144 52.8878 56.0619 56.6074 57.7820 63.7349 64.0593 67.0743 67.5034 69.2937 69.6543 71.5647 71.6273 72.2447 75.1105 80.0712 88.5806 88.8309 89.7939 269.8884 686.8429 688.5952 695.8625 891.0176 891.9080 900.4548 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 0.718659 -0.394452 -0.360312 -0.360314 -0.793460 0.501841 0.501858 0.452040 -0.813370 0.452036 0.454421 -0.813367 0.454420 0 1 2 3 4 5 6 7 8 9 10 11 12 B F F F O H H H O H H O H 4.2813 9.3945 9.3603 9.3603 8.7935 0.4982 0.4981 0.5480 8.8134 0.5480 0.5456 8.8134 0.5456 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 0.7187 -0.3945 -0.3603 -0.3603 -0.7935 0.5018 0.5019 0.4520 -0.8134 0.4520 0.4544 -0.8134 0.4544 3.6398 1.0090 1.0540 1.0540 1.8608 0.7671 0.7671 0.7812 1.7473 0.7812 0.7782 1.7473 0.7782 3.6398 1.0090 1.0540 1.0540 1.8608 0.7671 0.7671 0.7812 1.7473 0.7812 0.7782 1.7473 0.7782 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9537 1.0090 1.0090 0.6018 0.6042 0.6041 0.1624 0.1623 0.7724 0.7723 0.7722 0.7722 0 1 0 2 0 3 0 4 4 5 4 6 5 8 6 11 7 11 8 9 8 10 11 12 -0.004207399 -552.780969038966 0.00028 0.00057 0.00085 9.92044 -8.54723 1.37320 -0.89612 1.35625 0.46013 1.44824 3.68114