Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:2.0631,-.0911,-.4525;.5295,2.4001,.3931;-.4702,2.4413,.3297;-2.4573,.1093,1.8757;-1.6996,-.4099,1.571;.739,2.449,1.3286;-3.2304,-.4156,1.6543;1.1886,.2829,-.7383;.9593,1.1791,-.2579;-2.0729,2.257,.2354;-2.2175,1.8616,-.6288;-2.3079,1.548,.8726;3.2898,-1.1585,-.0137;3.0003,-1.5855,.7986;3.1772,-1.8287,-.6953;.0966,-.7969,-.7056;-.1728,-1.0911,.6451;-1.0102,-.2714,-1.3246;.6103,-1.8984,-1.3401; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 561.1201526792 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 2.064e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:2.0631,-.0911,-.4525;.5295,2.4001,.3931;-.4702,2.4413,.3297;-2.4573,.1093,1.8757;-1.6996,-.4099,1.571;.739,2.449,1.3286;-3.2304,-.4156,1.6543;1.1886,.2829,-.7383;.9593,1.1791,-.2579;-2.0729,2.257,.2354;-2.2175,1.8616,-.6288;-2.3079,1.548,.8726;3.2898,-1.1585,-.0137;3.0003,-1.5855,.7986;3.1772,-1.8287,-.6953;.0966,-.7969,-.7056;-.1728,-1.0911,.6451;-1.0102,-.2714,-1.3246;.6103,-1.8984,-1.3401; -705.39884437 561.12015268 -1266.51899705 -2096.30127996 829.78228292 -1406.58761034 701.18876597 2.00600420 40.999994742772 40.999994742772 81.999989485545 -44.217470002432 -3.736627341390 -47.954097343821 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8545 -681.5610 -681.5153 -531.6964 -531.6206 -530.9416 -530.7355 -530.4341 -192.3396 -35.7204 -34.4407 -34.3848 -32.0016 -31.5440 -30.9603 -30.7357 -30.2098 -18.0789 -17.7168 -17.3680 -16.8018 -16.6860 -16.2496 -15.9597 -15.3682 -15.0639 -13.8381 -13.4458 -13.1426 -13.0609 -12.7768 -12.5044 -12.2689 -12.0500 -11.8422 -11.6163 -11.4991 -11.2300 -10.7494 -10.4572 -10.1829 2.4148 2.8721 3.6544 4.5470 4.7962 5.8896 6.2232 7.1929 7.8285 8.1198 8.4965 8.6693 9.7158 10.2065 10.7863 12.8239 14.2489 15.0394 21.2778 21.9437 22.4322 23.0165 23.3448 24.1882 24.8118 25.0581 25.4635 25.8873 26.3204 26.7908 27.2113 28.1422 28.1553 29.4561 29.7644 29.8610 30.3187 31.0144 31.2871 31.4311 31.9666 32.0108 32.2054 33.1404 33.3683 33.6290 33.9011 34.4896 34.5814 34.9292 35.2569 36.2016 36.5720 36.8808 37.4255 37.5384 38.4533 39.9841 40.8178 41.6290 45.1171 45.6618 45.8635 46.7484 47.0462 47.2166 47.4382 47.6905 47.8522 47.9278 48.1278 48.2531 48.4121 48.5842 48.7226 48.8932 49.0669 49.1591 50.2358 51.4742 52.3504 52.5001 53.1808 53.6090 56.1212 56.5691 58.8439 63.8857 66.5115 67.0566 67.5834 68.1725 68.5997 69.2057 69.7784 71.7775 73.1243 73.3540 74.4447 75.5111 79.0438 81.7512 88.4160 88.8657 89.4980 270.0893 687.3921 688.4811 691.8139 695.0000 697.2965 890.3332 891.9310 899.7986 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.501236 -0.872279 0.477178 -0.850482 0.461016 0.433726 0.429589 -0.799688 0.519215 -0.865554 0.437722 0.457837 -0.812452 0.446506 0.454265 0.723479 -0.405821 -0.369427 -0.366065 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4988 8.8723 0.5228 8.8505 0.5390 0.5663 0.5704 8.7997 0.4808 8.8656 0.5623 0.5422 8.8125 0.5535 0.5457 4.2765 9.4058 9.3694 9.3661 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5012 -0.8723 0.4772 -0.8505 0.4610 0.4337 0.4296 -0.7997 0.5192 -0.8656 0.4377 0.4578 -0.8125 0.4465 0.4543 0.7235 -0.4058 -0.3694 -0.3661 0.7672 1.6856 0.7988 1.6862 0.7989 0.7936 0.7966 1.8399 0.7508 1.6908 0.7971 0.8137 1.7441 0.7827 0.7807 3.6320 1.0048 1.0419 1.0437 0.7672 1.6856 0.7988 1.6862 0.7989 0.7936 0.7966 1.8399 0.7508 1.6908 0.7971 0.8137 1.7441 0.7827 0.7807 3.6320 1.0048 1.0419 1.0437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6079 0.1563 0.6010 0.7908 0.2462 0.1966 0.7116 0.7976 0.1451 0.4978 0.6833 0.7806 0.6680 0.7810 0.7689 0.8801 0.9858 0.9971 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006786277 -705.339891567087 0.55876 0.00808 0.56683 8.62854 -9.12210 -0.49356 7.17414 -6.13999 1.03416 1.27843 3.24952 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:2.0623,-.0914,-.4514;.5287,2.4005,.3922;-.4713,2.44,.3328;-2.4551,.1092,1.8735;-1.6996,-.4112,1.5683;.742,2.4542,1.3265;-3.2279,-.4162,1.6571;1.1881,.2827,-.7374;.9589,1.177,-.2538;-2.0726,2.2566,.2332;-2.2169,1.8599,-.6304;-2.3082,1.5487,.8711;3.287,-1.158,-.0124;2.9986,-1.5882,.7978;3.176,-1.8268,-.6961;.0966,-.7961,-.7052;-.1716,-1.0924,.6452;-1.0108,-.2704,-1.3221;.6105,-1.8971,-1.3415; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 561.3158685033 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 2.062e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:2.0623,-.0914,-.4514;.5287,2.4005,.3922;-.4713,2.44,.3328;-2.4551,.1092,1.8735;-1.6996,-.4112,1.5683;.742,2.4542,1.3265;-3.2279,-.4162,1.6571;1.1881,.2827,-.7374;.9589,1.177,-.2538;-2.0726,2.2566,.2332;-2.2169,1.8599,-.6304;-2.3082,1.5487,.8711;3.287,-1.158,-.0124;2.9986,-1.5882,.7978;3.176,-1.8268,-.6961;.0966,-.7961,-.7052;-.1716,-1.0924,.6452;-1.0108,-.2704,-1.3221;.6105,-1.8971,-1.3415; -705.39892074 561.31586850 -1266.71478924 -2096.69379469 829.97900545 -1406.59706355 701.19814281 2.00599086 40.999992602470 40.999992602470 81.999985204940 -44.218643727445 -3.736778485609 -47.955422213055 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8511 -681.5629 -681.5081 -531.6984 -531.6196 -530.9365 -530.7326 -530.4329 -192.3346 -35.7187 -34.4392 -34.3811 -32.0076 -31.5480 -30.9628 -30.7433 -30.2105 -18.0792 -17.7203 -17.3700 -16.8006 -16.6925 -16.2498 -15.9608 -15.3671 -15.0615 -13.8406 -13.4452 -13.1434 -13.0621 -12.7770 -12.5033 -12.2657 -12.0504 -11.8388 -11.6168 -11.4963 -11.2305 -10.7482 -10.4589 -10.1823 2.4197 2.8796 3.6597 4.5526 4.7983 5.8988 6.2358 7.1946 7.8341 8.1284 8.5030 8.6763 9.7280 10.2128 10.7989 12.8275 14.2513 15.0457 21.2823 21.9503 22.4347 23.0205 23.3494 24.1923 24.8096 25.0612 25.4665 25.9010 26.3293 26.7904 27.2128 28.1395 28.1568 29.4584 29.7650 29.8573 30.3172 31.0222 31.2958 31.4381 31.9712 32.0058 32.2189 33.1460 33.3737 33.6256 33.9068 34.4920 34.5949 34.9410 35.2649 36.2083 36.5749 36.8923 37.4365 37.5396 38.4717 39.9864 40.8202 41.6205 45.1193 45.6662 45.8618 46.7493 47.0482 47.2147 47.4380 47.6953 47.8472 47.9278 48.1202 48.2521 48.4101 48.5956 48.7237 48.8974 49.0756 49.1736 50.2433 51.4808 52.3533 52.5055 53.1885 53.6096 56.1341 56.5855 58.8755 63.8922 66.5306 67.0775 67.6080 68.1855 68.6403 69.2166 69.7860 71.7881 73.1602 73.3866 74.4638 75.5259 79.0486 81.7831 88.4254 88.8668 89.5076 270.1067 687.3987 688.4983 691.8250 695.0108 697.3164 890.3408 891.9377 899.8084 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.501390 -0.872212 0.477183 -0.850873 0.461141 0.433570 0.429644 -0.799045 0.519033 -0.865539 0.437862 0.457978 -0.812563 0.446663 0.454302 0.723003 -0.405912 -0.369081 -0.366545 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4986 8.8722 0.5228 8.8509 0.5389 0.5664 0.5704 8.7990 0.4810 8.8655 0.5621 0.5420 8.8126 0.5533 0.5457 4.2770 9.4059 9.3691 9.3665 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5014 -0.8722 0.4772 -0.8509 0.4611 0.4336 0.4296 -0.7990 0.5190 -0.8655 0.4379 0.4580 -0.8126 0.4467 0.4543 0.7230 -0.4059 -0.3691 -0.3665 0.7671 1.6855 0.7988 1.6857 0.7988 0.7937 0.7966 1.8406 0.7510 1.6909 0.7971 0.8135 1.7441 0.7825 0.7807 3.6327 1.0047 1.0424 1.0430 0.7671 1.6855 0.7988 1.6857 0.7988 0.7937 0.7966 1.8406 0.7510 1.6909 0.7971 0.8135 1.7441 0.7825 0.7807 3.6327 1.0047 1.0424 1.0430 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6076 0.1564 0.6007 0.7909 0.2464 0.1968 0.7115 0.7976 0.1448 0.4978 0.6845 0.7804 0.6682 0.7808 0.7689 0.8799 0.9862 0.9965 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006789571 -705.339909630431 0.55927 0.00969 0.56896 8.62388 -9.11818 -0.49430 7.17520 -6.13621 1.03899 1.28357 3.26258 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:2.061,-.0918,-.4461;.5279,2.4,.3927;-.472,2.4391,.331;-2.4523,.1085,1.8719;-1.6984,-.4119,1.5646;.7415,2.4596,1.3267;-3.2247,-.4183,1.6616;1.1882,.2821,-.7364;.959,1.1772,-.2543;-2.0719,2.2566,.2322;-2.2143,1.8597,-.6318;-2.3084,1.5483,.869;3.2839,-1.1578,-.0111;2.9949,-1.5923,.7961;3.1732,-1.8234,-.6982;.0973,-.7951,-.7045;-.1707,-1.0934,.6456;-1.0102,-.2694,-1.3198;.6108,-1.8965,-1.342; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 561.5436477326 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 2.062e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.018 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:2.061,-.0918,-.4461;.5279,2.4,.3927;-.472,2.4391,.331;-2.4523,.1085,1.8719;-1.6984,-.4119,1.5646;.7415,2.4596,1.3267;-3.2247,-.4183,1.6616;1.1882,.2821,-.7364;.959,1.1772,-.2543;-2.0719,2.2566,.2322;-2.2143,1.8597,-.6318;-2.3084,1.5483,.869;3.2839,-1.1578,-.0111;2.9949,-1.5923,.7961;3.1732,-1.8234,-.6982;.0973,-.7951,-.7045;-.1707,-1.0934,.6456;-1.0102,-.2694,-1.3198;.6108,-1.8965,-1.342; -705.39901160 561.54364773 -1266.94265933 -2097.14790585 830.20524652 -1406.60355068 701.20453908 2.00598181 40.999991819601 40.999991819601 81.999983639202 -44.219536306331 -3.736933805484 -47.956470111815 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8481 -681.5680 -681.5000 -531.7009 -531.6231 -530.9322 -530.7239 -530.4349 -192.3312 -35.7180 -34.4400 -34.3761 -32.0160 -31.5520 -30.9642 -30.7446 -30.2128 -18.0842 -17.7271 -17.3716 -16.8040 -16.6960 -16.2508 -15.9631 -15.3670 -15.0593 -13.8443 -13.4468 -13.1451 -13.0617 -12.7767 -12.5006 -12.2629 -12.0530 -11.8342 -11.6191 -11.4942 -11.2345 -10.7450 -10.4576 -10.1832 2.4241 2.8861 3.6658 4.5542 4.7996 5.9095 6.2488 7.1987 7.8389 8.1328 8.5093 8.6832 9.7431 10.2132 10.8191 12.8262 14.2493 15.0512 21.2786 21.9500 22.4314 23.0133 23.3562 24.1992 24.8057 25.0617 25.4704 25.9108 26.3290 26.7893 27.2146 28.1328 28.1555 29.4572 29.7669 29.8546 30.3215 31.0294 31.2915 31.4467 31.9815 32.0212 32.2309 33.1442 33.3779 33.6319 33.9106 34.4949 34.6028 34.9517 35.2698 36.2151 36.5770 36.8990 37.4472 37.5414 38.4811 39.9942 40.8192 41.6188 45.1172 45.6785 45.8689 46.7466 47.0466 47.2116 47.4408 47.7012 47.8435 47.9281 48.1191 48.2514 48.4095 48.5947 48.7222 48.9030 49.0787 49.1837 50.2543 51.4849 52.3634 52.5039 53.1918 53.6143 56.1502 56.5989 58.9220 63.8911 66.5543 67.1081 67.6259 68.2007 68.6524 69.2105 69.7874 71.7905 73.1946 73.4227 74.4655 75.5648 79.0630 81.8218 88.4294 88.8666 89.5119 270.1261 687.4105 688.5170 691.8381 695.0266 697.3189 890.3463 891.9417 899.8095 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.501565 -0.872838 0.477293 -0.851212 0.461283 0.433780 0.429597 -0.798382 0.519215 -0.865439 0.437879 0.458112 -0.812540 0.446835 0.454404 0.722400 -0.405991 -0.368692 -0.367267 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4984 8.8728 0.5227 8.8512 0.5387 0.5662 0.5704 8.7984 0.4808 8.8654 0.5621 0.5419 8.8125 0.5532 0.5456 4.2776 9.4060 9.3687 9.3673 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5016 -0.8728 0.4773 -0.8512 0.4613 0.4338 0.4296 -0.7984 0.5192 -0.8654 0.4379 0.4581 -0.8125 0.4468 0.4544 0.7224 -0.4060 -0.3687 -0.3673 0.7668 1.6847 0.7987 1.6853 0.7988 0.7936 0.7966 1.8416 0.7508 1.6912 0.7971 0.8134 1.7444 0.7824 0.7807 3.6335 1.0046 1.0429 1.0420 0.7668 1.6847 0.7987 1.6853 0.7988 0.7936 0.7966 1.8416 0.7508 1.6912 0.7971 0.8134 1.7444 0.7824 0.7807 3.6335 1.0046 1.0429 1.0420 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.6070 0.1570 0.6002 0.7907 0.2462 0.1971 0.7111 0.7977 0.1446 0.4979 0.6862 0.7804 0.6682 0.7807 0.7687 0.8795 0.9866 0.9954 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006794188 -705.339917075472 0.55363 0.01480 0.56843 8.62301 -9.11292 -0.48991 7.16738 -6.13094 1.03644 1.27958 3.25243 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:2.061,-.0921,-.4439;.5272,2.4007,.3924;-.473,2.4393,.3323;-2.4508,.1084,1.8712;-1.696,-.4115,1.5637;.7428,2.4642,1.3255;-3.2233,-.4206,1.664;1.1882,.2822,-.7351;.9587,1.1769,-.2526;-2.0722,2.2565,.2305;-2.2138,1.8587,-.6332;-2.3079,1.5483,.8678;3.2823,-1.1583,-.0099;2.9914,-1.5954,.7957;3.1714,-1.8212,-.6995;.0978,-.7949,-.7045;-.1701,-1.0953,.6454;-1.0098,-.2685,-1.3191;.6108,-1.8961,-1.3434; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 561.5882215022 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 2.062e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.017 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:2.061,-.0921,-.4439;.5272,2.4007,.3924;-.473,2.4393,.3323;-2.4508,.1084,1.8712;-1.696,-.4115,1.5637;.7428,2.4642,1.3255;-3.2233,-.4206,1.664;1.1882,.2822,-.7351;.9587,1.1769,-.2526;-2.0722,2.2565,.2305;-2.2138,1.8587,-.6332;-2.3079,1.5483,.8678;3.2823,-1.1583,-.0099;2.9914,-1.5954,.7957;3.1714,-1.8212,-.6995;.0978,-.7949,-.7045;-.1701,-1.0953,.6454;-1.0098,-.2685,-1.3191;.6108,-1.8961,-1.3434; -705.39904804 561.58822150 -1266.98726955 -2097.23733271 830.25006317 -1406.59880161 701.19975356 2.00598873 40.999991349218 40.999991349218 81.999982698436 -44.219016012815 -3.736925262675 -47.955941275489 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8494 -681.5662 -681.5014 -531.7036 -531.6229 -530.9294 -530.7184 -530.4343 -192.3312 -35.7174 -34.4398 -34.3749 -32.0175 -31.5520 -30.9607 -30.7367 -30.2104 -18.0848 -17.7280 -17.3721 -16.8032 -16.6911 -16.2494 -15.9623 -15.3668 -15.0581 -13.8447 -13.4468 -13.1453 -13.0600 -12.7757 -12.4989 -12.2602 -12.0522 -11.8322 -11.6202 -11.4941 -11.2356 -10.7445 -10.4531 -10.1827 2.4228 2.8865 3.6641 4.5553 4.7975 5.9090 6.2496 7.1989 7.8380 8.1334 8.5088 8.6846 9.7433 10.2151 10.8254 12.8248 14.2467 15.0499 21.2749 21.9541 22.4314 23.0150 23.3600 24.1987 24.8023 25.0609 25.4657 25.9058 26.3279 26.7861 27.2132 28.1282 28.1541 29.4535 29.7671 29.8518 30.3219 31.0266 31.2935 31.4502 31.9806 32.0217 32.2349 33.1473 33.3800 33.6289 33.9102 34.4952 34.6019 34.9550 35.2712 36.2183 36.5735 36.9038 37.4523 37.5433 38.4896 39.9934 40.8201 41.6145 45.1109 45.6763 45.8720 46.7444 47.0471 47.2096 47.4399 47.7053 47.8474 47.9316 48.1218 48.2533 48.4093 48.5977 48.7229 48.9031 49.0794 49.1915 50.2634 51.4875 52.3658 52.4997 53.1878 53.6150 56.1520 56.6022 58.9373 63.8829 66.5520 67.1043 67.6297 68.1979 68.6683 69.2061 69.7835 71.7820 73.1893 73.4193 74.4612 75.5578 79.0607 81.8349 88.4270 88.8658 89.5075 270.1283 687.4137 688.5211 691.8398 695.0308 697.3245 890.3427 891.9422 899.8073 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.501522 -0.872891 0.477259 -0.851253 0.461277 0.433742 0.429556 -0.798105 0.519212 -0.865424 0.437972 0.458132 -0.812470 0.446922 0.454465 0.722395 -0.406147 -0.368679 -0.367487 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4985 8.8729 0.5227 8.8513 0.5387 0.5663 0.5704 8.7981 0.4808 8.8654 0.5620 0.5419 8.8125 0.5531 0.5455 4.2776 9.4061 9.3687 9.3675 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5015 -0.8729 0.4773 -0.8513 0.4613 0.4337 0.4296 -0.7981 0.5192 -0.8654 0.4380 0.4581 -0.8125 0.4469 0.4545 0.7224 -0.4061 -0.3687 -0.3675 0.7668 1.6845 0.7987 1.6852 0.7988 0.7937 0.7967 1.8419 0.7508 1.6913 0.7970 0.8134 1.7447 0.7823 0.7807 3.6335 1.0044 1.0429 1.0417 0.7668 1.6845 0.7987 1.6852 0.7988 0.7937 0.7967 1.8419 0.7508 1.6913 0.7970 0.8134 1.7447 0.7823 0.7807 3.6335 1.0044 1.0429 1.0417 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6067 0.1573 0.6000 0.7907 0.2463 0.1973 0.7110 0.7977 0.1446 0.4978 0.6869 0.7802 0.6682 0.7806 0.7686 0.8791 0.9865 0.9951 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006795488 -705.339920475183 0.55147 0.01877 0.57024 8.62397 -9.11250 -0.48853 7.17025 -6.13164 1.03861 1.28161 3.25760 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:2.061,-.0921,-.4439;.5272,2.4007,.3924;-.473,2.4393,.3323;-2.4508,.1084,1.8712;-1.696,-.4115,1.5637;.7428,2.4642,1.3255;-3.2233,-.4206,1.664;1.1882,.2822,-.7351;.9587,1.1769,-.2526;-2.0722,2.2565,.2305;-2.2138,1.8587,-.6332;-2.3079,1.5483,.8678;3.2823,-1.1583,-.0099;2.9914,-1.5954,.7957;3.1714,-1.8212,-.6995;.0978,-.7949,-.7045;-.1701,-1.0953,.6454;-1.0098,-.2685,-1.3191;.6108,-1.8961,-1.3434; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 561.5882215022 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 2.062e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.016 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 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:2.061,-.0921,-.4439;.5272,2.4007,.3924;-.473,2.4393,.3323;-2.4508,.1084,1.8712;-1.696,-.4115,1.5637;.7428,2.4642,1.3255;-3.2233,-.4206,1.664;1.1882,.2822,-.7351;.9587,1.1769,-.2526;-2.0722,2.2565,.2305;-2.2138,1.8587,-.6332;-2.3079,1.5483,.8678;3.2823,-1.1583,-.0099;2.9914,-1.5954,.7957;3.1714,-1.8212,-.6995;.0978,-.7949,-.7045;-.1701,-1.0953,.6454;-1.0098,-.2685,-1.3191;.6108,-1.8961,-1.3434; -705.39906175 561.58822150 -1266.98728326 -2097.23811923 830.25083597 -1406.59967778 701.20061603 2.00598751 40.999991349451 40.999991349451 81.999982698902 -44.219041087631 -3.736926179685 -47.955967267316 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8487 -681.5669 -681.5008 -531.7046 -531.6244 -530.9309 -530.7229 -530.4343 -192.3310 -35.7173 -34.4397 -34.3747 -32.0179 -31.5524 -30.9613 -30.7380 -30.2107 -18.0852 -17.7281 -17.3723 -16.8036 -16.6921 -16.2496 -15.9625 -15.3667 -15.0580 -13.8449 -13.4471 -13.1453 -13.0604 -12.7759 -12.4992 -12.2606 -12.0524 -11.8323 -11.6204 -11.4941 -11.2359 -10.7450 -10.4545 -10.1829 2.4227 2.8863 3.6638 4.5552 4.7974 5.9088 6.2493 7.1989 7.8379 8.1333 8.5086 8.6844 9.7430 10.2149 10.8253 12.8249 14.2467 15.0499 21.2748 21.9539 22.4313 23.0148 23.3596 24.1985 24.8021 25.0607 25.4654 25.9053 26.3277 26.7858 27.2127 28.1280 28.1537 29.4533 29.7670 29.8516 30.3217 31.0262 31.2933 31.4496 31.9803 32.0214 32.2343 33.1472 33.3801 33.6287 33.9102 34.4950 34.6018 34.9549 35.2713 36.2182 36.5734 36.9038 37.4524 37.5434 38.4895 39.9932 40.8199 41.6143 45.1108 45.6763 45.8720 46.7441 47.0468 47.2094 47.4396 47.7048 47.8468 47.9310 48.1209 48.2529 48.4090 48.5975 48.7225 48.9030 49.0792 49.1910 50.2628 51.4872 52.3656 52.4994 53.1875 53.6145 56.1519 56.6021 58.9372 63.8827 66.5518 67.1039 67.6297 68.1977 68.6679 69.2060 69.7836 71.7818 73.1888 73.4187 74.4609 75.5575 79.0604 81.8347 88.4272 88.8658 89.5076 270.1285 687.4127 688.5194 691.8375 695.0299 697.3232 890.3431 891.9422 899.8074 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.501530 -0.872910 0.477265 -0.851312 0.461300 0.433752 0.429582 -0.798126 0.519218 -0.865418 0.437972 0.458136 -0.812483 0.446927 0.454472 0.722404 -0.406139 -0.368686 -0.367483 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4985 8.8729 0.5227 8.8513 0.5387 0.5662 0.5704 8.7981 0.4808 8.8654 0.5620 0.5419 8.8125 0.5531 0.5455 4.2776 9.4061 9.3687 9.3675 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 0.5015 -0.8729 0.4773 -0.8513 0.4613 0.4338 0.4296 -0.7981 0.5192 -0.8654 0.4380 0.4581 -0.8125 0.4469 0.4545 0.7224 -0.4061 -0.3687 -0.3675 0.7668 1.6845 0.7987 1.6851 0.7988 0.7937 0.7966 1.8419 0.7508 1.6913 0.7970 0.8134 1.7447 0.7823 0.7807 3.6335 1.0044 1.0429 1.0417 0.7668 1.6845 0.7987 1.6851 0.7988 0.7937 0.7966 1.8419 0.7508 1.6913 0.7970 0.8134 1.7447 0.7823 0.7807 3.6335 1.0044 1.0429 1.0417 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6066 0.1573 0.6000 0.7907 0.2463 0.1973 0.7109 0.7977 0.1446 0.4978 0.6869 0.7802 0.6682 0.7806 0.7686 0.8791 0.9865 0.9951 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 11 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006795488 -705.339934185948 0.55147 0.01877 0.57023 8.62397 -9.11257 -0.48860 7.17025 -6.13164 1.03860 1.28164 3.25766