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:2.0448,-.0624,.1469;.3722,1.9757,1.5698;-.4277,2.2121,1.0148;-3.2366,.266,.8748;-2.5239,-.3871,.9039;.0735,1.9262,2.4804;-3.8733,-.0777,.2466;1.2148,-.1882,.6809;.8855,.7168,1.0777;-1.7048,2.3424,.031;-2.3644,1.6837,.3405;-1.3931,1.9866,-.806;3.2002,-.1405,-1.0606;3.2065,-1.084,-1.2494;2.806,.2644,-1.8384;.1833,-.9808,-.132;-.8657,-1.2662,.7342;-.2485,-.1871,-1.1885;.8203,-2.1122,-.5773; 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 562.0222887467 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 0.011 sec Total time needed 0.020 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:2.0448,-.0624,.1469;.3722,1.9757,1.5698;-.4277,2.2121,1.0148;-3.2366,.266,.8748;-2.5239,-.3871,.9039;.0735,1.9262,2.4804;-3.8733,-.0777,.2466;1.2148,-.1882,.6809;.8855,.7168,1.0777;-1.7048,2.3424,.031;-2.3644,1.6837,.3405;-1.3931,1.9866,-.806;3.2002,-.1405,-1.0606;3.2065,-1.084,-1.2494;2.806,.2644,-1.8384;.1833,-.9808,-.132;-.8657,-1.2662,.7342;-.2485,-.1871,-1.1885;.8203,-2.1122,-.5773; -705.40019918 562.02228875 -1267.42248793 -2098.11611751 830.69362959 -1406.60332487 701.20312570 2.00598553 41.000036761505 41.000036761505 82.000073523010 -44.219703064849 -3.737168745171 -47.956871810019 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 -681.8285 -681.6276 -681.4671 -531.6576 -531.6026 -530.9489 -530.6943 -530.4614 -192.3400 -35.7193 -34.4907 -34.3227 -31.9982 -31.5253 -30.9696 -30.7300 -30.2292 -17.9963 -17.7579 -17.3477 -16.8830 -16.6686 -16.2527 -15.9673 -15.3260 -15.0756 -13.8998 -13.4727 -13.0696 -12.9284 -12.8154 -12.5296 -12.2703 -12.1259 -11.8592 -11.5649 -11.4620 -11.1740 -10.8021 -10.4367 -10.2142 2.4624 2.9067 3.7134 4.5243 4.8518 5.7993 6.5062 7.2048 7.8458 8.0691 8.5459 8.8351 9.7097 10.2380 10.8346 13.0151 14.1272 14.9479 21.5983 22.0220 22.4464 23.1617 23.2578 23.6173 24.9016 25.1490 25.4437 25.8845 26.5144 26.9357 27.0921 27.9846 28.2686 29.4086 29.7587 30.0972 30.4006 30.7427 31.4374 31.4997 31.8543 32.0619 32.2004 33.2630 33.4583 33.5823 34.2242 34.4256 34.7635 34.9065 35.4394 36.3415 36.5994 36.6772 37.3602 37.6650 38.5692 39.8570 40.9454 41.6357 45.0826 45.5786 45.8385 46.8770 47.1063 47.3064 47.4334 47.6355 47.7962 47.9381 48.0986 48.2587 48.3626 48.5634 48.7892 48.9232 49.0602 49.2783 50.0909 51.6567 52.1878 52.9238 53.2875 53.5558 55.3910 56.9881 58.9729 64.0003 66.6500 67.2357 67.4322 68.2640 68.7740 69.0421 69.8010 71.8620 73.2273 73.5245 74.6222 75.5333 79.2617 81.7431 88.4694 88.8950 89.3516 270.2381 687.4346 688.6302 691.9004 694.9809 697.4300 890.6073 891.6355 899.8007 -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 0.505154 -0.875397 0.475431 -0.852467 0.463833 0.439168 0.429312 -0.800718 0.517152 -0.866530 0.459219 0.434564 -0.811383 0.454149 0.447212 0.722482 -0.382803 -0.392962 -0.365417 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 0.4948 8.8754 0.5246 8.8525 0.5362 0.5608 0.5707 8.8007 0.4828 8.8665 0.5408 0.5654 8.8114 0.5459 0.5528 4.2775 9.3828 9.3930 9.3654 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 0.5052 -0.8754 0.4754 -0.8525 0.4638 0.4392 0.4293 -0.8007 0.5172 -0.8665 0.4592 0.4346 -0.8114 0.4541 0.4472 0.7225 -0.3828 -0.3930 -0.3654 0.7623 1.6847 0.8005 1.6847 0.7959 0.7894 0.7969 1.8399 0.7538 1.6890 0.8127 0.8017 1.7456 0.7804 0.7822 3.6338 1.0339 1.0125 1.0438 0.7623 1.6847 0.8005 1.6847 0.7959 0.7894 0.7969 1.8399 0.7538 1.6890 0.8127 0.8017 1.7456 0.7804 0.7822 3.6338 1.0339 1.0125 1.0438 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6045 0.1559 0.6026 0.7866 0.2491 0.1962 0.7088 0.7977 0.1470 0.4984 0.6851 0.6658 0.7798 0.7692 0.7800 0.9111 0.9509 0.9992 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 10 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006803031 -705.340948751313 -1.05085 1.27421 0.22336 10.95586 -10.62043 0.33543 2.70372 -3.21257 -0.50886 0.64911 1.64990 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:2.0465,-.062,.1483;.3712,1.9759,1.5716;-.431,2.2099,1.0195;-3.2387,.2681,.8723;-2.525,-.3834,.9068;.0744,1.924,2.4834;-3.8721,-.079,.2414;1.2165,-.1879,.6824;.8859,.7174,1.0792;-1.7029,2.3429,.0295;-2.3624,1.685,.3416;-1.3931,1.9858,-.8076;3.1969,-.1372,-1.0647;3.2023,-1.0818,-1.2512;2.802,.266,-1.8432;.1862,-.9828,-.1305;-.8661,-1.2631,.7328;-.2396,-.1922,-1.1917;.8182,-2.1178,-.5707; 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 561.9365473569 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 2.060e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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:2.0465,-.062,.1483;.3712,1.9759,1.5716;-.431,2.2099,1.0195;-3.2387,.2681,.8723;-2.525,-.3834,.9068;.0744,1.924,2.4834;-3.8721,-.079,.2414;1.2165,-.1879,.6824;.8859,.7174,1.0792;-1.7029,2.3429,.0295;-2.3624,1.685,.3416;-1.3931,1.9858,-.8076;3.1969,-.1372,-1.0647;3.2023,-1.0818,-1.2512;2.802,.266,-1.8432;.1862,-.9828,-.1305;-.8661,-1.2631,.7328;-.2396,-.1922,-1.1917;.8182,-2.1178,-.5707; -705.40014098 561.93654736 -1267.33668834 -2097.94630779 830.60961944 -1406.59992074 701.19977976 2.00599025 41.000041746820 41.000041746820 82.000083493640 -44.219196884956 -3.737107329442 -47.956304214398 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 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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 -681.8288 -681.6184 -681.4697 -531.6585 -531.6005 -530.9549 -530.6966 -530.4631 -192.3332 -35.7213 -34.4907 -34.3199 -31.9934 -31.5205 -30.9701 -30.7292 -30.2304 -17.9933 -17.7542 -17.3414 -16.8804 -16.6691 -16.2539 -15.9671 -15.3264 -15.0764 -13.8992 -13.4709 -13.0671 -12.9303 -12.8159 -12.5302 -12.2698 -12.1250 -11.8608 -11.5599 -11.4590 -11.1701 -10.8045 -10.4376 -10.2189 2.4602 2.8996 3.7036 4.5182 4.8496 5.7926 6.5017 7.2108 7.8426 8.0689 8.5383 8.8357 9.7044 10.2370 10.8371 13.0262 14.1227 14.9695 21.5933 22.0246 22.4508 23.1624 23.2638 23.6039 24.8987 25.1440 25.4377 25.8836 26.5124 26.9372 27.0890 27.9847 28.2783 29.4002 29.7596 30.0889 30.4036 30.7450 31.4446 31.4938 31.8346 32.0665 32.1905 33.2642 33.4634 33.5869 34.2161 34.4167 34.7560 34.9042 35.4347 36.3361 36.5942 36.6707 37.3667 37.6791 38.5493 39.8484 40.9385 41.6287 45.0731 45.5997 45.8963 46.8851 47.1033 47.3022 47.4311 47.6281 47.7898 47.9375 48.0967 48.2598 48.3563 48.5567 48.8244 48.9259 49.0702 49.2730 50.0924 51.6538 52.1798 52.9214 53.2732 53.5480 55.4054 57.0168 58.9874 63.9974 66.6316 67.2147 67.4484 68.2399 68.7828 69.0339 69.7929 71.8536 73.2090 73.5169 74.6072 75.5167 79.2351 81.7478 88.4879 88.9143 89.3532 270.2518 687.4257 688.6151 691.8938 694.9803 697.4239 890.6148 891.6566 899.8130 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 0.505119 -0.874996 0.475366 -0.852337 0.463661 0.438963 0.429413 -0.801000 0.517101 -0.866361 0.459177 0.434657 -0.811490 0.454092 0.447349 0.721473 -0.382670 -0.393007 -0.364513 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 0.4949 8.8750 0.5246 8.8523 0.5363 0.5610 0.5706 8.8010 0.4829 8.8664 0.5408 0.5653 8.8115 0.5459 0.5527 4.2785 9.3827 9.3930 9.3645 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 0.5051 -0.8750 0.4754 -0.8523 0.4637 0.4390 0.4294 -0.8010 0.5171 -0.8664 0.4592 0.4347 -0.8115 0.4541 0.4473 0.7215 -0.3827 -0.3930 -0.3645 0.7623 1.6851 0.8005 1.6849 0.7961 0.7896 0.7969 1.8396 0.7538 1.6892 0.8126 0.8015 1.7454 0.7804 0.7822 3.6352 1.0340 1.0122 1.0450 0.7623 1.6851 0.8005 1.6849 0.7961 0.7896 0.7969 1.8396 0.7538 1.6892 0.8126 0.8015 1.7454 0.7804 0.7822 3.6352 1.0340 1.0122 1.0450 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6047 0.1557 0.6025 0.7868 0.2494 0.1962 0.7091 0.7977 0.1469 0.4981 0.6846 0.6658 0.7800 0.7692 0.7799 0.9115 0.9510 1.0006 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 10 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006800540 -705.340947959782 -1.06908 1.29026 0.22118 10.97025 -10.63619 0.33406 2.70266 -3.20341 -0.50074 0.64130 1.63005 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:2.0467,-.058,.1484;.3713,1.9742,1.5761;-.4262,2.2112,1.0182;-3.2415,.2697,.8715;-2.5267,-.3802,.91;.0679,1.9204,2.4859;-3.8701,-.0789,.236;1.2189,-.188,.6849;.8856,.716,1.0838;-1.7006,2.3412,.0312;-2.3633,1.6842,.3385;-1.3912,1.9878,-.8076;3.1928,-.1349,-1.0704;3.1968,-1.0797,-1.2568;2.7941,.2684,-1.847;.1899,-.985,-.1285;-.8669,-1.258,.7312;-.2262,-.1977,-1.1962;.8176,-2.1247,-.5601; 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 561.8741223350 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 2.058e-02 Time for diagonalization 0.006 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 0.015 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:2.0467,-.058,.1484;.3713,1.9742,1.5761;-.4262,2.2112,1.0182;-3.2415,.2697,.8715;-2.5267,-.3802,.91;.0679,1.9204,2.4859;-3.8701,-.0789,.236;1.2189,-.188,.6849;.8856,.716,1.0838;-1.7006,2.3412,.0312;-2.3633,1.6842,.3385;-1.3912,1.9878,-.8076;3.1928,-.1349,-1.0704;3.1968,-1.0797,-1.2568;2.7941,.2684,-1.847;.1899,-.985,-.1285;-.8669,-1.258,.7312;-.2262,-.1977,-1.1962;.8176,-2.1247,-.5601; -705.40006168 561.87412233 -1267.27418401 -2097.82227941 830.54809540 -1406.59869243 701.19863075 2.00599178 41.000042187055 41.000042187055 82.000084374111 -44.218973067351 -3.737066846023 -47.956039913374 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 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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 -681.8291 -681.6138 -681.4660 -531.6534 -531.5972 -530.9625 -530.7033 -530.4730 -192.3292 -35.7220 -34.4917 -34.3176 -31.9868 -31.5142 -30.9728 -30.7325 -30.2370 -17.9867 -17.7488 -17.3334 -16.8870 -16.6704 -16.2590 -15.9653 -15.3268 -15.0762 -13.8995 -13.4682 -13.0684 -12.9334 -12.8158 -12.5302 -12.2735 -12.1253 -11.8613 -11.5547 -11.4562 -11.1665 -10.8077 -10.4448 -10.2229 2.4608 2.8937 3.6987 4.5048 4.8517 5.7885 6.4961 7.2154 7.8368 8.0687 8.5326 8.8379 9.6910 10.2431 10.8355 13.0407 14.1118 14.9835 21.5977 22.0146 22.4507 23.1469 23.2567 23.5927 24.8957 25.1451 25.4362 25.8841 26.5006 26.9451 27.0841 27.9930 28.2758 29.3984 29.7711 30.0752 30.4148 30.7303 31.4371 31.4831 31.8288 32.0790 32.1749 33.2647 33.4740 33.6021 34.2217 34.4101 34.7424 34.9014 35.4371 36.3391 36.5948 36.6558 37.3661 37.6865 38.4965 39.8361 40.9403 41.6122 45.0721 45.5872 45.9375 46.8915 47.1028 47.3047 47.4256 47.6265 47.7862 47.9287 48.0920 48.2620 48.3617 48.5426 48.8392 48.9250 49.0691 49.2739 50.0789 51.6501 52.1696 52.9199 53.2657 53.5452 55.4222 57.0526 58.9851 64.0037 66.6161 67.2063 67.4729 68.2332 68.7422 69.0149 69.7918 71.8538 73.1761 73.5063 74.5927 75.5302 79.2188 81.7462 88.4999 88.9222 89.3530 270.2608 687.4190 688.5969 691.8850 694.9601 697.4204 890.6158 891.6792 899.8321 -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 0.504920 -0.875016 0.475652 -0.851939 0.463519 0.439142 0.429346 -0.801088 0.517099 -0.866449 0.459199 0.434543 -0.811536 0.454097 0.447285 0.720650 -0.382576 -0.393374 -0.363476 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 0.4951 8.8750 0.5243 8.8519 0.5365 0.5609 0.5707 8.8011 0.4829 8.8664 0.5408 0.5655 8.8115 0.5459 0.5527 4.2794 9.3826 9.3934 9.3635 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 0.5049 -0.8750 0.4757 -0.8519 0.4635 0.4391 0.4293 -0.8011 0.5171 -0.8664 0.4592 0.4345 -0.8115 0.4541 0.4473 0.7206 -0.3826 -0.3934 -0.3635 0.7623 1.6854 0.8002 1.6855 0.7962 0.7895 0.7969 1.8395 0.7537 1.6888 0.8127 0.8014 1.7452 0.7803 0.7823 3.6363 1.0341 1.0115 1.0463 0.7623 1.6854 0.8002 1.6855 0.7962 0.7895 0.7969 1.8395 0.7537 1.6888 0.8127 0.8014 1.7452 0.7803 0.7823 3.6363 1.0341 1.0115 1.0463 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6053 0.1552 0.6027 0.7866 0.2496 0.1957 0.7094 0.7978 0.1473 0.4978 0.6841 0.6655 0.7803 0.7692 0.7798 0.9116 0.9509 1.0021 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 10 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006798779 -705.340921158719 -1.10424 1.31238 0.20814 10.99279 -10.64951 0.34328 2.68371 -3.19113 -0.50743 0.64703 1.64462 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:2.0462,-.055,.1491;.3705,1.9716,1.5791;-.4272,2.2076,1.0212;-3.2431,.2722,.87;-2.5283,-.3775,.9122;.0669,1.9184,2.4884;-3.8685,-.0785,.2334;1.2207,-.1889,.6879;.8858,.7143,1.0876;-1.6977,2.3396,.0288;-2.3617,1.6841,.3361;-1.3874,1.9854,-.8093;3.1888,-.1321,-1.0755;3.1937,-1.0765,-1.2621;2.7832,.2701,-1.8491;.1923,-.9858,-.1273;-.8698,-1.2514,.7286;-.2141,-.1999,-1.2004;.8186,-2.1297,-.5495; 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 561.9061952927 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 2.059e-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:2.0462,-.055,.1491;.3705,1.9716,1.5791;-.4272,2.2076,1.0212;-3.2431,.2722,.87;-2.5283,-.3775,.9122;.0669,1.9184,2.4884;-3.8685,-.0785,.2334;1.2207,-.1889,.6879;.8858,.7143,1.0876;-1.6977,2.3396,.0288;-2.3617,1.6841,.3361;-1.3874,1.9854,-.8093;3.1888,-.1321,-1.0755;3.1937,-1.0765,-1.2621;2.7832,.2701,-1.8491;.1923,-.9858,-.1273;-.8698,-1.2514,.7286;-.2141,-.1999,-1.2004;.8186,-2.1297,-.5495; -705.40002800 561.90619529 -1267.30622329 -2097.87786601 830.57164272 -1406.60060875 701.20058075 2.00598894 41.000046702098 41.000046702098 82.000093404196 -44.219138755016 -3.737060013584 -47.956198768599 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 -681.8398 -681.6231 -681.4651 -531.6478 -531.5987 -530.9657 -530.7093 -530.4751 -192.3368 -35.7249 -34.4984 -34.3210 -31.9863 -31.5133 -30.9781 -30.7409 -30.2414 -17.9846 -17.7502 -17.3295 -16.8914 -16.6766 -16.2641 -15.9664 -15.3303 -15.0795 -13.9016 -13.4661 -13.0757 -12.9379 -12.8200 -12.5347 -12.2768 -12.1320 -11.8647 -11.5565 -11.4604 -11.1672 -10.8090 -10.4499 -10.2274 2.4641 2.8949 3.6997 4.5006 4.8585 5.7868 6.4918 7.2063 7.8344 8.0737 8.5287 8.8389 9.6790 10.2452 10.8239 13.0405 14.0911 14.9686 21.6076 22.0143 22.4500 23.1385 23.2580 23.5758 24.8956 25.1428 25.4389 25.8854 26.4977 26.9470 27.0876 27.9923 28.2822 29.3966 29.7777 30.0679 30.4287 30.7195 31.4352 31.4744 31.8235 32.0872 32.1655 33.2715 33.4852 33.6146 34.2248 34.4058 34.7406 34.8950 35.4408 36.3321 36.5923 36.6443 37.3550 37.6694 38.4827 39.8281 40.9383 41.5934 45.0724 45.5439 45.9203 46.8931 47.1027 47.3024 47.4176 47.6264 47.7790 47.9191 48.0912 48.2581 48.3655 48.5401 48.8238 48.9192 49.0559 49.2726 50.0685 51.6535 52.1634 52.9232 53.2694 53.5389 55.4341 57.0740 58.9544 64.0185 66.6070 67.2074 67.4743 68.2310 68.7659 69.0004 69.7888 71.8662 73.1450 73.5190 74.5994 75.5145 79.2136 81.7302 88.4896 88.8995 89.3361 270.2496 687.4173 688.5895 691.8850 694.9592 697.4224 890.6029 891.6732 899.8349 -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 0.504701 -0.874994 0.475603 -0.851973 0.463391 0.439163 0.429424 -0.800948 0.517050 -0.866347 0.459201 0.434564 -0.811579 0.454054 0.447249 0.721140 -0.382707 -0.393769 -0.363221 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 0.4953 8.8750 0.5244 8.8520 0.5366 0.5608 0.5706 8.8009 0.4830 8.8663 0.5408 0.5654 8.8116 0.5459 0.5528 4.2789 9.3827 9.3938 9.3632 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 0.5047 -0.8750 0.4756 -0.8520 0.4634 0.4392 0.4294 -0.8009 0.5170 -0.8663 0.4592 0.4346 -0.8116 0.4541 0.4472 0.7211 -0.3827 -0.3938 -0.3632 0.7625 1.6854 0.8003 1.6855 0.7963 0.7894 0.7969 1.8398 0.7537 1.6888 0.8127 0.8013 1.7451 0.7803 0.7824 3.6357 1.0340 1.0111 1.0467 0.7625 1.6854 0.8003 1.6855 0.7963 0.7894 0.7969 1.8398 0.7537 1.6888 0.8127 0.8013 1.7451 0.7803 0.7824 3.6357 1.0340 1.0111 1.0467 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6059 0.1548 0.6028 0.7866 0.2496 0.1957 0.7095 0.7977 0.1473 0.4979 0.6836 0.6654 0.7804 0.7694 0.7798 0.9113 0.9503 1.0026 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 10 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006801150 -705.340892318099 -1.13279 1.32929 0.19650 10.99554 -10.65279 0.34274 2.67607 -3.18022 -0.50416 0.64051 1.62805 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:2.0467,-.0563,.1531;.3704,1.9689,1.581;-.4255,2.2055,1.0206;-3.2436,.2744,.8705;-2.5284,-.3749,.9131;.065,1.9189,2.4897;-3.8684,-.0776,.2345;1.2216,-.1919,.6919;.8869,.7113,1.0914;-1.6941,2.3371,.0254;-2.3594,1.6833,.3334;-1.3822,1.9807,-.8111;3.184,-.1256,-1.0794;3.1946,-1.0703,-1.2637;2.7695,.2715,-1.851;.1936,-.9863,-.127;-.8744,-1.2467,.7236;-.2053,-.2003,-1.203;.8178,-2.1339,-.5438; 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 561.9858170625 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 0.010 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:2.0467,-.0563,.1531;.3704,1.9689,1.581;-.4255,2.2055,1.0206;-3.2436,.2744,.8705;-2.5284,-.3749,.9131;.065,1.9189,2.4897;-3.8684,-.0776,.2345;1.2216,-.1919,.6919;.8869,.7113,1.0914;-1.6941,2.3371,.0254;-2.3594,1.6833,.3334;-1.3822,1.9807,-.8111;3.184,-.1256,-1.0794;3.1946,-1.0703,-1.2637;2.7695,.2715,-1.851;.1936,-.9863,-.127;-.8744,-1.2467,.7236;-.2053,-.2003,-1.203;.8178,-2.1339,-.5438; -705.40001727 561.98581706 -1267.38583433 -2098.02717242 830.64133809 -1406.59877168 701.19875441 2.00599154 41.000049902758 41.000049902758 82.000099805516 -44.218957389143 -3.737037889155 -47.955995278299 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 -681.8472 -681.6327 -681.4694 -531.6437 -531.6079 -530.9645 -530.7045 -530.4748 -192.3489 -35.7294 -34.5033 -34.3258 -31.9908 -31.5139 -30.9798 -30.7418 -30.2418 -17.9879 -17.7554 -17.3271 -16.8938 -16.6783 -16.2671 -15.9702 -15.3330 -15.0838 -13.9045 -13.4651 -13.0836 -12.9391 -12.8225 -12.5382 -12.2785 -12.1373 -11.8659 -11.5614 -11.4664 -11.1703 -10.8111 -10.4481 -10.2277 2.4642 2.8982 3.7025 4.4997 4.8614 5.7851 6.4906 7.2022 7.8314 8.0773 8.5231 8.8400 9.6720 10.2411 10.8118 13.0304 14.0715 14.9519 21.6162 22.0116 22.4507 23.1361 23.2577 23.5660 24.8957 25.1394 25.4389 25.8844 26.4955 26.9492 27.0895 27.9897 28.2819 29.3932 29.7759 30.0660 30.4378 30.7141 31.4307 31.4696 31.8271 32.0956 32.1599 33.2700 33.4881 33.6333 34.2280 34.3973 34.7448 34.8939 35.4409 36.3177 36.5946 36.6416 37.3453 37.6498 38.4947 39.8205 40.9321 41.5759 45.0550 45.5405 45.9057 46.8942 47.1008 47.2908 47.4118 47.6183 47.7784 47.9179 48.0916 48.2603 48.3672 48.5322 48.8140 48.9166 49.0411 49.2741 50.0662 51.6499 52.1500 52.9247 53.2679 53.5418 55.4426 57.0893 58.9336 64.0261 66.6001 67.2122 67.4620 68.2341 68.7683 68.9786 69.7727 71.8701 73.1136 73.5510 74.6083 75.5047 79.2016 81.7145 88.4709 88.8856 89.3111 270.2309 687.4162 688.5915 691.8900 694.9587 697.4101 890.6004 891.6558 899.8246 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 0.504565 -0.875109 0.475584 -0.852013 0.463302 0.439214 0.429362 -0.800817 0.517098 -0.866410 0.459154 0.434609 -0.811567 0.453865 0.447378 0.721775 -0.382755 -0.393893 -0.363340 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 0.4954 8.8751 0.5244 8.8520 0.5367 0.5608 0.5706 8.8008 0.4829 8.8664 0.5408 0.5654 8.8116 0.5461 0.5526 4.2782 9.3828 9.3939 9.3633 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 0.5046 -0.8751 0.4756 -0.8520 0.4633 0.4392 0.4294 -0.8008 0.5171 -0.8664 0.4592 0.4346 -0.8116 0.4539 0.4474 0.7218 -0.3828 -0.3939 -0.3633 0.7626 1.6852 0.8003 1.6855 0.7965 0.7894 0.7969 1.8401 0.7537 1.6887 0.8128 0.8013 1.7451 0.7804 0.7824 3.6349 1.0340 1.0110 1.0465 0.7626 1.6852 0.8003 1.6855 0.7965 0.7894 0.7969 1.8401 0.7537 1.6887 0.8128 0.8013 1.7451 0.7804 0.7824 3.6349 1.0340 1.0110 1.0465 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6065 0.1545 0.6028 0.7866 0.2494 0.1957 0.7094 0.7978 0.1474 0.4981 0.6833 0.6654 0.7803 0.7697 0.7795 0.9109 0.9498 1.0027 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 10 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006805036 -705.340864694778 -1.14290 1.33684 0.19393 10.99529 -10.65543 0.33986 2.68190 -3.17937 -0.49747 0.63293 1.60877 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:2.0446,-.0573,.1558;.3712,1.9682,1.5799;-.4244,2.2044,1.019;-3.2409,.2755,.873;-2.526,-.3745,.9123;.0665,1.9235,2.4891;-3.8693,-.076,.2403;1.2199,-.1951,.6943;.885,.7074,1.0946;-1.6909,2.335,.021;-2.357,1.6827,.3307;-1.3778,1.9753,-.8137;3.1816,-.1214,-1.078;3.1996,-1.0659,-1.2628;2.7615,.2726,-1.8481;.1922,-.9866,-.1282;-.8773,-1.2497,.7197;-.2067,-.1973,-1.2015;.8172,-2.1329,-.5483; 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 562.1405498765 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 2.061e-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 0.010 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:2.0446,-.0573,.1558;.3712,1.9682,1.5799;-.4244,2.2044,1.019;-3.2409,.2755,.873;-2.526,-.3745,.9123;.0665,1.9235,2.4891;-3.8693,-.076,.2403;1.2199,-.1951,.6943;.885,.7074,1.0946;-1.6909,2.335,.021;-2.357,1.6827,.3307;-1.3778,1.9753,-.8137;3.1816,-.1214,-1.078;3.1996,-1.0659,-1.2628;2.7615,.2726,-1.8481;.1922,-.9866,-.1282;-.8773,-1.2497,.7197;-.2067,-.1973,-1.2015;.8172,-2.1329,-.5483; -705.40008193 562.14054988 -1267.54063181 -2098.33283951 830.79220770 -1406.59930307 701.19922113 2.00599097 41.000050573048 41.000050573048 82.000101146096 -44.218993885594 -3.737067300854 -47.956061186448 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 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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 -681.8503 -681.6392 -681.4702 -531.6443 -531.6132 -530.9646 -530.7010 -530.4708 -192.3526 -35.7340 -34.5065 -34.3299 -31.9948 -31.5154 -30.9788 -30.7393 -30.2384 -17.9885 -17.7586 -17.3285 -16.8936 -16.6774 -16.2662 -15.9739 -15.3357 -15.0870 -13.9075 -13.4651 -13.0882 -12.9378 -12.8243 -12.5395 -12.2778 -12.1394 -11.8653 -11.5656 -11.4694 -11.1742 -10.8117 -10.4447 -10.2250 2.4636 2.9022 3.7036 4.5052 4.8620 5.7838 6.4944 7.2013 7.8325 8.0805 8.5230 8.8412 9.6739 10.2396 10.8067 13.0248 14.0733 14.9481 21.6297 22.0105 22.4467 23.1415 23.2595 23.5672 24.8940 25.1407 25.4373 25.8815 26.4997 26.9481 27.0893 27.9823 28.2764 29.3953 29.7715 30.0658 30.4373 30.7121 31.4253 31.4706 31.8303 32.0939 32.1630 33.2649 33.4853 33.6371 34.2308 34.3957 34.7561 34.8946 35.4435 36.3069 36.6011 36.6517 37.3463 37.6419 38.5323 39.8296 40.9230 41.5786 45.0462 45.5592 45.8977 46.8926 47.1047 47.2875 47.4111 47.6095 47.7774 47.9215 48.0940 48.2622 48.3651 48.5323 48.8141 48.9200 49.0403 49.2788 50.0714 51.6458 52.1419 52.9286 53.2712 53.5466 55.4437 57.0931 58.9324 64.0258 66.6104 67.2205 67.4597 68.2403 68.7772 68.9736 69.7664 71.8670 73.0999 73.5708 74.6139 75.4967 79.2011 81.7101 88.4689 88.8907 89.3096 270.2296 687.4172 688.5999 691.8962 694.9632 697.4049 890.6075 891.6497 899.8246 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 0.504593 -0.875219 0.475524 -0.852222 0.463359 0.439184 0.429311 -0.800635 0.517013 -0.866532 0.459060 0.434720 -0.811525 0.453765 0.447479 0.721942 -0.382674 -0.393692 -0.363449 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 0.4954 8.8752 0.5245 8.8522 0.5366 0.5608 0.5707 8.8006 0.4830 8.8665 0.5409 0.5653 8.8115 0.5462 0.5525 4.2781 9.3827 9.3937 9.3634 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 0.5046 -0.8752 0.4755 -0.8522 0.4634 0.4392 0.4293 -0.8006 0.5170 -0.8665 0.4591 0.4347 -0.8115 0.4538 0.4475 0.7219 -0.3827 -0.3937 -0.3634 0.7626 1.6850 0.8004 1.6853 0.7965 0.7895 0.7969 1.8405 0.7538 1.6887 0.8129 0.8014 1.7452 0.7804 0.7824 3.6345 1.0342 1.0113 1.0464 0.7626 1.6850 0.8004 1.6853 0.7965 0.7895 0.7969 1.8405 0.7538 1.6887 0.8129 0.8014 1.7452 0.7804 0.7824 3.6345 1.0342 1.0113 1.0464 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6065 0.1544 0.6027 0.7866 0.2494 0.1958 0.7090 0.7978 0.1474 0.4983 0.6832 0.6655 0.7799 0.7699 0.7794 0.9108 0.9496 1.0027 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 10 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006809748 -705.340867190386 -1.13106 1.32715 0.19608 10.99462 -10.65714 0.33747 2.70037 -3.19053 -0.49016 0.62658 1.59263 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:2.0446,-.0573,.1558;.3712,1.9682,1.5799;-.4244,2.2044,1.019;-3.2409,.2755,.873;-2.526,-.3745,.9123;.0665,1.9235,2.4891;-3.8693,-.076,.2403;1.2199,-.1951,.6943;.885,.7074,1.0946;-1.6909,2.335,.021;-2.357,1.6827,.3307;-1.3778,1.9753,-.8137;3.1816,-.1214,-1.078;3.1996,-1.0659,-1.2628;2.7615,.2726,-1.8481;.1922,-.9866,-.1282;-.8773,-1.2497,.7197;-.2067,-.1973,-1.2015;.8172,-2.1329,-.5483; 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 562.1405498765 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 2.061e-02 Time for diagonalization 0.006 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 0.016 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:2.0446,-.0573,.1558;.3712,1.9682,1.5799;-.4244,2.2044,1.019;-3.2409,.2755,.873;-2.526,-.3745,.9123;.0665,1.9235,2.4891;-3.8693,-.076,.2403;1.2199,-.1951,.6943;.885,.7074,1.0946;-1.6909,2.335,.021;-2.357,1.6827,.3307;-1.3778,1.9753,-.8137;3.1816,-.1214,-1.078;3.1996,-1.0659,-1.2628;2.7615,.2726,-1.8481;.1922,-.9866,-.1282;-.8773,-1.2497,.7197;-.2067,-.1973,-1.2015;.8172,-2.1329,-.5483; -705.40008546 562.14054988 -1267.54063533 -2098.33297346 830.79233813 -1406.59954388 701.19945842 2.00599063 41.000050573555 41.000050573555 82.000101147110 -44.219000114180 -3.737067307452 -47.956067421632 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 -681.8508 -681.6427 -681.4677 -531.6440 -531.6151 -530.9636 -530.6993 -530.4722 -192.3522 -35.7342 -34.5067 -34.3298 -31.9952 -31.5154 -30.9788 -30.7389 -30.2386 -17.9887 -17.7588 -17.3284 -16.8934 -16.6771 -16.2665 -15.9742 -15.3359 -15.0867 -13.9075 -13.4651 -13.0885 -12.9378 -12.8244 -12.5394 -12.2777 -12.1395 -11.8650 -11.5661 -11.4694 -11.1744 -10.8115 -10.4443 -10.2253 2.4637 2.9022 3.7037 4.5052 4.8621 5.7839 6.4945 7.2013 7.8324 8.0805 8.5229 8.8412 9.6738 10.2395 10.8067 13.0249 14.0735 14.9483 21.6298 22.0105 22.4466 23.1416 23.2594 23.5672 24.8940 25.1407 25.4373 25.8817 26.4997 26.9482 27.0893 27.9824 28.2763 29.3953 29.7716 30.0658 30.4373 30.7120 31.4252 31.4707 31.8305 32.0939 32.1632 33.2649 33.4852 33.6372 34.2308 34.3953 34.7560 34.8948 35.4436 36.3070 36.6009 36.6518 37.3465 37.6420 38.5320 39.8295 40.9230 41.5784 45.0462 45.5590 45.8978 46.8927 47.1049 47.2875 47.4110 47.6095 47.7778 47.9219 48.0938 48.2623 48.3651 48.5321 48.8141 48.9199 49.0401 49.2789 50.0717 51.6457 52.1418 52.9285 53.2713 53.5467 55.4439 57.0929 58.9323 64.0259 66.6105 67.2205 67.4598 68.2403 68.7774 68.9737 69.7665 71.8671 73.0997 73.5710 74.6137 75.4968 79.2009 81.7099 88.4684 88.8908 89.3101 270.2300 687.4173 688.6002 691.8970 694.9626 697.4040 890.6059 891.6508 899.8240 -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 0.504601 -0.875198 0.475522 -0.852198 0.463350 0.439177 0.429301 -0.800667 0.517016 -0.866556 0.459063 0.434730 -0.811520 0.453763 0.447478 0.721970 -0.382679 -0.393725 -0.363428 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 0.4954 8.8752 0.5245 8.8522 0.5367 0.5608 0.5707 8.8007 0.4830 8.8666 0.5409 0.5653 8.8115 0.5462 0.5525 4.2780 9.3827 9.3937 9.3634 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 0.5046 -0.8752 0.4755 -0.8522 0.4633 0.4392 0.4293 -0.8007 0.5170 -0.8666 0.4591 0.4347 -0.8115 0.4538 0.4475 0.7220 -0.3827 -0.3937 -0.3634 0.7626 1.6850 0.8004 1.6853 0.7965 0.7895 0.7969 1.8404 0.7538 1.6887 0.8129 0.8014 1.7452 0.7804 0.7824 3.6345 1.0342 1.0113 1.0464 0.7626 1.6850 0.8004 1.6853 0.7965 0.7895 0.7969 1.8404 0.7538 1.6887 0.8129 0.8014 1.7452 0.7804 0.7824 3.6345 1.0342 1.0113 1.0464 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6065 0.1544 0.6027 0.7866 0.2494 0.1958 0.7090 0.7978 0.1475 0.4983 0.6832 0.6655 0.7799 0.7699 0.7794 0.9107 0.9495 1.0027 0 7 0 12 1 2 1 5 1 8 2 9 3 4 3 6 3 10 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006809748 -705.340870716317 -1.13106 1.32720 0.19614 10.99462 -10.65719 0.33743 2.70037 -3.19057 -0.49020 0.62660 1.59269