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:-.6372,1.572,-1.1743;1.8604,1.6643,.5512;2.6585,1.9791,.1215;.0592,-1.3492,2.8147;-.0563,-2.3017,2.8059;2.1211,.848,1.073;-.4983,-1.0237,2.0951;.1011,.9199,-1.0396;.8303,1.2675,-.3798;-2.1368,2.2424,-1.4625;-2.4733,1.6537,-2.1459;-2.6679,2.0477,-.6846;2.4391,-.5935,1.7164;1.6557,-.8568,2.2479;2.411,-1.1883,.9602;-.4527,-.4891,-.7896;.6291,-1.3326,-.6869;-1.1856,-.4614,.4115;-1.2815,-.7813,-1.8425; 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 561.2046027651 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 2.050e-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 0.018 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:-.6372,1.572,-1.1743;1.8604,1.6643,.5512;2.6585,1.9791,.1215;.0592,-1.3492,2.8147;-.0563,-2.3017,2.8059;2.1211,.848,1.073;-.4983,-1.0237,2.0951;.1011,.9199,-1.0396;.8303,1.2675,-.3798;-2.1368,2.2424,-1.4625;-2.4733,1.6537,-2.1459;-2.6679,2.0477,-.6846;2.4391,-.5935,1.7164;1.6557,-.8568,2.2479;2.411,-1.1883,.9602;-.4527,-.4891,-.7896;.6291,-1.3326,-.6869;-1.1856,-.4614,.4115;-1.2815,-.7813,-1.8425; -705.39995067 561.20460277 -1266.60455343 -2096.56271692 829.95816348 -1406.58958326 701.18963259 2.00600454 41.000043564375 41.000043564375 82.000087128750 -44.218108898821 -3.737006636034 -47.955115534855 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 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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 0.0000 -681.8096 -681.6014 -681.4436 -531.6803 -531.5866 -530.9353 -530.6113 -530.4354 -192.3243 -35.6884 -34.4300 -34.3329 -31.9852 -31.5213 -30.9359 -30.6611 -30.1865 -18.0602 -17.7058 -17.3609 -16.8326 -16.5711 -16.2139 -15.9032 -15.3316 -15.0421 -13.8689 -13.4535 -13.0972 -12.9946 -12.7364 -12.4246 -12.2463 -12.0638 -11.8043 -11.5365 -11.4619 -11.1928 -10.7959 -10.3479 -10.1982 2.4747 2.9622 3.6420 4.6760 4.8290 5.9491 6.3271 7.1181 7.8684 8.1990 8.5200 8.7587 9.7608 10.2906 10.8163 12.8252 14.2642 15.0041 21.3947 22.0982 22.2999 23.1800 23.4103 24.2937 24.7166 24.9492 25.6040 25.8021 26.5107 26.9043 27.3215 27.6527 28.3464 29.5406 29.6858 29.8948 30.6625 30.9561 31.3176 31.4205 31.8973 32.0487 32.6343 33.3828 33.4543 33.6353 33.9976 34.4276 34.6768 34.8995 35.3447 36.1660 36.4349 36.9321 37.4424 37.6054 38.9508 39.9533 41.0397 41.6068 45.0690 45.6645 45.9616 46.7977 47.0682 47.2383 47.4964 47.6895 47.9021 47.9414 48.2468 48.2649 48.3415 48.5235 48.7444 48.9479 48.9821 49.3453 50.3414 51.3596 52.4416 52.5187 53.1504 53.6201 56.1143 56.7908 58.9069 63.9429 66.4985 66.9121 67.5441 67.9549 68.7997 69.3726 69.6754 71.8190 73.3255 73.5968 74.3544 75.6569 79.2948 81.7755 88.4864 88.8329 89.5171 270.1730 687.4851 688.6102 691.7906 694.9795 697.4419 890.4005 891.9029 899.8137 -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 0.504190 -0.875286 0.436142 -0.848327 0.427299 0.476686 0.461002 -0.804721 0.516911 -0.812060 0.453827 0.448926 -0.868437 0.462980 0.434780 0.728159 -0.374452 -0.403680 -0.363939 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 0.4958 8.8753 0.5639 8.8483 0.5727 0.5233 0.5390 8.8047 0.4831 8.8121 0.5462 0.5511 8.8684 0.5370 0.5652 4.2718 9.3745 9.4037 9.3639 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 0.5042 -0.8753 0.4361 -0.8483 0.4273 0.4767 0.4610 -0.8047 0.5169 -0.8121 0.4538 0.4489 -0.8684 0.4630 0.4348 0.7282 -0.3745 -0.4037 -0.3639 0.7638 1.6822 0.7916 1.6888 0.7982 0.7992 0.7989 1.8338 0.7538 1.7452 0.7802 0.7809 1.6899 0.8087 0.8026 3.6243 1.0360 1.0084 1.0456 0.7638 1.6822 0.7916 1.6888 0.7982 0.7992 0.7989 1.8338 0.7538 1.7452 0.7802 0.7809 1.6899 0.8087 0.8026 3.6243 1.0360 1.0084 1.0456 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6025 0.1582 0.7890 0.5993 0.2529 0.7992 0.7122 0.1440 0.1983 0.4944 0.6854 0.7701 0.7785 0.6662 0.7781 0.9728 0.8835 1.0023 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006761785 -705.340679695708 5.18944 -5.47899 -0.28954 6.70051 -6.14997 0.55054 7.30727 -7.41828 -0.11101 0.63187 1.60608 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:-.6374,1.5728,-1.1724;1.8608,1.664,.551;2.6599,1.9786,.1219;.0592,-1.3485,2.817;-.0592,-2.3002,2.8102;2.1204,.8475,1.0728;-.496,-1.0227,2.0958;.1016,.9208,-1.0398;.8308,1.2677,-.3796;-2.138,2.2408,-1.4611;-2.472,1.6524,-2.146;-2.6714,2.0457,-.6854;2.4379,-.5949,1.7149;1.6552,-.8555,2.2484;2.4065,-1.1895,.96;-.4508,-.4883,-.7916;.6304,-1.3324,-.6935;-1.1796,-.4642,.4119;-1.2824,-.7771,-1.8429; 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 561.2737950218 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 2.047e-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:-.6374,1.5728,-1.1724;1.8608,1.664,.551;2.6599,1.9786,.1219;.0592,-1.3485,2.817;-.0592,-2.3002,2.8102;2.1204,.8475,1.0728;-.496,-1.0227,2.0958;.1016,.9208,-1.0398;.8308,1.2677,-.3796;-2.138,2.2408,-1.4611;-2.472,1.6524,-2.146;-2.6714,2.0457,-.6854;2.4379,-.5949,1.7149;1.6552,-.8555,2.2484;2.4065,-1.1895,.96;-.4508,-.4883,-.7916;.6304,-1.3324,-.6935;-1.1796,-.4642,.4119;-1.2824,-.7771,-1.8429; -705.39998855 561.27379502 -1266.67378357 -2096.69834342 830.02455985 -1406.59642529 701.19643674 2.00599483 41.000046585010 41.000046585010 82.000093170021 -44.218954366404 -3.737109824072 -47.956064190476 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 -681.8084 -681.6002 -681.4450 -531.6797 -531.5870 -530.9374 -530.6085 -530.4373 -192.3204 -35.6914 -34.4298 -34.3364 -31.9868 -31.5229 -30.9387 -30.6623 -30.1935 -18.0622 -17.7088 -17.3614 -16.8333 -16.5782 -16.2208 -15.9046 -15.3336 -15.0441 -13.8711 -13.4543 -13.0979 -12.9957 -12.7375 -12.4244 -12.2485 -12.0629 -11.8053 -11.5371 -11.4622 -11.1932 -10.7968 -10.3473 -10.2021 2.4773 2.9640 3.6422 4.6824 4.8328 5.9536 6.3288 7.1187 7.8698 8.2088 8.5210 8.7584 9.7642 10.2958 10.8245 12.8242 14.2724 15.0117 21.3908 22.0967 22.3010 23.1822 23.4147 24.2924 24.7143 24.9490 25.6064 25.8037 26.5081 26.9088 27.3190 27.6525 28.3500 29.5380 29.6821 29.8941 30.6535 30.9575 31.3201 31.4217 31.8993 32.0481 32.6381 33.3890 33.4519 33.6340 33.9982 34.4228 34.6827 34.8959 35.3441 36.1737 36.4466 36.9410 37.4492 37.6033 38.9727 39.9535 41.0379 41.6062 45.0755 45.6850 45.9650 46.7986 47.0666 47.2399 47.4950 47.6902 47.9002 47.9431 48.2451 48.2751 48.3360 48.5229 48.7451 48.9567 48.9873 49.3473 50.3457 51.3602 52.4477 52.5245 53.1487 53.6145 56.1300 56.7962 58.9292 63.9472 66.5150 66.9273 67.5599 67.9643 68.7976 69.3642 69.6863 71.8288 73.3307 73.6243 74.3644 75.6514 79.3065 81.7976 88.4860 88.8443 89.5332 270.1943 687.4864 688.6168 691.7915 694.9759 697.4463 890.4095 891.9091 899.8210 -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 0.504265 -0.875274 0.436207 -0.848609 0.427370 0.476687 0.460938 -0.804386 0.516966 -0.812169 0.453863 0.448927 -0.868656 0.462977 0.435011 0.727399 -0.374050 -0.403562 -0.363905 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 0.4957 8.8753 0.5638 8.8486 0.5726 0.5233 0.5391 8.8044 0.4830 8.8122 0.5461 0.5511 8.8687 0.5370 0.5650 4.2726 9.3741 9.4036 9.3639 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 0.5043 -0.8753 0.4362 -0.8486 0.4274 0.4767 0.4609 -0.8044 0.5170 -0.8122 0.4539 0.4489 -0.8687 0.4630 0.4350 0.7274 -0.3741 -0.4036 -0.3639 0.7637 1.6822 0.7916 1.6884 0.7982 0.7992 0.7990 1.8343 0.7537 1.7451 0.7802 0.7809 1.6898 0.8087 0.8025 3.6252 1.0365 1.0085 1.0456 0.7637 1.6822 0.7916 1.6884 0.7982 0.7992 0.7990 1.8343 0.7537 1.7451 0.7802 0.7809 1.6898 0.8087 0.8025 3.6252 1.0365 1.0085 1.0456 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6025 0.1581 0.7890 0.5993 0.2529 0.7992 0.7121 0.1439 0.1982 0.4943 0.6860 0.7700 0.7785 0.6663 0.7778 0.9733 0.8835 1.0021 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006762417 -705.340679393336 5.17135 -5.46530 -0.29396 6.69749 -6.14463 0.55286 7.32535 -7.43371 -0.10837 0.63546 1.61520 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:-.6374,1.5743,-1.1701;1.8612,1.6643,.5517;2.6606,1.9795,.1233;.0577,-1.3449,2.821;-.063,-2.2962,2.8209;2.1206,.8468,1.0715;-.4947,-1.0225,2.0961;.1029,.923,-1.0403;.8324,1.2692,-.3799;-2.1402,2.2381,-1.459;-2.4691,1.649,-2.1457;-2.6768,2.0409,-.686;2.4345,-.5972,1.7121;1.6558,-.8598,2.25;2.4004,-1.1915,.9573;-.4476,-.4865,-.7951;.6325,-1.3324,-.705;-1.1697,-.4669,.4126;-1.2842,-.77,-1.8437; 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 561.3484061998 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 2.045e-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:-.6374,1.5743,-1.1701;1.8612,1.6643,.5517;2.6606,1.9795,.1233;.0577,-1.3449,2.821;-.063,-2.2962,2.8209;2.1206,.8468,1.0715;-.4947,-1.0225,2.0961;.1029,.923,-1.0403;.8324,1.2692,-.3799;-2.1402,2.2381,-1.459;-2.4691,1.649,-2.1457;-2.6768,2.0409,-.686;2.4345,-.5972,1.7121;1.6558,-.8598,2.25;2.4004,-1.1915,.9573;-.4476,-.4865,-.7951;.6325,-1.3324,-.705;-1.1697,-.4669,.4126;-1.2842,-.77,-1.8437; -705.40004460 561.34840620 -1266.74845080 -2096.84800443 830.09955362 -1406.59856396 701.19851936 2.00599192 41.000050034171 41.000050034171 82.000100068341 -44.219297083251 -3.737183041619 -47.956480124870 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 -681.8054 -681.5978 -681.4466 -531.6734 -531.5872 -530.9400 -530.6038 -530.4311 -192.3165 -35.6922 -34.4275 -34.3395 -31.9859 -31.5211 -30.9391 -30.6605 -30.1936 -18.0642 -17.7109 -17.3557 -16.8346 -16.5816 -16.2225 -15.9023 -15.3343 -15.0439 -13.8713 -13.4526 -13.0972 -12.9921 -12.7372 -12.4233 -12.2499 -12.0602 -11.8049 -11.5352 -11.4617 -11.1911 -10.7975 -10.3473 -10.1990 2.4832 2.9675 3.6431 4.6838 4.8383 5.9606 6.3303 7.1233 7.8690 8.2200 8.5241 8.7566 9.7729 10.2995 10.8355 12.8194 14.2782 15.0151 21.3858 22.0994 22.3042 23.1869 23.4240 24.2914 24.7148 24.9492 25.6102 25.8019 26.5043 26.9063 27.3173 27.6484 28.3481 29.5360 29.6805 29.8935 30.6408 30.9704 31.3198 31.4132 31.9003 32.0507 32.6495 33.3947 33.4534 33.6335 34.0005 34.4148 34.6954 34.8965 35.3436 36.1905 36.4595 36.9541 37.4573 37.5966 38.9916 39.9512 41.0334 41.6048 45.0861 45.7039 45.9632 46.8014 47.0668 47.2470 47.4936 47.6897 47.8989 47.9470 48.2474 48.2848 48.3393 48.5283 48.7476 48.9607 48.9973 49.3505 50.3457 51.3547 52.4567 52.5303 53.1451 53.6075 56.1465 56.8072 58.9518 63.9512 66.5319 66.9424 67.5741 67.9685 68.8081 69.3627 69.6954 71.8383 73.3228 73.6328 74.3796 75.6560 79.3211 81.8197 88.4756 88.8565 89.5428 270.2140 687.4911 688.6264 691.7923 694.9692 697.4492 890.4145 891.9151 899.8249 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 0.504322 -0.875148 0.436201 -0.848860 0.427201 0.476848 0.460933 -0.804022 0.516998 -0.812237 0.453846 0.448885 -0.868742 0.462896 0.435103 0.726973 -0.373565 -0.403535 -0.364097 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 0.4957 8.8751 0.5638 8.8489 0.5728 0.5232 0.5391 8.8040 0.4830 8.8122 0.5462 0.5511 8.8687 0.5371 0.5649 4.2730 9.3736 9.4035 9.3641 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 0.5043 -0.8751 0.4362 -0.8489 0.4272 0.4768 0.4609 -0.8040 0.5170 -0.8122 0.4538 0.4489 -0.8687 0.4629 0.4351 0.7270 -0.3736 -0.4035 -0.3641 0.7636 1.6825 0.7916 1.6880 0.7983 0.7990 0.7991 1.8347 0.7536 1.7450 0.7804 0.7809 1.6896 0.8089 0.8024 3.6256 1.0371 1.0085 1.0453 0.7636 1.6825 0.7916 1.6880 0.7983 0.7990 0.7991 1.8347 0.7536 1.7450 0.7804 0.7809 1.6896 0.8089 0.8024 3.6256 1.0371 1.0085 1.0453 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6025 0.1580 0.7890 0.5994 0.2530 0.7993 0.7118 0.1439 0.1979 0.4941 0.6868 0.7698 0.7786 0.6665 0.7777 0.9740 0.8831 1.0015 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006762172 -705.340676551348 5.14684 -5.44020 -0.29336 6.68128 -6.13395 0.54733 7.35727 -7.45956 -0.10229 0.62936 1.59970 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:-.6366,1.575,-1.1698;1.8621,1.6648,.5526;2.6619,1.9789,.1246;.0577,-1.3439,2.8229;-.0653,-2.2951,2.8267;2.12,.8467,1.0724;-.4937,-1.0228,2.0965;.1044,.9244,-1.0402;.8328,1.2708,-.3785;-2.1414,2.2361,-1.4587;-2.4684,1.6455,-2.1451;-2.6775,2.0375,-.6855;2.4341,-.5991,1.7098;1.6545,-.8575,2.2485;2.3961,-1.1927,.954;-.4463,-.4853,-.7966;.6327,-1.333,-.7099;-1.1664,-.4671,.4126;-1.2847,-.7663,-1.8447; 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 561.3301692715 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 2.045e-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 0.017 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:-.6366,1.575,-1.1698;1.8621,1.6648,.5526;2.6619,1.9789,.1246;.0577,-1.3439,2.8229;-.0653,-2.2951,2.8267;2.12,.8467,1.0724;-.4937,-1.0228,2.0965;.1044,.9244,-1.0402;.8328,1.2708,-.3785;-2.1414,2.2361,-1.4587;-2.4684,1.6455,-2.1451;-2.6775,2.0375,-.6855;2.4341,-.5991,1.7098;1.6545,-.8575,2.2485;2.3961,-1.1927,.954;-.4463,-.4853,-.7966;.6327,-1.333,-.7099;-1.1664,-.4671,.4126;-1.2847,-.7663,-1.8447; -705.40006917 561.33016927 -1266.73023844 -2096.80649476 830.07625632 -1406.59580386 701.19573469 2.00599595 41.000053791012 41.000053791012 82.000107582025 -44.218906036471 -3.737148685427 -47.956054721898 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 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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 0.0000 -681.8089 -681.6019 -681.4514 -531.6716 -531.5915 -530.9416 -530.6053 -530.4365 -192.3220 -35.6948 -34.4304 -34.3427 -31.9870 -31.5205 -30.9405 -30.6604 -30.1924 -18.0676 -17.7129 -17.3521 -16.8377 -16.5846 -16.2223 -15.9026 -15.3380 -15.0459 -13.8715 -13.4522 -13.0997 -12.9933 -12.7402 -12.4265 -12.2522 -12.0631 -11.8073 -11.5372 -11.4650 -11.1920 -10.8002 -10.3455 -10.2028 2.4845 2.9658 3.6417 4.6801 4.8396 5.9580 6.3249 7.1207 7.8662 8.2210 8.5214 8.7548 9.7663 10.2953 10.8323 12.8138 14.2735 15.0082 21.3815 22.0986 22.3060 23.1877 23.4253 24.2859 24.7131 24.9466 25.6098 25.7995 26.4978 26.8991 27.3159 27.6466 28.3510 29.5320 29.6782 29.8904 30.6318 30.9655 31.3176 31.4122 31.8982 32.0455 32.6570 33.3944 33.4554 33.6292 33.9964 34.4089 34.6959 34.8900 35.3399 36.1967 36.4606 36.9583 37.4591 37.5910 39.0123 39.9429 41.0238 41.5971 45.0824 45.6978 45.9587 46.7993 47.0645 47.2499 47.4901 47.6876 47.8940 47.9501 48.2425 48.2879 48.3334 48.5283 48.7450 48.9522 48.9981 49.3477 50.3528 51.3546 52.4530 52.5317 53.1385 53.6018 56.1464 56.8116 58.9465 63.9513 66.5236 66.9325 67.5670 67.9497 68.8048 69.3545 69.6892 71.8381 73.3116 73.6375 74.3617 75.6376 79.3078 81.8154 88.4632 88.8560 89.5302 270.2056 687.4902 688.6243 691.7895 694.9650 697.4425 890.4054 891.9122 899.8176 -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 0.504302 -0.875149 0.436326 -0.848937 0.427255 0.476744 0.460821 -0.803945 0.517006 -0.812275 0.453858 0.448834 -0.868790 0.462895 0.435228 0.727198 -0.373374 -0.403644 -0.364353 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 0.4957 8.8751 0.5637 8.8489 0.5727 0.5233 0.5392 8.8039 0.4830 8.8123 0.5461 0.5512 8.8688 0.5371 0.5648 4.2728 9.3734 9.4036 9.3644 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 0.5043 -0.8751 0.4363 -0.8489 0.4273 0.4767 0.4608 -0.8039 0.5170 -0.8123 0.4539 0.4488 -0.8688 0.4629 0.4352 0.7272 -0.3734 -0.4036 -0.3644 0.7636 1.6825 0.7915 1.6878 0.7983 0.7991 0.7992 1.8349 0.7536 1.7450 0.7805 0.7810 1.6897 0.8088 0.8024 3.6253 1.0375 1.0084 1.0449 0.7636 1.6825 0.7915 1.6878 0.7983 0.7991 0.7992 1.8349 0.7536 1.7450 0.7805 0.7810 1.6897 0.8088 0.8024 3.6253 1.0375 1.0084 1.0449 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6026 0.1580 0.7889 0.5994 0.2531 0.7993 0.7118 0.1438 0.1981 0.4940 0.6869 0.7697 0.7787 0.6665 0.7774 0.9742 0.8829 1.0010 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006763036 -705.340677149427 5.13563 -5.43205 -0.29643 6.67231 -6.12683 0.54549 7.37359 -7.47089 -0.09731 0.62841 1.59728 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:-.6366,1.575,-1.1698;1.8621,1.6648,.5526;2.6619,1.9789,.1246;.0577,-1.3439,2.8229;-.0653,-2.2951,2.8267;2.12,.8467,1.0724;-.4937,-1.0228,2.0965;.1044,.9244,-1.0402;.8328,1.2708,-.3785;-2.1414,2.2361,-1.4587;-2.4684,1.6455,-2.1451;-2.6775,2.0375,-.6855;2.4341,-.5991,1.7098;1.6545,-.8575,2.2485;2.3961,-1.1927,.954;-.4463,-.4853,-.7966;.6327,-1.333,-.7099;-1.1664,-.4671,.4126;-1.2847,-.7663,-1.8447; 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 561.3301692715 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 2.045e-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:-.6366,1.575,-1.1698;1.8621,1.6648,.5526;2.6619,1.9789,.1246;.0577,-1.3439,2.8229;-.0653,-2.2951,2.8267;2.12,.8467,1.0724;-.4937,-1.0228,2.0965;.1044,.9244,-1.0402;.8328,1.2708,-.3785;-2.1414,2.2361,-1.4587;-2.4684,1.6455,-2.1451;-2.6775,2.0375,-.6855;2.4341,-.5991,1.7098;1.6545,-.8575,2.2485;2.3961,-1.1927,.954;-.4463,-.4853,-.7966;.6327,-1.333,-.7099;-1.1664,-.4671,.4126;-1.2847,-.7663,-1.8447; -705.40006369 561.33016927 -1266.73023297 -2096.80629514 830.07606217 -1406.59546506 701.19540136 2.00599642 41.000053790805 41.000053790805 82.000107581611 -44.218896118720 -3.737148355534 -47.956044474253 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 -681.8088 -681.6021 -681.4518 -531.6714 -531.5913 -530.9433 -530.6030 -530.4344 -192.3221 -35.6949 -34.4304 -34.3429 -31.9871 -31.5205 -30.9405 -30.6600 -30.1918 -18.0677 -17.7130 -17.3521 -16.8382 -16.5841 -16.2219 -15.9025 -15.3380 -15.0460 -13.8717 -13.4523 -13.0997 -12.9930 -12.7401 -12.4266 -12.2521 -12.0630 -11.8072 -11.5372 -11.4650 -11.1920 -10.8007 -10.3449 -10.2021 2.4844 2.9659 3.6418 4.6804 4.8396 5.9581 6.3249 7.1207 7.8661 8.2211 8.5214 8.7547 9.7662 10.2952 10.8322 12.8138 14.2734 15.0082 21.3814 22.0986 22.3060 23.1876 23.4255 24.2859 24.7131 24.9465 25.6098 25.7999 26.4978 26.8994 27.3160 27.6466 28.3513 29.5321 29.6782 29.8905 30.6318 30.9656 31.3178 31.4124 31.8983 32.0453 32.6572 33.3943 33.4554 33.6293 33.9964 34.4090 34.6959 34.8901 35.3399 36.1966 36.4607 36.9582 37.4591 37.5909 39.0125 39.9430 41.0239 41.5971 45.0824 45.6978 45.9587 46.7993 47.0644 47.2499 47.4902 47.6872 47.8942 47.9505 48.2427 48.2882 48.3337 48.5285 48.7450 48.9523 48.9983 49.3475 50.3532 51.3546 52.4530 52.5317 53.1383 53.6022 56.1464 56.8115 58.9465 63.9513 66.5239 66.9326 67.5669 67.9501 68.8047 69.3544 69.6892 71.8380 73.3117 73.6378 74.3621 75.6373 79.3076 81.8153 88.4631 88.8559 89.5302 270.2055 687.4904 688.6255 691.7902 694.9658 697.4423 890.4054 891.9120 899.8175 -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 0.504301 -0.875173 0.436337 -0.848907 0.427243 0.476746 0.460807 -0.803938 0.517008 -0.812272 0.453857 0.448832 -0.868764 0.462882 0.435219 0.727196 -0.373373 -0.403642 -0.364356 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 0.4957 8.8752 0.5637 8.8489 0.5728 0.5233 0.5392 8.8039 0.4830 8.8123 0.5461 0.5512 8.8688 0.5371 0.5648 4.2728 9.3734 9.4036 9.3644 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 0.5043 -0.8752 0.4363 -0.8489 0.4272 0.4767 0.4608 -0.8039 0.5170 -0.8123 0.4539 0.4488 -0.8688 0.4629 0.4352 0.7272 -0.3734 -0.4036 -0.3644 0.7636 1.6825 0.7915 1.6878 0.7983 0.7991 0.7992 1.8349 0.7536 1.7450 0.7805 0.7810 1.6897 0.8089 0.8024 3.6253 1.0375 1.0084 1.0449 0.7636 1.6825 0.7915 1.6878 0.7983 0.7991 0.7992 1.8349 0.7536 1.7450 0.7805 0.7810 1.6897 0.8089 0.8024 3.6253 1.0375 1.0084 1.0449 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6026 0.1580 0.7889 0.5994 0.2531 0.7993 0.7118 0.1438 0.1981 0.4940 0.6869 0.7697 0.7787 0.6665 0.7774 0.9742 0.8829 1.0009 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 13 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006763036 -705.340671675058 5.13563 -5.43196 -0.29633 6.67231 -6.12684 0.54547 7.37359 -7.47091 -0.09733 0.62835 1.59714