Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.5144,.0601,-.3959;-1.2893,.1706,.2298;-.0496,-.8595,-.2692;-.8231,-4.6685,1.372;.3478,-2.7945,.5164;1.4058,4.682,-1.933;1.0299,1.9797,-.1503;1.896,1.8139,.2302;-2.5257,.3114,1.2192;-3.411,.4133,.8591;1.1598,2.6192,-.8906;-2.478,.8696,1.9996;.6731,-2.1079,-.1116;.9186,-2.5593,-.9228;-.1915,-3.9787,1.5881;.3933,-4.3414,2.2592;1.5223,3.7407,-2.0789;1.4477,3.5973,-3.0247;.1538,.8561,-.3079; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.1752396397 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 2.291e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.009 sec 1 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 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.5144,.0601,-.3959;-1.2893,.1706,.2298;-.0496,-.8595,-.2692;-.8231,-4.6685,1.372;.3478,-2.7945,.5164;1.4058,4.682,-1.933;1.0299,1.9797,-.1503;1.896,1.8139,.2302;-2.5257,.3114,1.2192;-3.411,.4133,.8591;1.1598,2.6192,-.8906;-2.478,.8696,1.9996;.6731,-2.1079,-.1116;.9186,-2.5593,-.9228;-.1915,-3.9787,1.5881;.3933,-4.3414,2.2592;1.5223,3.7407,-2.0789;1.4477,3.5973,-3.0247;.1538,.8561,-.3079; -458.05325489 270.17523964 -728.22849453 -1159.61629869 431.38780416 -913.36558044 455.31232555 2.00601989 29.999997780889 29.999997780889 59.999995561778 -30.116205389265 -2.677915834331 -32.794121223596 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 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 -535.0414 -534.7317 -534.2016 -534.1622 -534.1566 -534.1551 -35.5845 -34.6787 -34.3805 -34.2841 -33.9660 -33.8399 -21.2368 -21.1973 -20.5575 -20.1808 -20.1624 -20.0466 -20.0297 -17.5864 -16.6716 -16.5432 -15.8591 -15.3827 -15.1138 -14.5201 -14.1502 -14.0353 -13.9457 -13.9289 -0.5943 -0.2371 -0.1827 0.7214 1.0179 1.9055 2.2646 2.3218 3.0974 4.8474 5.3208 6.5478 7.2682 17.6265 17.9055 18.3910 19.1094 19.5033 19.6257 20.1899 20.6496 21.7630 21.9190 22.0428 22.3235 22.8674 22.9234 23.1989 23.4543 24.1920 24.2975 24.5563 27.4924 27.9357 28.1430 28.2563 28.4395 28.8615 28.9477 29.5666 30.0471 30.9390 32.7030 34.5850 42.5028 43.1679 43.2882 44.2367 44.3265 44.3986 44.5702 44.6449 44.6843 44.7476 44.8154 44.8499 44.8701 45.0454 45.1485 45.4885 45.7856 46.2866 47.0450 48.2549 48.5630 49.7292 50.0505 61.3590 61.7776 61.8582 65.0407 65.2942 68.3428 68.8372 68.9162 70.2076 71.9170 72.1290 74.8769 76.4719 682.6492 684.1357 685.0998 689.5174 691.0016 694.3346 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.898552 0.503205 0.510965 0.454073 0.486791 0.456144 -0.882857 0.454228 -0.828051 0.463060 0.489665 0.461932 -0.880772 0.452381 -0.832167 0.455809 -0.832729 0.455009 0.511864 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8986 0.4968 0.4890 0.5459 0.5132 0.5439 8.8829 0.5458 8.8281 0.5369 0.5103 0.5381 8.8808 0.5476 8.8322 0.5442 8.8327 0.5450 0.4881 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8986 0.5032 0.5110 0.4541 0.4868 0.4561 -0.8829 0.4542 -0.8281 0.4631 0.4897 0.4619 -0.8808 0.4524 -0.8322 0.4558 -0.8327 0.4550 0.5119 1.6809 0.7742 0.7628 0.7765 0.7869 0.7748 1.6779 0.7771 1.7289 0.7688 0.7845 0.7698 1.6794 0.7787 1.7091 0.7750 1.7102 0.7759 0.7606 1.6809 0.7742 0.7628 0.7765 0.7869 0.7748 1.6779 0.7771 1.7289 0.7688 0.7845 0.7698 1.6794 0.7787 1.7091 0.7750 1.7102 0.7759 0.7606 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5885 0.5217 0.5164 0.1811 0.2369 0.7756 0.6358 0.1483 0.7739 0.7752 0.6310 0.2400 0.7676 0.7686 0.1508 0.7763 0.7742 0.7747 0 1 0 2 0 18 1 8 2 12 3 14 4 12 4 14 5 16 6 7 6 10 6 18 8 9 8 11 10 16 12 13 14 15 16 17 -0.004551747 -458.019317459010 -0.25921 -0.20003 -0.45923 -0.17518 0.07167 -0.10350 -0.02885 -0.00436 -0.03321 0.47192 1.19953 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.5144,.0597,-.3954;-1.2895,.171,.2299;-.0491,-.8594,-.2665;-.8228,-4.6679,1.3735;.3474,-2.7946,.517;1.4056,4.6826,-1.9337;1.0309,1.9791,-.1502;1.8972,1.8128,.2298;-2.5259,.3107,1.2188;-3.4104,.4133,.858;1.1603,2.6193,-.8898;-2.4789,.8687,1.9992;.6726,-2.1081,-.1111;.9176,-2.5595,-.9225;-.1928,-3.9769,1.5891;.395,-4.3411,2.2549;1.5212,3.741,-2.0787;1.4482,3.5975,-3.0246;.1533,.8561,-.3089; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.2057696102 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 2.291e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.010 sec 1 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 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.5144,.0597,-.3954;-1.2895,.171,.2299;-.0491,-.8594,-.2665;-.8228,-4.6679,1.3735;.3474,-2.7946,.517;1.4056,4.6826,-1.9337;1.0309,1.9791,-.1502;1.8972,1.8128,.2298;-2.5259,.3107,1.2188;-3.4104,.4133,.858;1.1603,2.6193,-.8898;-2.4789,.8687,1.9992;.6726,-2.1081,-.1111;.9176,-2.5595,-.9225;-.1928,-3.9769,1.5891;.395,-4.3411,2.2549;1.5212,3.741,-2.0787;1.4482,3.5975,-3.0246;.1533,.8561,-.3089; -458.05325710 270.20576961 -728.25902671 -1159.67430222 431.41527551 -913.37078642 455.31752932 2.00600840 29.999997430613 29.999997430613 59.999994861225 -30.116830491823 -2.677970203336 -32.794800695159 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 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 -535.0415 -534.7333 -534.2053 -534.1597 -534.1566 -534.1537 -35.5854 -34.6836 -34.3852 -34.2889 -33.9693 -33.8407 -21.2376 -21.1972 -20.5604 -20.1845 -20.1617 -20.0535 -20.0274 -17.5877 -16.6731 -16.5470 -15.8624 -15.3864 -15.1137 -14.5227 -14.1488 -14.0351 -13.9471 -13.9318 -0.5926 -0.2335 -0.1815 0.7227 1.0189 1.9071 2.2702 2.3224 3.0990 4.8500 5.3236 6.5497 7.2682 17.6268 17.9020 18.3925 19.1134 19.4954 19.6251 20.1908 20.6475 21.7667 21.9240 22.0435 22.3318 22.8790 22.9263 23.1992 23.4597 24.1937 24.2992 24.5563 27.4942 27.9397 28.1397 28.2596 28.4456 28.8586 28.9534 29.5700 30.0450 30.9420 32.7021 34.5853 42.5049 43.1698 43.2852 44.2341 44.3199 44.3974 44.5714 44.6439 44.6850 44.7480 44.8115 44.8520 44.8704 45.0277 45.1513 45.4843 45.7842 46.2860 47.0455 48.2549 48.5663 49.7289 50.0473 61.3656 61.7997 61.8587 65.0449 65.2982 68.3524 68.8712 68.9167 70.2144 71.9288 72.1340 74.8798 76.4704 682.6521 684.1390 685.1031 689.5220 691.0047 694.3354 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.898542 0.503209 0.511029 0.454080 0.486791 0.456129 -0.882900 0.454203 -0.828008 0.463059 0.489660 0.461954 -0.880849 0.452400 -0.832015 0.455748 -0.832773 0.454985 0.511841 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8985 0.4968 0.4890 0.5459 0.5132 0.5439 8.8829 0.5458 8.8280 0.5369 0.5103 0.5380 8.8808 0.5476 8.8320 0.5443 8.8328 0.5450 0.4882 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8985 0.5032 0.5110 0.4541 0.4868 0.4561 -0.8829 0.4542 -0.8280 0.4631 0.4897 0.4620 -0.8808 0.4524 -0.8320 0.4557 -0.8328 0.4550 0.5118 1.6809 0.7742 0.7626 0.7765 0.7869 0.7748 1.6779 0.7772 1.7290 0.7688 0.7845 0.7698 1.6792 0.7787 1.7094 0.7749 1.7101 0.7759 0.7607 1.6809 0.7742 0.7626 0.7765 0.7869 0.7748 1.6779 0.7772 1.7290 0.7688 0.7845 0.7698 1.6792 0.7787 1.7094 0.7749 1.7101 0.7759 0.7607 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5884 0.5216 0.5166 0.1812 0.2368 0.7756 0.6356 0.1484 0.7739 0.7752 0.6311 0.2398 0.7676 0.7686 0.1506 0.7763 0.7743 0.7747 0 1 0 2 0 18 1 8 2 12 3 14 4 12 4 14 5 16 6 7 6 10 6 18 8 9 8 11 10 16 12 13 14 15 16 17 -0.004552419 -458.019324482052 -0.25397 -0.20140 -0.45537 -0.17566 0.06991 -0.10575 -0.03340 -0.00326 -0.03665 0.46892 1.19191 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.5145,.0601,-.3945;-1.2888,.1707,.2321;-.0506,-.8605,-.2694;-.8232,-4.6662,1.3765;.3446,-2.7935,.5183;1.4046,4.6839,-1.9349;1.0337,1.9783,-.1497;1.9006,1.8119,.2286;-2.5264,.3091,1.2179;-3.4096,.4131,.8551;1.1615,2.6186,-.8894;-2.4814,.8665,1.999;.6712,-2.1078,-.1099;.9167,-2.5598,-.9208;-.195,-3.9733,1.591;.3995,-4.341,2.2477;1.5186,3.7418,-2.0786;1.4491,3.5981,-3.0246;.1547,.8542,-.3057; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.2478493522 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 2.291e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.009 sec 1 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 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.5145,.0601,-.3945;-1.2888,.1707,.2321;-.0506,-.8605,-.2694;-.8232,-4.6662,1.3765;.3446,-2.7935,.5183;1.4046,4.6839,-1.9349;1.0337,1.9783,-.1497;1.9006,1.8119,.2286;-2.5264,.3091,1.2179;-3.4096,.4131,.8551;1.1615,2.6186,-.8894;-2.4814,.8665,1.999;.6712,-2.1078,-.1099;.9167,-2.5598,-.9208;-.195,-3.9733,1.591;.3995,-4.341,2.2477;1.5186,3.7418,-2.0786;1.4491,3.5981,-3.0246;.1547,.8542,-.3057; -458.05326082 270.24784935 -728.30111017 -1159.75499005 431.45387988 -913.37366311 455.32040229 2.00600206 29.999997203491 29.999997203491 59.999994406982 -30.117198440755 -2.678012686453 -32.795211127208 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 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 -535.0405 -534.7335 -534.2083 -534.1605 -534.1526 -534.1490 -35.5860 -34.6874 -34.3904 -34.2904 -33.9718 -33.8400 -21.2396 -21.1954 -20.5616 -20.1915 -20.1569 -20.0567 -20.0215 -17.5877 -16.6741 -16.5504 -15.8666 -15.3889 -15.1131 -14.5249 -14.1470 -14.0348 -13.9494 -13.9315 -0.5911 -0.2329 -0.1784 0.7243 1.0202 1.9081 2.2703 2.3254 3.0998 4.8530 5.3288 6.5536 7.2692 17.6302 17.9097 18.3838 19.1117 19.4857 19.6245 20.1884 20.6439 21.7698 21.9273 22.0481 22.3393 22.8915 22.9330 23.1986 23.4683 24.1993 24.3005 24.5561 27.4949 27.9392 28.1292 28.2618 28.4559 28.8588 28.9583 29.5674 30.0441 30.9421 32.7066 34.5955 42.5074 43.1669 43.2879 44.2326 44.3137 44.3999 44.5758 44.6414 44.6869 44.7443 44.8065 44.8577 44.8719 45.0014 45.1598 45.4813 45.7828 46.2841 47.0449 48.2498 48.5652 49.7347 50.0469 61.3695 61.8091 61.8620 65.0551 65.3046 68.3573 68.8890 68.9193 70.2227 71.9465 72.1464 74.8899 76.4675 682.6557 684.1429 685.1084 689.5321 691.0111 694.3377 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.898509 0.503260 0.511006 0.454041 0.486767 0.456110 -0.882888 0.454081 -0.827906 0.463064 0.489668 0.461986 -0.880850 0.452346 -0.831581 0.455614 -0.832875 0.454913 0.511750 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8985 0.4967 0.4890 0.5460 0.5132 0.5439 8.8829 0.5459 8.8279 0.5369 0.5103 0.5380 8.8808 0.5477 8.8316 0.5444 8.8329 0.5451 0.4882 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8985 0.5033 0.5110 0.4540 0.4868 0.4561 -0.8829 0.4541 -0.8279 0.4631 0.4897 0.4620 -0.8808 0.4523 -0.8316 0.4556 -0.8329 0.4549 0.5118 1.6809 0.7741 0.7627 0.7765 0.7869 0.7748 1.6778 0.7773 1.7292 0.7687 0.7844 0.7698 1.6792 0.7787 1.7102 0.7750 1.7099 0.7760 0.7609 1.6809 0.7741 0.7627 0.7765 0.7869 0.7748 1.6778 0.7773 1.7292 0.7687 0.7844 0.7698 1.6792 0.7787 1.7102 0.7750 1.7099 0.7760 0.7609 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5881 0.5213 0.5172 0.1814 0.2371 0.7757 0.6353 0.1488 0.7739 0.7753 0.6314 0.2395 0.7676 0.7686 0.1503 0.7764 0.7745 0.7748 0 1 0 2 0 18 1 8 2 12 3 14 4 12 4 14 5 16 6 7 6 10 6 18 8 9 8 11 10 16 12 13 14 15 16 17 -0.004553324 -458.019327378681 -0.24355 -0.20420 -0.44775 -0.18298 0.06632 -0.11666 -0.04333 -0.00069 -0.04401 0.46478 1.18139 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.5142,.0597,-.3941;-1.2896,.1714,.2312;-.0493,-.86,-.2651;-.8244,-4.6648,1.3786;.3432,-2.7943,.5175;1.4036,4.6844,-1.9353;1.0353,1.9776,-.1495;1.9024,1.8105,.2281;-2.5266,.3085,1.2172;-3.4097,.4128,.8537;1.1626,2.619,-.8882;-2.4823,.8651,1.9988;.671,-2.1082,-.1098;.915,-2.5592,-.9216;-.195,-3.9723,1.5915;.4021,-4.341,2.246;1.5182,3.7424,-2.0785;1.4492,3.5982,-3.0245;.1541,.8544,-.3072; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.2498296085 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 2.291e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.010 sec 1 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 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.5142,.0597,-.3941;-1.2896,.1714,.2312;-.0493,-.86,-.2651;-.8244,-4.6648,1.3786;.3432,-2.7943,.5175;1.4036,4.6844,-1.9353;1.0353,1.9776,-.1495;1.9024,1.8105,.2281;-2.5266,.3085,1.2172;-3.4097,.4128,.8537;1.1626,2.619,-.8882;-2.4823,.8651,1.9988;.671,-2.1082,-.1098;.915,-2.5592,-.9216;-.195,-3.9723,1.5915;.4021,-4.341,2.246;1.5182,3.7424,-2.0785;1.4492,3.5982,-3.0245;.1541,.8544,-.3072; -458.05326823 270.24982961 -728.30309784 -1159.76078675 431.45768890 -913.37263992 455.31937169 2.00600435 29.999996907410 29.999996907410 59.999993814820 -30.117028654543 -2.678001908094 -32.795030562636 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 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 -535.0409 -534.7370 -534.2140 -534.1598 -534.1494 -534.1466 -35.5863 -34.6884 -34.3891 -34.2885 -33.9701 -33.8381 -21.2400 -21.1951 -20.5625 -20.1922 -20.1546 -20.0549 -20.0193 -17.5875 -16.6727 -16.5510 -15.8654 -15.3900 -15.1125 -14.5270 -14.1452 -14.0335 -13.9497 -13.9300 -0.5926 -0.2357 -0.1778 0.7235 1.0206 1.9052 2.2648 2.3268 3.1013 4.8553 5.3300 6.5546 7.2690 17.6307 17.9038 18.3891 19.1166 19.4823 19.6277 20.1899 20.6428 21.7678 21.9250 22.0485 22.3361 22.8869 22.9318 23.1983 23.4650 24.1954 24.3018 24.5565 27.4972 27.9446 28.1220 28.2612 28.4587 28.8580 28.9633 29.5723 30.0400 30.9456 32.7006 34.5927 42.5077 43.1703 43.2838 44.2309 44.3108 44.3974 44.5766 44.6406 44.6896 44.7466 44.8085 44.8598 44.8729 44.9990 45.1621 45.4818 45.7842 46.2847 47.0477 48.2505 48.5705 49.7359 50.0414 61.3644 61.7955 61.8640 65.0582 65.3095 68.3503 68.8699 68.9219 70.2282 71.9512 72.1461 74.8896 76.4675 682.6539 684.1415 685.1076 689.5341 691.0144 694.3387 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.898544 0.503251 0.511062 0.454091 0.486766 0.456066 -0.882930 0.454064 -0.827909 0.463072 0.489604 0.462048 -0.880872 0.452380 -0.831547 0.455663 -0.832879 0.454877 0.511737 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8985 0.4967 0.4889 0.5459 0.5132 0.5439 8.8829 0.5459 8.8279 0.5369 0.5104 0.5380 8.8809 0.5476 8.8315 0.5443 8.8329 0.5451 0.4883 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8985 0.5033 0.5111 0.4541 0.4868 0.4561 -0.8829 0.4541 -0.8279 0.4631 0.4896 0.4620 -0.8809 0.4524 -0.8315 0.4557 -0.8329 0.4549 0.5117 1.6809 0.7741 0.7625 0.7765 0.7869 0.7748 1.6778 0.7773 1.7292 0.7687 0.7845 0.7697 1.6791 0.7787 1.7102 0.7749 1.7098 0.7760 0.7611 1.6809 0.7741 0.7625 0.7765 0.7869 0.7748 1.6778 0.7773 1.7292 0.7687 0.7845 0.7697 1.6791 0.7787 1.7102 0.7749 1.7098 0.7760 0.7611 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5880 0.5211 0.5175 0.1815 0.2372 0.7757 0.6350 0.1490 0.7740 0.7753 0.6316 0.2393 0.7676 0.7685 0.1502 0.7763 0.7744 0.7748 0 1 0 2 0 18 1 8 2 12 3 14 4 12 4 14 5 16 6 7 6 10 6 18 8 9 8 11 10 16 12 13 14 15 16 17 -0.004553498 -458.019330713779 -0.24621 -0.20520 -0.45141 -0.18157 0.06388 -0.11769 -0.04490 0.00064 -0.04426 0.46860 1.19108 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.5142,.0597,-.3941;-1.2896,.1714,.2312;-.0493,-.86,-.2651;-.8244,-4.6648,1.3786;.3432,-2.7943,.5175;1.4036,4.6844,-1.9353;1.0353,1.9776,-.1495;1.9024,1.8105,.2281;-2.5266,.3085,1.2172;-3.4097,.4128,.8537;1.1626,2.619,-.8882;-2.4823,.8651,1.9988;.671,-2.1082,-.1098;.915,-2.5592,-.9216;-.195,-3.9723,1.5915;.4021,-4.341,2.246;1.5182,3.7424,-2.0785;1.4492,3.5982,-3.0245;.1541,.8544,-.3072; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 270.2498296085 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 2.291e-02 Time for diagonalization 0.005 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 0.014 sec 1 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 5 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-.5142,.0597,-.3941;-1.2896,.1714,.2312;-.0493,-.86,-.2651;-.8244,-4.6648,1.3786;.3432,-2.7943,.5175;1.4036,4.6844,-1.9353;1.0353,1.9776,-.1495;1.9024,1.8105,.2281;-2.5266,.3085,1.2172;-3.4097,.4128,.8537;1.1626,2.619,-.8882;-2.4823,.8651,1.9988;.671,-2.1082,-.1098;.915,-2.5592,-.9216;-.195,-3.9723,1.5915;.4021,-4.341,2.246;1.5182,3.7424,-2.0785;1.4492,3.5982,-3.0245;.1541,.8544,-.3072; 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