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:-.2172,.6944,.201;-.7827,-.0597,-.2409;.7882,.6235,-.0589;4.1672,-.5,2.0434;-3.3933,-2.6371,1.4286;-1.2807,3.7083,.2341;2.1609,.4738,-.4709;2.5868,1.2259,-.8906;-1.5919,-1.0608,-.8849;-2.2168,-1.6009,-.3451;2.8232,.0761,.1414;-1.1331,-1.6699,-1.4697;-3.2622,-2.6295,.4776;-4.0991,-2.8877,.0849;4.0575,-.556,1.092;4.6824,-1.2121,.7776;-1.0877,3.0598,-.4471;-1.7361,3.1917,-1.1437;-.5826,1.5946,-.0379; 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 269.1200732945 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 2.292e-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 0.013 sec Total time needed 0.016 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:-.2172,.6944,.201;-.7827,-.0597,-.2409;.7882,.6235,-.0589;4.1672,-.5,2.0434;-3.3933,-2.6371,1.4286;-1.2807,3.7083,.2341;2.1609,.4738,-.4709;2.5868,1.2259,-.8906;-1.5919,-1.0608,-.8849;-2.2168,-1.6009,-.3451;2.8232,.0761,.1414;-1.1331,-1.6699,-1.4697;-3.2622,-2.6295,.4776;-4.0991,-2.8877,.0849;4.0575,-.556,1.092;4.6824,-1.2121,.7776;-1.0877,3.0598,-.4471;-1.7361,3.1917,-1.1437;-.5826,1.5946,-.0379; -458.05300450 269.12007329 -727.17307780 -1157.47506544 430.30198764 -913.36989548 455.31689098 2.00600925 29.999985584090 29.999985584090 59.999971168180 -30.116797176510 -2.677857416647 -32.794654593157 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 -535.1041 -534.7503 -534.1802 -534.1776 -534.1764 -534.1333 -35.6467 -34.7036 -34.3824 -34.2787 -33.9690 -33.8530 -21.2517 -21.2293 -20.5710 -20.1772 -20.1600 -20.0409 -20.0289 -17.6372 -16.7126 -16.5813 -15.9285 -15.3375 -15.0998 -14.5430 -14.1824 -14.0515 -13.9366 -13.9219 -0.6279 -0.2235 -0.1834 0.7180 1.0142 1.8993 2.2888 2.3304 3.1073 4.8322 5.1565 6.5592 7.2237 17.4447 17.6677 18.4337 19.2760 19.5980 19.6522 20.2507 20.7259 21.5799 21.8973 22.0690 22.3411 22.6825 22.8906 23.3590 23.4512 24.0646 24.3586 24.8017 27.3020 27.6922 27.8761 28.1361 28.4505 28.6463 29.5050 29.7337 30.0990 30.8068 33.1399 34.3666 42.4801 43.1118 43.1660 44.2267 44.2950 44.4288 44.5617 44.6709 44.6813 44.7342 44.8258 44.8453 44.8641 45.0760 45.2587 45.5736 45.7434 46.2649 46.8424 48.3542 48.7372 49.6910 49.7753 61.3549 61.8156 61.8595 64.9784 65.0464 68.3538 68.9005 68.9103 69.8736 71.8809 72.0103 74.8967 76.4830 682.6420 684.1578 685.0953 689.2866 690.9757 694.3020 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 -0.895540 0.511112 0.511382 0.455732 0.454372 0.463026 -0.882592 0.454108 -0.880962 0.487932 0.490592 0.453905 -0.831473 0.455333 -0.836429 0.456270 -0.830168 0.462379 0.501018 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 8.8955 0.4889 0.4886 0.5443 0.5456 0.5370 8.8826 0.5459 8.8810 0.5121 0.5094 0.5461 8.8315 0.5447 8.8364 0.5437 8.8302 0.5376 0.4990 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 -0.8955 0.5111 0.5114 0.4557 0.4544 0.4630 -0.8826 0.4541 -0.8810 0.4879 0.4906 0.4539 -0.8315 0.4553 -0.8364 0.4563 -0.8302 0.4624 0.5010 1.6857 0.7618 0.7616 0.7755 0.7764 0.7688 1.6786 0.7774 1.6808 0.7861 0.7830 0.7773 1.7112 0.7753 1.7041 0.7748 1.7262 0.7696 0.7767 1.6857 0.7618 0.7616 0.7755 0.7764 0.7688 1.6786 0.7774 1.6808 0.7861 0.7830 0.7773 1.7112 0.7753 1.7041 0.7748 1.7262 0.7696 0.7767 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5180 0.5198 0.5935 0.2403 0.2377 0.7740 0.7754 0.7678 0.7754 0.6343 0.6332 0.7756 0.1503 0.1459 0.7746 0.7737 0.7684 0.1787 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 12 10 14 12 13 14 15 16 17 16 18 -0.004537721 -458.019025448022 -0.25151 -0.08374 -0.33526 -0.08875 0.25321 0.16446 0.48914 -0.00588 0.48326 0.61073 1.55234 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:-.218,.6947,.2008;-.7839,-.0602,-.2413;.788,.6226,-.058;4.1657,-.493,2.0428;-3.385,-2.6401,1.4276;-1.2826,3.7071,.2371;2.1612,.4717,-.4716;2.5862,1.2235,-.8917;-1.594,-1.0606,-.8867;-2.2173,-1.6017,-.3466;2.8237,.0737,.1398;-1.1342,-1.6682,-1.4717;-3.2612,-2.6285,.476;-4.1014,-2.8845,.0889;4.0558,-.5546,1.0918;4.6799,-1.214,.7818;-1.0856,3.0601,-.4452;-1.7321,3.1912,-1.1437;-.5824,1.5953,-.0391; 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 269.1557855123 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 2.300e-02 Time for diagonalization 0.002 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 0.010 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:-.218,.6947,.2008;-.7839,-.0602,-.2413;.788,.6226,-.058;4.1657,-.493,2.0428;-3.385,-2.6401,1.4276;-1.2826,3.7071,.2371;2.1612,.4717,-.4716;2.5862,1.2235,-.8917;-1.594,-1.0606,-.8867;-2.2173,-1.6017,-.3466;2.8237,.0737,.1398;-1.1342,-1.6682,-1.4717;-3.2612,-2.6285,.476;-4.1014,-2.8845,.0889;4.0558,-.5546,1.0918;4.6799,-1.214,.7818;-1.0856,3.0601,-.4452;-1.7321,3.1912,-1.1437;-.5824,1.5953,-.0391; -458.05301919 269.15578551 -727.20880471 -1157.54656804 430.33776334 -913.36937105 455.31635186 2.00601047 29.999985876644 29.999985876644 59.999971753287 -30.116789974027 -2.677893451361 -32.794683425388 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 -535.0985 -534.7531 -534.1807 -534.1780 -534.1714 -534.1374 -35.6360 -34.7027 -34.3862 -34.2824 -33.9707 -33.8532 -21.2446 -21.2162 -20.5721 -20.1821 -20.1652 -20.0458 -20.0304 -17.6360 -16.7160 -16.5820 -15.9271 -15.3348 -15.0943 -14.5450 -14.1810 -14.0501 -13.9400 -13.9256 -0.6295 -0.2234 -0.1832 0.7195 1.0186 1.8942 2.2885 2.3266 3.1065 4.8430 5.1717 6.5614 7.2122 17.4531 17.6758 18.4354 19.2712 19.5926 19.6451 20.2491 20.7195 21.5833 21.8912 22.0671 22.3358 22.6812 22.8930 23.3551 23.4515 24.0691 24.3605 24.7996 27.2990 27.6945 27.8722 28.1412 28.4691 28.6586 29.5060 29.7335 30.0952 30.8033 33.1450 34.3654 42.4843 43.1207 43.1745 44.2235 44.2923 44.4283 44.5609 44.6676 44.6827 44.7347 44.8234 44.8437 44.8619 45.0737 45.2616 45.5717 45.7416 46.2547 46.8414 48.3465 48.7311 49.6875 49.7671 61.3446 61.8199 61.8525 65.0044 65.0740 68.3372 68.9024 68.9051 69.8843 71.9406 72.0679 74.8758 76.4160 682.6413 684.1571 685.0998 689.3095 690.9879 694.3001 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 -0.895838 0.510990 0.511297 0.455759 0.454366 0.463165 -0.882672 0.454030 -0.880888 0.488014 0.490632 0.453847 -0.831487 0.455469 -0.836401 0.456341 -0.830077 0.462417 0.501037 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 8.8958 0.4890 0.4887 0.5442 0.5456 0.5368 8.8827 0.5460 8.8809 0.5120 0.5094 0.5462 8.8315 0.5445 8.8364 0.5437 8.8301 0.5376 0.4990 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 -0.8958 0.5110 0.5113 0.4558 0.4544 0.4632 -0.8827 0.4540 -0.8809 0.4880 0.4906 0.4538 -0.8315 0.4555 -0.8364 0.4563 -0.8301 0.4624 0.5010 1.6853 0.7619 0.7617 0.7754 0.7764 0.7688 1.6785 0.7775 1.6810 0.7860 0.7830 0.7774 1.7112 0.7752 1.7043 0.7747 1.7264 0.7695 0.7766 1.6853 0.7619 0.7617 0.7754 0.7764 0.7688 1.6785 0.7775 1.6810 0.7860 0.7830 0.7774 1.7112 0.7752 1.7043 0.7747 1.7264 0.7695 0.7766 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5177 0.5199 0.5931 0.2406 0.2377 0.7740 0.7754 0.7677 0.7754 0.6341 0.6330 0.7757 0.1505 0.1462 0.7745 0.7736 0.7684 0.1791 0 1 0 2 0 18 1 8 2 6 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 12 10 14 12 13 14 15 16 17 16 18 -0.004538803 -458.019027708911 -0.24860 -0.08524 -0.33384 -0.09157 0.25346 0.16189 0.49562 -0.00565 0.48997 0.61460 1.56219 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:-.218,.6947,.2008;-.7839,-.0602,-.2413;.788,.6226,-.058;4.1657,-.493,2.0428;-3.385,-2.6401,1.4276;-1.2826,3.7071,.2371;2.1612,.4717,-.4716;2.5862,1.2235,-.8917;-1.594,-1.0606,-.8867;-2.2173,-1.6017,-.3466;2.8237,.0737,.1398;-1.1342,-1.6682,-1.4717;-3.2612,-2.6285,.476;-4.1014,-2.8845,.0889;4.0558,-.5546,1.0918;4.6799,-1.214,.7818;-1.0856,3.0601,-.4452;-1.7321,3.1912,-1.1437;-.5824,1.5953,-.0391; 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 269.1557855123 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 2.300e-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 0.009 sec Total time needed 0.012 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:-.218,.6947,.2008;-.7839,-.0602,-.2413;.788,.6226,-.058;4.1657,-.493,2.0428;-3.385,-2.6401,1.4276;-1.2826,3.7071,.2371;2.1612,.4717,-.4716;2.5862,1.2235,-.8917;-1.594,-1.0606,-.8867;-2.2173,-1.6017,-.3466;2.8237,.0737,.1398;-1.1342,-1.6682,-1.4717;-3.2612,-2.6285,.476;-4.1014,-2.8845,.0889;4.0558,-.5546,1.0918;4.6799,-1.214,.7818;-1.0856,3.0601,-.4452;-1.7321,3.1912,-1.1437;-.5824,1.5953,-.0391; 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