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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5646,.2243,-2.0742;-.0362,-.5952,-2.1803;.0283,.8363,-1.6102;1.8008,-.1783,.2749;-.8981,-.4625,1.8415;-1.5034,-.4572,1.0407;-2.3531,-.4018,-.2936;-1.7123,-.1734,-1.0301;-1.3297,-.9999,2.5082;-3.0303,.2766,-.318;1.6503,-1.0867,.5701;.8304,-1.0311,1.0836;.9333,-2.0636,-1.8871;1.2742,-1.8365,-.9961;.3706,-2.8291,-1.7583;1.2198,1.6796,-.3403;.7756,1.9508,.4952;1.7566,2.421,-.6237;.0236,2.0701,2.0395;.6764,2.0857,2.7419;-.3951,1.1843,2.0943; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 391.8933538588 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 2.819e-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 0.012 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5646,.2243,-2.0742;-.0362,-.5952,-2.1803;.0283,.8363,-1.6102;1.8008,-.1783,.2749;-.8981,-.4625,1.8415;-1.5034,-.4572,1.0407;-2.3531,-.4018,-.2936;-1.7123,-.1734,-1.0301;-1.3297,-.9999,2.5082;-3.0303,.2766,-.318;1.6503,-1.0867,.5701;.8304,-1.0311,1.0836;.9333,-2.0636,-1.8871;1.2742,-1.8365,-.9961;.3706,-2.8291,-1.7583;1.2198,1.6796,-.3403;.7756,1.9508,.4952;1.7566,2.421,-.6237;.0236,2.0701,2.0395;.6764,2.0857,2.7419;-.3951,1.1843,2.0943; -533.96706398 391.89335386 -925.86041784 -1516.97926629 591.11884845 -1064.74555342 530.77848944 2.00600735 34.999928919915 34.999928919915 69.999857839830 -35.080446581260 -3.125727682879 -38.206174264140 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 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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 -530.6004 -530.4303 -530.4254 -530.0462 -529.7767 -529.6849 -529.5093 -30.8057 -30.5002 -30.2286 -29.9729 -29.9284 -29.5547 -29.2476 -16.7662 -16.4944 -16.2618 -15.9631 -15.7485 -15.5386 -15.3835 -13.5816 -13.1104 -12.3995 -12.1626 -11.7908 -11.7337 -11.0731 -10.4652 -10.3629 -10.1436 -9.9617 -9.7040 -9.4869 -9.2833 2.5109 3.6969 3.9194 4.3947 4.4130 5.8588 6.5199 7.5714 7.8070 8.7323 8.9022 9.3427 9.5415 10.3707 21.8610 22.5193 22.8491 23.6627 23.9886 24.3640 24.6852 24.8680 25.3192 25.5520 26.1749 26.4699 26.6805 26.8835 27.4404 27.7284 28.4059 28.7562 29.2438 29.7078 30.0713 30.8337 31.2082 31.6426 31.9774 32.5968 32.8067 33.4099 33.7479 34.0985 34.8085 36.1328 36.6978 37.8190 38.7172 47.0281 47.5578 47.9376 47.9849 48.2123 48.3084 48.4734 48.5730 48.6244 48.6670 48.8157 48.8944 49.0340 49.1331 49.1718 49.2481 49.4464 49.6887 49.9423 50.6804 51.2073 52.2094 53.1148 53.2649 53.9102 54.2197 54.5976 55.2758 67.0521 68.0990 68.8202 69.1822 69.6942 69.8761 70.2637 73.5105 73.9214 74.6079 74.7194 75.3345 76.0061 77.7170 687.3239 688.7861 690.9656 693.7303 694.7912 695.0781 696.7424 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.902798 0.451605 0.440667 0.435032 -0.892163 0.471713 -0.885952 0.463756 0.429000 0.420830 -0.880388 0.434644 -0.864375 0.448224 0.413778 -0.879926 0.456514 0.427173 -0.864620 0.419682 0.457605 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9028 0.5484 0.5593 0.5650 8.8922 0.5283 8.8860 0.5362 0.5710 0.5792 8.8804 0.5654 8.8644 0.5518 0.5862 8.8799 0.5435 0.5728 8.8646 0.5803 0.5424 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9028 0.4516 0.4407 0.4350 -0.8922 0.4717 -0.8860 0.4638 0.4290 0.4208 -0.8804 0.4346 -0.8644 0.4482 0.4138 -0.8799 0.4565 0.4272 -0.8646 0.4197 0.4576 1.6523 0.8210 0.8218 0.8222 1.6672 0.8031 1.6470 0.8134 0.7980 0.8035 1.6556 0.8266 1.6592 0.8229 0.8089 1.6644 0.8157 0.7994 1.6662 0.8042 0.8115 1.6523 0.8210 0.8218 0.8222 1.6672 0.8031 1.6470 0.8134 0.7980 0.8035 1.6556 0.8266 1.6592 0.8229 0.8089 1.6644 0.8157 0.7994 1.6662 0.8042 0.8115 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6750 0.7200 0.2087 0.1468 0.1000 0.7378 0.5945 0.7946 0.1415 0.2048 0.6043 0.8023 0.7285 0.1485 0.6734 0.8089 0.6511 0.7969 0.1623 0.8045 0.6690 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007368400 -533.916547825469 -0.42986 0.01996 -0.40990 0.61184 -0.00524 0.60660 1.67360 -0.13726 1.53635 1.70186 4.32580 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5651,.2254,-2.0733;-.0386,-.595,-2.1824;.0298,.8345,-1.6079;1.7946,-.1754,.2714;-.9017,-.4639,1.8448;-1.5091,-.4555,1.0455;-2.3514,-.4045,-.2921;-1.7101,-.1757,-1.0284;-1.3303,-1.0015,2.5127;-3.0297,.2724,-.3184;1.6486,-1.0844,.5674;.8285,-1.0322,1.0805;.9377,-2.0631,-1.8886;1.272,-1.836,-.9947;.3732,-2.8274,-1.7648;1.2224,1.6792,-.3398;.7819,1.9504,.4978;1.7626,2.4175,-.6241;.0239,2.0719,2.0373;.6757,2.0886,2.7403;-.3977,1.1879,2.095; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 391.8602155196 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 2.820e-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 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5651,.2254,-2.0733;-.0386,-.595,-2.1824;.0298,.8345,-1.6079;1.7946,-.1754,.2714;-.9017,-.4639,1.8448;-1.5091,-.4555,1.0455;-2.3514,-.4045,-.2921;-1.7101,-.1757,-1.0284;-1.3303,-1.0015,2.5127;-3.0297,.2724,-.3184;1.6486,-1.0844,.5674;.8285,-1.0322,1.0805;.9377,-2.0631,-1.8886;1.272,-1.836,-.9947;.3732,-2.8274,-1.7648;1.2224,1.6792,-.3398;.7819,1.9504,.4978;1.7626,2.4175,-.6241;.0239,2.0719,2.0373;.6757,2.0886,2.7403;-.3977,1.1879,2.095; -533.96706863 391.86021552 -925.82728415 -1516.91092254 591.08363839 -1064.74672616 530.77965753 2.00600515 34.999927455658 34.999927455658 69.999854911316 -35.080620913848 -3.125741895503 -38.206362809351 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 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 -530.5892 -530.4387 -530.4276 -530.0470 -529.7754 -529.6770 -529.5188 -30.8037 -30.5015 -30.2344 -29.9740 -29.9273 -29.5524 -29.2522 -16.7690 -16.5016 -16.2700 -15.9660 -15.7465 -15.5383 -15.3863 -13.5736 -13.1122 -12.3997 -12.1606 -11.7908 -11.7306 -11.0758 -10.4571 -10.3653 -10.1534 -9.9633 -9.7004 -9.4880 -9.2867 2.5124 3.6988 3.9188 4.3968 4.4176 5.8671 6.5174 7.5701 7.8056 8.7240 8.9137 9.3438 9.5305 10.3691 21.8725 22.5215 22.8526 23.6589 23.9940 24.3645 24.6751 24.8704 25.3200 25.5506 26.1828 26.4716 26.6822 26.8728 27.4387 27.7307 28.4109 28.7448 29.2526 29.6968 30.0661 30.8351 31.2028 31.6341 31.9726 32.5941 32.8068 33.4190 33.7548 34.0992 34.8084 36.1328 36.6939 37.8383 38.7233 47.0388 47.5612 47.9326 47.9960 48.2088 48.3105 48.4761 48.5731 48.6195 48.6699 48.8106 48.8988 49.0298 49.1288 49.1700 49.2457 49.4498 49.6934 49.9428 50.6841 51.2134 52.1897 53.1187 53.2782 53.9040 54.2225 54.6054 55.2836 67.0644 68.0753 68.8163 69.2125 69.7209 69.8865 70.2509 73.4694 73.9079 74.6255 74.7493 75.3123 75.9781 77.7456 687.3208 688.7860 690.9671 693.7383 694.7996 695.0723 696.7391 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.902467 0.451322 0.440868 0.435218 -0.892410 0.471608 -0.885934 0.463666 0.428857 0.420847 -0.880373 0.434428 -0.864627 0.448138 0.413629 -0.880026 0.456725 0.427387 -0.864241 0.419884 0.457500 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9025 0.5487 0.5591 0.5648 8.8924 0.5284 8.8859 0.5363 0.5711 0.5792 8.8804 0.5656 8.8646 0.5519 0.5864 8.8800 0.5433 0.5726 8.8642 0.5801 0.5425 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9025 0.4513 0.4409 0.4352 -0.8924 0.4716 -0.8859 0.4637 0.4289 0.4208 -0.8804 0.4344 -0.8646 0.4481 0.4136 -0.8800 0.4567 0.4274 -0.8642 0.4199 0.4575 1.6528 0.8213 0.8216 0.8223 1.6664 0.8031 1.6470 0.8135 0.7982 0.8034 1.6558 0.8267 1.6587 0.8230 0.8090 1.6645 0.8155 0.7993 1.6668 0.8040 0.8117 1.6528 0.8213 0.8216 0.8223 1.6664 0.8031 1.6470 0.8135 0.7982 0.8034 1.6558 0.8267 1.6587 0.8230 0.8090 1.6645 0.8155 0.7993 1.6668 0.8040 0.8117 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6755 0.7198 0.2089 0.1467 0.7368 0.5945 0.7947 0.1411 0.2048 0.6042 0.8023 0.7290 0.1491 0.6729 0.8090 0.6505 0.7966 0.1626 0.8043 0.6696 0 1 0 2 0 7 1 12 3 10 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007367367 -533.916557134578 -0.43775 0.02202 -0.41573 0.60880 0.00130 0.61009 1.67381 -0.13654 1.53727 1.70536 4.33467 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5655,.2275,-2.0701;-.0374,-.5908,-2.1865;.0307,.835,-1.604;1.7838,-.1718,.2659;-.912,-.4618,1.8538;-1.5149,-.4667,1.0507;-2.3489,-.4094,-.2892;-1.7064,-.1771,-1.0241;-1.3317,-1.0031,2.5238;-3.0292,.2651,-.317;1.6399,-1.0821,.5603;.8224,-1.0315,1.0772;.9421,-2.062,-1.8936;1.2741,-1.8332,-.9986;.3789,-2.8269,-1.7731;1.2314,1.6742,-.3361;.7838,1.9496,.4967;1.7751,2.4088,-.6228;.0263,2.0773,2.0324;.6758,2.0951,2.7373;-.4012,1.197,2.0951; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 391.8511298923 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 2.817e-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 0.007 sec Total time needed 0.012 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5655,.2275,-2.0701;-.0374,-.5908,-2.1865;.0307,.835,-1.604;1.7838,-.1718,.2659;-.912,-.4618,1.8538;-1.5149,-.4667,1.0507;-2.3489,-.4094,-.2892;-1.7064,-.1771,-1.0241;-1.3317,-1.0031,2.5238;-3.0292,.2651,-.317;1.6399,-1.0821,.5603;.8224,-1.0315,1.0772;.9421,-2.062,-1.8936;1.2741,-1.8332,-.9986;.3789,-2.8269,-1.7731;1.2314,1.6742,-.3361;.7838,1.9496,.4967;1.7751,2.4088,-.6228;.0263,2.0773,2.0324;.6758,2.0951,2.7373;-.4012,1.197,2.0951; -533.96709035 391.85112989 -925.81822024 -1516.89930472 591.08108448 -1064.74749966 530.78040932 2.00600377 34.999928558692 34.999928558692 69.999857117384 -35.080906392610 -3.125799672623 -38.206706065232 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 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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 -530.5563 -530.4564 -530.4378 -530.0417 -529.7734 -529.6543 -529.5331 -30.7960 -30.4986 -30.2422 -29.9692 -29.9194 -29.5425 -29.2554 -16.7667 -16.5172 -16.2820 -15.9621 -15.7466 -15.5349 -15.3845 -13.5602 -13.1157 -12.3983 -12.1546 -11.7901 -11.7164 -11.0722 -10.4406 -10.3769 -10.1595 -9.9533 -9.6974 -9.4847 -9.2837 2.5171 3.7022 3.9215 4.4019 4.4284 5.8828 6.5060 7.5745 7.8140 8.7123 8.9403 9.3417 9.5238 10.3767 21.9000 22.5238 22.8614 23.6427 24.0039 24.3731 24.6583 24.8735 25.3161 25.5366 26.1899 26.4728 26.6819 26.8686 27.4161 27.7029 28.4091 28.7250 29.2741 29.6890 30.0862 30.8536 31.2035 31.6376 31.9743 32.6127 32.8082 33.4472 33.7689 34.1109 34.7996 36.1391 36.6850 37.8450 38.6891 47.0440 47.5596 47.9183 48.0185 48.2048 48.3256 48.4727 48.5771 48.6145 48.6781 48.8173 48.9101 49.0179 49.1225 49.1756 49.2455 49.4563 49.7077 49.9424 50.6916 51.2303 52.1907 53.1227 53.3338 53.9043 54.2275 54.6084 55.2811 67.0869 68.0261 68.7960 69.2496 69.7533 69.9123 70.2344 73.4474 73.8941 74.6404 74.7724 75.2583 76.0104 77.7792 687.3247 688.7790 690.9844 693.7242 694.7948 695.0648 696.7350 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.901995 0.451314 0.440718 0.436087 -0.892888 0.471788 -0.886252 0.463717 0.428456 0.420906 -0.881075 0.433758 -0.865334 0.448418 0.413487 -0.880297 0.457446 0.427825 -0.864162 0.420350 0.457733 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9020 0.5487 0.5593 0.5639 8.8929 0.5282 8.8863 0.5363 0.5715 0.5791 8.8811 0.5662 8.8653 0.5516 0.5865 8.8803 0.5426 0.5722 8.8642 0.5797 0.5423 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9020 0.4513 0.4407 0.4361 -0.8929 0.4718 -0.8863 0.4637 0.4285 0.4209 -0.8811 0.4338 -0.8653 0.4484 0.4135 -0.8803 0.4574 0.4278 -0.8642 0.4203 0.4577 1.6533 0.8213 0.8217 0.8221 1.6651 0.8027 1.6463 0.8133 0.7985 0.8034 1.6552 0.8273 1.6577 0.8228 0.8091 1.6652 0.8148 0.7990 1.6672 0.8037 0.8116 1.6533 0.8213 0.8217 0.8221 1.6651 0.8027 1.6463 0.8133 0.7985 0.8034 1.6552 0.8273 1.6577 0.8228 0.8091 1.6652 0.8148 0.7990 1.6672 0.8037 0.8116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6759 0.7200 0.2088 0.1463 0.7345 0.5947 0.7949 0.1402 0.2042 0.6041 0.8022 0.7299 0.1495 0.6722 0.8091 0.6496 0.7962 0.1627 0.8040 0.6704 0 1 0 2 0 7 1 12 3 10 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007366851 -533.916561808652 -0.43511 0.02391 -0.41119 0.60102 0.01371 0.61473 1.66928 -0.13471 1.53457 1.70349 4.32993 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5656,.2274,-2.0687;-.0351,-.5889,-2.1856;.0298,.8373,-1.6049;1.7819,-.171,.266;-.9118,-.4614,1.8556;-1.5171,-.4596,1.0546;-2.3482,-.4129,-.2882;-1.7057,-.1795,-1.0223;-1.3334,-1.0018,2.5256;-3.0313,.2592,-.3181;1.6363,-1.082,.5579;.821,-1.0312,1.0784;.9419,-2.0603,-1.897;1.2745,-1.8318,-1.0024;.3816,-2.8282,-1.7765;1.2307,1.6722,-.3358;.7864,1.95,.4979;1.7806,2.4029,-.6215;.0254,2.0781,2.0314;.6747,2.098,2.7367;-.3996,1.1968,2.0947; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 391.9240165757 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 2.818e-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 0.005 sec Total time needed 0.010 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5656,.2274,-2.0687;-.0351,-.5889,-2.1856;.0298,.8373,-1.6049;1.7819,-.171,.266;-.9118,-.4614,1.8556;-1.5171,-.4596,1.0546;-2.3482,-.4129,-.2882;-1.7057,-.1795,-1.0223;-1.3334,-1.0018,2.5256;-3.0313,.2592,-.3181;1.6363,-1.082,.5579;.821,-1.0312,1.0784;.9419,-2.0603,-1.897;1.2745,-1.8318,-1.0024;.3816,-2.8282,-1.7765;1.2307,1.6722,-.3358;.7864,1.95,.4979;1.7806,2.4029,-.6215;.0254,2.0781,2.0314;.6747,2.098,2.7367;-.3996,1.1968,2.0947; -533.96715372 391.92401658 -925.89117029 -1517.05302457 591.16185427 -1064.74537852 530.77822481 2.00600803 34.999924653937 34.999924653937 69.999849307874 -35.080702923049 -3.125834719470 -38.206537642519 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 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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 -530.5611 -530.4542 -530.4373 -530.0358 -529.7621 -529.6512 -529.5223 -30.7966 -30.4979 -30.2411 -29.9645 -29.9108 -29.5341 -29.2479 -16.7674 -16.5146 -16.2793 -15.9572 -15.7416 -15.5292 -15.3759 -13.5588 -13.1141 -12.3978 -12.1520 -11.7887 -11.7103 -11.0630 -10.4381 -10.3755 -10.1606 -9.9511 -9.6918 -9.4761 -9.2762 2.5195 3.7009 3.9225 4.4000 4.4289 5.8869 6.5130 7.5783 7.8195 8.7215 8.9452 9.3471 9.5383 10.3857 21.8873 22.5272 22.8651 23.6420 24.0032 24.3799 24.6638 24.8749 25.3178 25.5391 26.1950 26.4719 26.6775 26.8709 27.4098 27.7166 28.4140 28.7279 29.2888 29.7025 30.0878 30.8648 31.2127 31.6405 31.9778 32.6009 32.8112 33.4524 33.7754 34.1219 34.8000 36.1373 36.6862 37.8514 38.6789 47.0508 47.5619 47.9272 48.0182 48.2080 48.3241 48.4708 48.5817 48.6180 48.6792 48.8166 48.9167 49.0176 49.1267 49.1838 49.2514 49.4623 49.7181 49.9509 50.6933 51.2338 52.2130 53.1281 53.3316 53.9077 54.2360 54.6099 55.2785 67.0993 68.0388 68.8178 69.2430 69.7521 69.9004 70.2353 73.4398 73.9127 74.6506 74.7726 75.2902 75.9939 77.8007 687.3245 688.7843 691.0046 693.7277 694.8057 695.0726 696.7528 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.902238 0.451473 0.440794 0.435922 -0.892901 0.471700 -0.885929 0.463802 0.428546 0.420656 -0.881459 0.433976 -0.865441 0.448663 0.413525 -0.880082 0.457396 0.427676 -0.863936 0.420206 0.457651 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9022 0.5485 0.5592 0.5641 8.8929 0.5283 8.8859 0.5362 0.5715 0.5793 8.8815 0.5660 8.8654 0.5513 0.5865 8.8801 0.5426 0.5723 8.8639 0.5798 0.5423 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9022 0.4515 0.4408 0.4359 -0.8929 0.4717 -0.8859 0.4638 0.4285 0.4207 -0.8815 0.4340 -0.8654 0.4487 0.4135 -0.8801 0.4574 0.4277 -0.8639 0.4202 0.4577 1.6530 0.8212 0.8216 0.8224 1.6650 0.8028 1.6467 0.8133 0.7985 0.8035 1.6547 0.8271 1.6577 0.8225 0.8091 1.6656 0.8148 0.7991 1.6674 0.8038 0.8117 1.6530 0.8212 0.8216 0.8224 1.6650 0.8028 1.6467 0.8133 0.7985 0.8035 1.6547 0.8271 1.6577 0.8225 0.8091 1.6656 0.8148 0.7991 1.6674 0.8038 0.8117 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6756 0.7202 0.2087 0.1465 0.7342 0.5946 0.7948 0.1404 0.2045 0.6041 0.8025 0.7298 0.1493 0.6721 0.8091 0.6494 0.7963 0.1629 0.8041 0.6703 0 1 0 2 0 7 1 12 3 10 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007367997 -533.916568021229 -0.42383 0.02163 -0.40220 0.60795 0.01186 0.61981 1.67483 -0.13556 1.53927 1.70742 4.33991 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5661,.2275,-2.068;-.0374,-.5901,-2.1832;.03,.8371,-1.6051;1.7781,-.1708,.2655;-.9104,-.4577,1.8581;-1.5142,-.4589,1.056;-2.3479,-.4155,-.2868;-1.7057,-.1824,-1.0209;-1.3341,-.9976,2.5277;-3.0335,.2542,-.3191;1.6354,-1.0817,.5593;.8179,-1.0335,1.0769;.9446,-2.0568,-1.9003;1.27,-1.8308,-1.0026;.3854,-2.8272,-1.785;1.2303,1.6711,-.3362;.7884,1.9506,.4983;1.7875,2.3978,-.6182;.025,2.0796,2.0305;.673,2.1007,2.7373;-.3992,1.1979,2.094; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 391.9438571793 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 2.818e-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 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5661,.2275,-2.068;-.0374,-.5901,-2.1832;.03,.8371,-1.6051;1.7781,-.1708,.2655;-.9104,-.4577,1.8581;-1.5142,-.4589,1.056;-2.3479,-.4155,-.2868;-1.7057,-.1824,-1.0209;-1.3341,-.9976,2.5277;-3.0335,.2542,-.3191;1.6354,-1.0817,.5593;.8179,-1.0335,1.0769;.9446,-2.0568,-1.9003;1.27,-1.8308,-1.0026;.3854,-2.8272,-1.785;1.2303,1.6711,-.3362;.7884,1.9506,.4983;1.7875,2.3978,-.6182;.025,2.0796,2.0305;.673,2.1007,2.7373;-.3992,1.1979,2.094; -533.96720312 391.94385718 -925.91106029 -1517.09060348 591.17954319 -1064.74466540 530.77746229 2.00600956 34.999922774971 34.999922774971 69.999845549942 -35.080460317060 -3.125838421675 -38.206298738735 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 -530.5698 -530.4500 -530.4397 -530.0396 -529.7610 -529.6658 -529.5185 -30.7982 -30.4994 -30.2395 -29.9662 -29.9131 -29.5371 -29.2488 -16.7666 -16.5117 -16.2752 -15.9594 -15.7408 -15.5310 -15.3771 -13.5639 -13.1162 -12.3959 -12.1558 -11.7875 -11.7175 -11.0670 -10.4436 -10.3729 -10.1586 -9.9538 -9.6904 -9.4787 -9.2831 2.5187 3.6976 3.9181 4.3951 4.4231 5.8832 6.5188 7.5879 7.8159 8.7284 8.9429 9.3495 9.5401 10.3815 21.8809 22.5237 22.8621 23.6412 23.9921 24.3810 24.6690 24.8722 25.3230 25.5476 26.1949 26.4733 26.6730 26.8726 27.4183 27.7169 28.4241 28.7184 29.2979 29.6886 30.0996 30.8637 31.2259 31.6494 31.9757 32.5815 32.8119 33.4555 33.7746 34.1133 34.8012 36.1361 36.6876 37.8712 38.6956 47.0463 47.5641 47.9350 48.0094 48.2082 48.3245 48.4731 48.5802 48.6224 48.6751 48.8181 48.9083 49.0218 49.1272 49.1801 49.2489 49.4622 49.7138 49.9503 50.6952 51.2322 52.2061 53.1261 53.3363 53.8963 54.2457 54.6044 55.2755 67.1051 68.0619 68.8364 69.2368 69.7294 69.8924 70.2351 73.4442 73.9225 74.6451 74.7669 75.3221 75.9888 77.7703 687.3219 688.7822 691.0245 693.7248 694.8243 695.0874 696.7531 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.902395 0.451263 0.440996 0.435854 -0.892665 0.471670 -0.886112 0.463659 0.428644 0.420813 -0.881371 0.433805 -0.864902 0.448304 0.413447 -0.879974 0.457446 0.427673 -0.864076 0.420075 0.457844 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9024 0.5487 0.5590 0.5641 8.8927 0.5283 8.8861 0.5363 0.5714 0.5792 8.8814 0.5662 8.8649 0.5517 0.5866 8.8800 0.5426 0.5723 8.8641 0.5799 0.5422 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9024 0.4513 0.4410 0.4359 -0.8927 0.4717 -0.8861 0.4637 0.4286 0.4208 -0.8814 0.4338 -0.8649 0.4483 0.4134 -0.8800 0.4574 0.4277 -0.8641 0.4201 0.4578 1.6528 0.8215 0.8214 0.8226 1.6655 0.8029 1.6465 0.8135 0.7984 0.8035 1.6548 0.8272 1.6583 0.8229 0.8092 1.6659 0.8148 0.7991 1.6672 0.8039 0.8115 1.6528 0.8215 0.8214 0.8226 1.6655 0.8029 1.6465 0.8135 0.7984 0.8035 1.6548 0.8272 1.6583 0.8229 0.8092 1.6659 0.8148 0.7991 1.6672 0.8039 0.8115 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6753 0.7202 0.2087 0.1470 0.7339 0.5949 0.7948 0.1406 0.2042 0.6043 0.8024 0.7300 0.1496 0.6722 0.8092 0.6493 0.7963 0.1630 0.8042 0.6699 0 1 0 2 0 7 1 12 3 10 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007370063 -533.916572218025 -0.42892 0.02260 -0.40631 0.59442 0.01367 0.60809 1.67178 -0.13480 1.53698 1.70211 4.32642 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5672,.228,-2.0673;-.0383,-.5894,-2.1857;.0296,.8368,-1.6042;1.7726,-.1711,.2646;-.9113,-.4548,1.8611;-1.5151,-.4582,1.0592;-2.3473,-.4197,-.2853;-1.7056,-.1833,-1.0188;-1.3349,-.9931,2.5317;-3.0363,.2462,-.3191;1.6316,-1.0824,.5581;.8158,-1.035,1.0782;.9466,-2.0536,-1.9042;1.2705,-1.8302,-1.0052;.39,-2.8259,-1.7925;1.2337,1.669,-.3354;.7886,1.95,.497;1.796,2.3928,-.6142;.0263,2.0822,2.0289;.6721,2.1039,2.7374;-.4002,1.2014,2.0938; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 391.9364176911 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 2.820e-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 0.005 sec Total time needed 0.011 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5672,.228,-2.0673;-.0383,-.5894,-2.1857;.0296,.8368,-1.6042;1.7726,-.1711,.2646;-.9113,-.4548,1.8611;-1.5151,-.4582,1.0592;-2.3473,-.4197,-.2853;-1.7056,-.1833,-1.0188;-1.3349,-.9931,2.5317;-3.0363,.2462,-.3191;1.6316,-1.0824,.5581;.8158,-1.035,1.0782;.9466,-2.0536,-1.9042;1.2705,-1.8302,-1.0052;.39,-2.8259,-1.7925;1.2337,1.669,-.3354;.7886,1.95,.497;1.796,2.3928,-.6142;.0263,2.0822,2.0289;.6721,2.1039,2.7374;-.4002,1.2014,2.0938; -533.96722671 391.93641769 -925.90364440 -1517.07984069 591.17619628 -1064.74521034 530.77798363 2.00600862 34.999924338111 34.999924338111 69.999848676223 -35.080601939068 -3.125866469621 -38.206468408690 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 -530.5690 -530.4487 -530.4382 -530.0392 -529.7532 -529.6617 -529.5177 -30.7977 -30.4994 -30.2379 -29.9657 -29.9101 -29.5345 -29.2462 -16.7665 -16.5130 -16.2733 -15.9580 -15.7412 -15.5256 -15.3731 -13.5645 -13.1151 -12.3952 -12.1544 -11.7855 -11.7164 -11.0632 -10.4429 -10.3731 -10.1548 -9.9531 -9.6882 -9.4752 -9.2802 2.5219 3.6995 3.9208 4.3989 4.4264 5.8912 6.5178 7.5917 7.8224 8.7289 8.9480 9.3479 9.5383 10.3797 21.8829 22.5279 22.8615 23.6388 23.9933 24.3843 24.6733 24.8745 25.3251 25.5482 26.2015 26.4775 26.6755 26.8795 27.4153 27.7141 28.4272 28.7174 29.3081 29.6864 30.1128 30.8700 31.2298 31.6528 31.9783 32.5818 32.8099 33.4630 33.7762 34.1170 34.8000 36.1297 36.6797 37.8836 38.6835 47.0472 47.5617 47.9375 48.0082 48.2092 48.3243 48.4769 48.5804 48.6248 48.6746 48.8174 48.9089 49.0238 49.1303 49.1837 49.2502 49.4641 49.7143 49.9506 50.7011 51.2410 52.2060 53.1270 53.3517 53.8965 54.2554 54.5941 55.2741 67.1209 68.0581 68.8313 69.2540 69.7381 69.9023 70.2353 73.4488 73.9321 74.6505 74.7658 75.3069 75.9737 77.7640 687.3221 688.7783 691.0401 693.7167 694.8271 695.0814 696.7502 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.902383 0.451382 0.440973 0.435960 -0.892597 0.471625 -0.886122 0.463623 0.428595 0.420770 -0.881691 0.433752 -0.865024 0.448409 0.413489 -0.879929 0.457612 0.427758 -0.864171 0.420135 0.457833 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9024 0.5486 0.5590 0.5640 8.8926 0.5284 8.8861 0.5364 0.5714 0.5792 8.8817 0.5662 8.8650 0.5516 0.5865 8.8799 0.5424 0.5722 8.8642 0.5799 0.5422 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9024 0.4514 0.4410 0.4360 -0.8926 0.4716 -0.8861 0.4636 0.4286 0.4208 -0.8817 0.4338 -0.8650 0.4484 0.4135 -0.8799 0.4576 0.4278 -0.8642 0.4201 0.4578 1.6529 0.8213 0.8213 0.8227 1.6655 0.8029 1.6464 0.8135 0.7984 0.8035 1.6545 0.8272 1.6583 0.8227 0.8091 1.6662 0.8146 0.7990 1.6671 0.8038 0.8115 1.6529 0.8213 0.8213 0.8227 1.6655 0.8029 1.6464 0.8135 0.7984 0.8035 1.6545 0.8272 1.6583 0.8227 0.8091 1.6662 0.8146 0.7990 1.6671 0.8038 0.8115 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6752 0.7204 0.2087 0.1470 0.7332 0.5951 0.7949 0.1406 0.2040 0.6044 0.8024 0.7303 0.1495 0.6722 0.8091 0.6491 0.7962 0.1629 0.8041 0.6699 0 1 0 2 0 7 1 12 3 10 4 5 4 8 4 20 5 6 6 7 6 9 10 11 10 13 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007368989 -533.916576825639 -0.43268 0.02358 -0.40910 0.58895 0.01499 0.60394 1.67351 -0.13506 1.53845 1.70262 4.32772 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 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5672,.228,-2.0673;-.0383,-.5894,-2.1857;.0296,.8368,-1.6042;1.7726,-.1711,.2646;-.9113,-.4548,1.8611;-1.5151,-.4582,1.0592;-2.3473,-.4197,-.2853;-1.7056,-.1833,-1.0188;-1.3349,-.9931,2.5317;-3.0363,.2462,-.3191;1.6316,-1.0824,.5581;.8158,-1.035,1.0782;.9466,-2.0536,-1.9042;1.2705,-1.8302,-1.0052;.39,-2.8259,-1.7925;1.2337,1.669,-.3354;.7886,1.95,.497;1.796,2.3928,-.6142;.0263,2.0822,2.0289;.6721,2.1039,2.7374;-.4002,1.2014,2.0938; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 391.9364176911 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 2.820e-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 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 4 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.5672,.228,-2.0673;-.0383,-.5894,-2.1857;.0296,.8368,-1.6042;1.7726,-.1711,.2646;-.9113,-.4548,1.8611;-1.5151,-.4582,1.0592;-2.3473,-.4197,-.2853;-1.7056,-.1833,-1.0188;-1.3349,-.9931,2.5317;-3.0363,.2462,-.3191;1.6316,-1.0824,.5581;.8158,-1.035,1.0782;.9466,-2.0536,-1.9042;1.2705,-1.8302,-1.0052;.39,-2.8259,-1.7925;1.2337,1.669,-.3354;.7886,1.95,.497;1.796,2.3928,-.6142;.0263,2.0822,2.0289;.6721,2.1039,2.7374;-.4002,1.2014,2.0938; 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