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:-.375,1.0653,-2.0523;-.2078,1.7251,-1.3687;-1.2308,.6909,-1.784;3.1476,.6693,.3885;.5093,-.1985,2.1829;.1153,.6368,1.8976;-.8164,-1.82,.4824;-.14,-1.9042,-.2019;1.4031,-.2002,1.7934;-.3542,-1.3418,1.2143;2.8306,-.2061,.6144;2.3825,-.5382,-.1851;1.2495,-1.0016,-1.5213;1.5703,-1.3946,-2.3346;.6943,-.2274,-1.7791;-2.3926,.0141,-.4184;-3.3133,-.2507,-.4196;-1.8576,-.7647,-.0737;-.934,1.9726,.8125;-1.6254,1.3534,.5058;-1.3887,2.6832,1.2674; 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 394.8231044077 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 3.061e-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:-.375,1.0653,-2.0523;-.2078,1.7251,-1.3687;-1.2308,.6909,-1.784;3.1476,.6693,.3885;.5093,-.1985,2.1829;.1153,.6368,1.8976;-.8164,-1.82,.4824;-.14,-1.9042,-.2019;1.4031,-.2002,1.7934;-.3542,-1.3418,1.2143;2.8306,-.2061,.6144;2.3825,-.5382,-.1851;1.2495,-1.0016,-1.5213;1.5703,-1.3946,-2.3346;.6943,-.2274,-1.7791;-2.3926,.0141,-.4184;-3.3133,-.2507,-.4196;-1.8576,-.7647,-.0737;-.934,1.9726,.8125;-1.6254,1.3534,.5058;-1.3887,2.6832,1.2674; -533.96757822 394.82310441 -928.79068262 -1522.74096452 593.95028190 -1064.72913184 530.76155362 2.00604042 35.000032926622 35.000032926622 70.000065853245 -35.076149528671 -3.124308642534 -38.200458171205 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 -530.5139 -530.4397 -530.4344 -530.4120 -529.9067 -529.7292 -529.3882 -30.7861 -30.5343 -30.2452 -30.2224 -29.9098 -29.6790 -29.1951 -16.7536 -16.5311 -16.2761 -16.0058 -15.9598 -15.5108 -15.2953 -13.4563 -12.8975 -12.6414 -12.2090 -11.9310 -11.7691 -11.1693 -10.3868 -10.3518 -10.2453 -10.1859 -9.7113 -9.6518 -9.1827 2.4840 3.4551 4.0002 4.3629 5.0711 5.5290 6.5980 7.2462 7.6883 8.1262 8.7485 9.0841 9.4973 10.0154 22.0043 22.8444 23.1472 23.3518 24.0545 24.1552 24.3490 24.6887 24.8273 25.5561 26.4600 26.6228 26.8504 27.0881 27.4359 27.5502 28.2366 28.9344 29.1803 29.8187 30.1695 30.4715 31.1514 31.4882 31.7402 32.4967 32.9070 33.3245 34.0552 34.7307 35.0273 35.7851 37.1413 38.0865 39.1467 45.7592 47.2144 47.9691 48.1724 48.2744 48.3646 48.3916 48.5344 48.5967 48.7135 48.7516 48.8180 48.9157 49.1049 49.1576 49.2338 49.4513 49.5746 49.8262 50.3148 51.7408 52.4714 52.8749 53.4980 53.8352 54.3351 54.6176 55.1198 65.7717 67.5570 68.4605 68.6373 69.2946 69.9358 70.3816 72.8320 73.3650 74.0021 74.5475 75.0594 75.2560 76.5271 686.3091 688.6924 691.3104 692.6679 694.3483 694.4976 696.3679 -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 -0.864896 0.436271 0.451173 0.411615 -0.890597 0.427461 -0.893348 0.434601 0.444895 0.455614 -0.859421 0.448656 -0.882030 0.428664 0.457351 -0.898358 0.429715 0.466009 -0.873785 0.447682 0.422727 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 8.8649 0.5637 0.5488 0.5884 8.8906 0.5725 8.8933 0.5654 0.5551 0.5444 8.8594 0.5513 8.8820 0.5713 0.5426 8.8984 0.5703 0.5340 8.8738 0.5523 0.5773 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 -0.8649 0.4363 0.4512 0.4116 -0.8906 0.4275 -0.8933 0.4346 0.4449 0.4556 -0.8594 0.4487 -0.8820 0.4287 0.4574 -0.8984 0.4297 0.4660 -0.8738 0.4477 0.4227 1.6854 0.8093 0.8122 0.8104 1.6518 0.8309 1.6614 0.8194 0.8236 0.8205 1.6574 0.8181 1.6648 0.7980 0.8175 1.6557 0.7987 0.8092 1.6482 0.8189 0.8034 1.6854 0.8093 0.8122 0.8104 1.6518 0.8309 1.6614 0.8194 0.8236 0.8205 1.6574 0.8181 1.6648 0.7980 0.8175 1.6557 0.7987 0.8092 1.6482 0.8189 0.8034 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7642 0.7100 0.1737 0.1023 0.8106 0.7372 0.6988 0.1716 0.7459 0.6507 0.2163 0.1252 0.6937 0.1218 0.7959 0.6401 0.7939 0.5903 0.1319 0.6810 0.8023 0 1 0 2 0 14 2 15 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007529002 -533.915882706608 -0.78887 0.07607 -0.71280 1.23611 -0.15478 1.08133 -1.06584 -0.01360 -1.07944 1.68599 4.28544 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:-.3749,1.064,-2.0558;-.2092,1.7251,-1.3739;-1.2286,.6874,-1.7838;3.1467,.6656,.3945;.5078,-.1968,2.1823;.114,.6386,1.8951;-.815,-1.8212,.4813;-.138,-1.9025,-.2032;1.4015,-.1988,1.7929;-.3545,-1.3437,1.2148;2.8294,-.2107,.6156;2.3828,-.5381,-.1863;1.251,-.9975,-1.5227;1.5706,-1.3924,-2.3353;.6901,-.2272,-1.7817;-2.3925,.013,-.4164;-3.313,-.2531,-.4178;-1.8553,-.7647,-.07;-.9336,1.9737,.8158;-1.6252,1.3573,.5055;-1.3875,2.6849,1.2695; 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 394.7894789481 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 3.058e-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 0.011 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:-.3749,1.064,-2.0558;-.2092,1.7251,-1.3739;-1.2286,.6874,-1.7838;3.1467,.6656,.3945;.5078,-.1968,2.1823;.114,.6386,1.8951;-.815,-1.8212,.4813;-.138,-1.9025,-.2032;1.4015,-.1988,1.7929;-.3545,-1.3437,1.2148;2.8294,-.2107,.6156;2.3828,-.5381,-.1863;1.251,-.9975,-1.5227;1.5706,-1.3924,-2.3353;.6901,-.2272,-1.7817;-2.3925,.013,-.4164;-3.313,-.2531,-.4178;-1.8553,-.7647,-.07;-.9336,1.9737,.8158;-1.6252,1.3573,.5055;-1.3875,2.6849,1.2695; -533.96756122 394.78947895 -928.75704017 -1522.66990620 593.91286603 -1064.72968515 530.76212393 2.00603931 35.000033338529 35.000033338529 70.000066677058 -35.076198373440 -3.124320648899 -38.200519022339 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 -530.5122 -530.4373 -530.4340 -530.4271 -529.9023 -529.7383 -529.3859 -30.7918 -30.5349 -30.2498 -30.2307 -29.9092 -29.6774 -29.1910 -16.7545 -16.5329 -16.2805 -16.0120 -15.9578 -15.5141 -15.2897 -13.4607 -12.8991 -12.6440 -12.2162 -11.9259 -11.7733 -11.1704 -10.3837 -10.3499 -10.2493 -10.1983 -9.7108 -9.6541 -9.1791 2.4811 3.4572 4.0004 4.3652 5.0619 5.5282 6.5994 7.2376 7.6900 8.1307 8.7576 9.0806 9.5117 10.0105 22.0112 22.8354 23.1421 23.3529 24.0600 24.1568 24.3437 24.6797 24.8213 25.5562 26.4596 26.6170 26.8495 27.0880 27.4386 27.5510 28.2294 28.9277 29.1846 29.8181 30.1613 30.4905 31.1515 31.4847 31.7472 32.4936 32.9062 33.3236 34.0577 34.7245 35.0328 35.7710 37.1412 38.1090 39.1478 45.7572 47.2084 47.9621 48.1761 48.2718 48.3596 48.3880 48.5331 48.5982 48.7118 48.7483 48.8137 48.9154 49.1034 49.1595 49.2290 49.4503 49.5760 49.8233 50.3023 51.7368 52.4555 52.8924 53.4904 53.8430 54.3294 54.6164 55.1330 65.7772 67.5547 68.4690 68.6208 69.3252 69.9531 70.3807 72.8262 73.3715 74.0106 74.5577 75.0802 75.2815 76.5260 686.3037 688.7001 691.3274 692.6628 694.3606 694.5235 696.3677 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 -0.864401 0.436269 0.451142 0.411505 -0.890968 0.427511 -0.893089 0.434548 0.444724 0.455757 -0.859344 0.448833 -0.882389 0.428654 0.457488 -0.898737 0.429737 0.465913 -0.873674 0.447650 0.422871 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 8.8644 0.5637 0.5489 0.5885 8.8910 0.5725 8.8931 0.5655 0.5553 0.5442 8.8593 0.5512 8.8824 0.5713 0.5425 8.8987 0.5703 0.5341 8.8737 0.5523 0.5771 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 -0.8644 0.4363 0.4511 0.4115 -0.8910 0.4275 -0.8931 0.4345 0.4447 0.4558 -0.8593 0.4488 -0.8824 0.4287 0.4575 -0.8987 0.4297 0.4659 -0.8737 0.4477 0.4229 1.6860 0.8091 0.8123 0.8105 1.6513 0.8309 1.6619 0.8195 0.8238 0.8204 1.6576 0.8179 1.6644 0.7980 0.8173 1.6551 0.7987 0.8092 1.6483 0.8189 0.8033 1.6860 0.8091 0.8123 0.8105 1.6513 0.8309 1.6619 0.8195 0.8238 0.8204 1.6576 0.8179 1.6644 0.7980 0.8173 1.6551 0.7987 0.8092 1.6483 0.8189 0.8033 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7646 0.7098 0.1742 0.1025 0.8107 0.7368 0.6987 0.1715 0.7458 0.6507 0.2168 0.1255 0.6935 0.1218 0.7958 0.6394 0.7939 0.5898 0.1316 0.6814 0.8022 0 1 0 2 0 14 2 15 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007528009 -533.915901609139 -0.79083 0.07644 -0.71439 1.23969 -0.15378 1.08591 -1.06540 -0.01523 -1.08063 1.69036 4.29655 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:-.3789,1.0565,-2.0647;-.2139,1.7244,-1.3905;-1.2305,.6809,-1.7843;3.1453,.6546,.4073;.5023,-.1904,2.1817;.1107,.6447,1.8871;-.8112,-1.8226,.4791;-.132,-1.8999,-.2044;1.3955,-.1981,1.7911;-.3544,-1.3459,1.2157;2.8258,-.223,.6199;2.3804,-.541,-.1863;1.2497,-.9906,-1.5251;1.5706,-1.3838,-2.3376;.692,-.2159,-1.7827;-2.3903,.0107,-.4096;-3.3103,-.2585,-.4134;-1.8478,-.7681,-.0687;-.9314,1.9805,.8146;-1.6228,1.3605,.5148;-1.3823,2.6878,1.2765; 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 394.8314639307 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 3.049e-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 0.004 sec Total time needed 0.009 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:-.3789,1.0565,-2.0647;-.2139,1.7244,-1.3905;-1.2305,.6809,-1.7843;3.1453,.6546,.4073;.5023,-.1904,2.1817;.1107,.6447,1.8871;-.8112,-1.8226,.4791;-.132,-1.8999,-.2044;1.3955,-.1981,1.7911;-.3544,-1.3459,1.2157;2.8258,-.223,.6199;2.3804,-.541,-.1863;1.2497,-.9906,-1.5251;1.5706,-1.3838,-2.3376;.692,-.2159,-1.7827;-2.3903,.0107,-.4096;-3.3103,-.2585,-.4134;-1.8478,-.7681,-.0687;-.9314,1.9805,.8146;-1.6228,1.3605,.5148;-1.3823,2.6878,1.2765; -533.96754872 394.83146393 -928.79901265 -1522.74940879 593.95039613 -1064.72872994 530.76118122 2.00604107 35.000037433939 35.000037433939 70.000074867877 -35.076058303849 -3.124401511319 -38.200459815168 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 -530.5014 -530.4500 -530.4442 -530.4120 -529.9065 -529.7507 -529.3835 -30.7984 -30.5325 -30.2569 -30.2345 -29.9129 -29.6726 -29.1855 -16.7497 -16.5324 -16.2865 -16.0169 -15.9592 -15.5191 -15.2838 -13.4655 -12.9012 -12.6423 -12.2258 -11.9300 -11.7704 -11.1782 -10.3735 -10.3461 -10.2542 -10.2049 -9.7133 -9.6586 -9.1769 2.4802 3.4618 4.0054 4.3644 5.0461 5.5308 6.6023 7.2285 7.6894 8.1297 8.7684 9.0872 9.5318 10.0083 22.0174 22.8108 23.1384 23.3432 24.0622 24.1545 24.3331 24.6669 24.8014 25.5536 26.4519 26.6086 26.8445 27.0965 27.4466 27.5555 28.2323 28.9251 29.1987 29.8182 30.1515 30.4798 31.1499 31.4836 31.7754 32.4807 32.9150 33.3291 34.0662 34.7315 35.0102 35.7691 37.1358 38.1434 39.1411 45.7651 47.2076 47.9513 48.1803 48.2693 48.3550 48.3838 48.5446 48.6113 48.7035 48.7414 48.8151 48.9134 49.0962 49.1549 49.2229 49.4523 49.5761 49.8261 50.2843 51.7170 52.4168 52.9067 53.4839 53.8288 54.3144 54.6144 55.1594 65.7855 67.5510 68.4596 68.5650 69.3476 69.9730 70.3850 72.8309 73.3546 74.0185 74.5437 75.0938 75.3511 76.5816 686.2953 688.7126 691.3383 692.6507 694.3920 694.5677 696.3808 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 -0.863880 0.436465 0.451439 0.411362 -0.891296 0.427007 -0.892769 0.434950 0.444347 0.455771 -0.859032 0.448758 -0.883047 0.428624 0.457816 -0.899192 0.429445 0.465771 -0.873498 0.447794 0.423164 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 8.8639 0.5635 0.5486 0.5886 8.8913 0.5730 8.8928 0.5651 0.5557 0.5442 8.8590 0.5512 8.8830 0.5714 0.5422 8.8992 0.5706 0.5342 8.8735 0.5522 0.5768 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 -0.8639 0.4365 0.4514 0.4114 -0.8913 0.4270 -0.8928 0.4349 0.4443 0.4558 -0.8590 0.4488 -0.8830 0.4286 0.4578 -0.8992 0.4294 0.4658 -0.8735 0.4478 0.4232 1.6871 0.8084 0.8123 0.8105 1.6507 0.8316 1.6626 0.8193 0.8243 0.8204 1.6581 0.8181 1.6638 0.7980 0.8169 1.6542 0.7989 0.8090 1.6485 0.8188 0.8031 1.6871 0.8084 0.8123 0.8105 1.6507 0.8316 1.6626 0.8193 0.8243 0.8204 1.6581 0.8181 1.6638 0.7980 0.8169 1.6542 0.7989 0.8090 1.6485 0.8188 0.8031 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7653 0.7090 0.1756 0.1034 0.8108 0.7362 0.6985 0.1713 0.7451 0.6508 0.2178 0.1262 0.6932 0.1223 0.7958 0.6377 0.7941 0.5885 0.1309 0.6821 0.8020 0 1 0 2 0 14 2 15 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007530327 -533.915911574655 -0.77537 0.07361 -0.70177 1.24822 -0.15299 1.09523 -1.05481 -0.02073 -1.07554 1.68784 4.29014 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:-.382,1.0552,-2.0656;-.2165,1.7263,-1.3941;-1.2335,.6802,-1.7836;3.1468,.6515,.4101;.5005,-.1891,2.1818;.1108,.6461,1.8857;-.8094,-1.8227,.4783;-.1303,-1.8982,-.2053;1.3942,-.1994,1.7921;-.3536,-1.345,1.2147;2.8249,-.2253,.6225;2.3792,-.5427,-.184;1.2512,-.9868,-1.5259;1.5718,-1.3823,-2.3376;.6884,-.2165,-1.7858;-2.3881,.0091,-.409;-3.3081,-.2593,-.4133;-1.8471,-.7695,-.0657;-.9302,1.9811,.8136;-1.623,1.3627,.513;-1.3795,2.6876,1.2787; 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 394.8991333713 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 3.043e-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:-.382,1.0552,-2.0656;-.2165,1.7263,-1.3941;-1.2335,.6802,-1.7836;3.1468,.6515,.4101;.5005,-.1891,2.1818;.1108,.6461,1.8857;-.8094,-1.8227,.4783;-.1303,-1.8982,-.2053;1.3942,-.1994,1.7921;-.3536,-1.345,1.2147;2.8249,-.2253,.6225;2.3792,-.5427,-.184;1.2512,-.9868,-1.5259;1.5718,-1.3823,-2.3376;.6884,-.2165,-1.7858;-2.3881,.0091,-.409;-3.3081,-.2593,-.4133;-1.8471,-.7695,-.0657;-.9302,1.9811,.8136;-1.623,1.3627,.513;-1.3795,2.6876,1.2787; -533.96759527 394.89913337 -928.86672864 -1522.89035832 594.02362968 -1064.72882447 530.76122920 2.00604107 35.000038226505 35.000038226505 70.000076453010 -35.076104840897 -3.124464549224 -38.200569390120 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 -530.4981 -530.4478 -530.4464 -530.4094 -529.9035 -529.7510 -529.3787 -30.7954 -30.5299 -30.2536 -30.2332 -29.9078 -29.6731 -29.1835 -16.7472 -16.5274 -16.2849 -16.0179 -15.9581 -15.5205 -15.2842 -13.4658 -12.8995 -12.6425 -12.2248 -11.9239 -11.7679 -11.1747 -10.3725 -10.3424 -10.2532 -10.2028 -9.7104 -9.6576 -9.1749 2.4832 3.4629 4.0074 4.3660 5.0441 5.5335 6.6059 7.2333 7.6893 8.1312 8.7762 9.0942 9.5404 10.0173 22.0050 22.8125 23.1375 23.3456 24.0648 24.1530 24.3309 24.6633 24.7974 25.5495 26.4479 26.6051 26.8418 27.0989 27.4479 27.5537 28.2264 28.9371 29.2071 29.8171 30.1551 30.4969 31.1599 31.4816 31.7826 32.4795 32.9136 33.3380 34.0600 34.7390 35.0051 35.7792 37.1388 38.1469 39.1370 45.7719 47.2116 47.9536 48.1815 48.2713 48.3567 48.3888 48.5504 48.6070 48.7078 48.7445 48.8173 48.9163 49.0973 49.1605 49.2258 49.4548 49.5774 49.8291 50.2868 51.7127 52.4159 52.9115 53.4834 53.8340 54.3144 54.6198 55.1627 65.7912 67.5568 68.4543 68.5546 69.3649 69.9833 70.4031 72.8218 73.3478 74.0269 74.5472 75.1158 75.3833 76.6103 686.2985 688.7169 691.3479 692.6497 694.4027 694.5754 696.3919 -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 -0.864080 0.436518 0.451573 0.411438 -0.891456 0.427057 -0.892754 0.434844 0.444401 0.455793 -0.859219 0.448940 -0.883287 0.428532 0.458094 -0.899187 0.429337 0.465923 -0.873349 0.447768 0.423111 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 8.8641 0.5635 0.5484 0.5886 8.8915 0.5729 8.8928 0.5652 0.5556 0.5442 8.8592 0.5511 8.8833 0.5715 0.5419 8.8992 0.5707 0.5341 8.8733 0.5522 0.5769 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 -0.8641 0.4365 0.4516 0.4114 -0.8915 0.4271 -0.8928 0.4348 0.4444 0.4558 -0.8592 0.4489 -0.8833 0.4285 0.4581 -0.8992 0.4293 0.4659 -0.8733 0.4478 0.4231 1.6869 0.8083 0.8122 0.8105 1.6506 0.8317 1.6626 0.8195 0.8242 0.8204 1.6581 0.8179 1.6635 0.7981 0.8166 1.6543 0.7990 0.8088 1.6486 0.8187 0.8031 1.6869 0.8083 0.8122 0.8105 1.6506 0.8317 1.6626 0.8195 0.8242 0.8204 1.6581 0.8179 1.6635 0.7981 0.8166 1.6543 0.7990 0.8088 1.6486 0.8187 0.8031 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7654 0.7085 0.1757 0.1038 0.8107 0.7360 0.6983 0.1716 0.7451 0.6506 0.2180 0.1262 0.6931 0.1222 0.7959 0.6373 0.7941 0.5882 0.1307 0.6822 0.8020 0 1 0 2 0 14 2 15 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007531407 -533.915920590100 -0.77760 0.07372 -0.70387 1.24717 -0.15214 1.09504 -1.05431 -0.02073 -1.07504 1.68827 4.29124 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:-.3926,1.054,-2.0694;-.2219,1.7293,-1.4023;-1.2395,.6747,-1.7782;3.1524,.6435,.4175;.4987,-.188,2.1819;.1103,.6463,1.8843;-.806,-1.8217,.4773;-.1269,-1.8945,-.206;1.3944,-.199,1.7966;-.3526,-1.3412,1.213;2.8233,-.2314,.6274;2.3758,-.5441,-.1806;1.2519,-.9809,-1.5268;1.5733,-1.3782,-2.3377;.6832,-.2156,-1.7893;-2.3853,.008,-.4072;-3.3045,-.2619,-.4126;-1.8444,-.7719,-.0684;-.9268,1.9824,.8117;-1.6209,1.3663,.507;-1.3753,2.6867,1.2823; 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 395.0032172878 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 3.033e-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:-.3926,1.054,-2.0694;-.2219,1.7293,-1.4023;-1.2395,.6747,-1.7782;3.1524,.6435,.4175;.4987,-.188,2.1819;.1103,.6463,1.8843;-.806,-1.8217,.4773;-.1269,-1.8945,-.206;1.3944,-.199,1.7966;-.3526,-1.3412,1.213;2.8233,-.2314,.6274;2.3758,-.5441,-.1806;1.2519,-.9809,-1.5268;1.5733,-1.3782,-2.3377;.6832,-.2156,-1.7893;-2.3853,.008,-.4072;-3.3045,-.2619,-.4126;-1.8444,-.7719,-.0684;-.9268,1.9824,.8117;-1.6209,1.3663,.507;-1.3753,2.6867,1.2823; -533.96769634 395.00321729 -928.97091362 -1523.09901660 594.12810298 -1064.72711877 530.75942244 2.00604469 35.000042918906 35.000042918906 70.000085837811 -35.075991588449 -3.124566999675 -38.200558588124 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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53.4755 53.8346 54.3300 54.6219 55.1650 65.8259 67.5776 68.4595 68.5679 69.3597 69.9968 70.4151 72.8402 73.3387 74.0186 74.5780 75.1320 75.3750 76.6559 686.2953 688.7445 691.3585 692.6698 694.4155 694.5758 696.4167 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 -0.864332 0.436270 0.451652 0.411490 -0.891737 0.427217 -0.892885 0.434690 0.444604 0.455928 -0.859359 0.449081 -0.883306 0.428601 0.458011 -0.899240 0.429654 0.466080 -0.873160 0.447794 0.422946 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 8.8643 0.5637 0.5483 0.5885 8.8917 0.5728 8.8929 0.5653 0.5554 0.5441 8.8594 0.5509 8.8833 0.5714 0.5420 8.8992 0.5703 0.5339 8.8732 0.5522 0.5771 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 -0.8643 0.4363 0.4517 0.4115 -0.8917 0.4272 -0.8929 0.4347 0.4446 0.4559 -0.8594 0.4491 -0.8833 0.4286 0.4580 -0.8992 0.4297 0.4661 -0.8732 0.4478 0.4229 1.6865 0.8084 0.8125 0.8105 1.6505 0.8317 1.6624 0.8197 0.8241 0.8204 1.6580 0.8177 1.6635 0.7980 0.8168 1.6547 0.7987 0.8087 1.6487 0.8186 0.8032 1.6865 0.8084 0.8125 0.8105 1.6505 0.8317 1.6624 0.8197 0.8241 0.8204 1.6580 0.8177 1.6635 0.7980 0.8168 1.6547 0.7987 0.8087 1.6487 0.8186 0.8032 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7659 0.7070 0.1759 0.1054 0.8107 0.7356 0.6981 0.1722 0.7451 0.6500 0.2185 0.1263 0.6930 0.1221 0.7958 0.6373 0.7939 0.5876 0.1302 0.6824 0.8021 0 1 0 2 0 14 2 15 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007534755 -533.915923819370 -0.76797 0.07144 -0.69653 1.24466 -0.15275 1.09191 -1.05250 -0.01932 -1.07181 1.68113 4.27309 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:-.4015,1.0515,-2.0747;-.2273,1.7318,-1.4136;-1.2459,.6717,-1.7756;3.1581,.6353,.4258;.4966,-.1866,2.1823;.1098,.6471,1.8812;-.8023,-1.821,.476;-.1234,-1.8913,-.2079;1.3933,-.2003,1.7994;-.3492,-1.3413,1.2126;2.8219,-.238,.6317;2.3734,-.5442,-.1783;1.2513,-.9761,-1.5271;1.5738,-1.3735,-2.3376;.6821,-.2116,-1.7905;-2.3829,.0069,-.4091;-3.3021,-.2629,-.4138;-1.8434,-.7694,-.0595;-.9246,1.9844,.8082;-1.6178,1.3653,.507;-1.3733,2.6851,1.2839; 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 395.0720983092 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 3.028e-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:-.4015,1.0515,-2.0747;-.2273,1.7318,-1.4136;-1.2459,.6717,-1.7756;3.1581,.6353,.4258;.4966,-.1866,2.1823;.1098,.6471,1.8812;-.8023,-1.821,.476;-.1234,-1.8913,-.2079;1.3933,-.2003,1.7994;-.3492,-1.3413,1.2126;2.8219,-.238,.6317;2.3734,-.5442,-.1783;1.2513,-.9761,-1.5271;1.5738,-1.3735,-2.3376;.6821,-.2116,-1.7905;-2.3829,.0069,-.4091;-3.3021,-.2629,-.4138;-1.8434,-.7694,-.0595;-.9246,1.9844,.8082;-1.6178,1.3653,.507;-1.3733,2.6851,1.2839; -533.96776382 395.07209831 -929.03986213 -1523.23795722 594.19809509 -1064.72716053 530.75939671 2.00604486 35.000043821628 35.000043821628 70.000087643256 -35.076009782903 -3.124648369504 -38.200658152407 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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52.9536 53.4749 53.8244 54.3309 54.6206 55.1695 65.8843 67.5854 68.4555 68.5588 69.3477 70.0006 70.4208 72.8777 73.3443 74.0128 74.5796 75.1504 75.3763 76.6398 686.2922 688.7669 691.3606 692.6769 694.4339 694.5741 696.4253 -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 -0.864840 0.436019 0.452168 0.411572 -0.891754 0.426990 -0.893124 0.434897 0.444735 0.455825 -0.859473 0.449078 -0.883337 0.428704 0.458111 -0.899001 0.429703 0.466239 -0.873012 0.447520 0.422980 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 8.8648 0.5640 0.5478 0.5884 8.8918 0.5730 8.8931 0.5651 0.5553 0.5442 8.8595 0.5509 8.8833 0.5713 0.5419 8.8990 0.5703 0.5338 8.8730 0.5525 0.5770 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 -0.8648 0.4360 0.4522 0.4116 -0.8918 0.4270 -0.8931 0.4349 0.4447 0.4558 -0.8595 0.4491 -0.8833 0.4287 0.4581 -0.8990 0.4297 0.4662 -0.8730 0.4475 0.4230 1.6859 0.8083 0.8123 0.8104 1.6505 0.8320 1.6622 0.8196 0.8240 0.8204 1.6579 0.8177 1.6636 0.7979 0.8168 1.6555 0.7987 0.8085 1.6487 0.8188 0.8032 1.6859 0.8083 0.8123 0.8104 1.6505 0.8320 1.6622 0.8196 0.8240 0.8204 1.6579 0.8177 1.6636 0.7979 0.8168 1.6555 0.7987 0.8085 1.6487 0.8188 0.8032 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7666 0.7055 0.1761 0.1067 0.8106 0.7355 0.6978 0.1724 0.7447 0.6498 0.2187 0.1265 0.6928 0.1222 0.7957 0.6371 0.7938 0.5872 0.1301 0.6827 0.8021 0 1 0 2 0 14 2 15 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007537099 -533.915922401954 -0.75653 0.06890 -0.68763 1.24822 -0.15452 1.09370 -1.03335 -0.02287 -1.05622 1.66872 4.24155 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:-.4077,1.0483,-2.0797;-.2326,1.7347,-1.4262;-1.2515,.6718,-1.7746;3.1633,.6287,.4326;.4953,-.1847,2.184;.1112,.6495,1.8785;-.8007,-1.8203,.477;-.1214,-1.8912,-.2068;1.3915,-.2038,1.7999;-.347,-1.3422,1.215;2.8217,-.2431,.6352;2.3733,-.544,-.1765;1.2521,-.9708,-1.5275;1.574,-1.3699,-2.337;.6799,-.2092,-1.7923;-2.3822,.0076,-.4074;-3.3011,-.2645,-.4143;-1.8396,-.7701,-.0637;-.9237,1.9854,.8088;-1.6164,1.3656,.5101;-1.372,2.6851,1.2851; 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 395.0310016085 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 3.029e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 111.99579999999999 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:-.4077,1.0483,-2.0797;-.2326,1.7347,-1.4262;-1.2515,.6718,-1.7746;3.1633,.6287,.4326;.4953,-.1847,2.184;.1112,.6495,1.8785;-.8007,-1.8203,.477;-.1214,-1.8912,-.2068;1.3915,-.2038,1.7999;-.347,-1.3422,1.215;2.8217,-.2431,.6352;2.3733,-.544,-.1765;1.2521,-.9708,-1.5275;1.574,-1.3699,-2.337;.6799,-.2092,-1.7923;-2.3822,.0076,-.4074;-3.3011,-.2645,-.4143;-1.8396,-.7701,-.0637;-.9237,1.9854,.8088;-1.6164,1.3656,.5101;-1.372,2.6851,1.2851; -533.96773737 395.03100161 -928.99873898 -1523.15976281 594.16102383 -1064.72858321 530.76084584 2.00604206 35.000046678261 35.000046678261 70.000093356522 -35.076194794973 -3.124671910334 -38.200866705306 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 -530.4990 -530.4361 -530.4252 -530.4213 -529.9034 -529.7537 -529.3780 -30.7879 -30.5262 -30.2529 -30.2212 -29.9053 -29.6770 -29.1817 -16.7507 -16.5207 -16.2794 -16.0144 -15.9635 -15.5231 -15.2923 -13.4693 -12.8924 -12.6414 -12.2182 -11.9195 -11.7620 -11.1721 -10.3772 -10.3449 -10.2432 -10.1889 -9.7102 -9.6588 -9.1745 2.4915 3.4636 4.0137 4.3598 5.0356 5.5403 6.6172 7.2875 7.6971 8.1359 8.7916 9.1061 9.5543 10.0286 21.9910 22.8352 23.1376 23.3467 24.0494 24.1429 24.3204 24.6609 24.8037 25.5352 26.4214 26.5971 26.8361 27.1149 27.4420 27.5504 28.2139 28.9853 29.2419 29.8126 30.1677 30.5130 31.1819 31.4784 31.8191 32.4940 32.9192 33.3701 34.0449 34.7479 34.9744 35.8208 37.1392 38.1642 39.1361 45.7796 47.2205 47.9620 48.1752 48.2746 48.3587 48.4006 48.5578 48.6046 48.7216 48.7507 48.8162 48.9202 49.0903 49.1664 49.2294 49.4633 49.5724 49.8249 50.2933 51.6758 52.4042 52.9553 53.4731 53.8295 54.3313 54.6178 55.1779 65.9265 67.5874 68.4749 68.5583 69.3594 70.0076 70.4029 72.9086 73.3498 74.0305 74.5474 75.1532 75.4010 76.6507 686.2841 688.7890 691.3624 692.6756 694.4432 694.5859 696.4250 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 -0.864833 0.435892 0.452249 0.411670 -0.891914 0.427050 -0.892920 0.434728 0.444692 0.455885 -0.859559 0.449135 -0.883533 0.428612 0.458310 -0.899077 0.429758 0.466299 -0.872944 0.447608 0.422891 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 8.8648 0.5641 0.5478 0.5883 8.8919 0.5729 8.8929 0.5653 0.5553 0.5441 8.8596 0.5509 8.8835 0.5714 0.5417 8.8991 0.5702 0.5337 8.8729 0.5524 0.5771 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 -0.8648 0.4359 0.4522 0.4117 -0.8919 0.4271 -0.8929 0.4347 0.4447 0.4559 -0.8596 0.4491 -0.8835 0.4286 0.4583 -0.8991 0.4298 0.4663 -0.8729 0.4476 0.4229 1.6859 0.8081 0.8124 0.8103 1.6505 0.8320 1.6624 0.8197 0.8240 0.8204 1.6579 0.8177 1.6632 0.7980 0.8166 1.6556 0.7986 0.8084 1.6485 0.8187 0.8032 1.6859 0.8081 0.8124 0.8103 1.6505 0.8320 1.6624 0.8197 0.8240 0.8204 1.6579 0.8177 1.6632 0.7980 0.8166 1.6556 0.7986 0.8084 1.6485 0.8187 0.8032 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7673 0.7048 0.1761 0.1076 0.8106 0.7351 0.6978 0.1727 0.7449 0.6495 0.2189 0.1265 0.6928 0.1221 0.7958 0.6370 0.7938 0.5868 0.1296 0.6831 0.8022 0 1 0 2 0 14 2 15 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007534018 -533.915928788410 -0.74776 0.06684 -0.68092 1.24514 -0.15363 1.09152 -1.04138 -0.02129 -1.06267 1.66863 4.24133 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:-.4126,1.0475,-2.0857;-.2364,1.7357,-1.4351;-1.254,.6696,-1.7749;3.1677,.6236,.4371;.4969,-.1856,2.1843;.1113,.6488,1.881;-.8003,-1.8206,.4778;-.1195,-1.8891,-.2048;1.3933,-.201,1.8009;-.3505,-1.3393,1.2162;2.8235,-.2476,.637;2.3742,-.5446,-.1754;1.2513,-.9675,-1.5275;1.5735,-1.3667,-2.3369;.6792,-.206,-1.7927;-2.3817,.0068,-.4074;-3.3007,-.265,-.415;-1.8389,-.7717,-.0657;-.923,1.9847,.8103;-1.6159,1.3671,.5088;-1.3713,2.6836,1.2878; 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 394.9313558646 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 3.030e-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 0.016 sec Total time needed 0.021 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:-.4126,1.0475,-2.0857;-.2364,1.7357,-1.4351;-1.254,.6696,-1.7749;3.1677,.6236,.4371;.4969,-.1856,2.1843;.1113,.6488,1.881;-.8003,-1.8206,.4778;-.1195,-1.8891,-.2048;1.3933,-.201,1.8009;-.3505,-1.3393,1.2162;2.8235,-.2476,.637;2.3742,-.5446,-.1754;1.2513,-.9675,-1.5275;1.5735,-1.3667,-2.3369;.6792,-.206,-1.7927;-2.3817,.0068,-.4074;-3.3007,-.265,-.415;-1.8389,-.7717,-.0657;-.923,1.9847,.8103;-1.6159,1.3671,.5088;-1.3713,2.6836,1.2878; -533.96768710 394.93135586 -928.89904297 -1522.95817884 594.05913588 -1064.73012756 530.76244045 2.00603895 35.000047795718 35.000047795718 70.000095591435 -35.076370119808 -3.124651529032 -38.201021648840 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 -530.4986 -530.4359 -530.4253 -530.4243 -529.9057 -529.7522 -529.3768 -30.7895 -30.5271 -30.2552 -30.2232 -29.9090 -29.6754 -29.1819 -16.7501 -16.5205 -16.2806 -16.0168 -15.9664 -15.5225 -15.2910 -13.4696 -12.8913 -12.6412 -12.2198 -11.9186 -11.7658 -11.1733 -10.3780 -10.3465 -10.2427 -10.1908 -9.7103 -9.6584 -9.1748 2.4907 3.4636 4.0140 4.3582 5.0283 5.5421 6.6168 7.2907 7.6974 8.1348 8.7931 9.1056 9.5535 10.0295 21.9950 22.8345 23.1314 23.3490 24.0511 24.1451 24.3167 24.6605 24.8053 25.5339 26.4203 26.5983 26.8384 27.1105 27.4434 27.5567 28.2130 28.9831 29.2428 29.8058 30.1583 30.5079 31.1776 31.4767 31.8211 32.4932 32.9281 33.3668 34.0411 34.7382 34.9655 35.8211 37.1619 38.1541 39.1422 45.7781 47.2173 47.9614 48.1739 48.2756 48.3565 48.4024 48.5558 48.6034 48.7215 48.7492 48.8154 48.9211 49.0898 49.1661 49.2283 49.4597 49.5750 49.8152 50.2902 51.6722 52.3899 52.9636 53.4710 53.8269 54.3435 54.6153 55.1822 65.9524 67.5882 68.4777 68.5565 69.3466 70.0053 70.3987 72.9277 73.3533 74.0219 74.5918 75.1358 75.3904 76.6490 686.2788 688.8039 691.3552 692.6753 694.4460 694.5862 696.4308 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 -0.864655 0.435655 0.452268 0.411662 -0.891820 0.427013 -0.892887 0.434738 0.444626 0.455959 -0.859386 0.449126 -0.883462 0.428653 0.458173 -0.899070 0.429807 0.466236 -0.872965 0.447523 0.422807 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 8.8647 0.5643 0.5477 0.5883 8.8918 0.5730 8.8929 0.5653 0.5554 0.5440 8.8594 0.5509 8.8835 0.5713 0.5418 8.8991 0.5702 0.5338 8.8730 0.5525 0.5772 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 -0.8647 0.4357 0.4523 0.4117 -0.8918 0.4270 -0.8929 0.4347 0.4446 0.4560 -0.8594 0.4491 -0.8835 0.4287 0.4582 -0.8991 0.4298 0.4662 -0.8730 0.4475 0.4228 1.6860 0.8080 0.8125 0.8103 1.6506 0.8320 1.6626 0.8197 0.8241 0.8203 1.6581 0.8177 1.6632 0.7980 0.8168 1.6556 0.7986 0.8085 1.6481 0.8188 0.8033 1.6860 0.8080 0.8125 0.8103 1.6506 0.8320 1.6626 0.8197 0.8241 0.8203 1.6581 0.8177 1.6632 0.7980 0.8168 1.6556 0.7986 0.8085 1.6481 0.8188 0.8033 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.7680 0.7043 0.1761 0.1081 0.8106 0.7352 0.6978 0.1727 0.7449 0.6494 0.2193 0.1267 0.6930 0.1219 0.7958 0.6372 0.7937 0.5865 0.1294 0.6834 0.8023 0 1 0 2 0 14 2 15 3 10 4 5 4 8 4 9 6 7 6 9 6 17 8 10 10 11 11 12 12 13 12 14 15 16 15 17 15 19 18 19 18 20 -0.007529711 -533.915929568620 -0.74608 0.06735 -0.67873 1.25661 -0.15633 1.10028 -1.03732 -0.02146 -1.05878 1.67102 4.24739 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:-.4126,1.0475,-2.0857;-.2364,1.7357,-1.4351;-1.254,.6696,-1.7749;3.1677,.6236,.4371;.4969,-.1856,2.1843;.1113,.6488,1.881;-.8003,-1.8206,.4778;-.1195,-1.8891,-.2048;1.3933,-.201,1.8009;-.3505,-1.3393,1.2162;2.8235,-.2476,.637;2.3742,-.5446,-.1754;1.2513,-.9675,-1.5275;1.5735,-1.3667,-2.3369;.6792,-.206,-1.7927;-2.3817,.0068,-.4074;-3.3007,-.265,-.415;-1.8389,-.7717,-.0657;-.923,1.9847,.8103;-1.6159,1.3671,.5088;-1.3713,2.6836,1.2878; 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 394.9313558646 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 3.030e-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:-.4126,1.0475,-2.0857;-.2364,1.7357,-1.4351;-1.254,.6696,-1.7749;3.1677,.6236,.4371;.4969,-.1856,2.1843;.1113,.6488,1.881;-.8003,-1.8206,.4778;-.1195,-1.8891,-.2048;1.3933,-.201,1.8009;-.3505,-1.3393,1.2162;2.8235,-.2476,.637;2.3742,-.5446,-.1754;1.2513,-.9675,-1.5275;1.5735,-1.3667,-2.3369;.6792,-.206,-1.7927;-2.3817,.0068,-.4074;-3.3007,-.265,-.415;-1.8389,-.7717,-.0657;-.923,1.9847,.8103;-1.6159,1.3671,.5088;-1.3713,2.6836,1.2878; 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