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:-1.1648,2.4919,-.6845;-.5315,2.3437,.0698;-.64,2.8646,-1.3961;2.9496,-.0484,-.8525;-1.9476,.0215,-.9949;-2.8355,-.0183,-1.3544;1.1481,-2.2767,1.0835;1.642,-2.6185,1.8296;-1.7054,.9879,-.9356;1.687,-1.5601,.7055;2.1113,-.1161,-.3915;1.4518,-.449,-1.0525;.2481,-1.2609,-1.8921;-.6044,-.8264,-1.6689;.2152,-2.1147,-1.4535;-.9895,-.4968,1.795;-1.5174,-.4552,.9876;-.3489,-1.2084,1.6393;.5065,1.7556,1.2182;1.2102,1.2965,.7395;-.0222,1.0278,1.6077; 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 394.2442147495 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 3.063e-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 0.010 sec Total time needed 0.016 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:-1.1648,2.4919,-.6845;-.5315,2.3437,.0698;-.64,2.8646,-1.3961;2.9496,-.0484,-.8525;-1.9476,.0215,-.9949;-2.8355,-.0183,-1.3544;1.1481,-2.2767,1.0835;1.642,-2.6185,1.8296;-1.7054,.9879,-.9356;1.687,-1.5601,.7055;2.1113,-.1161,-.3915;1.4518,-.449,-1.0525;.2481,-1.2609,-1.8921;-.6044,-.8264,-1.6689;.2152,-2.1147,-1.4535;-.9895,-.4968,1.795;-1.5174,-.4552,.9876;-.3489,-1.2084,1.6393;.5065,1.7556,1.2182;1.2102,1.2965,.7395;-.0222,1.0278,1.6077; -533.96605679 394.24421475 -928.21027154 -1521.60475071 593.39447917 -1064.73423197 530.76817518 2.00602501 35.000026283568 35.000026283568 70.000052567136 -35.077441937571 -3.124458208854 -38.201900146425 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 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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 -530.5746 -530.4551 -530.3494 -530.2825 -530.0235 -529.5412 -529.5144 -30.7774 -30.5375 -30.3033 -30.1203 -29.8795 -29.6255 -29.2433 -16.7816 -16.5836 -16.2099 -16.0992 -15.8650 -15.4604 -15.3199 -13.3800 -13.1943 -12.4989 -12.0705 -11.9125 -11.7597 -11.1589 -10.4669 -10.3216 -10.1354 -10.1026 -9.9385 -9.4584 -9.2241 2.4547 3.4864 3.9591 4.3508 4.8267 5.4823 6.6195 7.4841 7.6969 8.5275 8.7069 9.2308 9.4136 10.0283 22.2897 22.3621 22.7550 23.3816 23.9247 24.3313 24.7886 24.9570 25.0665 25.4720 26.1263 26.7069 26.9634 27.0156 27.5090 27.9393 28.2087 28.6676 29.1119 29.4638 30.1422 30.2389 31.6693 31.7646 32.0161 32.5197 32.6631 33.2015 33.8645 34.2591 34.5231 36.1403 37.0292 37.8970 38.5165 46.3872 47.5023 48.0213 48.0627 48.2573 48.4154 48.4678 48.5608 48.5955 48.6477 48.7240 48.8797 48.9631 48.9771 49.1840 49.2374 49.4540 49.5448 49.7834 50.7389 50.8870 52.1842 53.1661 53.3918 53.5246 54.2154 54.7506 55.0271 67.1831 67.9598 68.0141 68.7383 69.6814 69.7552 70.3108 73.1517 73.9081 74.3864 74.6058 75.0120 75.3327 76.6475 687.2291 687.8989 691.4229 693.0598 694.5672 695.0172 696.2512 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 -0.874324 0.462174 0.417075 0.427111 -0.889257 0.429529 -0.866170 0.423189 0.466503 0.441041 -0.880962 0.460836 -0.875240 0.460786 0.429491 -0.881243 0.428575 0.433188 -0.892691 0.433101 0.447289 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 8.8743 0.5378 0.5829 0.5729 8.8893 0.5705 8.8662 0.5768 0.5335 0.5590 8.8810 0.5392 8.8752 0.5392 0.5705 8.8812 0.5714 0.5668 8.8927 0.5669 0.5527 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 -0.8743 0.4622 0.4171 0.4271 -0.8893 0.4295 -0.8662 0.4232 0.4665 0.4410 -0.8810 0.4608 -0.8752 0.4608 0.4295 -0.8812 0.4286 0.4332 -0.8927 0.4331 0.4473 1.6599 0.8133 0.8066 0.7997 1.6654 0.7977 1.6503 0.8026 0.8085 0.8236 1.6685 0.8112 1.6666 0.8111 0.8025 1.6511 0.8265 0.8315 1.6571 0.8241 0.8247 1.6599 0.8133 0.8066 0.7997 1.6654 0.7977 1.6503 0.8026 0.8085 0.8236 1.6685 0.8112 1.6666 0.8111 0.8025 1.6511 0.8265 0.8315 1.6571 0.8241 0.8247 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6246 0.8051 0.1959 0.1893 0.7971 0.7945 0.6086 0.1462 0.8021 0.6981 0.1131 0.1220 0.6330 0.1768 0.6639 0.7891 0.7463 0.7186 0.1461 0.7397 0.6807 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 13 6 7 6 9 6 17 9 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007508438 -533.915539237463 0.93731 -0.12125 0.81606 -0.84544 0.09406 -0.75138 -1.16662 0.02618 -1.14044 1.59096 4.04389 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:-1.1659,2.4919,-.682;-.5292,2.3435,.0693;-.6455,2.8663,-1.3949;2.9514,-.0515,-.8525;-1.9484,.0223,-.9968;-2.8365,-.0193,-1.355;1.1472,-2.2741,1.0835;1.6388,-2.6184,1.8303;-1.7071,.9888,-.936;1.6871,-1.5567,.7087;2.1133,-.1176,-.3921;1.4515,-.4471,-1.0528;.2498,-1.261,-1.8924;-.6025,-.8256,-1.6708;.2158,-2.1144,-1.452;-.9896,-.4969,1.7957;-1.5186,-.456,.9889;-.3477,-1.2076,1.6385;.5078,1.7536,1.2165;1.2105,1.2938,.737;-.0197,1.0259,1.6084; 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 394.2529270353 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 3.064e-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:-1.1659,2.4919,-.682;-.5292,2.3435,.0693;-.6455,2.8663,-1.3949;2.9514,-.0515,-.8525;-1.9484,.0223,-.9968;-2.8365,-.0193,-1.355;1.1472,-2.2741,1.0835;1.6388,-2.6184,1.8303;-1.7071,.9888,-.936;1.6871,-1.5567,.7087;2.1133,-.1176,-.3921;1.4515,-.4471,-1.0528;.2498,-1.261,-1.8924;-.6025,-.8256,-1.6708;.2158,-2.1144,-1.452;-.9896,-.4969,1.7957;-1.5186,-.456,.9889;-.3477,-1.2076,1.6385;.5078,1.7536,1.2165;1.2105,1.2938,.737;-.0197,1.0259,1.6084; -533.96606887 394.25292704 -928.21899590 -1521.62419125 593.40519535 -1064.73425056 530.76818170 2.00602502 35.000025856420 35.000025856420 70.000051712841 -35.077509678984 -3.124484422032 -38.201994101016 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 -530.5739 -530.4447 -530.3510 -530.2854 -530.0191 -529.5416 -529.5157 -30.7766 -30.5338 -30.3042 -30.1203 -29.8780 -29.6243 -29.2420 -16.7872 -16.5814 -16.2097 -16.1024 -15.8683 -15.4563 -15.3196 -13.3744 -13.1933 -12.4998 -12.0665 -11.9107 -11.7580 -11.1586 -10.4691 -10.3159 -10.1356 -10.1021 -9.9368 -9.4598 -9.2226 2.4560 3.4901 3.9617 4.3559 4.8250 5.4821 6.6190 7.4862 7.6944 8.5328 8.7054 9.2296 9.4100 10.0330 22.2912 22.3627 22.7544 23.3888 23.9225 24.3354 24.7872 24.9506 25.0646 25.4661 26.1281 26.7024 26.9626 27.0104 27.5132 27.9355 28.2075 28.6654 29.1050 29.4666 30.1428 30.2498 31.6722 31.7668 32.0166 32.5170 32.6644 33.2102 33.8693 34.2639 34.5197 36.1421 37.0294 37.8888 38.5203 46.3862 47.5037 48.0211 48.0668 48.2639 48.4154 48.4732 48.5634 48.5958 48.6474 48.7283 48.8785 48.9624 48.9773 49.1849 49.2382 49.4560 49.5440 49.7847 50.7333 50.8818 52.1877 53.1746 53.3892 53.5203 54.2106 54.7496 55.0256 67.1862 67.9407 67.9984 68.7562 69.7067 69.7610 70.3222 73.1394 73.8929 74.3820 74.6113 74.9890 75.3359 76.6616 687.2249 687.9046 691.4188 693.0622 694.5650 695.0094 696.2538 -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 -0.874423 0.462229 0.417050 0.427306 -0.889413 0.429416 -0.866196 0.423242 0.466487 0.441286 -0.881103 0.460925 -0.875095 0.460712 0.429570 -0.881211 0.428459 0.433160 -0.892743 0.433070 0.447273 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 8.8744 0.5378 0.5830 0.5727 8.8894 0.5706 8.8662 0.5768 0.5335 0.5587 8.8811 0.5391 8.8751 0.5393 0.5704 8.8812 0.5715 0.5668 8.8927 0.5669 0.5527 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 -0.8744 0.4622 0.4170 0.4273 -0.8894 0.4294 -0.8662 0.4232 0.4665 0.4413 -0.8811 0.4609 -0.8751 0.4607 0.4296 -0.8812 0.4285 0.4332 -0.8927 0.4331 0.4473 1.6597 0.8133 0.8066 0.7995 1.6650 0.7978 1.6505 0.8025 0.8085 0.8234 1.6685 0.8111 1.6669 0.8111 0.8026 1.6511 0.8265 0.8315 1.6570 0.8242 0.8247 1.6597 0.8133 0.8066 0.7995 1.6650 0.7978 1.6505 0.8025 0.8085 0.8234 1.6685 0.8111 1.6669 0.8111 0.8026 1.6511 0.8265 0.8315 1.6570 0.8242 0.8247 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6245 0.8051 0.1958 0.1893 0.7969 0.7946 0.6087 0.1459 0.8021 0.6978 0.1135 0.1220 0.6328 0.1769 0.6643 0.7890 0.7467 0.7182 0.1461 0.7395 0.6807 0 1 0 2 0 8 1 18 3 10 4 5 4 8 4 13 6 7 6 9 6 17 9 10 10 11 11 12 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007508587 -533.915543863945 0.93200 -0.11770 0.81430 -0.84445 0.09241 -0.75205 -1.16335 0.02519 -1.13817 1.58874 4.03825 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:-1.1659,2.4919,-.682;-.5292,2.3435,.0693;-.6455,2.8663,-1.3949;2.9514,-.0515,-.8525;-1.9484,.0223,-.9968;-2.8365,-.0193,-1.355;1.1472,-2.2741,1.0835;1.6388,-2.6184,1.8303;-1.7071,.9888,-.936;1.6871,-1.5567,.7087;2.1133,-.1176,-.3921;1.4515,-.4471,-1.0528;.2498,-1.261,-1.8924;-.6025,-.8256,-1.6708;.2158,-2.1144,-1.452;-.9896,-.4969,1.7957;-1.5186,-.456,.9889;-.3477,-1.2076,1.6385;.5078,1.7536,1.2165;1.2105,1.2938,.737;-.0197,1.0259,1.6084; 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 394.2529270353 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 3.064e-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 0.013 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:-1.1659,2.4919,-.682;-.5292,2.3435,.0693;-.6455,2.8663,-1.3949;2.9514,-.0515,-.8525;-1.9484,.0223,-.9968;-2.8365,-.0193,-1.355;1.1472,-2.2741,1.0835;1.6388,-2.6184,1.8303;-1.7071,.9888,-.936;1.6871,-1.5567,.7087;2.1133,-.1176,-.3921;1.4515,-.4471,-1.0528;.2498,-1.261,-1.8924;-.6025,-.8256,-1.6708;.2158,-2.1144,-1.452;-.9896,-.4969,1.7957;-1.5186,-.456,.9889;-.3477,-1.2076,1.6385;.5078,1.7536,1.2165;1.2105,1.2938,.737;-.0197,1.0259,1.6084; 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