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:-1.6362,.7081,-1.1765;-1.2137,1.1083,-.3983;-.9716,.0874,-1.5001;.6082,-2.248,-1.5524;-3.1103,-1.1083,.2566;-3.5686,-1.7163,-.3241;-.5543,-1.534,1.2026;-1.5089,-1.5701,.9891;-2.7439,-.4053,-.3211;-.4268,-.6176,1.4987;.5407,-1.3761,-1.1608;.1659,-1.5059,-.2397;2.7038,.2311,-1.2223;2.5954,.7105,-2.0458;1.9647,-.4177,-1.2003;-.2846,1.3033,1.2848;.6699,1.5449,1.1681;-.6569,1.9359,1.9012;2.2733,1.8105,.8805;2.8502,1.4823,1.572;2.4929,1.2716,.0815; 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 386.3517466173 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 3.102e-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 0.010 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:-1.6362,.7081,-1.1765;-1.2137,1.1083,-.3983;-.9716,.0874,-1.5001;.6082,-2.248,-1.5524;-3.1103,-1.1083,.2566;-3.5686,-1.7163,-.3241;-.5543,-1.534,1.2026;-1.5089,-1.5701,.9891;-2.7439,-.4053,-.3211;-.4268,-.6176,1.4987;.5407,-1.3761,-1.1608;.1659,-1.5059,-.2397;2.7038,.2311,-1.2223;2.5954,.7105,-2.0458;1.9647,-.4177,-1.2003;-.2846,1.3033,1.2848;.6699,1.5449,1.1681;-.6569,1.9359,1.9012;2.2733,1.8105,.8805;2.8502,1.4823,1.572;2.4929,1.2716,.0815; -533.96653814 386.35174662 -920.31828475 -1505.87545477 585.55717001 -1064.74322005 530.77668191 2.00600979 35.000035214935 35.000035214935 70.000070429869 -35.079269910654 -3.125250717144 -38.204520627798 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 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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 0.0000 -530.4287 -530.3275 -530.2394 -530.1877 -529.8051 -529.7958 -529.7753 -30.6713 -30.4206 -30.2816 -29.9613 -29.8384 -29.7095 -29.4406 -16.4730 -16.3588 -16.2009 -16.1068 -15.8672 -15.6423 -15.4435 -13.3799 -13.3192 -12.2731 -12.1619 -11.9181 -11.7140 -11.1432 -10.3164 -10.2225 -10.1108 -9.9715 -9.8454 -9.5805 -9.4793 2.6390 3.7444 3.8218 4.3145 4.6613 5.7631 6.2536 7.6747 7.7480 8.4041 8.9276 9.1089 9.7980 9.9949 21.9781 22.3669 22.7663 23.7293 23.8753 24.1288 24.7725 25.1303 25.5109 25.5740 25.6734 26.2376 26.6956 26.9703 27.5287 27.8589 28.1029 28.5051 29.3714 29.4809 29.9476 30.9755 31.5545 31.9093 32.1080 32.5824 33.0249 33.5205 33.6639 34.2838 34.5878 35.7240 36.9466 37.0685 38.3590 46.6555 47.5081 47.9878 48.0630 48.2839 48.3875 48.5349 48.5933 48.6278 48.6400 48.7432 48.8515 48.9335 49.0665 49.1297 49.3838 49.4272 49.4954 49.6694 50.3976 50.9766 52.4214 52.7492 53.3617 53.6713 54.2231 54.5144 55.0697 66.8571 68.1241 68.5934 69.0049 69.1655 69.7697 70.1165 73.7127 74.1254 74.2789 74.6970 75.3847 76.3890 76.6800 687.3083 688.1224 691.6032 692.8951 694.6197 695.3976 696.5152 -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 -0.874664 0.441885 0.426458 0.426468 -0.868810 0.413389 -0.892753 0.448393 0.444043 0.443448 -0.893662 0.462232 -0.870746 0.421189 0.460690 -0.887137 0.464805 0.427161 -0.875048 0.421232 0.461426 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 8.8747 0.5581 0.5735 0.5735 8.8688 0.5866 8.8928 0.5516 0.5560 0.5566 8.8937 0.5378 8.8707 0.5788 0.5393 8.8871 0.5352 0.5728 8.8750 0.5788 0.5386 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 -0.8747 0.4419 0.4265 0.4265 -0.8688 0.4134 -0.8928 0.4484 0.4440 0.4434 -0.8937 0.4622 -0.8707 0.4212 0.4607 -0.8871 0.4648 0.4272 -0.8750 0.4212 0.4614 1.6639 0.8209 0.8268 0.7997 1.6486 0.8098 1.6676 0.8232 0.8277 0.8177 1.6554 0.8156 1.6634 0.8024 0.8113 1.6647 0.8100 0.7991 1.6590 0.8028 0.8119 1.6639 0.8209 0.8268 0.7997 1.6486 0.8098 1.6676 0.8232 0.8277 0.8177 1.6554 0.8156 1.6634 0.8024 0.8113 1.6647 0.8100 0.7991 1.6590 0.8028 0.8119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7174 0.7535 0.1528 0.1044 0.7968 0.8093 0.1371 0.6738 0.6867 0.7190 0.2129 0.5984 0.1493 0.8031 0.6605 0.1685 0.6280 0.7967 0.1794 0.8030 0.6443 0 1 0 2 0 8 1 15 3 10 4 5 4 7 4 8 6 7 6 9 6 11 10 11 10 14 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007228302 -533.915895191609 0.32634 0.10336 0.42970 -0.34049 0.08746 -0.25303 -0.41714 0.07762 -0.33952 0.60328 1.53341 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:-1.6388,.7061,-1.1764;-1.2171,1.1061,-.3976;-.9728,.0879,-1.5017;.6076,-2.2512,-1.5485;-3.1116,-1.1091,.2563;-3.5672,-1.7173,-.3265;-.5566,-1.5371,1.2002;-1.5114,-1.5689,.9873;-2.7457,-.405,-.3201;-.4251,-.6219,1.4981;.5344,-1.3762,-1.1633;.172,-1.5022,-.2365;2.7006,.2302,-1.2215;2.6101,.7064,-2.0489;1.9547,-.4105,-1.206;-.2824,1.3049,1.2859;.6733,1.5429,1.1729;-.6554,1.9373,1.9016;2.2738,1.8122,.8797;2.8525,1.4915,1.5738;2.4942,1.2685,.0845; 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 386.3020498549 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 3.102e-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:-1.6388,.7061,-1.1764;-1.2171,1.1061,-.3976;-.9728,.0879,-1.5017;.6076,-2.2512,-1.5485;-3.1116,-1.1091,.2563;-3.5672,-1.7173,-.3265;-.5566,-1.5371,1.2002;-1.5114,-1.5689,.9873;-2.7457,-.405,-.3201;-.4251,-.6219,1.4981;.5344,-1.3762,-1.1633;.172,-1.5022,-.2365;2.7006,.2302,-1.2215;2.6101,.7064,-2.0489;1.9547,-.4105,-1.206;-.2824,1.3049,1.2859;.6733,1.5429,1.1729;-.6554,1.9373,1.9016;2.2738,1.8122,.8797;2.8525,1.4915,1.5738;2.4942,1.2685,.0845; -533.96651318 386.30204985 -920.26856304 -1505.78280136 585.51423832 -1064.74176989 530.77525671 2.00601244 35.000032087964 35.000032087964 70.000064175929 -35.079246572654 -3.125242407374 -38.204488980028 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 -530.4216 -530.3154 -530.2381 -530.1862 -529.8003 -529.7918 -529.7782 -30.6666 -30.4139 -30.2782 -29.9570 -29.8363 -29.7069 -29.4372 -16.4725 -16.3540 -16.2038 -16.1104 -15.8622 -15.6401 -15.4378 -13.3762 -13.3107 -12.2658 -12.1611 -11.9146 -11.7125 -11.1406 -10.3128 -10.2119 -10.1104 -9.9760 -9.8406 -9.5775 -9.4733 2.6419 3.7455 3.8221 4.3182 4.6554 5.7702 6.2473 7.6872 7.7463 8.4113 8.9319 9.1242 9.8037 9.9990 21.9891 22.3658 22.7975 23.7314 23.8697 24.1341 24.7556 25.1466 25.5125 25.5624 25.6816 26.2451 26.7009 26.9829 27.5120 27.8512 28.1024 28.5137 29.3562 29.4819 29.9588 30.9797 31.5496 31.9237 32.1020 32.5656 33.0290 33.5325 33.6737 34.3076 34.5950 35.6776 36.9362 37.0477 38.3797 46.6617 47.5026 47.9831 48.0717 48.2862 48.3910 48.5338 48.6025 48.6326 48.6478 48.7465 48.8458 48.9300 49.0728 49.1307 49.3858 49.4271 49.5022 49.6729 50.4042 50.9857 52.4410 52.7884 53.3472 53.6790 54.2307 54.5344 55.0620 66.8547 68.1241 68.6314 69.0536 69.1678 69.7398 70.1105 73.7172 74.1563 74.2909 74.6894 75.3979 76.3813 76.7191 687.3217 688.1246 691.6130 692.8924 694.6353 695.4216 696.5136 -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 -0.874801 0.441785 0.426988 0.426541 -0.868779 0.413418 -0.892831 0.448680 0.444245 0.443078 -0.893422 0.462315 -0.871254 0.421374 0.460512 -0.887398 0.464632 0.426998 -0.874815 0.421012 0.461723 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 8.8748 0.5582 0.5730 0.5735 8.8688 0.5866 8.8928 0.5513 0.5558 0.5569 8.8934 0.5377 8.8713 0.5786 0.5395 8.8874 0.5354 0.5730 8.8748 0.5790 0.5383 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 -0.8748 0.4418 0.4270 0.4265 -0.8688 0.4134 -0.8928 0.4487 0.4442 0.4431 -0.8934 0.4623 -0.8713 0.4214 0.4605 -0.8874 0.4646 0.4270 -0.8748 0.4210 0.4617 1.6639 0.8209 0.8264 0.7997 1.6489 0.8098 1.6673 0.8231 0.8275 0.8179 1.6559 0.8152 1.6624 0.8024 0.8115 1.6638 0.8102 0.7993 1.6592 0.8029 0.8115 1.6639 0.8209 0.8264 0.7997 1.6489 0.8098 1.6673 0.8231 0.8275 0.8179 1.6559 0.8152 1.6624 0.8024 0.8115 1.6638 0.8102 0.7993 1.6592 0.8029 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 0.7178 0.7531 0.1529 0.1040 0.7968 0.8093 0.1377 0.6735 0.6860 0.7197 0.2126 0.5985 0.1497 0.8029 0.6603 0.1680 0.6281 0.7968 0.1796 0.8031 0.6443 0 1 0 2 0 8 1 15 3 10 4 5 4 7 4 8 6 7 6 9 6 11 10 11 10 14 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007225362 -533.915890848333 0.35896 0.09755 0.45651 -0.33169 0.08512 -0.24657 -0.40732 0.07262 -0.33470 0.61743 1.56938 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:-1.6424,.7061,-1.1744;-1.2177,1.1049,-.3969;-.9784,.087,-1.5026;.6094,-2.2512,-1.5506;-3.1129,-1.1096,.2571;-3.5642,-1.7201,-.3268;-.5577,-1.5388,1.1993;-1.5124,-1.569,.985;-2.7464,-.4063,-.32;-.4256,-.6249,1.5003;.5325,-1.3769,-1.1639;.1617,-1.5065,-.2409;2.6994,.2294,-1.2181;2.6276,.7004,-2.0506;1.9482,-.4049,-1.2082;-.2789,1.3046,1.2904;.6746,1.5477,1.17;-.6535,1.9391,1.9028;2.2749,1.8146,.8807;2.8565,1.4988,1.575;2.4945,1.2703,.0859; 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 386.1876185597 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 3.089e-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 0.006 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:-1.6424,.7061,-1.1744;-1.2177,1.1049,-.3969;-.9784,.087,-1.5026;.6094,-2.2512,-1.5506;-3.1129,-1.1096,.2571;-3.5642,-1.7201,-.3268;-.5577,-1.5388,1.1993;-1.5124,-1.569,.985;-2.7464,-.4063,-.32;-.4256,-.6249,1.5003;.5325,-1.3769,-1.1639;.1617,-1.5065,-.2409;2.6994,.2294,-1.2181;2.6276,.7004,-2.0506;1.9482,-.4049,-1.2082;-.2789,1.3046,1.2904;.6746,1.5477,1.17;-.6535,1.9391,1.9028;2.2749,1.8146,.8807;2.8565,1.4988,1.575;2.4945,1.2703,.0859; -533.96646793 386.18761856 -920.15408649 -1505.56204508 585.40795859 -1064.74158051 530.77511258 2.00601263 35.000030469171 35.000030469171 70.000060938343 -35.079241148094 -3.125205971508 -38.204447119602 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 -530.4183 -530.3013 -530.2337 -530.1807 -529.8051 -529.8025 -529.7752 -30.6585 -30.4058 -30.2715 -29.9612 -29.8277 -29.7102 -29.4387 -16.4658 -16.3463 -16.2099 -16.1064 -15.8624 -15.6421 -15.4423 -13.3671 -13.3033 -12.2634 -12.1530 -11.9163 -11.7070 -11.1383 -10.3063 -10.2067 -10.1019 -9.9694 -9.8430 -9.5820 -9.4789 2.6457 3.7485 3.8201 4.3177 4.6554 5.7566 6.2506 7.6830 7.7505 8.4153 8.9331 9.1335 9.8198 10.0146 21.9914 22.3725 22.8295 23.7407 23.8709 24.1417 24.7556 25.1447 25.5128 25.5483 25.6851 26.2425 26.6914 26.9796 27.4956 27.8495 28.0884 28.5220 29.3560 29.4674 29.9554 30.9807 31.5438 31.9191 32.1297 32.5885 33.0189 33.5466 33.6672 34.3112 34.5972 35.6726 36.9349 37.0434 38.3694 46.6651 47.4955 47.9917 48.0875 48.2953 48.4054 48.5395 48.6049 48.6509 48.6544 48.7539 48.8478 48.9264 49.0697 49.1255 49.3857 49.4278 49.5040 49.6719 50.4052 50.9820 52.4418 52.8051 53.3584 53.6746 54.2425 54.5349 55.0641 66.8318 68.1198 68.6684 69.0748 69.1716 69.7746 70.1360 73.6852 74.1593 74.2954 74.7039 75.4337 76.4435 76.7383 687.3233 688.1331 691.6084 692.9066 694.6539 695.4217 696.5328 -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 -0.874287 0.441596 0.426999 0.426320 -0.868471 0.413287 -0.892593 0.448442 0.444236 0.443372 -0.893667 0.462305 -0.871707 0.421272 0.460850 -0.887653 0.464879 0.426790 -0.875261 0.421213 0.462079 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 0.5584 0.5730 0.5737 8.8685 0.5867 8.8926 0.5516 0.5558 0.5566 8.8937 0.5377 8.8717 0.5787 0.5392 8.8877 0.5351 0.5732 8.8753 0.5788 0.5379 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 0.4416 0.4270 0.4263 -0.8685 0.4133 -0.8926 0.4484 0.4442 0.4434 -0.8937 0.4623 -0.8717 0.4213 0.4608 -0.8877 0.4649 0.4268 -0.8753 0.4212 0.4621 1.6645 0.8211 0.8263 0.7999 1.6494 0.8098 1.6677 0.8233 0.8275 0.8176 1.6551 0.8153 1.6615 0.8025 0.8111 1.6631 0.8099 0.7994 1.6586 0.8029 0.8111 1.6645 0.8211 0.8263 0.7999 1.6494 0.8098 1.6677 0.8233 0.8275 0.8176 1.6551 0.8153 1.6615 0.8025 0.8111 1.6631 0.8099 0.7994 1.6586 0.8029 0.8111 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7181 0.7532 0.1532 0.1039 0.7970 0.8094 0.1382 0.6733 0.6857 0.7200 0.2130 0.5980 0.1495 0.8029 0.6600 0.1675 0.6281 0.7970 0.1792 0.8029 0.6442 0 1 0 2 0 8 1 15 3 10 4 5 4 7 4 8 6 7 6 9 6 11 10 11 10 14 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007219042 -533.915906709993 0.36972 0.09614 0.46586 -0.32753 0.08553 -0.24201 -0.43245 0.07711 -0.35534 0.63392 1.61131 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:-1.6443,.7059,-1.1733;-1.217,1.106,-.3979;-.9815,.0861,-1.5025;.6108,-2.2476,-1.5527;-3.1135,-1.1109,.2574;-3.5621,-1.7221,-.3276;-.5586,-1.5392,1.1977;-1.5141,-1.5697,.9859;-2.7484,-.4055,-.3184;-.4263,-.6264,1.5017;.5302,-1.3738,-1.1665;.1578,-1.5052,-.2442;2.7013,.2273,-1.2155;2.6319,.6945,-2.0498;1.9509,-.4081,-1.2035;-.2788,1.3051,1.2893;.6766,1.5445,1.1757;-.6536,1.9382,1.9032;2.2755,1.8179,.8798;2.8591,1.5018,1.5716;2.4933,1.2758,.0829; 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 386.1606412291 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 3.093e-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 0.010 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:-1.6443,.7059,-1.1733;-1.217,1.106,-.3979;-.9815,.0861,-1.5025;.6108,-2.2476,-1.5527;-3.1135,-1.1109,.2574;-3.5621,-1.7221,-.3276;-.5586,-1.5392,1.1977;-1.5141,-1.5697,.9859;-2.7484,-.4055,-.3184;-.4263,-.6264,1.5017;.5302,-1.3738,-1.1665;.1578,-1.5052,-.2442;2.7013,.2273,-1.2155;2.6319,.6945,-2.0498;1.9509,-.4081,-1.2035;-.2788,1.3051,1.2893;.6766,1.5445,1.1757;-.6536,1.9382,1.9032;2.2755,1.8179,.8798;2.8591,1.5018,1.5716;2.4933,1.2758,.0829; -533.96648321 386.16064123 -920.12712444 -1505.51032219 585.38319775 -1064.74178775 530.77530454 2.00601230 35.000029722043 35.000029722043 70.000059444087 -35.079306727347 -3.125212348627 -38.204519075975 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 -530.4198 -530.2993 -530.2295 -530.1792 -529.8046 -529.7975 -529.7761 -30.6586 -30.4065 -30.2695 -29.9594 -29.8276 -29.7090 -29.4372 -16.4638 -16.3452 -16.2161 -16.1073 -15.8600 -15.6392 -15.4426 -13.3669 -13.2994 -12.2622 -12.1549 -11.9131 -11.7052 -11.1356 -10.3060 -10.2008 -10.1040 -9.9701 -9.8445 -9.5797 -9.4756 2.6489 3.7513 3.8222 4.3194 4.6611 5.7645 6.2439 7.6849 7.7521 8.4108 8.9312 9.1275 9.8126 10.0099 21.9890 22.3757 22.8304 23.7440 23.8692 24.1393 24.7635 25.1465 25.5102 25.5542 25.6861 26.2395 26.6956 26.9799 27.4944 27.8525 28.0916 28.5274 29.3501 29.4788 29.9572 30.9769 31.5426 31.9181 32.1207 32.5933 33.0140 33.5420 33.6692 34.3112 34.5964 35.6872 36.9463 37.0369 38.3626 46.6678 47.5035 47.9978 48.0846 48.2923 48.4080 48.5382 48.6062 48.6476 48.6566 48.7501 48.8466 48.9271 49.0685 49.1281 49.3861 49.4312 49.5069 49.6725 50.4095 50.9724 52.4346 52.7951 53.3681 53.6742 54.2325 54.5328 55.0595 66.8313 68.1146 68.6579 69.0618 69.1637 69.7798 70.1394 73.6940 74.1437 74.2950 74.6914 75.4174 76.4345 76.7308 687.3190 688.1244 691.6098 692.8976 694.6434 695.4119 696.5313 -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 -0.874485 0.441754 0.427179 0.426276 -0.868477 0.413265 -0.892538 0.448560 0.444340 0.443196 -0.893542 0.462263 -0.871852 0.421369 0.460773 -0.887541 0.464650 0.426682 -0.875091 0.421205 0.462015 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 8.8745 0.5582 0.5728 0.5737 8.8685 0.5867 8.8925 0.5514 0.5557 0.5568 8.8935 0.5377 8.8719 0.5786 0.5392 8.8875 0.5354 0.5733 8.8751 0.5788 0.5380 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 -0.8745 0.4418 0.4272 0.4263 -0.8685 0.4133 -0.8925 0.4486 0.4443 0.4432 -0.8935 0.4623 -0.8719 0.4214 0.4608 -0.8875 0.4646 0.4267 -0.8751 0.4212 0.4620 1.6644 0.8209 0.8261 0.7999 1.6496 0.8098 1.6677 0.8232 0.8274 0.8177 1.6555 0.8153 1.6614 0.8025 0.8113 1.6630 0.8101 0.7995 1.6589 0.8028 0.8113 1.6644 0.8209 0.8261 0.7999 1.6496 0.8098 1.6677 0.8232 0.8274 0.8177 1.6555 0.8153 1.6614 0.8025 0.8113 1.6630 0.8101 0.7995 1.6589 0.8028 0.8113 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7181 0.7529 0.1533 0.1037 0.7970 0.8094 0.1384 0.6732 0.6855 0.7203 0.2130 0.5981 0.1497 0.8028 0.6600 0.1675 0.6283 0.7971 0.1793 0.8029 0.6444 0 1 0 2 0 8 1 15 3 10 4 5 4 7 4 8 6 7 6 9 6 11 10 11 10 14 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007217477 -533.915912037046 0.37760 0.09443 0.47203 -0.33478 0.08605 -0.24873 -0.42760 0.07530 -0.35230 0.63937 1.62514 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:-1.6461,.7066,-1.1714;-1.2177,1.1059,-.3962;-.9835,.0875,-1.5024;.6101,-2.2445,-1.553;-3.1149,-1.1119,.258;-3.561,-1.7238,-.3283;-.5605,-1.542,1.196;-1.5162,-1.5708,.9846;-2.7496,-.4055,-.3167;-.4265,-.63,1.5013;.5273,-1.3704,-1.1687;.1598,-1.5011,-.2442;2.7034,.2246,-1.2134;2.6361,.6893,-2.0488;1.953,-.4109,-1.2006;-.2776,1.3022,1.292;.6752,1.5481,1.1705;-.6528,1.9376,1.9035;2.2763,1.8206,.8785;2.8599,1.5059,1.5704;2.4945,1.2772,.0825; 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 386.1141735007 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 3.100e-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:-1.6461,.7066,-1.1714;-1.2177,1.1059,-.3962;-.9835,.0875,-1.5024;.6101,-2.2445,-1.553;-3.1149,-1.1119,.258;-3.561,-1.7238,-.3283;-.5605,-1.542,1.196;-1.5162,-1.5708,.9846;-2.7496,-.4055,-.3167;-.4265,-.63,1.5013;.5273,-1.3704,-1.1687;.1598,-1.5011,-.2442;2.7034,.2246,-1.2134;2.6361,.6893,-2.0488;1.953,-.4109,-1.2006;-.2776,1.3022,1.292;.6752,1.5481,1.1705;-.6528,1.9376,1.9035;2.2763,1.8206,.8785;2.8599,1.5059,1.5704;2.4945,1.2772,.0825; -533.96649367 386.11417350 -920.08066717 -1505.41461750 585.33395033 -1064.74161826 530.77512459 2.00601266 35.000030842681 35.000030842681 70.000061685361 -35.079297708265 -3.125203405368 -38.204501113634 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 -530.4226 -530.3025 -530.2294 -530.1783 -529.8051 -529.7985 -529.7749 -30.6603 -30.4086 -30.2704 -29.9598 -29.8296 -29.7097 -29.4365 -16.4662 -16.3472 -16.2187 -16.1047 -15.8595 -15.6398 -15.4420 -13.3686 -13.3005 -12.2628 -12.1534 -11.9181 -11.7074 -11.1359 -10.3098 -10.2058 -10.1035 -9.9684 -9.8432 -9.5792 -9.4747 2.6484 3.7517 3.8225 4.3201 4.6639 5.7657 6.2453 7.6820 7.7474 8.4120 8.9240 9.1265 9.8039 10.0003 21.9901 22.3737 22.8300 23.7427 23.8651 24.1451 24.7580 25.1553 25.5077 25.5567 25.6874 26.2379 26.6947 26.9863 27.4910 27.8543 28.0906 28.5280 29.3525 29.4901 29.9630 30.9742 31.5403 31.9191 32.1021 32.5946 33.0252 33.5349 33.6704 34.3134 34.5942 35.6847 36.9331 37.0272 38.3737 46.6605 47.5001 47.9950 48.0797 48.2883 48.4062 48.5377 48.6043 48.6483 48.6541 48.7456 48.8451 48.9241 49.0703 49.1287 49.3863 49.4271 49.5074 49.6720 50.4094 50.9745 52.4350 52.7950 53.3665 53.6685 54.2266 54.5405 55.0547 66.8265 68.1205 68.6476 69.0546 69.1583 69.7673 70.1329 73.6868 74.1597 74.2958 74.6836 75.4207 76.3991 76.6869 687.3163 688.1164 691.6154 692.8883 694.6321 695.3932 696.5326 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 -0.874470 0.441425 0.427443 0.426364 -0.868365 0.413295 -0.892659 0.448578 0.444392 0.443339 -0.893429 0.462166 -0.871944 0.421448 0.460574 -0.887476 0.464646 0.426689 -0.875220 0.421304 0.461901 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 8.8745 0.5586 0.5726 0.5736 8.8684 0.5867 8.8927 0.5514 0.5556 0.5567 8.8934 0.5378 8.8719 0.5786 0.5394 8.8875 0.5354 0.5733 8.8752 0.5787 0.5381 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 -0.8745 0.4414 0.4274 0.4264 -0.8684 0.4133 -0.8927 0.4486 0.4444 0.4433 -0.8934 0.4622 -0.8719 0.4214 0.4606 -0.8875 0.4646 0.4267 -0.8752 0.4213 0.4619 1.6645 0.8212 0.8259 0.7998 1.6498 0.8098 1.6676 0.8233 0.8274 0.8174 1.6559 0.8154 1.6612 0.8024 0.8116 1.6631 0.8101 0.7995 1.6587 0.8028 0.8113 1.6645 0.8212 0.8259 0.7998 1.6498 0.8098 1.6676 0.8233 0.8274 0.8174 1.6559 0.8154 1.6612 0.8024 0.8116 1.6631 0.8101 0.7995 1.6587 0.8028 0.8113 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7184 0.7527 0.1532 0.1038 0.7969 0.8094 0.1387 0.6731 0.6852 0.7204 0.2130 0.5981 0.1499 0.8028 0.6601 0.1673 0.6287 0.7971 0.1789 0.8029 0.6447 0 1 0 2 0 8 1 15 3 10 4 5 4 7 4 8 6 7 6 9 6 11 10 11 10 14 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007216793 -533.915913895767 0.38758 0.09099 0.47856 -0.32819 0.08399 -0.24420 -0.43236 0.07552 -0.35684 0.64497 1.63939 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:-1.648,.7074,-1.1711;-1.2207,1.1052,-.3945;-.9847,.0894,-1.5027;.6085,-2.2439,-1.5543;-3.1158,-1.1121,.2584;-3.5607,-1.7246,-.3281;-.5613,-1.5431,1.1959;-1.5166,-1.5711,.9828;-2.7498,-.4062,-.3164;-.4267,-.6309,1.5003;.5279,-1.3704,-1.1677;.1583,-1.5021,-.2444;2.7048,.2231,-1.2123;2.642,.687,-2.0489;1.952,-.4097,-1.202;-.2773,1.3026,1.2914;.6761,1.5467,1.1722;-.6519,1.9371,1.9041;2.2763,1.8227,.8763;2.8603,1.5124,1.5704;2.4964,1.2751,.084; 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 386.0540804105 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 3.095e-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:-1.648,.7074,-1.1711;-1.2207,1.1052,-.3945;-.9847,.0894,-1.5027;.6085,-2.2439,-1.5543;-3.1158,-1.1121,.2584;-3.5607,-1.7246,-.3281;-.5613,-1.5431,1.1959;-1.5166,-1.5711,.9828;-2.7498,-.4062,-.3164;-.4267,-.6309,1.5003;.5279,-1.3704,-1.1677;.1583,-1.5021,-.2444;2.7048,.2231,-1.2123;2.642,.687,-2.0489;1.952,-.4097,-1.202;-.2773,1.3026,1.2914;.6761,1.5467,1.1722;-.6519,1.9371,1.9041;2.2763,1.8227,.8763;2.8603,1.5124,1.5704;2.4964,1.2751,.084; -533.96647341 386.05408041 -920.02055382 -1505.29295648 585.27240266 -1064.74119434 530.77472093 2.00601338 35.000029435518 35.000029435518 70.000058871036 -35.079209401923 -3.125177212907 -38.204386614830 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 -530.4211 -530.3021 -530.2271 -530.1771 -529.8084 -529.8016 -529.7764 -30.6587 -30.4078 -30.2700 -29.9623 -29.8288 -29.7115 -29.4391 -16.4639 -16.3445 -16.2148 -16.1022 -15.8632 -15.6424 -15.4436 -13.3670 -13.2992 -12.2639 -12.1554 -11.9177 -11.7084 -11.1391 -10.3083 -10.2040 -10.1013 -9.9691 -9.8442 -9.5821 -9.4786 2.6478 3.7503 3.8204 4.3185 4.6613 5.7604 6.2435 7.6824 7.7482 8.4104 8.9267 9.1304 9.8068 10.0074 21.9862 22.3698 22.8391 23.7439 23.8663 24.1488 24.7565 25.1545 25.5092 25.5545 25.6891 26.2403 26.6986 26.9874 27.4876 27.8542 28.0849 28.5286 29.3463 29.4814 29.9615 30.9771 31.5399 31.9152 32.1083 32.5904 33.0224 33.5380 33.6731 34.3103 34.5977 35.6743 36.9348 37.0302 38.3779 46.6607 47.4994 47.9939 48.0844 48.2896 48.4081 48.5399 48.6040 48.6463 48.6555 48.7483 48.8472 48.9204 49.0681 49.1253 49.3863 49.4281 49.5040 49.6721 50.4032 50.9739 52.4336 52.7964 53.3706 53.6726 54.2275 54.5416 55.0559 66.8289 68.1194 68.6588 69.0766 69.1596 69.7694 70.1332 73.6886 74.1620 74.2966 74.6931 75.4126 76.4216 76.7066 687.3165 688.1210 691.6186 692.8947 694.6412 695.4042 696.5397 -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 -0.874323 0.441588 0.427309 0.426308 -0.868243 0.413320 -0.892493 0.448475 0.444311 0.443212 -0.893494 0.462134 -0.871971 0.421358 0.460686 -0.887440 0.464581 0.426673 -0.875014 0.421075 0.461950 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 0.5584 0.5727 0.5737 8.8682 0.5867 8.8925 0.5515 0.5557 0.5568 8.8935 0.5379 8.8720 0.5786 0.5393 8.8874 0.5354 0.5733 8.8750 0.5789 0.5381 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 0.4416 0.4273 0.4263 -0.8682 0.4133 -0.8925 0.4485 0.4443 0.4432 -0.8935 0.4621 -0.8720 0.4214 0.4607 -0.8874 0.4646 0.4267 -0.8750 0.4211 0.4619 1.6647 0.8211 0.8260 0.7998 1.6501 0.8098 1.6677 0.8234 0.8275 0.8175 1.6556 0.8155 1.6611 0.8025 0.8114 1.6630 0.8102 0.7995 1.6589 0.8029 0.8113 1.6647 0.8211 0.8260 0.7998 1.6501 0.8098 1.6677 0.8234 0.8275 0.8175 1.6556 0.8155 1.6611 0.8025 0.8114 1.6630 0.8102 0.7995 1.6589 0.8029 0.8113 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7182 0.7529 0.1534 0.1038 0.7970 0.8094 0.1390 0.6730 0.6850 0.7206 0.2132 0.5981 0.1498 0.8028 0.6600 0.1672 0.6288 0.7971 0.1790 0.8031 0.6447 0 1 0 2 0 8 1 15 3 10 4 5 4 7 4 8 6 7 6 9 6 11 10 11 10 14 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007214353 -533.915917993195 0.39039 0.08945 0.47984 -0.32947 0.08482 -0.24465 -0.43210 0.07547 -0.35663 0.64597 1.64193 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:-1.648,.7074,-1.1711;-1.2207,1.1052,-.3945;-.9847,.0894,-1.5027;.6085,-2.2439,-1.5543;-3.1158,-1.1121,.2584;-3.5607,-1.7246,-.3281;-.5613,-1.5431,1.1959;-1.5166,-1.5711,.9828;-2.7498,-.4062,-.3164;-.4267,-.6309,1.5003;.5279,-1.3704,-1.1677;.1583,-1.5021,-.2444;2.7048,.2231,-1.2123;2.642,.687,-2.0489;1.952,-.4097,-1.202;-.2773,1.3026,1.2914;.6761,1.5467,1.1722;-.6519,1.9371,1.9041;2.2763,1.8227,.8763;2.8603,1.5124,1.5704;2.4964,1.2751,.084; 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 386.0540804105 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 3.095e-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 0.010 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:-1.648,.7074,-1.1711;-1.2207,1.1052,-.3945;-.9847,.0894,-1.5027;.6085,-2.2439,-1.5543;-3.1158,-1.1121,.2584;-3.5607,-1.7246,-.3281;-.5613,-1.5431,1.1959;-1.5166,-1.5711,.9828;-2.7498,-.4062,-.3164;-.4267,-.6309,1.5003;.5279,-1.3704,-1.1677;.1583,-1.5021,-.2444;2.7048,.2231,-1.2123;2.642,.687,-2.0489;1.952,-.4097,-1.202;-.2773,1.3026,1.2914;.6761,1.5467,1.1722;-.6519,1.9371,1.9041;2.2763,1.8227,.8763;2.8603,1.5124,1.5704;2.4964,1.2751,.084; 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