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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.5522,-5.4768,.9973;-2.0973,-5.9952,.4007;-1.3763,-6.0321,1.7599;-.0399,-2.2748,.6737;.9847,-3.9626,.0066;-1.9562,2.9553,-.6536;1.0538,2.8671,1.0677;1.0872,3.2616,1.9425;-.1285,-1.3346,1.0928;-1.0397,-.9211,.9091;.1187,2.8332,.8038;.6071,-.6964,.7278;.0977,-3.5966,.0465;-.4943,-4.3033,.3921;2.0054,3.6778,-1.5355;2.9398,3.7863,-1.7228;-1.3647,2.2686,-.3337;-.798,2.0106,-1.097;-2.3156,-.1465,.5733;-2.9816,-.071,1.2612;-2.1114,.7587,.2617;.5558,1.5631,-2.0925;1.151,2.3557,-2.0551;.458,1.3167,-3.0161;1.5781,.2328,.1795;1.594,1.0726,.6725;1.3502,.4894,-.7319;1.9107,3.6699,-.5719; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 573.3985795055 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.357e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.029 sec Total time needed 0.036 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.5522,-5.4768,.9973;-2.0973,-5.9952,.4007;-1.3763,-6.0321,1.7599;-.0399,-2.2748,.6737;.9847,-3.9626,.0066;-1.9562,2.9553,-.6536;1.0538,2.8671,1.0677;1.0872,3.2616,1.9425;-.1285,-1.3346,1.0928;-1.0397,-.9211,.9091;.1187,2.8332,.8038;.6071,-.6964,.7278;.0977,-3.5966,.0465;-.4943,-4.3033,.3921;2.0054,3.6778,-1.5355;2.9398,3.7863,-1.7228;-1.3647,2.2686,-.3337;-.798,2.0106,-1.097;-2.3156,-.1465,.5733;-2.9816,-.071,1.2612;-2.1114,.7587,.2617;.5558,1.5631,-2.0925;1.151,2.3557,-2.0551;.458,1.3167,-3.0161;1.5781,.2328,.1795;1.594,1.0726,.6725;1.3502,.4894,-.7319;1.9107,3.6699,-.5719; -686.92791198 573.39857951 -1260.32649149 -2077.12611258 816.79962110 -1369.66695008 682.73903810 2.00613540 45.000104826150 45.000104826150 90.000209652300 -45.142199436991 -4.022257070940 -49.164456507931 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 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-19.4612 -19.3900 -17.0687 -16.8626 -16.3415 -16.0000 -15.8779 -15.5862 -15.3460 -14.9697 -14.7298 -14.0366 -13.9240 -13.8376 -13.7746 -13.6932 -13.6074 -13.4775 -13.3999 -0.8623 -0.0258 0.4249 0.7740 0.9849 1.2075 1.3982 2.3068 2.5112 3.5811 3.7886 4.1142 4.2077 4.8573 5.2068 5.6494 5.9073 6.9930 7.4707 17.4160 17.8663 18.3964 19.0131 19.7961 19.8924 20.3091 20.3399 20.7363 21.0043 21.4180 21.5597 22.1282 22.4293 22.5771 22.8349 23.0481 23.2000 23.5045 23.6381 23.8296 24.0541 24.5573 24.9385 25.5624 25.6982 26.2492 26.8556 27.5023 27.9091 28.3608 28.4379 28.5368 28.9999 29.0172 29.3080 29.5188 29.8265 30.3505 30.6716 31.4890 32.3012 32.8826 33.6742 35.0180 35.3179 42.5496 43.2921 43.6169 43.8016 44.4583 44.6398 44.7366 44.7809 44.8326 44.8924 44.9387 44.9664 45.0226 45.0574 45.0675 45.1229 45.1656 45.2149 45.3244 45.3357 45.4955 45.5855 45.9936 46.6361 46.7686 47.3369 47.6080 48.6258 48.7683 49.2512 50.1792 50.2755 50.3518 50.7719 50.9924 62.0739 62.7341 63.5009 63.9706 64.8903 65.7260 65.8325 66.4300 68.4242 69.1561 69.4396 69.9691 70.2560 70.5281 71.2492 71.7134 72.2774 75.6546 76.6602 682.6870 683.7375 686.3312 687.2089 688.7940 690.7022 690.9411 691.9295 694.9024 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.830199 0.453734 0.452330 0.508894 0.448290 0.450587 -0.865258 0.451329 -0.902389 0.498145 0.454860 0.500420 -0.875953 0.483546 -0.850634 0.447232 -0.878091 0.469881 -0.866564 0.449011 0.468260 -0.887773 0.475014 0.452551 -0.884373 0.462095 0.460818 0.454235 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8302 0.5463 0.5477 0.4911 0.5517 0.5494 8.8653 0.5487 8.9024 0.5019 0.5451 0.4996 8.8760 0.5165 8.8506 0.5528 8.8781 0.5301 8.8666 0.5510 0.5317 8.8878 0.5250 0.5474 8.8844 0.5379 0.5392 0.5458 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8302 0.4537 0.4523 0.5089 0.4483 0.4506 -0.8653 0.4513 -0.9024 0.4981 0.4549 0.5004 -0.8760 0.4835 -0.8506 0.4472 -0.8781 0.4699 -0.8666 0.4490 0.4683 -0.8878 0.4750 0.4526 -0.8844 0.4621 0.4608 0.4542 1.7087 0.7765 0.7779 0.7663 0.7821 0.7806 1.6954 0.7807 1.6738 0.7800 0.8063 0.7738 1.6831 0.7886 1.6926 0.7834 1.6951 0.7993 1.6897 0.7818 0.8000 1.6917 0.7959 0.7802 1.6880 0.8035 0.8048 0.8028 1.7087 0.7765 0.7779 0.7663 0.7821 0.7806 1.6954 0.7807 1.6738 0.7800 0.8063 0.7738 1.6831 0.7886 1.6926 0.7834 1.6951 0.7993 1.6897 0.7818 0.8000 1.6917 0.7959 0.7802 1.6880 0.8035 0.8048 0.8028 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7760 0.7771 0.1449 0.5309 0.2322 0.7798 0.7791 0.7783 0.7008 0.1062 0.5607 0.5231 0.2155 0.1034 0.2480 0.6411 0.7825 0.1694 0.7181 0.6473 0.1312 0.1491 0.7798 0.6663 0.6234 0.7764 0.1079 0.6969 0.6954 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009446920 -686.863714441382 -0.45074 -0.09752 -0.54826 0.11396 -0.85518 -0.74122 -0.02276 0.32033 0.29757 0.96879 2.46246 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.5544,-5.4774,.9962;-2.0964,-5.9974,.399;-1.3781,-6.0328,1.7585;-.0434,-2.2763,.6758;.9841,-3.9643,.011;-1.9564,2.9539,-.653;1.0539,2.871,1.0671;1.0884,3.2619,1.9434;-.128,-1.3355,1.094;-1.039,-.9201,.9112;.1181,2.8318,.8064;.6078,-.6987,.7255;.0975,-3.5981,.049;-.4953,-4.305,.3916;2.0041,3.6782,-1.5356;2.9382,3.7912,-1.7234;-1.3636,2.2678,-.3344;-.7967,2.0112,-1.0979;-2.3138,-.1462,.5736;-2.9793,-.0705,1.2612;-2.1083,.7587,.2618;.5554,1.5643,-2.0954;1.1528,2.3554,-2.0561;.4586,1.3165,-3.0182;1.5772,.2342,.1786;1.595,1.0731,.6726;1.3484,.4925,-.7319;1.9098,3.6691,-.5719; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 573.3608762950 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.361e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.046 sec Total time needed 0.054 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.5544,-5.4774,.9962;-2.0964,-5.9974,.399;-1.3781,-6.0328,1.7585;-.0434,-2.2763,.6758;.9841,-3.9643,.011;-1.9564,2.9539,-.653;1.0539,2.871,1.0671;1.0884,3.2619,1.9434;-.128,-1.3355,1.094;-1.039,-.9201,.9112;.1181,2.8318,.8064;.6078,-.6987,.7255;.0975,-3.5981,.049;-.4953,-4.305,.3916;2.0041,3.6782,-1.5356;2.9382,3.7912,-1.7234;-1.3636,2.2678,-.3344;-.7967,2.0112,-1.0979;-2.3138,-.1462,.5736;-2.9793,-.0705,1.2612;-2.1083,.7587,.2618;.5554,1.5643,-2.0954;1.1528,2.3554,-2.0561;.4586,1.3165,-3.0182;1.5772,.2342,.1786;1.595,1.0731,.6726;1.3484,.4925,-.7319;1.9098,3.6691,-.5719; -686.92791142 573.36087629 -1260.28878772 -2077.04839252 816.75960480 -1369.66996234 682.74205091 2.00613095 45.000104758346 45.000104758346 90.000209516692 -45.142637195780 -4.022294771308 -49.164931967087 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 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 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 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65.7405 65.8488 66.4471 68.4227 69.1696 69.4482 69.9669 70.2450 70.5368 71.2570 71.7274 72.2888 75.6446 76.6224 682.6875 683.7392 686.3324 687.2190 688.7953 690.7084 690.9383 691.9311 694.8980 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.830108 0.453705 0.452279 0.508948 0.448311 0.450706 -0.865257 0.451336 -0.902291 0.498022 0.454894 0.500448 -0.876108 0.483516 -0.850804 0.447197 -0.878301 0.470060 -0.866647 0.449071 0.468357 -0.887986 0.475126 0.452695 -0.884266 0.461864 0.460794 0.454438 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8301 0.5463 0.5477 0.4911 0.5517 0.5493 8.8653 0.5487 8.9023 0.5020 0.5451 0.4996 8.8761 0.5165 8.8508 0.5528 8.8783 0.5299 8.8666 0.5509 0.5316 8.8880 0.5249 0.5473 8.8843 0.5381 0.5392 0.5456 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8301 0.4537 0.4523 0.5089 0.4483 0.4507 -0.8653 0.4513 -0.9023 0.4980 0.4549 0.5004 -0.8761 0.4835 -0.8508 0.4472 -0.8783 0.4701 -0.8666 0.4491 0.4684 -0.8880 0.4751 0.4527 -0.8843 0.4619 0.4608 0.4544 1.7089 0.7765 0.7779 0.7662 0.7821 0.7805 1.6954 0.7807 1.6741 0.7801 0.8062 0.7736 1.6828 0.7887 1.6925 0.7835 1.6949 0.7992 1.6897 0.7817 0.8000 1.6915 0.7958 0.7801 1.6879 0.8037 0.8049 0.8027 1.7089 0.7765 0.7779 0.7662 0.7821 0.7805 1.6954 0.7807 1.6741 0.7801 0.8062 0.7736 1.6828 0.7887 1.6925 0.7835 1.6949 0.7992 1.6897 0.7817 0.8000 1.6915 0.7958 0.7801 1.6879 0.8037 0.8049 0.8027 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7760 0.7772 0.1449 0.5312 0.2320 0.7798 0.7790 0.7783 0.7009 0.1059 0.5604 0.5235 0.2159 0.1032 0.2475 0.6411 0.7825 0.1696 0.7178 0.6471 0.1316 0.1491 0.7798 0.6659 0.6230 0.7762 0.1081 0.6974 0.6953 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009446602 -686.863723157310 -0.44690 -0.09886 -0.54576 0.10523 -0.85311 -0.74789 -0.01698 0.31965 0.30267 0.97406 2.47588 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.5619,-5.4803,.9925;-2.0948,-6.0052,.3923;-1.3846,-6.0358,1.7543;-.0427,-2.2798,.6842;.9813,-3.9707,.0223;-1.9558,2.9489,-.6507;1.0546,2.8768,1.0677;1.0914,3.2655,1.9446;-.1276,-1.3374,1.0981;-1.0386,-.9221,.9088;.119,2.8376,.8076;.6082,-.7,.7282;.0961,-3.6022,.0561;-.4995,-4.3083,.3937;2.0005,3.6794,-1.535;2.9336,3.8049,-1.7228;-1.3599,2.2638,-.3361;-.7928,2.0114,-1.1008;-2.3087,-.1455,.5748;-2.9719,-.068,1.2635;-2.1003,.7582,.2606;.5573,1.5673,-2.1012;1.1513,2.3612,-2.0612;.4603,1.315,-3.0221;1.5745,.2352,.1748;1.6,1.0727,.6695;1.3425,.4963,-.734;1.9053,3.6696,-.5711; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 573.3020398686 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.369e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.029 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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65.7656 65.8777 66.4751 68.4163 69.1893 69.4673 69.9661 70.2407 70.5591 71.2836 71.7532 72.3186 75.6424 76.5569 682.6898 683.7463 686.3347 687.2383 688.7863 690.7337 690.9363 691.9344 694.8919 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.829787 0.453623 0.452074 0.508838 0.448125 0.450726 -0.865196 0.451317 -0.902352 0.498206 0.454825 0.500490 -0.876039 0.483350 -0.851664 0.447457 -0.878483 0.470220 -0.867057 0.449226 0.468739 -0.888313 0.475739 0.452876 -0.884172 0.461647 0.460963 0.454625 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8298 0.5464 0.5479 0.4912 0.5519 0.5493 8.8652 0.5487 8.9024 0.5018 0.5452 0.4995 8.8760 0.5167 8.8517 0.5525 8.8785 0.5298 8.8671 0.5508 0.5313 8.8883 0.5243 0.5471 8.8842 0.5384 0.5390 0.5454 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8298 0.4536 0.4521 0.5088 0.4481 0.4507 -0.8652 0.4513 -0.9024 0.4982 0.4548 0.5005 -0.8760 0.4833 -0.8517 0.4475 -0.8785 0.4702 -0.8671 0.4492 0.4687 -0.8883 0.4757 0.4529 -0.8842 0.4616 0.4610 0.4546 1.7093 0.7766 0.7781 0.7665 0.7823 0.7805 1.6951 0.7807 1.6745 0.7795 0.8062 0.7735 1.6829 0.7889 1.6913 0.7833 1.6948 0.7992 1.6893 0.7816 0.7998 1.6913 0.7951 0.7800 1.6879 0.8037 0.8049 0.8027 1.7093 0.7766 0.7781 0.7665 0.7823 0.7805 1.6951 0.7807 1.6745 0.7795 0.8062 0.7735 1.6829 0.7889 1.6913 0.7833 1.6948 0.7992 1.6893 0.7816 0.7998 1.6913 0.7951 0.7800 1.6879 0.8037 0.8049 0.8027 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.7761 0.7774 0.1450 0.5316 0.2317 0.7800 0.7789 0.7783 0.7014 0.1045 0.5593 0.5242 0.2165 0.1026 0.2466 0.6413 0.7823 0.1694 0.7169 0.6466 0.1324 0.1495 0.7796 0.6647 0.6223 0.7759 0.1085 0.6987 0.6948 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009445721 -686.863735879802 -0.43827 -0.10087 -0.53914 0.10841 -0.85126 -0.74285 -0.01288 0.31859 0.30571 0.96745 2.45906 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.5654,-5.483,.9904;-2.0948,-6.0095,.3881;-1.3893,-6.0381,1.7529;-.0431,-2.2802,.6856;.9808,-3.9736,.0284;-1.9565,2.9467,-.651;1.0563,2.8794,1.0676;1.0932,3.2692,1.944;-.126,-1.3378,1.0995;-1.0374,-.9212,.9129;.1206,2.8386,.808;.6086,-.7009,.7278;.0956,-3.6042,.0593;-.5017,-4.3097,.3958;1.9977,3.6819,-1.5345;2.9299,3.8114,-1.7231;-1.3588,2.2631,-.3364;-.7924,2.0105,-1.1017;-2.3054,-.1456,.5748;-2.9687,-.0673,1.2636;-2.0964,.7578,.2596;.5574,1.5694,-2.1021;1.1542,2.3614,-2.062;.461,1.3154,-3.0227;1.5734,.2349,.1725;1.5998,1.0718,.668;1.3411,.4969,-.7361;1.9032,3.671,-.5706; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 573.2712154885 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.370e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.099 sec Total time needed 0.171 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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0.5245 0.2170 0.1024 0.2463 0.6413 0.7823 0.1696 0.7166 0.6464 0.1329 0.1495 0.7796 0.6642 0.6221 0.7759 0.1088 0.6992 0.6946 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009445731 -686.863748132536 -0.43788 -0.10192 -0.53980 0.10522 -0.84943 -0.74421 -0.01140 0.31835 0.30694 0.96925 2.46365 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 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1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 573.1577013361 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.369e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.135 sec Total time needed 0.144 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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0.2180 0.1016 0.2455 0.6414 0.7824 0.1699 0.7156 0.6459 0.1339 0.1500 0.7796 0.6630 0.6217 0.7758 0.1091 0.7004 0.6940 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009445332 -686.863765565598 -0.44752 -0.10292 -0.55044 0.10723 -0.84821 -0.74097 -0.01213 0.31871 0.30659 0.97263 2.47224 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.5817,-5.5009,.9776;-2.0986,-6.0292,.3646;-1.4208,-6.0536,1.7455;-.038,-2.2837,.6966;.979,-3.9918,.0629;-1.959,2.9362,-.6569;1.0639,2.8891,1.063;1.1035,3.2896,1.9348;-.1195,-1.3392,1.1042;-1.0314,-.9212,.9173;.1274,2.8463,.8078;.6117,-.7067,.7251;.0954,-3.6158,.0805;-.5125,-4.318,.4072;1.9815,3.7007,-1.5337;2.9102,3.8432,-1.7264;-1.3559,2.2588,-.3393;-.7873,2.0081,-1.1042;-2.2916,-.1447,.5793;-2.9539,-.0615,1.2696;-2.0812,.7578,.2598;.562,1.5749,-2.1026;1.157,2.3683,-2.0617;.4667,1.3228,-3.0247;1.5727,.2327,.1633;1.6045,1.0668,.6626;1.3407,.4991,-.7446;1.8918,3.6802,-.5693; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 572.9988435337 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.374e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.057 sec Total time needed 0.098 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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-19.4584 -19.3836 -17.0737 -16.8600 -16.3388 -15.9810 -15.8760 -15.5822 -15.3362 -14.9554 -14.7245 -14.0358 -13.9195 -13.8349 -13.7727 -13.6843 -13.6085 -13.4701 -13.3865 -0.8585 -0.0205 0.4306 0.7741 0.9930 1.2183 1.4087 2.2888 2.5149 3.5806 3.7955 4.1540 4.2158 4.8470 5.2277 5.6747 5.9265 6.9928 7.4752 17.3806 17.8620 18.4254 19.0207 19.8026 19.9112 20.3042 20.3245 20.7332 21.0004 21.3838 21.5477 22.1396 22.4426 22.5680 22.8313 23.0517 23.2100 23.5004 23.6324 23.8040 24.0529 24.5856 24.8868 25.5637 25.7702 26.2247 26.8558 27.5105 27.9577 28.3641 28.4360 28.5568 28.9900 29.0394 29.2791 29.4985 29.8170 30.3342 30.6844 31.4752 32.3681 32.9444 33.6611 35.0046 35.3197 42.5459 43.2945 43.6108 43.8094 44.4594 44.6427 44.7402 44.7866 44.8354 44.8955 44.9354 44.9667 45.0392 45.0469 45.0810 45.1357 45.1777 45.2267 45.3296 45.3523 45.5128 45.5954 45.9964 46.6448 46.7811 47.3317 47.6213 48.5968 48.7996 49.2729 50.1813 50.2806 50.3693 50.7583 51.0030 62.0742 62.7602 63.5700 63.9129 64.9685 65.7116 65.8890 66.4250 68.4034 69.1612 69.5058 69.9898 70.2103 70.5666 71.3388 71.7591 72.2882 75.6869 76.5847 682.6905 683.7408 686.3256 687.2863 688.7647 690.7862 690.9172 691.9383 694.9033 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.829962 0.453614 0.452012 0.508878 0.447922 0.450723 -0.864452 0.451380 -0.902144 0.498564 0.454680 0.500612 -0.876294 0.483392 -0.852347 0.447152 -0.878764 0.470546 -0.867686 0.449309 0.469266 -0.888184 0.475769 0.453029 -0.884254 0.461076 0.461441 0.454725 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8300 0.5464 0.5480 0.4911 0.5521 0.5493 8.8645 0.5486 8.9021 0.5014 0.5453 0.4994 8.8763 0.5166 8.8523 0.5528 8.8788 0.5295 8.8677 0.5507 0.5307 8.8882 0.5242 0.5470 8.8843 0.5389 0.5386 0.5453 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 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0.5569 0.5264 0.2183 0.1009 0.2446 0.6417 0.7826 0.1705 0.7149 0.6457 0.1347 0.1500 0.7795 0.6621 0.6215 0.7758 0.1094 0.7015 0.6936 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009442135 -686.863777798666 -0.44315 -0.10570 -0.54885 0.11213 -0.84901 -0.73688 -0.01456 0.32053 0.30597 0.96842 2.46153 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.5903,-5.5109,.9686;-2.1009,-6.0375,.3499;-1.4425,-6.0626,1.7398;-.0386,-2.287,.7023;.9792,-4.002,.0845;-1.9591,2.9308,-.6611;1.0675,2.8937,1.0593;1.1097,3.299,1.9287;-.1166,-1.341,1.1066;-1.0285,-.9207,.9216;.1303,2.851,.8073;.6149,-.7102,.7254;.0971,-3.6236,.0938;-.515,-4.3241,.4145;1.9723,3.7116,-1.5349;2.8999,3.8626,-1.7292;-1.3542,2.256,-.3411;-.7844,2.0052,-1.105;-2.2865,-.1441,.5833;-2.9472,-.0571,1.2742;-2.0757,.7573,.2601;.5663,1.5766,-2.1036;1.1525,2.3768,-2.0626;.471,1.328,-3.0262;1.5762,.2308,.1592;1.6127,1.0634,.6601;1.3419,.5,-.7472;1.8845,3.6867,-.5701; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 572.7172709573 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.383e-02 Time for diagonalization 0.006 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 0.022 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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0.2188 0.1001 0.2439 0.6421 0.7825 0.1706 0.7141 0.6456 0.1353 0.1503 0.7795 0.6614 0.6213 0.7758 0.1094 0.7031 0.6933 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009435004 -686.863791002684 -0.45615 -0.10494 -0.56109 0.12883 -0.85294 -0.72411 -0.01210 0.32187 0.30977 0.96701 2.45795 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.599,-5.5186,.9603;-2.1023,-6.0434,.3343;-1.4649,-6.0707,1.7336;-.0352,-2.2909,.7104;.9802,-4.0118,.1059;-1.9596,2.9275,-.6638;1.0716,2.9006,1.0549;1.1138,3.3066,1.9238;-.1142,-1.342,1.1076;-1.0262,-.9225,.92;.1335,2.8499,.8071;.618,-.7131,.7248;.0996,-3.6301,.1072;-.5178,-4.3295,.4192;1.9626,3.7231,-1.5384;2.8891,3.8793,-1.7336;-1.3546,2.253,-.3436;-.781,2.0067,-1.1061;-2.2846,-.1435,.5884;-2.942,-.0547,1.2818;-2.0729,.7573,.2645;.5703,1.5782,-2.1043;1.1517,2.382,-2.0629;.4759,1.3315,-3.0275;1.5813,.2289,.1577;1.6198,1.0609,.6584;1.3467,.4991,-.7482;1.8767,3.6947,-.5734; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 572.3371784929 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.390e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.042 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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65.7159 65.9167 66.4576 68.4092 69.1860 69.5172 69.9933 70.1887 70.5794 71.3681 71.7660 72.2847 75.6338 76.4551 682.6868 683.7410 686.3077 687.3087 688.7477 690.7920 690.8921 691.9410 694.8625 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.830356 0.453514 0.452027 0.509379 0.448100 0.450714 -0.863836 0.451304 -0.902180 0.498953 0.454168 0.500678 -0.876648 0.483587 -0.853019 0.447063 -0.878984 0.470311 -0.867979 0.449311 0.469637 -0.888147 0.475567 0.452979 -0.883354 0.460437 0.461966 0.454810 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8304 0.5465 0.5480 0.4906 0.5519 0.5493 8.8638 0.5487 8.9022 0.5010 0.5458 0.4993 8.8766 0.5164 8.8530 0.5529 8.8790 0.5297 8.8680 0.5507 0.5304 8.8881 0.5244 0.5470 8.8834 0.5396 0.5380 0.5452 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 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0.5278 0.2190 0.2433 0.6423 0.7826 0.1711 0.7134 0.6456 0.1354 0.1504 0.7795 0.6612 0.6212 0.7759 0.1092 0.7046 0.6934 0 1 0 2 0 13 3 8 3 12 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 14 15 14 22 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009424480 -686.863796074622 -0.45896 -0.10444 -0.56341 0.12760 -0.85786 -0.73026 -0.00819 0.32402 0.31583 0.97492 2.47804 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6052,-5.5224,.9534;-2.1036,-6.0455,.3219;-1.4817,-6.0753,1.7279;-.0348,-2.293,.7138;.9827,-4.0172,.1222;-1.9583,2.9261,-.6643;1.0734,2.9026,1.0526;1.1161,3.3104,1.9206;-.1119,-1.3424,1.1076;-1.024,-.9226,.9232;.1356,2.8529,.8047;.6203,-.7156,.7225;.1025,-3.634,.1164;-.5182,-4.3324,.4235;1.956,3.7313,-1.542;2.8819,3.8886,-1.7372;-1.3537,2.2513,-.3438;-.7812,2.0036,-1.1065;-2.2842,-.1442,.5927;-2.9392,-.0533,1.2883;-2.074,.7554,.2647;.5731,1.5796,-2.1043;1.1511,2.3859,-2.0637;.4788,1.3324,-3.0274;1.5856,.2269,.1577;1.6261,1.0586,.6584;1.3524,.4981,-.7482;1.8709,3.7025,-.5769; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 572.0906952236 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.391e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.082 sec Total time needed 0.089 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 572.0906952236 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.391e-02 Time for diagonalization 0.006 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 0.018 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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