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:-1.3025,-1.0664,-.295;-1.9641,-1.6592,-.7131;-.8389,-.5958,-1.0161;1.0972,1.2907,1.5459;.1268,.329,-3.0336;-.0703,-1.8239,.7521;2.7028,-.0061,-1.3061;2.7087,.0227,-.3346;.3436,1.9619,1.5027;-.5506,1.4544,1.6589;3.2734,-.7315,-1.5698;.3063,2.3811,.5563;.2493,.4137,-2.0842;1.195,.1741,-1.8857;2.1304,.0942,1.4566;2.8063,.0749,2.1407;.663,-2.0176,1.3723;.2654,-2.3769,2.1684;-1.7332,.602,1.726;-1.7461,-.0131,.9528;-2.5876,1.035,1.7896;-3.0914,-2.6683,-1.5275;-4.0312,-2.4875,-1.5975;-2.9957,-3.6213,-1.5883;.1153,2.8079,-.8342;.6862,3.4911,-1.1939;.141,2.0327,-1.4378;1.608,-.7641,1.5121; 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 613.1181982443 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 2.520e-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 0.013 sec Total time needed 0.021 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:-1.3025,-1.0664,-.295;-1.9641,-1.6592,-.7131;-.8389,-.5958,-1.0161;1.0972,1.2907,1.5459;.1268,.329,-3.0336;-.0703,-1.8239,.7521;2.7028,-.0061,-1.3061;2.7087,.0227,-.3346;.3436,1.9619,1.5027;-.5506,1.4544,1.6589;3.2734,-.7315,-1.5698;.3063,2.3811,.5563;.2493,.4137,-2.0842;1.195,.1741,-1.8857;2.1304,.0942,1.4566;2.8063,.0749,2.1407;.663,-2.0176,1.3723;.2654,-2.3769,2.1684;-1.7332,.602,1.726;-1.7461,-.0131,.9528;-2.5876,1.035,1.7896;-3.0914,-2.6683,-1.5275;-4.0312,-2.4875,-1.5975;-2.9957,-3.6213,-1.5883;.1153,2.8079,-.8342;.6862,3.4911,-1.1939;.141,2.0327,-1.4378;1.608,-.7641,1.5121; -686.93462466 613.11819824 -1300.05282291 -2155.77414779 855.72132488 -1369.66300784 682.72838318 2.00616093 44.999977170879 44.999977170879 89.999954341759 -45.145328349003 -4.027909185825 -49.173237534827 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 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-19.8863 -19.7231 -19.6754 -17.4377 -17.1211 -16.8009 -16.1935 -15.9697 -15.6612 -15.6435 -15.3689 -14.9590 -14.3188 -14.1259 -14.0181 -13.9843 -13.9155 -13.7561 -13.6279 -13.6177 -0.9843 -0.0940 0.1797 0.4533 0.8421 1.0496 1.3091 2.2770 2.5463 3.0685 3.9700 4.2418 4.8927 5.3252 5.7162 5.9031 6.1862 6.5182 6.7751 17.1729 17.5106 18.0376 19.0642 19.4954 19.7133 19.7513 20.0233 20.1558 20.5020 20.8057 21.2794 21.7741 21.9743 22.3243 22.7090 22.9204 23.1301 23.2865 23.5188 23.9315 24.3422 24.3996 24.6847 24.8512 26.1823 26.5878 27.2226 27.4925 27.6040 28.2581 28.3097 28.4847 28.5885 28.7782 28.9804 29.8416 30.4677 30.7526 30.7922 31.6078 32.2936 32.4784 33.9098 34.8822 36.0360 42.9899 43.1566 43.4928 43.7369 44.0460 44.2982 44.3912 44.4779 44.5365 44.5706 44.6846 44.7077 44.8385 44.8613 44.8668 44.9868 45.0330 45.0852 45.1150 45.1892 45.2990 45.4674 45.6153 46.2055 46.4347 47.1528 47.3056 48.3942 48.9127 49.1758 49.8909 50.1389 50.2028 50.6793 50.9042 61.8710 64.1996 64.9110 65.0098 65.6984 66.0883 66.3314 67.6512 68.6535 68.9348 69.2127 69.7440 69.9785 70.7147 72.0836 72.5868 72.9492 74.4067 75.8527 683.5345 684.7580 685.2965 687.3020 689.7193 691.4877 691.7625 692.6218 694.1016 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 -0.929630 0.481067 0.466393 0.496210 0.451997 0.466039 -0.864546 0.460698 -0.881319 0.501970 0.447330 0.500722 -0.886596 0.478128 -0.893656 0.459605 -0.869485 0.445521 -0.875838 0.474987 0.455264 -0.832431 0.452071 0.452502 -0.869186 0.457247 0.471787 0.483149 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 8.9296 0.5189 0.5336 0.5038 0.5480 0.5340 8.8645 0.5393 8.8813 0.4980 0.5527 0.4993 8.8866 0.5219 8.8937 0.5404 8.8695 0.5545 8.8758 0.5250 0.5447 8.8324 0.5479 0.5475 8.8692 0.5428 0.5282 0.5169 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 -0.9296 0.4811 0.4664 0.4962 0.4520 0.4660 -0.8645 0.4607 -0.8813 0.5020 0.4473 0.5007 -0.8866 0.4781 -0.8937 0.4596 -0.8695 0.4455 -0.8758 0.4750 0.4553 -0.8324 0.4521 0.4525 -0.8692 0.4572 0.4718 0.4831 1.6638 0.7945 0.8016 0.7817 0.7794 0.8033 1.6805 0.8026 1.7051 0.7720 0.7836 0.7746 1.6965 0.7941 1.6980 0.7733 1.6806 0.7847 1.6846 0.7958 0.7775 1.7062 0.7781 0.7777 1.6934 0.7757 0.7992 0.7897 1.6638 0.7945 0.8016 0.7817 0.7794 0.8033 1.6805 0.8026 1.7051 0.7720 0.7836 0.7746 1.6965 0.7941 1.6980 0.7733 1.6806 0.7847 1.6846 0.7958 0.7775 1.7062 0.7781 0.7777 1.6934 0.7757 0.7992 0.7897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6500 0.6728 0.1348 0.1547 0.1415 0.1256 0.5815 0.1966 0.7771 0.6661 0.6935 0.7824 0.1785 0.1076 0.5292 0.5330 0.2415 0.2388 0.6115 0.1459 0.7696 0.5838 0.7835 0.1999 0.6351 0.7740 0.7774 0.7771 0.7726 0.6499 0 1 0 2 0 5 0 19 1 21 2 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010291285 -686.867826070973 -0.60683 -0.01692 -0.62374 -1.69055 0.69242 -0.99813 -1.08826 0.44446 -0.64380 1.34157 3.40999 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:-1.3038,-1.066,-.2947;-1.9693,-1.6545,-.7129;-.8378,-.5976,-1.0156;1.0993,1.2927,1.5405;.1273,.3288,-3.0332;-.0714,-1.8239,.7526;2.7043,-.0049,-1.3069;2.7083,.0196,-.3351;.3441,1.9624,1.5022;-.5482,1.4527,1.6622;3.2715,-.7316,-1.5718;.3013,2.3851,.5576;.2503,.4139,-2.0839;1.1966,.1753,-1.8858;2.1298,.0935,1.4579;2.8048,.0739,2.1429;.6625,-2.0185,1.372;.2652,-2.3774,2.1685;-1.7334,.6036,1.7266;-1.748,-.0151,.9563;-2.5878,1.0373,1.79;-3.0902,-2.6699,-1.5274;-4.0301,-2.4906,-1.5984;-2.9923,-3.6224,-1.5889;.1163,2.8084,-.8347;.6876,3.4914,-1.1942;.1413,2.0334,-1.4387;1.609,-.7663,1.5099; 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 613.0294620154 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 2.518e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.024 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:-1.3038,-1.066,-.2947;-1.9693,-1.6545,-.7129;-.8378,-.5976,-1.0156;1.0993,1.2927,1.5405;.1273,.3288,-3.0332;-.0714,-1.8239,.7526;2.7043,-.0049,-1.3069;2.7083,.0196,-.3351;.3441,1.9624,1.5022;-.5482,1.4527,1.6622;3.2715,-.7316,-1.5718;.3013,2.3851,.5576;.2503,.4139,-2.0839;1.1966,.1753,-1.8858;2.1298,.0935,1.4579;2.8048,.0739,2.1429;.6625,-2.0185,1.372;.2652,-2.3774,2.1685;-1.7334,.6036,1.7266;-1.748,-.0151,.9563;-2.5878,1.0373,1.79;-3.0902,-2.6699,-1.5274;-4.0301,-2.4906,-1.5984;-2.9923,-3.6224,-1.5889;.1163,2.8084,-.8347;.6876,3.4914,-1.1942;.1413,2.0334,-1.4387;1.609,-.7663,1.5099; -686.93460416 613.02946202 -1299.96406617 -2155.59917372 855.63510755 -1369.66158560 682.72698145 2.00616297 44.999977704710 44.999977704710 89.999955409420 -45.145219002999 -4.027871014766 -49.173090017764 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 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65.6838 66.0877 66.3305 67.6459 68.6596 68.9409 69.2145 69.7410 69.9622 70.7144 72.0864 72.5874 72.9551 74.4423 75.8625 683.5337 684.7576 685.2968 687.3003 689.7057 691.4836 691.7598 692.6122 694.0930 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 -0.929637 0.481028 0.466334 0.496366 0.451902 0.466030 -0.864168 0.460527 -0.881584 0.502224 0.447301 0.501146 -0.886603 0.477992 -0.893830 0.459639 -0.869518 0.445588 -0.876032 0.475034 0.455269 -0.832454 0.452024 0.452607 -0.869437 0.457231 0.471845 0.483176 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 8.9296 0.5190 0.5337 0.5036 0.5481 0.5340 8.8642 0.5395 8.8816 0.4978 0.5527 0.4989 8.8866 0.5220 8.8938 0.5404 8.8695 0.5544 8.8760 0.5250 0.5447 8.8325 0.5480 0.5474 8.8694 0.5428 0.5282 0.5168 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.6938 0.7825 0.1787 0.1076 0.5293 0.5330 0.2410 0.2384 0.6115 0.1459 0.7696 0.5838 0.7835 0.1999 0.6353 0.7739 0.7774 0.7770 0.7726 0.6498 0 1 0 2 0 5 0 19 1 21 2 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010287564 -686.867835466857 -0.61340 -0.01544 -0.62884 -1.69405 0.69285 -1.00121 -1.08985 0.44505 -0.64479 1.34670 3.42305 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:-1.3047,-1.0657,-.2941;-1.9682,-1.6563,-.7125;-.8392,-.5966,-1.0148;1.0979,1.2913,1.5436;.1277,.3286,-3.033;-.0718,-1.8246,.7524;2.7045,-.0049,-1.3074;2.7096,.0203,-.3357;.3444,1.9626,1.5017;-.5493,1.455,1.6602;3.2709,-.7323,-1.5723;.3052,2.3829,.5559;.2505,.4141,-2.0837;1.1968,.1757,-1.8855;2.1294,.093,1.4572;2.8043,.0735,2.1423;.6624,-2.019,1.3713;.2655,-2.3784,2.1679;-1.7331,.6041,1.7276;-1.7483,-.0127,.9559;-2.5876,1.0375,1.7924;-3.0899,-2.6702,-1.5274;-4.03,-2.492,-1.5989;-2.9907,-3.6225,-1.5892;.1162,2.8091,-.8348;.6872,3.4923,-1.1944;.1409,2.0343,-1.439;1.6065,-.7654,1.5114; 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 613.0050950760 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 2.518e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.024 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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65.6824 66.0864 66.3318 67.6383 68.6575 68.9413 69.2143 69.7342 69.9629 70.6997 72.0906 72.5924 72.9574 74.4222 75.8608 683.5329 684.7555 685.2921 687.2978 689.7093 691.4849 691.7639 692.6105 694.0991 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 -0.929562 0.481050 0.466257 0.496264 0.451841 0.465987 -0.864143 0.460599 -0.881452 0.502084 0.447315 0.500939 -0.886633 0.477972 -0.893737 0.459571 -0.869401 0.445551 -0.875874 0.475000 0.455280 -0.832496 0.452104 0.452574 -0.869252 0.457262 0.471816 0.483084 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 8.9296 0.5189 0.5337 0.5037 0.5482 0.5340 8.8641 0.5394 8.8815 0.4979 0.5527 0.4991 8.8866 0.5220 8.8937 0.5404 8.8694 0.5544 8.8759 0.5250 0.5447 8.8325 0.5479 0.5474 8.8693 0.5427 0.5282 0.5169 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.6662 0.6938 0.7825 0.1788 0.1074 0.5293 0.5329 0.2412 0.2387 0.6114 0.1458 0.7696 0.5838 0.7835 0.2000 0.6354 0.7739 0.7774 0.7770 0.7726 0.6499 0 1 0 2 0 5 0 19 1 21 2 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010286631 -686.867840517975 -0.61247 -0.01565 -0.62812 -1.69540 0.69292 -1.00248 -1.08822 0.44486 -0.64337 1.34664 3.42288 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:-1.306,-1.0651,-.2933;-1.9681,-1.6571,-.712;-.8409,-.5955,-1.0138;1.0978,1.2912,1.5426;.1282,.3284,-3.0327;-.0733,-1.8248,.7527;2.7049,-.0045,-1.308;2.7104,.0208,-.3363;.3447,1.9629,1.5011;-.5491,1.4559,1.6599;3.2702,-.733,-1.5731;.3054,2.3835,.5554;.2507,.4144,-2.0834;1.1969,.1759,-1.8848;2.1285,.0921,1.4572;2.8032,.0725,2.1426;.6614,-2.0196,1.3708;.2652,-2.3793,2.1676;-1.7331,.6051,1.729;-1.7489,-.0108,.9566;-2.5873,1.0387,1.7945;-3.0892,-2.6711,-1.5275;-4.0296,-2.4948,-1.5998;-2.9878,-3.6232,-1.5898;.1164,2.8099,-.8352;.6875,3.4932,-1.1945;.1422,2.0349,-1.439;1.6068,-.767,1.51; 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 612.9631255906 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 2.519e-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 0.033 sec Total time needed 0.065 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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0.7824 0.1788 0.1073 0.5294 0.5329 0.2412 0.2388 0.6115 0.1458 0.7696 0.5838 0.7835 0.2000 0.6355 0.7740 0.7773 0.7771 0.7726 0.6499 0 1 0 2 0 5 0 19 1 21 2 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010285155 -686.867832043878 -0.60912 -0.01589 -0.62501 -1.69795 0.69328 -1.00468 -1.08902 0.44481 -0.64421 1.34723 3.42438 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 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 612.9198880479 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 2.518e-02 Time for diagonalization 0.040 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 0.104 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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0.7824 0.1789 0.1073 0.5294 0.5328 0.2412 0.2389 0.6115 0.1459 0.7697 0.5838 0.7835 0.2000 0.6357 0.7739 0.7773 0.7771 0.7726 0.6499 0 1 0 2 0 5 0 19 1 21 2 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010283577 -686.867844438057 -0.61132 -0.01560 -0.62692 -1.69804 0.69382 -1.00422 -1.08689 0.44494 -0.64195 1.34669 3.42302 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:-1.3077,-1.0642,-.292;-1.9701,-1.656,-.7105;-.8416,-.5961,-1.0127;1.0982,1.2909,1.5425;.1277,.3296,-3.0317;-.0748,-1.8255,.7523;2.7053,-.0045,-1.309;2.7104,.0199,-.3373;.3459,1.9636,1.5003;-.5482,1.4576,1.6602;3.2712,-.7323,-1.5745;.3069,2.3839,.5544;.2507,.4153,-2.0825;1.1971,.1764,-1.8846;2.1273,.0907,1.4566;2.8018,.0706,2.142;.6599,-2.0211,1.3702;.2636,-2.3807,2.167;-1.7331,.6076,1.7306;-1.75,-.0093,.9593;-2.5872,1.0413,1.7968;-3.0865,-2.6743,-1.5272;-4.0267,-2.4977,-1.6013;-2.9852,-3.6263,-1.5911;.1174,2.8111,-.8355;.6883,3.4945,-1.1952;.1421,2.0364,-1.4397;1.6043,-.7677,1.5099; 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 612.9035044147 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 2.519e-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 0.045 sec Total time needed 0.087 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:-1.3077,-1.0642,-.292;-1.9701,-1.656,-.7105;-.8416,-.5961,-1.0127;1.0982,1.2909,1.5425;.1277,.3296,-3.0317;-.0748,-1.8255,.7523;2.7053,-.0045,-1.309;2.7104,.0199,-.3373;.3459,1.9636,1.5003;-.5482,1.4576,1.6602;3.2712,-.7323,-1.5745;.3069,2.3839,.5544;.2507,.4153,-2.0825;1.1971,.1764,-1.8846;2.1273,.0907,1.4566;2.8018,.0706,2.142;.6599,-2.0211,1.3702;.2636,-2.3807,2.167;-1.7331,.6076,1.7306;-1.75,-.0093,.9593;-2.5872,1.0413,1.7968;-3.0865,-2.6743,-1.5272;-4.0267,-2.4977,-1.6013;-2.9852,-3.6263,-1.5911;.1174,2.8111,-.8355;.6883,3.4945,-1.1952;.1421,2.0364,-1.4397;1.6043,-.7677,1.5099; -686.93456868 612.90350441 -1299.83807310 -2155.35040896 855.51233587 -1369.66228843 682.72771974 2.00616183 44.999974267847 44.999974267847 89.999948535693 -45.145196187546 -4.027815772275 -49.173011959821 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 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-19.8841 -19.7250 -19.6731 -17.4343 -17.1162 -16.7977 -16.1942 -15.9673 -15.6571 -15.6410 -15.3672 -14.9581 -14.3156 -14.1217 -14.0162 -13.9803 -13.9161 -13.7537 -13.6324 -13.6181 -0.9836 -0.0930 0.1818 0.4527 0.8434 1.0472 1.3105 2.2787 2.5428 3.0711 3.9597 4.2407 4.8843 5.3140 5.7167 5.9053 6.1859 6.5189 6.7804 17.1802 17.5078 18.0430 19.0720 19.4998 19.7160 19.7557 20.0226 20.1578 20.5035 20.8146 21.2841 21.7744 21.9734 22.3250 22.7083 22.9183 23.1370 23.2869 23.5137 23.9306 24.3290 24.3996 24.6853 24.8539 26.1793 26.5724 27.2257 27.4826 27.5915 28.2655 28.3031 28.4935 28.5959 28.7747 28.9810 29.8385 30.4695 30.7589 30.7876 31.6042 32.2818 32.4710 33.9012 34.8807 36.0357 42.9930 43.1566 43.4974 43.7351 44.0500 44.3025 44.3936 44.4833 44.5445 44.5757 44.6890 44.7110 44.8396 44.8593 44.8661 44.9889 45.0293 45.0853 45.1137 45.1856 45.2938 45.4697 45.6175 46.2114 46.4399 47.1472 47.3018 48.3925 48.9207 49.1757 49.8997 50.1413 50.1974 50.6794 50.9099 61.8758 64.1728 64.8993 65.0040 65.6759 66.0834 66.3320 67.6186 68.6586 68.9400 69.2081 69.7311 69.9621 70.6871 72.0945 72.5942 72.9615 74.4275 75.8587 683.5305 684.7525 685.2891 687.2946 689.7080 691.4839 691.7657 692.6012 694.1004 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 -0.929391 0.481045 0.466119 0.496284 0.451740 0.465937 -0.863988 0.460572 -0.881514 0.502064 0.447338 0.500976 -0.886637 0.477888 -0.893762 0.459513 -0.869397 0.445525 -0.875729 0.474983 0.455299 -0.832546 0.452119 0.452592 -0.869173 0.457269 0.471801 0.483074 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 8.9294 0.5190 0.5339 0.5037 0.5483 0.5341 8.8640 0.5394 8.8815 0.4979 0.5527 0.4990 8.8866 0.5221 8.8938 0.5405 8.8694 0.5545 8.8757 0.5250 0.5447 8.8325 0.5479 0.5474 8.8692 0.5427 0.5282 0.5169 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 -0.9294 0.4810 0.4661 0.4963 0.4517 0.4659 -0.8640 0.4606 -0.8815 0.5021 0.4473 0.5010 -0.8866 0.4779 -0.8938 0.4595 -0.8694 0.4455 -0.8757 0.4750 0.4553 -0.8325 0.4521 0.4526 -0.8692 0.4573 0.4718 0.4831 1.6639 0.7945 0.8018 0.7816 0.7796 0.8034 1.6812 0.8027 1.7049 0.7720 0.7835 0.7744 1.6961 0.7943 1.6977 0.7734 1.6807 0.7847 1.6847 0.7958 0.7775 1.7061 0.7781 0.7777 1.6934 0.7757 0.7992 0.7897 1.6639 0.7945 0.8018 0.7816 0.7796 0.8034 1.6812 0.8027 1.7049 0.7720 0.7835 0.7744 1.6961 0.7943 1.6977 0.7734 1.6807 0.7847 1.6847 0.7958 0.7775 1.7061 0.7781 0.7777 1.6934 0.7757 0.7992 0.7897 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6500 0.6736 0.1350 0.1540 0.1415 0.1250 0.5814 0.1966 0.7773 0.6661 0.6941 0.7824 0.1788 0.1072 0.5295 0.5327 0.2411 0.2389 0.6115 0.1459 0.7697 0.5838 0.7835 0.2000 0.6358 0.7739 0.7773 0.7770 0.7726 0.6499 0 1 0 2 0 5 0 19 1 21 2 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010282513 -686.867838287543 -0.61154 -0.01530 -0.62683 -1.69806 0.69397 -1.00408 -1.09113 0.44493 -0.64620 1.34858 3.42783 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:-1.3084,-1.0639,-.2918;-1.9695,-1.6567,-.7108;-.8428,-.5949,-1.0122;1.0983,1.2908,1.5419;.1276,.3298,-3.0316;-.076,-1.8253,.7525;2.7055,-.0048,-1.3093;2.7106,.0198,-.3377;.3462,1.9638,1.5002;-.5479,1.458,1.6605;3.2708,-.7328,-1.5746;.3068,2.3845,.5544;.2506,.4157,-2.0823;1.1969,.1766,-1.8845;2.1269,.0903,1.4562;2.8012,.07,2.1419;.6591,-2.0214,1.3699;.2631,-2.3812,2.1668;-1.7332,.6082,1.7311;-1.7506,-.0084,.9596;-2.5872,1.0423,1.7977;-3.0853,-2.675,-1.5295;-4.0258,-2.4993,-1.6002;-2.9836,-3.6271,-1.5902;.1178,2.8115,-.8355;.6888,3.4949,-1.195;.143,2.0366,-1.4396;1.6042,-.7683,1.509; 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 612.8816078272 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 2.519e-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 0.089 sec Total time needed 0.096 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:-1.3084,-1.0639,-.2918;-1.9695,-1.6567,-.7108;-.8428,-.5949,-1.0122;1.0983,1.2908,1.5419;.1276,.3298,-3.0316;-.076,-1.8253,.7525;2.7055,-.0048,-1.3093;2.7106,.0198,-.3377;.3462,1.9638,1.5002;-.5479,1.458,1.6605;3.2708,-.7328,-1.5746;.3068,2.3845,.5544;.2506,.4157,-2.0823;1.1969,.1766,-1.8845;2.1269,.0903,1.4562;2.8012,.07,2.1419;.6591,-2.0214,1.3699;.2631,-2.3812,2.1668;-1.7332,.6082,1.7311;-1.7506,-.0084,.9596;-2.5872,1.0423,1.7977;-3.0853,-2.675,-1.5295;-4.0258,-2.4993,-1.6002;-2.9836,-3.6271,-1.5902;.1178,2.8115,-.8355;.6888,3.4949,-1.195;.143,2.0366,-1.4396;1.6042,-.7683,1.509; -686.93456956 612.88160783 -1299.81617739 -2155.30541749 855.48924011 -1369.66222685 682.72765729 2.00616192 44.999973543992 44.999973543992 89.999947087984 -45.145162816566 -4.027801027131 -49.172963843696 0 1 2 3 4 5 6 7 8 9 10 11 12 13 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0.7824 0.1788 0.1072 0.5296 0.5326 0.2410 0.2389 0.6116 0.1459 0.7697 0.5838 0.7835 0.2000 0.6360 0.7739 0.7774 0.7770 0.7726 0.6498 0 1 0 2 0 5 0 19 1 21 2 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010281913 -686.867843409947 -0.61161 -0.01509 -0.62670 -1.69884 0.69442 -1.00442 -1.08471 0.44496 -0.63975 1.34569 3.42048 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 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 612.8610676251 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 2.519e-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 0.036 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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0.6942 0.7824 0.1788 0.1071 0.5297 0.5325 0.2409 0.2390 0.6116 0.1460 0.7697 0.5837 0.7836 0.2001 0.6362 0.7739 0.7773 0.7771 0.7725 0.6498 0 1 0 2 0 5 0 19 1 21 2 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 7 14 8 9 8 11 9 18 11 24 12 13 12 26 14 15 14 27 16 17 16 27 18 19 18 20 21 22 21 23 24 25 24 26 -0.010281305 -686.867840499141 -0.61133 -0.01502 -0.62636 -1.70046 0.69501 -1.00544 -1.08959 0.44494 -0.64465 1.34863 3.42795 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:-1.3111,-1.0622,-.29;-1.9715,-1.6551,-.7098;-.8447,-.5932,-1.0098;1.0989,1.2898,1.54;.1269,.3308,-3.0306;-.0789,-1.8247,.7525;2.7056,-.0045,-1.3102;2.7113,.0173,-.3386;.3483,1.9646,1.4993;-.5466,1.461,1.6601;3.2689,-.7338,-1.5778;.309,2.3858,.5536;.25,.4175,-2.0815;1.1961,.1778,-1.8837;2.1257,.0879,1.4552;2.7992,.0674,2.1417;.6566,-2.0225,1.3689;.2612,-2.3836,2.1654;-1.7331,.612,1.7337;-1.7523,-.0067,.964;-2.5867,1.0466,1.8005;-3.0828,-2.6783,-1.5284;-4.0241,-2.509,-1.6051;-2.974,-3.6297,-1.591;.1193,2.8138,-.8356;.6917,3.4957,-1.1955;.1426,2.0384,-1.4391;1.6016,-.7697,1.5087; 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 612.8151411088 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 2.519e-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 0.052 sec Total time needed 0.060 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 612.8151411088 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 2.519e-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 0.014 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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