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:-2.5237,.9656,-.9762;-2.3947,1.1808,-.0406;-3.3413,1.388,-1.2527;1.6743,1.6502,.7371;-1.695,-1.9756,-.0599;1.5271,-1.6243,-.4347;-.6293,-1.466,1.7658;.2838,-1.6125,1.4467;.8329,2.1342,.4039;.0659,1.8697,.9839;-.7402,-2.0129,2.548;.5861,1.8402,-.5995;-1.7711,-1.8179,-1.0093;-2.2691,-.9904,-1.0954;2.7644,.7727,1.253;2.639,-.1633,.9992;1.8536,-1.6921,.4962;2.3618,-2.5059,.5567;-1.266,1.1519,1.6614;-1.0719,.1984,1.8212;-1.5761,1.5269,2.4908;.6291,-1.3235,-1.8488;-.3058,-1.5948,-1.6051;.8534,-1.78,-2.6654;.1461,1.3893,-1.8246;-.8279,1.3839,-1.8039;.4135,.4597,-1.9857;3.6863,1.0087,1.1218; 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 634.9506528613 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 2.433e-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 0.011 sec Total time needed 0.019 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:-2.5237,.9656,-.9762;-2.3947,1.1808,-.0406;-3.3413,1.388,-1.2527;1.6743,1.6502,.7371;-1.695,-1.9756,-.0599;1.5271,-1.6243,-.4347;-.6293,-1.466,1.7658;.2838,-1.6125,1.4467;.8329,2.1342,.4039;.0659,1.8697,.9839;-.7402,-2.0129,2.548;.5861,1.8402,-.5995;-1.7711,-1.8179,-1.0093;-2.2691,-.9904,-1.0954;2.7644,.7727,1.253;2.639,-.1633,.9992;1.8536,-1.6921,.4962;2.3618,-2.5059,.5567;-1.266,1.1519,1.6614;-1.0719,.1984,1.8212;-1.5761,1.5269,2.4908;.6291,-1.3235,-1.8488;-.3058,-1.5948,-1.6051;.8534,-1.78,-2.6654;.1461,1.3893,-1.8246;-.8279,1.3839,-1.8039;.4135,.4597,-1.9857;3.6863,1.0087,1.1218; -686.94212716 634.95065286 -1321.89278002 -2198.48089472 876.58811470 -1369.61687603 682.67474887 2.00625097 45.000064540233 45.000064540233 90.000129080466 -45.132909393391 -4.027262252682 -49.160171646073 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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-20.2022 -20.0055 -19.6585 -17.6409 -17.3378 -16.9775 -16.6022 -16.3110 -16.2337 -15.9904 -15.7246 -15.3026 -14.6701 -14.5504 -14.4060 -14.2781 -14.2027 -14.1885 -13.9980 -13.6180 -1.5143 -0.4566 -0.0106 0.2162 0.6435 0.8628 1.8659 1.9617 2.9817 3.1010 3.5844 3.9454 4.2707 4.5221 4.8902 5.0942 5.8435 6.0127 6.7751 16.8325 17.1432 18.1604 18.7360 19.0063 19.4342 19.7433 20.0185 20.1174 20.3364 20.5904 21.2254 21.6848 22.0093 22.2875 22.4498 22.5332 23.0417 23.2577 23.5300 23.9725 24.0708 24.8007 25.1405 25.3754 25.9536 26.0854 26.4299 27.1696 27.3132 27.7309 27.8340 28.1603 28.2192 28.8624 29.3132 29.6601 30.0552 30.4304 31.5984 31.6606 32.4119 32.9684 34.0526 34.7540 34.9683 41.7061 43.0949 43.1248 43.3468 43.9866 44.0231 44.0721 44.1257 44.2256 44.2636 44.2979 44.3535 44.4114 44.5192 44.5396 44.5925 44.6163 44.6701 44.8179 45.0846 45.2045 45.6614 46.1823 46.4111 46.4843 47.1497 47.9879 48.1561 48.7380 49.5151 49.6439 49.7598 50.1756 50.3849 50.5262 62.0073 63.1680 63.7349 64.3927 64.9522 65.2844 65.7833 66.1585 67.6936 68.4862 68.6579 69.1013 69.4909 70.0377 70.3667 70.6631 72.4710 74.1257 76.0183 682.0699 684.8401 686.3106 687.3503 689.2144 689.9676 690.7582 691.9754 694.0195 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 -0.860466 0.455737 0.457787 0.502267 0.444016 0.475440 -0.875515 0.464498 -0.881980 0.488410 0.454011 0.502966 -0.860404 0.454831 -0.870066 0.471170 -0.882675 0.455026 -0.883255 0.475327 0.459879 -0.894268 0.476329 0.457316 -0.879479 0.464846 0.468947 0.459305 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 8.8605 0.5443 0.5422 0.4977 0.5560 0.5246 8.8755 0.5355 8.8820 0.5116 0.5460 0.4970 8.8604 0.5452 8.8701 0.5288 8.8827 0.5450 8.8833 0.5247 0.5401 8.8943 0.5237 0.5427 8.8795 0.5352 0.5311 0.5407 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.1287 0.6135 0.4791 0.1714 0.2844 0.7145 0.2009 0.6669 0.7707 0.1249 0.7751 0.6416 0.7709 0.5917 0.7723 0.1320 0.6968 0.6673 0 1 0 2 0 25 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011125161 -686.871184685214 -0.17131 0.33666 0.16534 -1.64971 0.79792 -0.85178 1.09912 -0.00972 1.08940 1.39272 3.54001 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:-2.5243,.9663,-.9753;-2.3953,1.1814,-.0398;-3.341,1.3897,-1.2527;1.6732,1.6495,.7359;-1.6973,-1.9768,-.0641;1.5249,-1.6294,-.4338;-.627,-1.4646,1.7692;.2849,-1.6129,1.4483;.8319,2.135,.4054;.0653,1.8685,.985;-.7396,-2.013,2.55;.5839,1.8437,-.5988;-1.77,-1.8152,-1.0127;-2.266,-.9863,-1.0963;2.7651,.7733,1.2515;2.6384,-.1629,1.0007;1.8538,-1.6928,.4965;2.3614,-2.5066,.5609;-1.266,1.1498,1.6614;-1.0687,.1973,1.8226;-1.5792,1.5253,2.4892;.631,-1.3263,-1.8487;-.3063,-1.5925,-1.6064;.8545,-1.7807,-2.6665;.1468,1.3895,-1.8249;-.8271,1.3836,-1.8055;.4143,.4598,-1.9843;3.6858,1.0091,1.1153; 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 634.8981468823 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 2.437e-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 0.020 sec Total time needed 0.026 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:-2.5243,.9663,-.9753;-2.3953,1.1814,-.0398;-3.341,1.3897,-1.2527;1.6732,1.6495,.7359;-1.6973,-1.9768,-.0641;1.5249,-1.6294,-.4338;-.627,-1.4646,1.7692;.2849,-1.6129,1.4483;.8319,2.135,.4054;.0653,1.8685,.985;-.7396,-2.013,2.55;.5839,1.8437,-.5988;-1.77,-1.8152,-1.0127;-2.266,-.9863,-1.0963;2.7651,.7733,1.2515;2.6384,-.1629,1.0007;1.8538,-1.6928,.4965;2.3614,-2.5066,.5609;-1.266,1.1498,1.6614;-1.0687,.1973,1.8226;-1.5792,1.5253,2.4892;.631,-1.3263,-1.8487;-.3063,-1.5925,-1.6064;.8545,-1.7807,-2.6665;.1468,1.3895,-1.8249;-.8271,1.3836,-1.8055;.4143,.4598,-1.9843;3.6858,1.0091,1.1153; -686.94207234 634.89814688 -1321.84021923 -2198.37314822 876.53292899 -1369.62062064 682.67854830 2.00624529 45.000060503744 45.000060503744 90.000121007488 -45.133449834459 -4.027277453632 -49.160727288091 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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64.9606 65.3046 65.7975 66.1754 67.7066 68.5023 68.6651 69.1143 69.5011 70.0407 70.3866 70.6967 72.5124 74.1270 75.9787 682.0728 684.8521 686.2987 687.3530 689.2258 689.9913 690.7546 691.9901 694.0084 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 -0.860581 0.455835 0.457861 0.502178 0.443927 0.475629 -0.875729 0.464415 -0.881898 0.488448 0.454008 0.503047 -0.860218 0.455071 -0.869974 0.471255 -0.882897 0.454957 -0.883543 0.475565 0.459864 -0.894407 0.476364 0.457303 -0.879224 0.464738 0.468691 0.459315 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 8.8606 0.5442 0.5421 0.4978 0.5561 0.5244 8.8757 0.5356 8.8819 0.5116 0.5460 0.4970 8.8602 0.5449 8.8700 0.5287 8.8829 0.5450 8.8835 0.5244 0.5401 8.8944 0.5236 0.5427 8.8792 0.5353 0.5313 0.5407 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 -0.8606 0.4558 0.4579 0.5022 0.4439 0.4756 -0.8757 0.4644 -0.8819 0.4884 0.4540 0.5030 -0.8602 0.4551 -0.8700 0.4713 -0.8829 0.4550 -0.8835 0.4756 0.4599 -0.8944 0.4764 0.4573 -0.8792 0.4647 0.4687 0.4593 1.7061 0.8012 0.7750 0.7749 0.8076 0.7948 1.6901 0.8040 1.7016 0.7884 0.7779 0.7647 1.6979 0.8058 1.6907 0.7955 1.6977 0.7772 1.6979 0.7957 0.7732 1.6944 0.7969 0.7754 1.7010 0.7999 0.8022 0.7742 1.7061 0.8012 0.7750 0.7749 0.8076 0.7948 1.6901 0.8040 1.7016 0.7884 0.7779 0.7647 1.6979 0.8058 1.6907 0.7955 1.6977 0.7772 1.6979 0.7957 0.7732 1.6944 0.7969 0.7754 1.7010 0.7999 0.8022 0.7742 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.7157 0.7726 0.1008 0.5471 0.2245 0.7449 0.6336 0.1576 0.6716 0.7765 0.1504 0.1290 0.6133 0.4796 0.1716 0.2839 0.7139 0.2011 0.6670 0.7707 0.1247 0.7751 0.6409 0.7709 0.5913 0.7723 0.1319 0.6972 0.6676 0 1 0 2 0 25 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011123028 -686.871194626793 -0.18268 0.33598 0.15330 -1.65149 0.79898 -0.85252 1.09487 -0.00974 1.08514 1.38846 3.52918 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:-2.5251,.9687,-.9733;-2.396,1.181,-.0373;-3.3409,1.3933,-1.2513;1.6685,1.6514,.7409;-1.707,-1.9788,-.0782;1.5248,-1.6366,-.4322;-.6219,-1.462,1.7782;.2889,-1.6111,1.4555;.828,2.1372,.4099;.0606,1.8673,.9869;-.7371,-2.0109,2.558;.5842,1.8437,-.5946;-1.768,-1.8037,-1.0246;-2.2572,-.9701,-1.1007;2.7671,.7744,1.2451;2.6361,-.1615,.997;1.8509,-1.6971,.4991;2.3596,-2.5095,.5711;-1.2656,1.1431,1.662;-1.0651,.1912,1.8241;-1.587,1.519,2.4861;.6351,-1.333,-1.8474;-.3041,-1.5957,-1.6038;.8589,-1.7836,-2.6669;.1495,1.3911,-1.8257;-.8239,1.3845,-1.8092;.4173,.4619,-1.9841;3.6841,1.0108,1.0912; 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 634.8207095564 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 2.447e-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 0.066 sec Total time needed 0.359 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:-2.5251,.9687,-.9733;-2.396,1.181,-.0373;-3.3409,1.3933,-1.2513;1.6685,1.6514,.7409;-1.707,-1.9788,-.0782;1.5248,-1.6366,-.4322;-.6219,-1.462,1.7782;.2889,-1.6111,1.4555;.828,2.1372,.4099;.0606,1.8673,.9869;-.7371,-2.0109,2.558;.5842,1.8437,-.5946;-1.768,-1.8037,-1.0246;-2.2572,-.9701,-1.1007;2.7671,.7744,1.2451;2.6361,-.1615,.997;1.8509,-1.6971,.4991;2.3596,-2.5095,.5711;-1.2656,1.1431,1.662;-1.0651,.1912,1.8241;-1.587,1.519,2.4861;.6351,-1.333,-1.8474;-.3041,-1.5957,-1.6038;.8589,-1.7836,-2.6669;.1495,1.3911,-1.8257;-.8239,1.3845,-1.8092;.4173,.4619,-1.9841;3.6841,1.0108,1.0912; -686.94194178 634.82070956 -1321.76265133 -2198.21369318 876.45104185 -1369.62467891 682.68273714 2.00623892 45.000062274504 45.000062274504 90.000124549008 -45.134236289951 -4.027322923979 -49.161559213930 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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-20.2032 -20.0140 -19.6895 -17.6402 -17.3214 -16.9722 -16.6011 -16.2992 -16.2172 -16.0005 -15.7349 -15.3044 -14.6674 -14.5359 -14.3928 -14.2907 -14.2011 -14.1705 -14.0124 -13.6451 -1.5091 -0.4490 -0.0045 0.2226 0.6531 0.8702 1.8336 1.9452 2.9802 3.1024 3.5889 3.9720 4.2667 4.5140 4.9179 5.1231 5.8746 6.0379 6.7284 16.8514 17.1582 18.1372 18.7527 19.0190 19.4482 19.7338 19.9933 20.1179 20.3558 20.5610 21.1998 21.6950 21.9929 22.3047 22.4326 22.4985 23.0224 23.2461 23.5013 23.9630 24.0378 24.7891 25.1435 25.3661 25.9498 26.1046 26.4504 27.1897 27.3302 27.7373 27.8664 28.1786 28.2057 28.8973 29.3469 29.6299 30.0859 30.4027 31.5797 31.6982 32.3600 32.9448 34.0327 34.7885 34.9713 41.7235 43.0878 43.1067 43.3432 44.0006 44.0295 44.0929 44.1461 44.2253 44.2770 44.3199 44.3566 44.4174 44.5231 44.5503 44.5845 44.5995 44.6645 44.7909 45.0743 45.1913 45.6355 46.1611 46.3777 46.4662 47.1216 47.9113 48.1433 48.7526 49.5133 49.6422 49.7417 50.1929 50.4090 50.5389 62.0215 63.2267 63.7694 64.3446 64.9672 65.3454 65.8263 66.1972 67.7340 68.5461 68.6747 69.1436 69.5285 70.0206 70.4027 70.8185 72.6460 74.1050 75.9030 682.0854 684.8725 686.2696 687.3681 689.2436 690.0541 690.7434 692.0139 693.9974 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 -0.860700 0.455995 0.458117 0.502060 0.443660 0.475875 -0.876485 0.464664 -0.881341 0.488740 0.453899 0.502564 -0.859894 0.455792 -0.869588 0.471002 -0.883314 0.454960 -0.884502 0.476137 0.459812 -0.895128 0.476823 0.457073 -0.878170 0.464606 0.468096 0.459249 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 8.8607 0.5440 0.5419 0.4979 0.5563 0.5241 8.8765 0.5353 8.8813 0.5113 0.5461 0.4974 8.8599 0.5442 8.8696 0.5290 8.8833 0.5450 8.8845 0.5239 0.5402 8.8951 0.5232 0.5429 8.8782 0.5354 0.5319 0.5408 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 -0.8607 0.4560 0.4581 0.5021 0.4437 0.4759 -0.8765 0.4647 -0.8813 0.4887 0.4539 0.5026 -0.8599 0.4558 -0.8696 0.4710 -0.8833 0.4550 -0.8845 0.4761 0.4598 -0.8951 0.4768 0.4571 -0.8782 0.4646 0.4681 0.4592 1.7064 0.8012 0.7748 0.7751 0.8071 0.7947 1.6882 0.8039 1.7027 0.7882 0.7781 0.7653 1.6982 0.8057 1.6912 0.7959 1.6971 0.7772 1.6969 0.7954 0.7733 1.6932 0.7961 0.7756 1.7021 0.7998 0.8028 0.7742 1.7064 0.8012 0.7748 0.7751 0.8071 0.7947 1.6882 0.8039 1.7027 0.7882 0.7781 0.7653 1.6982 0.8057 1.6912 0.7959 1.6971 0.7772 1.6969 0.7954 0.7733 1.6932 0.7961 0.7756 1.7021 0.7998 0.8028 0.7742 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.7153 0.7724 0.5475 0.2245 0.7473 0.6328 0.1582 0.6710 0.7765 0.1522 0.1294 0.6125 0.4811 0.1723 0.2830 0.7116 0.2013 0.6675 0.7708 0.1247 0.7750 0.6387 0.7709 0.5901 0.7724 0.1313 0.6982 0.6689 0 1 0 2 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011119620 -686.871205242542 -0.19936 0.33048 0.13113 -1.65785 0.80344 -0.85441 1.08749 -0.00992 1.07757 1.38144 3.51133 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:-2.5243,.9686,-.9732;-2.3942,1.1802,-.0371;-3.3412,1.392,-1.2499;1.6677,1.651,.7396;-1.7098,-1.9782,-.0813;1.5249,-1.6379,-.4305;-.6224,-1.4624,1.7791;.2883,-1.6117,1.4554;.8262,2.1372,.4116;.0594,1.8648,.9888;-.7355,-2.0081,2.5615;.5825,1.8466,-.5929;-1.7679,-1.7995,-1.0272;-2.2558,-.9646,-1.1023;2.7678,.7746,1.2418;2.6364,-.1616,.9947;1.8499,-1.6981,.5015;2.3591,-2.5101,.5744;-1.2668,1.1411,1.662;-1.0668,.1884,1.8234;-1.5877,1.5166,2.4866;.6366,-1.3342,-1.8456;-.3049,-1.5933,-1.6064;.862,-1.7849,-2.6646;.1516,1.3913,-1.8252;-.8218,1.3845,-1.8107;.4205,.4624,-1.983;3.684,1.0117,1.0822; 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 634.8876755754 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 2.446e-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 0.133 sec Total time needed 0.220 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:-2.5243,.9686,-.9732;-2.3942,1.1802,-.0371;-3.3412,1.392,-1.2499;1.6677,1.651,.7396;-1.7098,-1.9782,-.0813;1.5249,-1.6379,-.4305;-.6224,-1.4624,1.7791;.2883,-1.6117,1.4554;.8262,2.1372,.4116;.0594,1.8648,.9888;-.7355,-2.0081,2.5615;.5825,1.8466,-.5929;-1.7679,-1.7995,-1.0272;-2.2558,-.9646,-1.1023;2.7678,.7746,1.2418;2.6364,-.1616,.9947;1.8499,-1.6981,.5015;2.3591,-2.5101,.5744;-1.2668,1.1411,1.662;-1.0668,.1884,1.8234;-1.5877,1.5166,2.4866;.6366,-1.3342,-1.8456;-.3049,-1.5933,-1.6064;.862,-1.7849,-2.6646;.1516,1.3913,-1.8252;-.8218,1.3845,-1.8107;.4205,.4624,-1.983;3.684,1.0117,1.0822; -686.94197848 634.88767558 -1321.82965406 -2198.34792277 876.51826872 -1369.62193151 682.67995303 2.00624308 45.000059663459 45.000059663459 90.000119326918 -45.133931980207 -4.027355670823 -49.161287651030 0 1 2 3 4 5 6 7 8 9 10 11 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0.7766 0.1529 0.1297 0.6120 0.4817 0.1727 0.2825 0.7108 0.2013 0.6674 0.7709 0.1248 0.7750 0.6381 0.7709 0.5899 0.7725 0.1312 0.6985 0.6691 0 1 0 2 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011121962 -686.871213294973 -0.19879 0.32982 0.13104 -1.65668 0.80375 -0.85293 1.08131 -0.00761 1.07370 1.37749 3.50131 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:-2.52,.9679,-.9727;-2.3864,1.1773,-.0361;-3.3425,1.3848,-1.2434;1.6644,1.6516,.7399;-1.7221,-1.9773,-.0946;1.5197,-1.6453,-.4221;-.6261,-1.4643,1.7804;.2834,-1.6156,1.4521;.819,2.1362,.4183;.053,1.856,.995;-.7299,-1.9975,2.573;.5799,1.851,-.5853;-1.7692,-1.7826,-1.0385;-2.2502,-.9418,-1.1083;2.772,.7767,1.2265;2.6381,-.162,.988;1.8475,-1.6986,.5102;2.3557,-2.5107,.5872;-1.2722,1.133,1.6607;-1.0698,.1788,1.8208;-1.5893,1.5069,2.4878;.643,-1.3336,-1.8394;-.3014,-1.5892,-1.608;.8738,-1.7901,-2.654;.1597,1.3934,-1.8238;-.8138,1.3879,-1.817;.4306,.4652,-1.9816;3.6856,1.0143,1.0451; 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 635.2322897096 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 2.441e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.018 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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0.6103 0.4841 0.1742 0.2807 0.7071 0.2014 0.6670 0.7710 0.1251 0.7749 0.6355 0.7707 0.5897 0.7727 0.1303 0.6999 0.6698 0 1 0 2 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011134665 -686.871211072843 -0.19379 0.32836 0.13456 -1.67586 0.80949 -0.86637 1.07855 -0.00346 1.07509 1.38727 3.52616 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:-2.5198,.9675,-.9722;-2.3864,1.1764,-.0355;-3.3428,1.3836,-1.2423;1.6645,1.6515,.7412;-1.724,-1.9779,-.0958;1.522,-1.6408,-.4214;-.6269,-1.4646,1.7803;.2838,-1.6136,1.4544;.8191,2.1357,.4189;.0524,1.856,.9947;-.7308,-1.9981,2.5725;.5812,1.8499,-.5847;-1.77,-1.7822,-1.0392;-2.2492,-.9404,-1.1081;2.7728,.7767,1.2243;2.6378,-.1619,.9864;1.846,-1.6987,.5118;2.3544,-2.5109,.5868;-1.2714,1.1324,1.6605;-1.0709,.1778,1.8198;-1.5898,1.5055,2.4875;.6442,-1.3338,-1.8381;-.3009,-1.5871,-1.6075;.8741,-1.791,-2.6525;.1605,1.3936,-1.8245;-.8129,1.389,-1.8185;.4306,.465,-1.9818;3.6859,1.0134,1.0424; 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 635.2799297155 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 2.442e-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 0.010 sec Total time needed 0.017 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:-2.5198,.9675,-.9722;-2.3864,1.1764,-.0355;-3.3428,1.3836,-1.2423;1.6645,1.6515,.7412;-1.724,-1.9779,-.0958;1.522,-1.6408,-.4214;-.6269,-1.4646,1.7803;.2838,-1.6136,1.4544;.8191,2.1357,.4189;.0524,1.856,.9947;-.7308,-1.9981,2.5725;.5812,1.8499,-.5847;-1.77,-1.7822,-1.0392;-2.2492,-.9404,-1.1081;2.7728,.7767,1.2243;2.6378,-.1619,.9864;1.846,-1.6987,.5118;2.3544,-2.5109,.5868;-1.2714,1.1324,1.6605;-1.0709,.1778,1.8198;-1.5898,1.5055,2.4875;.6442,-1.3338,-1.8381;-.3009,-1.5871,-1.6075;.8741,-1.791,-2.6525;.1605,1.3936,-1.8245;-.8129,1.389,-1.8185;.4306,.465,-1.9818;3.6859,1.0134,1.0424; -686.94214998 635.27992972 -1322.22207969 -2199.12925693 876.90717723 -1369.61752679 682.67537681 2.00625008 45.000062835361 45.000062835361 90.000125670722 -45.133343818768 -4.027573828470 -49.160917647239 0 1 2 3 4 5 6 7 8 9 10 11 12 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64.9617 65.3772 65.8544 66.1975 67.7854 68.5825 68.6697 69.1387 69.5788 69.9829 70.3890 70.9013 72.6540 74.0894 75.9784 682.0950 684.9035 686.2681 687.4213 689.2896 690.1292 690.7484 692.0201 693.9998 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 -0.861332 0.456617 0.458391 0.502249 0.443675 0.476005 -0.876742 0.464816 -0.881262 0.489104 0.453624 0.502367 -0.861456 0.456669 -0.869378 0.471041 -0.883271 0.455046 -0.885048 0.476425 0.459965 -0.895077 0.477091 0.456853 -0.877827 0.464527 0.467847 0.459080 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 8.8613 0.5434 0.5416 0.4978 0.5563 0.5240 8.8767 0.5352 8.8813 0.5109 0.5464 0.4976 8.8615 0.5433 8.8694 0.5290 8.8833 0.5450 8.8850 0.5236 0.5400 8.8951 0.5229 0.5431 8.8778 0.5355 0.5322 0.5409 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.1555 0.1307 0.6101 0.4844 0.1742 0.2805 0.7070 0.2015 0.6668 0.7710 0.1253 0.7749 0.6353 0.7707 0.5897 0.7726 0.1303 0.7003 0.6699 0 1 0 2 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011136966 -686.871219062841 -0.19491 0.33002 0.13511 -1.67185 0.80858 -0.86327 1.07746 -0.00267 1.07479 1.38516 3.52079 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:-2.5202,.9669,-.971;-2.3866,1.1754,-.0343;-3.3443,1.3812,-1.2398;1.6658,1.6499,.7411;-1.7295,-1.9817,-.1005;1.5226,-1.6362,-.4193;-.6271,-1.4638,1.7825;.2835,-1.613,1.4575;.82,2.1349,.4203;.0528,1.8545,.9947;-.7333,-2.0014,2.5714;.5823,1.8511,-.5841;-1.7715,-1.7809,-1.0425;-2.2471,-.9371,-1.1076;2.7753,.7775,1.2206;2.6377,-.1614,.9856;1.8445,-1.6971,.5143;2.3519,-2.5103,.588;-1.2697,1.1312,1.6601;-1.0719,.1764,1.8186;-1.5917,1.5035,2.4859;.6458,-1.3324,-1.836;-.2977,-1.5873,-1.6027;.8744,-1.7908,-2.6499;.1624,1.3954,-1.8268;-.8106,1.3914,-1.823;.4317,.4664,-1.9824;3.6874,1.0119,1.036; 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 635.2856111522 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 2.447e-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 0.034 sec Total time needed 0.040 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:-2.5202,.9669,-.971;-2.3866,1.1754,-.0343;-3.3443,1.3812,-1.2398;1.6658,1.6499,.7411;-1.7295,-1.9817,-.1005;1.5226,-1.6362,-.4193;-.6271,-1.4638,1.7825;.2835,-1.613,1.4575;.82,2.1349,.4203;.0528,1.8545,.9947;-.7333,-2.0014,2.5714;.5823,1.8511,-.5841;-1.7715,-1.7809,-1.0425;-2.2471,-.9371,-1.1076;2.7753,.7775,1.2206;2.6377,-.1614,.9856;1.8445,-1.6971,.5143;2.3519,-2.5103,.588;-1.2697,1.1312,1.6601;-1.0719,.1764,1.8186;-1.5917,1.5035,2.4859;.6458,-1.3324,-1.836;-.2977,-1.5873,-1.6027;.8744,-1.7908,-2.6499;.1624,1.3954,-1.8268;-.8106,1.3914,-1.823;.4317,.4664,-1.9824;3.6874,1.0119,1.036; -686.94208849 635.28561115 -1322.22769964 -2199.13324363 876.90554399 -1369.62465359 682.68256511 2.00623939 45.000065049530 45.000065049530 90.000130099060 -45.134371121226 -4.027637761289 -49.162008882515 0 1 2 3 4 5 6 7 8 9 10 11 12 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0.1306 0.6098 0.4852 0.1743 0.2800 0.7064 0.2015 0.6666 0.7708 0.1255 0.7749 0.6349 0.7707 0.5899 0.7725 0.1300 0.7012 0.6702 0 1 0 2 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011136875 -686.871221061885 -0.20547 0.33490 0.12942 -1.68372 0.81038 -0.87334 1.07628 -0.00274 1.07353 1.38995 3.53296 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 635.2992024700 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 2.450e-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 0.019 sec Total time needed 0.026 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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64.9923 65.3977 65.8630 66.1917 67.8349 68.6197 68.6892 69.1670 69.6313 69.9733 70.4276 70.9748 72.6847 74.1256 75.9073 682.1054 684.9279 686.2570 687.4335 689.3139 690.1726 690.7476 692.0346 693.9946 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 -0.861468 0.456582 0.458250 0.502625 0.443330 0.476183 -0.876949 0.464732 -0.881259 0.489422 0.453481 0.501932 -0.861452 0.456904 -0.869579 0.471258 -0.883442 0.455052 -0.885432 0.476745 0.459981 -0.895069 0.477013 0.456935 -0.876795 0.464189 0.467572 0.459258 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 8.8615 0.5434 0.5417 0.4974 0.5567 0.5238 8.8769 0.5353 8.8813 0.5106 0.5465 0.4981 8.8615 0.5431 8.8696 0.5287 8.8834 0.5449 8.8854 0.5233 0.5400 8.8951 0.5230 0.5431 8.8768 0.5358 0.5324 0.5407 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.7769 0.1565 0.1307 0.6093 0.4864 0.1747 0.2793 0.7053 0.2016 0.6662 0.7708 0.1258 0.7749 0.6341 0.7707 0.5898 0.7726 0.1298 0.7023 0.6705 0 1 0 2 0 13 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011137184 -686.871217729979 -0.20922 0.33698 0.12776 -1.68586 0.81152 -0.87435 1.07601 -0.00098 1.07503 1.39158 3.53711 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:-2.5203,.965,-.9699;-2.3843,1.1734,-.0335;-3.3473,1.3757,-1.2358;1.6673,1.6493,.7418;-1.7366,-1.985,-.1077;1.5197,-1.6382,-.4142;-.6308,-1.4662,1.7841;.2802,-1.6145,1.4592;.8198,2.1335,.4225;.0523,1.8505,.9958;-.736,-2.0016,2.5748;.5843,1.8526,-.5815;-1.7723,-1.7764,-1.0481;-2.2449,-.9303,-1.1092;2.7793,.7785,1.2139;2.6389,-.1612,.9837;1.8435,-1.6958,.5193;2.351,-2.5087,.5947;-1.2704,1.1279,1.6591;-1.0723,.1728,1.8189;-1.5926,1.5012,2.4844;.6484,-1.3306,-1.8319;-.297,-1.5831,-1.6031;.8791,-1.7895,-2.645;.1671,1.3992,-1.8291;-.8056,1.3972,-1.8295;.4351,.4698,-1.9835;3.6899,1.0124,1.019; 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 635.2542969568 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 2.448e-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 0.066 sec Total time needed 0.073 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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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 635.2542969568 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 2.448e-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 0.015 sec Total time needed 0.037 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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0.1307 0.6092 0.4867 0.1748 0.2789 0.7050 0.2016 0.6660 0.7708 0.1259 0.7749 0.6341 0.7706 0.5897 0.7726 0.1297 0.7028 0.6706 0 1 0 2 0 13 3 8 3 14 4 12 5 16 5 21 6 7 6 10 6 19 7 16 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011134890 -686.871231902458 -0.21055 0.33890 0.12834 -1.68951 0.81259 -0.87691 1.07420 0.00049 1.07470 1.39299 3.54070