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:-2.317,-.3807,-.1516;-3.1672,-.6386,.2132;-2.113,.5344,.1841;2.1704,.615,-.0414;.2621,.6562,3.4886;.6928,-4.4501,-.1667;-1.4483,1.9298,.7113;-.9666,2.4138,.034;1.674,.0482,-.7353;1.048,-.5794,-.2273;-.8221,1.7643,1.4321;1.1116,.6763,-1.3526;.4497,.7283,2.5492;.2963,-.1474,2.1501;2.6614,1.4724,1.1002;2.0379,1.3445,1.8392;.356,-3.9978,.6093;.4494,-4.6088,1.3425;.0727,-1.3403,.6906;-.8502,-1.1673,.3945;.2007,-2.317,.7034;-1.7436,.0632,-2.8116;-2.4674,.3495,-3.3733;-2.1281,-.2088,-1.9571;.2412,1.5572,-2.0981;-.5304,1.0422,-2.4761;.6668,2.0214,-2.8243;3.5551,1.3769,1.439; 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 613.1854065176 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 0.014 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 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:-2.317,-.3807,-.1516;-3.1672,-.6386,.2132;-2.113,.5344,.1841;2.1704,.615,-.0414;.2621,.6562,3.4886;.6928,-4.4501,-.1667;-1.4483,1.9298,.7113;-.9666,2.4138,.034;1.674,.0482,-.7353;1.048,-.5794,-.2273;-.8221,1.7643,1.4321;1.1116,.6763,-1.3526;.4497,.7283,2.5492;.2963,-.1474,2.1501;2.6614,1.4724,1.1002;2.0379,1.3445,1.8392;.356,-3.9978,.6093;.4494,-4.6088,1.3425;.0727,-1.3403,.6906;-.8502,-1.1673,.3945;.2007,-2.317,.7034;-1.7436,.0632,-2.8116;-2.4674,.3495,-3.3733;-2.1281,-.2088,-1.9571;.2412,1.5572,-2.0981;-.5304,1.0422,-2.4761;.6668,2.0214,-2.8243;3.5551,1.3769,1.439; -686.93210477 613.18540652 -1300.11751129 -2155.87583363 855.75832234 -1369.64863443 682.71652965 2.00617471 44.999950226066 44.999950226066 89.999900452131 -45.140998879787 -4.025945281183 -49.166944160970 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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66.6619 67.8155 68.3315 68.8451 69.1512 69.4303 69.6273 69.9856 71.7406 72.4624 72.7671 74.5253 75.5975 682.6820 684.4222 685.1560 687.8473 688.4791 690.1618 691.7371 692.5055 694.3951 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 -0.887048 0.451711 0.475158 0.498177 0.454894 0.454825 -0.857125 0.446499 -0.887770 0.494518 0.453252 0.502190 -0.869115 0.461683 -0.859765 0.469377 -0.834182 0.455072 -0.936013 0.472160 0.488988 -0.864187 0.446406 0.463756 -0.890156 0.481603 0.457598 0.457494 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 8.8870 0.5483 0.5248 0.5018 0.5451 0.5452 8.8571 0.5535 8.8878 0.5055 0.5467 0.4978 8.8691 0.5383 8.8598 0.5306 8.8342 0.5449 8.9360 0.5278 0.5110 8.8642 0.5536 0.5362 8.8902 0.5184 0.5424 0.5425 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 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0.2195 0.2509 0.6875 0.1128 0.1087 0.6797 0.7723 0.7746 0.1481 0.6461 0.6362 0.7828 0.6814 0.1934 0.5963 0.7719 0 1 0 2 0 19 0 23 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 15 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010421707 -686.865478694311 -0.36394 0.64376 0.27982 -1.23426 0.02279 -1.21148 0.90060 -0.23529 0.66531 1.41018 3.58440 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:-2.3176,-.38,-.1508;-3.1676,-.6383,.2155;-2.114,.5365,.1822;2.1723,.6146,-.0412;.2637,.6562,3.4886;.6931,-4.4543,-.1641;-1.4507,1.9325,.711;-.9688,2.414,.0323;1.6755,.0484,-.7351;1.0501,-.5803,-.2274;-.8246,1.768,1.4321;1.1125,.6758,-1.3518;.4464,.7296,2.5487;.3088,-.1505,2.1523;2.6598,1.4724,1.1011;2.0367,1.3399,1.8396;.3557,-3.9989,.6104;.4481,-4.6069,1.3471;.0718,-1.3417,.6871;-.8503,-1.1718,.3869;.203,-2.3184,.7024;-1.7422,.0625,-2.8116;-2.4643,.3504,-3.3738;-2.1291,-.209,-1.9583;.2422,1.5581,-2.0984;-.5371,1.05,-2.4715;.6657,2.0218,-2.8266;3.5532,1.3773,1.4393; 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 613.0587271045 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 2.451e-02 Time for diagonalization 0.020 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.051 sec Total time needed 0.304 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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66.6468 67.8020 68.3441 68.8191 69.1219 69.4441 69.6318 69.9867 71.7314 72.4304 72.7526 74.5082 75.6010 682.6811 684.4131 685.1369 687.8205 688.4785 690.1653 691.7209 692.4982 694.3847 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 -0.887209 0.451652 0.475087 0.498117 0.454942 0.454962 -0.856944 0.446193 -0.887702 0.494458 0.453734 0.502432 -0.868578 0.461502 -0.859613 0.468942 -0.834174 0.455029 -0.936089 0.472498 0.488679 -0.863582 0.446287 0.463587 -0.890417 0.481200 0.457585 0.457419 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 8.8872 0.5483 0.5249 0.5019 0.5451 0.5450 8.8569 0.5538 8.8877 0.5055 0.5463 0.4976 8.8686 0.5385 8.8596 0.5311 8.8342 0.5450 8.9361 0.5275 0.5113 8.8636 0.5537 0.5364 8.8904 0.5188 0.5424 0.5426 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 -0.8872 0.4517 0.4751 0.4981 0.4549 0.4550 -0.8569 0.4462 -0.8877 0.4945 0.4537 0.5024 -0.8686 0.4615 -0.8596 0.4689 -0.8342 0.4550 -0.9361 0.4725 0.4887 -0.8636 0.4463 0.4636 -0.8904 0.4812 0.4576 0.4574 1.6947 0.7802 0.7964 0.7791 0.7777 0.7758 1.6922 0.7939 1.6942 0.7832 0.8071 0.7713 1.6985 0.8010 1.7040 0.7957 1.7081 0.7759 1.6647 0.7988 0.7883 1.6859 0.7845 0.8009 1.6782 0.7935 0.7753 0.7757 1.6947 0.7802 0.7964 0.7791 0.7777 0.7758 1.6922 0.7939 1.6942 0.7832 0.8071 0.7713 1.6985 0.8010 1.7040 0.7957 1.7081 0.7759 1.6647 0.7988 0.7883 1.6859 0.7845 0.8009 1.6782 0.7935 0.7753 0.7757 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7772 0.6135 0.1482 0.1180 0.1787 0.5539 0.2243 0.7753 0.7748 0.7683 0.7132 0.5599 0.5185 0.2198 0.2503 0.6883 0.1136 0.1080 0.6795 0.7724 0.7746 0.1482 0.6461 0.6362 0.7829 0.6817 0.1939 0.5962 0.7719 0 1 0 2 0 19 0 23 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 15 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010416131 -686.865481168432 -0.35069 0.64197 0.29127 -1.24069 0.02239 -1.21830 0.90509 -0.23287 0.67222 1.42161 3.61344 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:-2.3173,-.3797,-.1511;-3.1668,-.6392,.2157;-2.1133,.5358,.1846;2.173,.6143,-.0411;.2654,.6562,3.4891;.6934,-4.458,-.1619;-1.4518,1.9339,.7106;-.9693,2.4145,.0318;1.6761,.0495,-.7363;1.0501,-.58,-.2303;-.8257,1.7682,1.4316;1.1135,.6782,-1.3516;.4501,.7282,2.5495;.302,-.1494,2.1521;2.66,1.4714,1.1014;2.0359,1.3415,1.8396;.356,-4.0002,.6112;.4472,-4.606,1.3499;.074,-1.3431,.6844;-.8496,-1.1716,.3893;.2039,-2.3201,.6997;-1.7433,.0635,-2.812;-2.4651,.3533,-3.3735;-2.1305,-.2086,-1.9591;.2405,1.5588,-2.0983;-.5333,1.0451,-2.4751;.6644,2.0245,-2.825;3.5529,1.3765,1.4407; 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 612.9602630285 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 2.452e-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 0.038 sec Total time needed 0.054 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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66.6455 67.7908 68.3357 68.8145 69.1376 69.4347 69.6269 69.9852 71.7329 72.4515 72.7603 74.5226 75.5965 682.6766 684.4124 685.1424 687.8107 688.4814 690.1661 691.7279 692.4916 694.3866 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 -0.887118 0.451543 0.474974 0.498204 0.454965 0.455046 -0.856588 0.446447 -0.887678 0.494640 0.453228 0.502270 -0.868550 0.461346 -0.859882 0.469289 -0.834181 0.455033 -0.936130 0.472174 0.488797 -0.863674 0.446312 0.463706 -0.890426 0.481402 0.457446 0.457405 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 8.8871 0.5485 0.5250 0.5018 0.5450 0.5450 8.8566 0.5536 8.8877 0.5054 0.5468 0.4977 8.8686 0.5387 8.8599 0.5307 8.8342 0.5450 8.9361 0.5278 0.5112 8.8637 0.5537 0.5363 8.8904 0.5186 0.5426 0.5426 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 -0.8871 0.4515 0.4750 0.4982 0.4550 0.4550 -0.8566 0.4464 -0.8877 0.4946 0.4532 0.5023 -0.8686 0.4613 -0.8599 0.4693 -0.8342 0.4550 -0.9361 0.4722 0.4888 -0.8637 0.4463 0.4637 -0.8904 0.4814 0.4574 0.4574 1.6947 0.7803 0.7965 0.7791 0.7776 0.7757 1.6926 0.7937 1.6942 0.7829 0.8075 0.7715 1.6983 0.8012 1.7038 0.7953 1.7082 0.7759 1.6644 0.7991 0.7882 1.6856 0.7845 0.8008 1.6783 0.7932 0.7754 0.7757 1.6947 0.7803 0.7965 0.7791 0.7776 0.7757 1.6926 0.7937 1.6942 0.7829 0.8075 0.7715 1.6983 0.8012 1.7038 0.7953 1.7082 0.7759 1.6644 0.7991 0.7882 1.6856 0.7845 0.8008 1.6783 0.7932 0.7754 0.7757 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7773 0.6136 0.1483 0.1178 0.1787 0.5537 0.2243 0.7753 0.7747 0.7681 0.7138 0.5599 0.5188 0.2196 0.2502 0.6886 0.1135 0.1079 0.6792 0.7724 0.7746 0.1483 0.6464 0.6360 0.7829 0.6817 0.1937 0.5962 0.7720 0 1 0 2 0 19 0 23 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 15 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010412353 -686.865495880097 -0.35924 0.64345 0.28422 -1.23996 0.02231 -1.21764 0.91248 -0.23359 0.67889 1.42279 3.61644 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:-2.3173,-.3803,-.1502;-3.1666,-.6389,.2169;-2.1138,.536,.1831;2.1721,.6172,-.0424;.2673,.6552,3.4897;.6935,-4.4619,-.1581;-1.453,1.9341,.7102;-.971,2.4146,.0307;1.6769,.0502,-.7372;1.0521,-.5805,-.2311;-.8267,1.7699,1.4309;1.113,.6763,-1.3533;.4508,.7276,2.5497;.3009,-.1493,2.1521;2.6599,1.4708,1.1023;2.0348,1.3404,1.8397;.356,-4.0017,.6133;.4463,-4.6052,1.3536;.076,-1.3444,.6823;-.8468,-1.1714,.3861;.2047,-2.3214,.6964;-1.7435,.0651,-2.8125;-2.466,.3557,-3.3732;-2.1298,-.2078,-1.9594;.2397,1.5601,-2.0975;-.5333,1.0458,-2.4745;.6633,2.0261,-2.824;3.5528,1.3753,1.4423; 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 612.8863209339 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 2.453e-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 0.096 sec Total time needed 0.404 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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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 -0.8871 0.4516 0.4749 0.4984 0.4550 0.4550 -0.8564 0.4465 -0.8877 0.4947 0.4532 0.5021 -0.8685 0.4614 -0.8601 0.4693 -0.8341 0.4550 -0.9361 0.4721 0.4888 -0.8637 0.4464 0.4636 -0.8904 0.4813 0.4574 0.4574 1.6947 0.7803 0.7966 0.7789 0.7776 0.7757 1.6927 0.7937 1.6942 0.7829 0.8074 0.7718 1.6983 0.8011 1.7036 0.7953 1.7082 0.7759 1.6644 0.7991 0.7882 1.6856 0.7845 0.8009 1.6784 0.7932 0.7754 0.7757 1.6947 0.7803 0.7966 0.7789 0.7776 0.7757 1.6927 0.7937 1.6942 0.7829 0.8074 0.7718 1.6983 0.8011 1.7036 0.7953 1.7082 0.7759 1.6644 0.7991 0.7882 1.6856 0.7845 0.8009 1.6784 0.7932 0.7754 0.7757 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7773 0.6138 0.1481 0.1178 0.1786 0.5535 0.2243 0.7753 0.7747 0.7680 0.7142 0.5597 0.5192 0.2198 0.2501 0.6889 0.1138 0.1076 0.6789 0.7724 0.7746 0.1484 0.6466 0.6360 0.7828 0.6819 0.1936 0.5963 0.7721 0 1 0 2 0 19 0 23 2 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 15 13 18 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010410223 -686.865497879137 -0.36249 0.64377 0.28128 -1.23761 0.02161 -1.21601 0.91021 -0.23173 0.67848 1.42061 3.61090 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:-2.3173,-.3803,-.1502;-3.1666,-.6389,.2169;-2.1138,.536,.1831;2.1721,.6172,-.0424;.2673,.6552,3.4897;.6935,-4.4619,-.1581;-1.453,1.9341,.7102;-.971,2.4146,.0307;1.6769,.0502,-.7372;1.0521,-.5805,-.2311;-.8267,1.7699,1.4309;1.113,.6763,-1.3533;.4508,.7276,2.5497;.3009,-.1493,2.1521;2.6599,1.4708,1.1023;2.0348,1.3404,1.8397;.356,-4.0017,.6133;.4463,-4.6052,1.3536;.076,-1.3444,.6823;-.8468,-1.1714,.3861;.2047,-2.3214,.6964;-1.7435,.0651,-2.8125;-2.466,.3557,-3.3732;-2.1298,-.2078,-1.9594;.2397,1.5601,-2.0975;-.5333,1.0458,-2.4745;.6633,2.0261,-2.824;3.5528,1.3753,1.4423; 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 612.8863209339 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 2.453e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.023 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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