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:-1.9275,1.2032,.4363;-2.2128,.4264,-.0816;-2.6926,1.7748,.536;3.0575,1.7826,.7238;-1.9841,-1.7545,.1948;-1.2403,-.0512,1.9021;-4.0764,-2.745,-1.8433;-4.8628,-2.3918,-2.2625;2.1122,1.5224,.9243;1.9932,.4782,1.0254;-3.9974,-3.6568,-2.1316;1.4559,1.7999,.1626;-2.1046,-1.3298,-.6628;-2.8202,-1.8197,-1.1238;4.5702,2.1948,.385;5.2822,1.8243,.913;-.9011,-.9327,2.1168;-1.1013,-1.091,3.0423;1.6382,-.898,1.0126;.8249,-1.0216,1.5425;1.3757,-1.1067,.0968;.4486,-.8887,-1.5427;-.4826,-1.1354,-1.3673;.7212,-1.3589,-2.334;.4273,1.929,-.8646;.4791,1.1238,-1.4049;-.4466,1.876,-.4309;4.7777,3.1249,.2625; 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 585.5201363799 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 2.617e-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 0.027 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:-1.9275,1.2032,.4363;-2.2128,.4264,-.0816;-2.6926,1.7748,.536;3.0575,1.7826,.7238;-1.9841,-1.7545,.1948;-1.2403,-.0512,1.9021;-4.0764,-2.745,-1.8433;-4.8628,-2.3918,-2.2625;2.1122,1.5224,.9243;1.9932,.4782,1.0254;-3.9974,-3.6568,-2.1316;1.4559,1.7999,.1626;-2.1046,-1.3298,-.6628;-2.8202,-1.8197,-1.1238;4.5702,2.1948,.385;5.2822,1.8243,.913;-.9011,-.9327,2.1168;-1.1013,-1.091,3.0423;1.6382,-.898,1.0126;.8249,-1.0216,1.5425;1.3757,-1.1067,.0968;.4486,-.8887,-1.5427;-.4826,-1.1354,-1.3673;.7212,-1.3589,-2.334;.4273,1.929,-.8646;.4791,1.1238,-1.4049;-.4466,1.876,-.4309;4.7777,3.1249,.2625; -686.92765522 585.52013638 -1272.44779160 -2101.24762144 828.79982983 -1369.64576221 682.71810699 2.00616587 44.999938509420 44.999938509420 89.999877018840 -45.135992825966 -4.020376668512 -49.156369494478 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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-19.6379 -19.4843 -19.3707 -17.0681 -16.7725 -16.3847 -16.3344 -15.7974 -15.5697 -15.4077 -15.1902 -14.8373 -14.1513 -13.9961 -13.8867 -13.7518 -13.7250 -13.6312 -13.4768 -13.4281 -0.8961 -0.0987 0.0704 0.5499 0.8315 1.7318 2.1807 2.2838 2.3526 2.7950 3.5352 3.8948 4.1456 4.7480 5.2055 5.3673 5.9818 6.8519 6.9802 17.2623 17.7274 18.2935 19.2352 19.6927 19.8234 20.0854 20.4492 20.8182 21.0210 21.3782 21.4336 22.2111 22.3908 22.5249 22.6212 22.7895 23.2549 23.4135 23.5227 23.7517 24.4001 25.1176 25.2268 25.7259 26.2780 26.5108 26.7309 27.0018 27.5108 27.9472 28.0471 28.4335 28.6269 28.9160 29.2749 29.5733 30.1619 30.6656 31.4038 31.9514 32.9802 33.1264 33.8644 34.6208 34.8649 42.4793 43.5663 43.8189 43.8811 44.3187 44.6466 44.6730 44.7031 44.7270 44.8379 44.8551 44.9161 44.9353 44.9524 44.9956 45.1203 45.1591 45.1720 45.2626 45.3335 45.4880 45.5952 46.0776 46.3651 46.5242 47.0930 47.5261 48.2817 48.9828 49.2961 50.1518 50.4781 50.5469 50.6197 51.3502 61.7300 61.9197 62.5195 63.5011 64.2239 64.6975 65.2016 65.9748 68.7932 68.8517 69.0392 70.0342 70.2359 70.4017 70.5677 70.7884 72.6879 73.8459 76.3285 682.6713 684.3605 684.9461 686.4176 688.4380 689.7033 691.0575 691.4511 694.7645 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 -0.869260 0.460705 0.449718 0.500929 0.450218 0.451307 -0.835562 0.453728 -0.898099 0.496932 0.452936 0.496865 -0.894738 0.484069 -0.824963 0.459924 -0.860495 0.450178 -0.884354 0.466629 0.458619 -0.880253 0.464011 0.446365 -0.874700 0.454009 0.464926 0.460354 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 8.8693 0.5393 0.5503 0.4991 0.5498 0.5487 8.8356 0.5463 8.8981 0.5031 0.5471 0.5031 8.8947 0.5159 8.8250 0.5401 8.8605 0.5498 8.8844 0.5334 0.5414 8.8803 0.5360 0.5536 8.8747 0.5460 0.5351 0.5396 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 -0.8693 0.4607 0.4497 0.5009 0.4502 0.4513 -0.8356 0.4537 -0.8981 0.4969 0.4529 0.4969 -0.8947 0.4841 -0.8250 0.4599 -0.8605 0.4502 -0.8844 0.4666 0.4586 -0.8803 0.4640 0.4464 -0.8747 0.4540 0.4649 0.4604 1.6940 0.8022 0.7818 0.7780 0.7946 0.8058 1.7024 0.7770 1.6791 0.7753 0.7776 0.7772 1.6876 0.7909 1.7314 0.7713 1.6880 0.7813 1.6930 0.8024 0.8081 1.6827 0.8037 0.7847 1.7009 0.8070 0.8024 0.7709 1.6940 0.8022 0.7818 0.7780 0.7946 0.8058 1.7024 0.7770 1.6791 0.7753 0.7776 0.7772 1.6876 0.7909 1.7314 0.7713 1.6880 0.7813 1.6930 0.8024 0.8081 1.6827 0.8037 0.7847 1.7009 0.8070 0.8024 0.7709 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6823 0.7799 0.1187 0.1169 0.5931 0.1797 0.7505 0.7190 0.7759 0.7766 0.1395 0.5025 0.5215 0.2702 0.2537 0.6488 0.1322 0.7704 0.7700 0.7799 0.1241 0.6780 0.6937 0.1126 0.6677 0.7823 0.7159 0.6837 0 1 0 2 0 26 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 16 17 16 19 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.009765280 -686.862628207672 -1.87625 0.99900 -0.87725 -1.06977 0.58202 -0.48775 -0.54068 0.23689 -0.30378 1.04869 2.66555 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:-1.9286,1.2014,.4363;-2.2136,.4263,-.0841;-2.6929,1.7742,.5357;3.0542,1.7864,.7229;-1.9804,-1.7557,.1929;-1.2383,-.0481,1.9018;-4.0763,-2.743,-1.8386;-4.8612,-2.3864,-2.2597;2.1113,1.5204,.9265;1.9974,.4744,1.0185;-3.997,-3.6517,-2.1353;1.4487,1.8021,.1715;-2.1048,-1.3292,-.663;-2.8193,-1.8208,-1.1238;4.5686,2.1955,.3859;5.281,1.8247,.9131;-.901,-.9303,2.116;-1.0984,-1.0876,3.0422;1.6378,-.8997,1.0103;.8249,-1.0209,1.5415;1.3729,-1.1077,.0949;.4465,-.8865,-1.5447;-.4801,-1.1457,-1.3626;.7233,-1.3596,-2.3326;.4284,1.9261,-.8641;.4817,1.1205,-1.4036;-.4474,1.8739,-.4338;4.7764,3.1255,.2631; 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 585.6976684491 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 2.616e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.079 sec Total time needed 0.121 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:-1.9286,1.2014,.4363;-2.2136,.4263,-.0841;-2.6929,1.7742,.5357;3.0542,1.7864,.7229;-1.9804,-1.7557,.1929;-1.2383,-.0481,1.9018;-4.0763,-2.743,-1.8386;-4.8612,-2.3864,-2.2597;2.1113,1.5204,.9265;1.9974,.4744,1.0185;-3.997,-3.6517,-2.1353;1.4487,1.8021,.1715;-2.1048,-1.3292,-.663;-2.8193,-1.8208,-1.1238;4.5686,2.1955,.3859;5.281,1.8247,.9131;-.901,-.9303,2.116;-1.0984,-1.0876,3.0422;1.6378,-.8997,1.0103;.8249,-1.0209,1.5415;1.3729,-1.1077,.0949;.4465,-.8865,-1.5447;-.4801,-1.1457,-1.3626;.7233,-1.3596,-2.3326;.4284,1.9261,-.8641;.4817,1.1205,-1.4036;-.4474,1.8739,-.4338;4.7764,3.1255,.2631; -686.92772208 585.69766845 -1272.62539053 -2101.60206005 828.97666951 -1369.64673068 682.71900859 2.00616463 44.999941868820 44.999941868820 89.999883737639 -45.136094703630 -4.020473928809 -49.156568632439 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 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63.5106 64.2225 64.7137 65.2264 65.9573 68.7978 68.8492 69.0194 70.0328 70.2287 70.4161 70.5565 70.7726 72.7452 73.8423 76.3291 682.6693 684.3583 684.9520 686.4228 688.4435 689.7162 691.0511 691.4718 694.7663 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 -0.869385 0.461039 0.449647 0.500910 0.450178 0.451555 -0.835198 0.453687 -0.898174 0.496958 0.452913 0.496864 -0.894752 0.484131 -0.825031 0.459944 -0.860703 0.450170 -0.884119 0.466521 0.458194 -0.880164 0.463899 0.446455 -0.875079 0.454555 0.464716 0.460269 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 8.8694 0.5390 0.5504 0.4991 0.5498 0.5484 8.8352 0.5463 8.8982 0.5030 0.5471 0.5031 8.8948 0.5159 8.8250 0.5401 8.8607 0.5498 8.8841 0.5335 0.5418 8.8802 0.5361 0.5535 8.8751 0.5454 0.5353 0.5397 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 -0.8694 0.4610 0.4496 0.5009 0.4502 0.4516 -0.8352 0.4537 -0.8982 0.4970 0.4529 0.4969 -0.8948 0.4841 -0.8250 0.4599 -0.8607 0.4502 -0.8841 0.4665 0.4582 -0.8802 0.4639 0.4465 -0.8751 0.4546 0.4647 0.4603 1.6939 0.8018 0.7819 0.7780 0.7946 0.8056 1.7031 0.7770 1.6791 0.7750 0.7776 0.7774 1.6877 0.7909 1.7313 0.7713 1.6879 0.7813 1.6929 0.8026 0.8085 1.6830 0.8038 0.7846 1.7008 0.8066 0.8025 0.7710 1.6939 0.8018 0.7819 0.7780 0.7946 0.8056 1.7031 0.7770 1.6791 0.7750 0.7776 0.7774 1.6877 0.7909 1.7313 0.7713 1.6879 0.7813 1.6929 0.8026 0.8085 1.6830 0.8038 0.7846 1.7008 0.8066 0.8025 0.7710 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6822 0.7799 0.1187 0.1168 0.5933 0.1795 0.7506 0.7187 0.7760 0.7767 0.1401 0.5023 0.5215 0.2701 0.2539 0.6483 0.1328 0.7704 0.7701 0.7799 0.1244 0.6779 0.6937 0.1131 0.6673 0.7822 0.7153 0.6839 0 1 0 2 0 26 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 16 17 16 19 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.009771153 -686.862628410951 -1.86291 0.99296 -0.86995 -1.06903 0.57959 -0.48943 -0.54840 0.23531 -0.31309 1.04613 2.65904 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:-1.9296,1.2005,.4355;-2.2141,.4244,-.0838;-2.6942,1.7729,.5348;3.0538,1.7836,.7246;-1.9799,-1.7557,.194;-1.2382,-.0472,1.9;-4.0763,-2.7414,-1.8353;-4.8599,-2.382,-2.2572;2.1098,1.5207,.9265;1.9934,.4752,1.0236;-3.9969,-3.648,-2.1384;1.4511,1.7988,.1668;-2.1028,-1.3312,-.6631;-2.819,-1.8217,-1.1228;4.5674,2.1964,.3869;5.2806,1.826,.9133;-.899,-.9283,2.1159;-1.0962,-1.0847,3.0423;1.6389,-.8997,1.0094;.8259,-1.0226,1.5399;1.3745,-1.1067,.0935;.4479,-.8899,-1.5435;-.4819,-1.1413,-1.3667;.7243,-1.3609,-2.3327;.4274,1.9242,-.8645;.4797,1.1175,-1.4028;-.4477,1.8727,-.433;4.7746,3.1264,.2638; 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 585.8082362076 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 2.615e-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 0.018 sec Total time needed 0.025 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:-1.9296,1.2005,.4355;-2.2141,.4244,-.0838;-2.6942,1.7729,.5348;3.0538,1.7836,.7246;-1.9799,-1.7557,.194;-1.2382,-.0472,1.9;-4.0763,-2.7414,-1.8353;-4.8599,-2.382,-2.2572;2.1098,1.5207,.9265;1.9934,.4752,1.0236;-3.9969,-3.648,-2.1384;1.4511,1.7988,.1668;-2.1028,-1.3312,-.6631;-2.819,-1.8217,-1.1228;4.5674,2.1964,.3869;5.2806,1.826,.9133;-.899,-.9283,2.1159;-1.0962,-1.0847,3.0423;1.6389,-.8997,1.0094;.8259,-1.0226,1.5399;1.3745,-1.1067,.0935;.4479,-.8899,-1.5435;-.4819,-1.1413,-1.3667;.7243,-1.3609,-2.3327;.4274,1.9242,-.8645;.4797,1.1175,-1.4028;-.4477,1.8727,-.433;4.7746,3.1264,.2638; -686.92777604 585.80823621 -1272.73601224 -2101.81971331 829.08370107 -1369.64791356 682.72013752 2.00616305 44.999939613740 44.999939613740 89.999879227479 -45.136272600860 -4.020544883408 -49.156817484269 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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-19.6422 -19.4867 -19.3703 -17.0729 -16.7794 -16.3840 -16.3384 -15.7960 -15.5710 -15.4078 -15.1917 -14.8352 -14.1463 -13.9968 -13.8958 -13.7533 -13.7223 -13.6374 -13.4765 -13.4291 -0.8937 -0.0968 0.0647 0.5506 0.8344 1.7360 2.1820 2.2883 2.3368 2.8014 3.5468 3.9004 4.1541 4.7494 5.2076 5.3710 6.0012 6.8589 6.9832 17.2596 17.7230 18.2856 19.2276 19.6811 19.8200 20.0762 20.4488 20.8122 21.0257 21.3724 21.4277 22.1965 22.3903 22.5271 22.6135 22.7932 23.2574 23.4076 23.5240 23.7535 24.4025 25.1264 25.2401 25.7223 26.2869 26.5120 26.7389 27.0000 27.5197 27.9524 28.0502 28.4303 28.6406 28.9234 29.2670 29.5625 30.1708 30.6733 31.4144 31.9758 33.0010 33.1196 33.8755 34.6263 34.8576 42.4836 43.5736 43.8163 43.8849 44.3208 44.6493 44.6765 44.7061 44.7314 44.8371 44.8598 44.9135 44.9321 44.9487 44.9935 45.1187 45.1504 45.1673 45.2692 45.3319 45.4833 45.5601 46.0768 46.3704 46.5282 47.0959 47.5278 48.2784 48.9846 49.2967 50.1537 50.4808 50.5469 50.6289 51.3383 61.7374 61.8907 62.5331 63.5099 64.2270 64.7171 65.2281 65.9772 68.8012 68.8536 69.0085 70.0418 70.2317 70.4128 70.5726 70.7885 72.7714 73.8589 76.3461 682.6670 684.3639 684.9518 686.4298 688.4514 689.7230 691.0626 691.4778 694.7752 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 -0.869343 0.460854 0.449729 0.500888 0.450282 0.451520 -0.835063 0.453649 -0.898215 0.496872 0.453020 0.496815 -0.895004 0.484168 -0.825077 0.459896 -0.860808 0.450154 -0.884296 0.466594 0.458521 -0.880299 0.464215 0.446543 -0.874941 0.454275 0.464780 0.460270 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 8.8693 0.5391 0.5503 0.4991 0.5497 0.5485 8.8351 0.5464 8.8982 0.5031 0.5470 0.5032 8.8950 0.5158 8.8251 0.5401 8.8608 0.5498 8.8843 0.5334 0.5415 8.8803 0.5358 0.5535 8.8749 0.5457 0.5352 0.5397 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 -0.8693 0.4609 0.4497 0.5009 0.4503 0.4515 -0.8351 0.4536 -0.8982 0.4969 0.4530 0.4968 -0.8950 0.4842 -0.8251 0.4599 -0.8608 0.4502 -0.8843 0.4666 0.4585 -0.8803 0.4642 0.4465 -0.8749 0.4543 0.4648 0.4603 1.6940 0.8020 0.7818 0.7780 0.7945 0.8057 1.7034 0.7770 1.6790 0.7751 0.7775 0.7773 1.6874 0.7909 1.7311 0.7714 1.6877 0.7813 1.6930 0.8025 0.8083 1.6831 0.8035 0.7846 1.7007 0.8069 0.8025 0.7710 1.6940 0.8020 0.7818 0.7780 0.7945 0.8057 1.7034 0.7770 1.6790 0.7751 0.7775 0.7773 1.6874 0.7909 1.7311 0.7714 1.6877 0.7813 1.6930 0.8025 0.8083 1.6831 0.8035 0.7846 1.7007 0.8069 0.8025 0.7710 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6821 0.7798 0.1186 0.1170 0.5935 0.1794 0.7505 0.7186 0.7760 0.7766 0.1404 0.5020 0.5215 0.2706 0.2538 0.6480 0.1327 0.7704 0.7701 0.7799 0.1243 0.6779 0.6933 0.1132 0.6670 0.7821 0.7153 0.6839 0 1 0 2 0 26 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 16 17 16 19 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.009774986 -686.862645945105 -1.86777 0.99076 -0.87701 -1.06009 0.57630 -0.48379 -0.55666 0.23485 -0.32181 1.05203 2.67404 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:-1.9309,1.2,.434;-2.2152,.4217,-.0822;-2.6963,1.7712,.534;3.052,1.784,.727;-1.9783,-1.7558,.1948;-1.2374,-.0461,1.8974;-4.0769,-2.738,-1.8326;-4.8593,-2.3757,-2.2531;2.1081,1.5195,.9269;1.9938,.4732,1.0222;-3.9973,-3.6428,-2.1421;1.4513,1.7961,.1649;-2.1002,-1.3328,-.6633;-2.8176,-1.8228,-1.1222;4.5657,2.198,.3882;5.2792,1.8276,.9142;-.8968,-.9261,2.1158;-1.0939,-1.0804,3.0426;1.6396,-.9008,1.008;.8266,-1.0221,1.539;1.3742,-1.1074,.0922;.449,-.8912,-1.5438;-.4808,-1.1431,-1.3667;.7261,-1.3625,-2.3326;.4264,1.9214,-.8648;.4785,1.1142,-1.4023;-.4488,1.8709,-.4335;4.7725,3.1281,.2652; 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 585.9403552023 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 2.614e-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 0.213 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:-1.9309,1.2,.434;-2.2152,.4217,-.0822;-2.6963,1.7712,.534;3.052,1.784,.727;-1.9783,-1.7558,.1948;-1.2374,-.0461,1.8974;-4.0769,-2.738,-1.8326;-4.8593,-2.3757,-2.2531;2.1081,1.5195,.9269;1.9938,.4732,1.0222;-3.9973,-3.6428,-2.1421;1.4513,1.7961,.1649;-2.1002,-1.3328,-.6633;-2.8176,-1.8228,-1.1222;4.5657,2.198,.3882;5.2792,1.8276,.9142;-.8968,-.9261,2.1158;-1.0939,-1.0804,3.0426;1.6396,-.9008,1.008;.8266,-1.0221,1.539;1.3742,-1.1074,.0922;.449,-.8912,-1.5438;-.4808,-1.1431,-1.3667;.7261,-1.3625,-2.3326;.4264,1.9214,-.8648;.4785,1.1142,-1.4023;-.4488,1.8709,-.4335;4.7725,3.1281,.2652; -686.92783567 585.94035520 -1272.86819087 -2102.08076440 829.21257352 -1369.64812069 682.72028502 2.00616292 44.999938895255 44.999938895255 89.999877790510 -45.136269826466 -4.020618720995 -49.156888547461 0 1 2 3 4 5 6 7 8 9 10 11 12 13 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64.2411 64.7310 65.2297 65.9832 68.8038 68.8534 69.0040 70.0348 70.2430 70.4111 70.5777 70.7991 72.7837 73.8551 76.3474 682.6635 684.3669 684.9539 686.4346 688.4606 689.7319 691.0741 691.4889 694.7846 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 -0.869368 0.460768 0.449798 0.500760 0.450287 0.451471 -0.834942 0.453710 -0.898179 0.496784 0.453100 0.496715 -0.895114 0.484253 -0.825086 0.459843 -0.860929 0.450229 -0.884321 0.466655 0.458538 -0.880365 0.464401 0.446636 -0.875078 0.454291 0.464902 0.460241 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 8.8694 0.5392 0.5502 0.4992 0.5497 0.5485 8.8349 0.5463 8.8982 0.5032 0.5469 0.5033 8.8951 0.5157 8.8251 0.5402 8.8609 0.5498 8.8843 0.5333 0.5415 8.8804 0.5356 0.5534 8.8751 0.5457 0.5351 0.5398 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.7765 0.1408 0.5017 0.5215 0.2709 0.2539 0.6475 0.1328 0.7705 0.7701 0.7799 0.1244 0.6778 0.6930 0.1135 0.6667 0.7820 0.7150 0.6839 0 1 0 2 0 26 1 12 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 22 14 15 14 27 16 17 16 19 18 19 18 20 20 21 21 22 21 23 24 25 24 26 -0.009779787 -686.862649901863 -1.86846 0.98618 -0.88228 -1.05650 0.57327 -0.48323 -0.55824 0.23360 -0.32464 1.05703 2.68676 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:-1.9309,1.2,.434;-2.2152,.4217,-.0822;-2.6963,1.7712,.534;3.052,1.784,.727;-1.9783,-1.7558,.1948;-1.2374,-.0461,1.8974;-4.0769,-2.738,-1.8326;-4.8593,-2.3757,-2.2531;2.1081,1.5195,.9269;1.9938,.4732,1.0222;-3.9973,-3.6428,-2.1421;1.4513,1.7961,.1649;-2.1002,-1.3328,-.6633;-2.8176,-1.8228,-1.1222;4.5657,2.198,.3882;5.2792,1.8276,.9142;-.8968,-.9261,2.1158;-1.0939,-1.0804,3.0426;1.6396,-.9008,1.008;.8266,-1.0221,1.539;1.3742,-1.1074,.0922;.449,-.8912,-1.5438;-.4808,-1.1431,-1.3667;.7261,-1.3625,-2.3326;.4264,1.9214,-.8648;.4785,1.1142,-1.4023;-.4488,1.8709,-.4335;4.7725,3.1281,.2652; 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 585.9403552023 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 2.614e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 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:-1.9309,1.2,.434;-2.2152,.4217,-.0822;-2.6963,1.7712,.534;3.052,1.784,.727;-1.9783,-1.7558,.1948;-1.2374,-.0461,1.8974;-4.0769,-2.738,-1.8326;-4.8593,-2.3757,-2.2531;2.1081,1.5195,.9269;1.9938,.4732,1.0222;-3.9973,-3.6428,-2.1421;1.4513,1.7961,.1649;-2.1002,-1.3328,-.6633;-2.8176,-1.8228,-1.1222;4.5657,2.198,.3882;5.2792,1.8276,.9142;-.8968,-.9261,2.1158;-1.0939,-1.0804,3.0426;1.6396,-.9008,1.008;.8266,-1.0221,1.539;1.3742,-1.1074,.0922;.449,-.8912,-1.5438;-.4808,-1.1431,-1.3667;.7261,-1.3625,-2.3326;.4264,1.9214,-.8648;.4785,1.1142,-1.4023;-.4488,1.8709,-.4335;4.7725,3.1281,.2652; -686.92783285 585.94035520 -1272.86818806 -2102.08070116 829.21251310 -1369.64793927 682.72010642 2.00616318 44.999938894933 44.999938894933 89.999877789867 -45.136264828454 -4.020618664584 -49.156883493037 0 1 2 3 4 5 6 7 8 9 10 11 12 13 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