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:-2.7811,.4861,-1.1773;-2.1276,.6679,-1.8622;-3.5913,.9305,-1.4341;1.4475,.9676,.4641;3.9132,-1.9407,-1.1749;.6435,-1.8322,1.4535;-2.7072,1.7615,3.1538;-3.1688,1.2819,3.8444;.6327,1.5055,.103;-.236,1.2069,.6028;-2.5115,2.6315,3.5077;.4885,1.2726,-.8676;3.2342,-1.263,-1.1613;2.4104,-1.6687,-1.4855;2.5209,.1022,.9374;2.899,-.4341,.1856;-.1046,-1.8995,.8546;-.7012,-1.1705,1.0916;-1.451,.598,1.1113;-1.8953,1.0189,1.8848;-2.0895,.5825,.3551;.5925,-1.9102,-1.665;.2882,-1.9747,-.7163;.2168,-2.6606,-2.1336;.0377,.6299,-2.2602;.4694,.9501,-3.057;.2191,-.3395,-2.1917;3.251,.5571,1.3657; 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 610.9580554555 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 2.406e-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 0.039 sec Total time needed 0.047 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:-2.7811,.4861,-1.1773;-2.1276,.6679,-1.8622;-3.5913,.9305,-1.4341;1.4475,.9676,.4641;3.9132,-1.9407,-1.1749;.6435,-1.8322,1.4535;-2.7072,1.7615,3.1538;-3.1688,1.2819,3.8444;.6327,1.5055,.103;-.236,1.2069,.6028;-2.5115,2.6315,3.5077;.4885,1.2726,-.8676;3.2342,-1.263,-1.1613;2.4104,-1.6687,-1.4855;2.5209,.1022,.9374;2.899,-.4341,.1856;-.1046,-1.8995,.8546;-.7012,-1.1705,1.0916;-1.451,.598,1.1113;-1.8953,1.0189,1.8848;-2.0895,.5825,.3551;.5925,-1.9102,-1.665;.2882,-1.9747,-.7163;.2168,-2.6606,-2.1336;.0377,.6299,-2.2602;.4694,.9501,-3.057;.2191,-.3395,-2.1917;3.251,.5571,1.3657; -686.93064154 610.95805546 -1297.88869699 -2151.56133759 853.67264060 -1369.65281912 682.72217758 2.00616424 45.000034552070 45.000034552070 90.000069104139 -45.142653744852 -4.026085573081 -49.168739317933 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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66.0032 66.5328 67.8470 68.8072 68.9608 69.3225 69.7067 69.8290 70.5094 72.1318 72.8191 73.0508 74.2493 75.6979 683.2954 684.2392 685.7100 686.5112 688.6453 691.0705 691.8158 692.3833 694.5679 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 -0.845324 0.450565 0.450744 0.499798 0.447673 0.444048 -0.833020 0.455679 -0.885275 0.500143 0.454411 0.490127 -0.866468 0.460755 -0.887924 0.478785 -0.860291 0.462776 -0.939395 0.491304 0.482084 -0.892611 0.479565 0.455440 -0.883270 0.457637 0.476156 0.455888 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 8.8453 0.5494 0.5493 0.5002 0.5523 0.5560 8.8330 0.5443 8.8853 0.4999 0.5456 0.5099 8.8665 0.5392 8.8879 0.5212 8.8603 0.5372 8.9394 0.5087 0.5179 8.8926 0.5204 0.5446 8.8833 0.5424 0.5238 0.5441 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 -0.8453 0.4506 0.4507 0.4998 0.4477 0.4440 -0.8330 0.4557 -0.8853 0.5001 0.4544 0.4901 -0.8665 0.4608 -0.8879 0.4788 -0.8603 0.4628 -0.9394 0.4913 0.4821 -0.8926 0.4796 0.4554 -0.8833 0.4576 0.4762 0.4559 1.6948 0.7990 0.7805 0.7757 0.7836 0.7915 1.7102 0.7752 1.6973 0.7728 0.7763 0.7884 1.6792 0.8030 1.6779 0.7962 1.6919 0.8006 1.6647 0.7865 0.7897 1.6913 0.7938 0.7769 1.6947 0.7754 0.7950 0.7765 1.6948 0.7990 0.7805 0.7757 0.7836 0.7915 1.7102 0.7752 1.6973 0.7728 0.7763 0.7884 1.6792 0.8030 1.6779 0.7962 1.6919 0.8006 1.6647 0.7865 0.7897 1.6913 0.7938 0.7769 1.6947 0.7754 0.7950 0.7765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7405 0.7793 0.1580 0.5239 0.2475 0.7819 0.7764 0.7741 0.7751 0.1507 0.5213 0.5888 0.2488 0.1972 0.6863 0.1846 0.1146 0.6078 0.7734 0.6983 0.1830 0.1002 0.6306 0.6280 0.6070 0.7744 0.1566 0.7727 0.6338 0 1 0 2 0 20 3 8 3 14 4 12 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 22 17 18 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010431399 -686.865323470812 -0.01659 -0.03613 -0.05272 0.02020 0.49026 0.51046 0.04283 0.22951 0.27234 0.58096 1.47668 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:-2.7815,.4873,-1.1767;-2.1279,.6672,-1.8621;-3.5908,.9336,-1.4338;1.4497,.968,.4593;3.9134,-1.9407,-1.172;.6437,-1.8316,1.4525;-2.708,1.7614,3.1544;-3.169,1.2806,3.8453;.6331,1.5055,.1019;-.233,1.2047,.6044;-2.5116,2.6312,3.5086;.4856,1.2737,-.8685;3.2346,-1.2628,-1.1603;2.4109,-1.6693,-1.4842;2.5205,.1029,.938;2.8984,-.4344,.1867;-.1047,-1.8987,.8535;-.7018,-1.1694,1.0899;-1.4509,.5985,1.1117;-1.8957,1.0189,1.8852;-2.0897,.5807,.3559;.5928,-1.9104,-1.666;.2891,-1.9745,-.7169;.2165,-2.6609,-2.1339;.0372,.6291,-2.2608;.4688,.949,-3.058;.2186,-.3404,-2.1915;3.2511,.5577,1.3664; 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 610.9359582523 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 2.407e-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 0.021 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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65.9891 66.5274 67.8409 68.8076 68.9522 69.3199 69.7044 69.8267 70.5169 72.1303 72.8110 73.0497 74.2444 75.6992 683.2947 684.2378 685.7097 686.5101 688.6502 691.0676 691.8192 692.3822 694.5675 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 -0.845378 0.450540 0.450730 0.499671 0.447671 0.444073 -0.832959 0.455639 -0.885160 0.500242 0.454404 0.490203 -0.866328 0.460731 -0.887788 0.478675 -0.860358 0.462783 -0.939589 0.491304 0.482148 -0.892606 0.479480 0.455498 -0.883368 0.457650 0.476164 0.455927 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 8.8454 0.5495 0.5493 0.5003 0.5523 0.5559 8.8330 0.5444 8.8852 0.4998 0.5456 0.5098 8.8663 0.5393 8.8878 0.5213 8.8604 0.5372 8.9396 0.5087 0.5179 8.8926 0.5205 0.5445 8.8834 0.5424 0.5238 0.5441 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 -0.8454 0.4505 0.4507 0.4997 0.4477 0.4441 -0.8330 0.4556 -0.8852 0.5002 0.4544 0.4902 -0.8663 0.4607 -0.8878 0.4787 -0.8604 0.4628 -0.9396 0.4913 0.4821 -0.8926 0.4795 0.4555 -0.8834 0.4576 0.4762 0.4559 1.6947 0.7990 0.7805 0.7758 0.7836 0.7915 1.7102 0.7752 1.6975 0.7728 0.7763 0.7884 1.6794 0.8030 1.6782 0.7963 1.6919 0.8007 1.6644 0.7865 0.7897 1.6914 0.7939 0.7769 1.6945 0.7754 0.7950 0.7765 1.6947 0.7990 0.7805 0.7758 0.7836 0.7915 1.7102 0.7752 1.6975 0.7728 0.7763 0.7884 1.6794 0.8030 1.6782 0.7963 1.6919 0.8007 1.6644 0.7865 0.7897 1.6914 0.7939 0.7769 1.6945 0.7754 0.7950 0.7765 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7405 0.7793 0.1578 0.5237 0.2478 0.7819 0.7763 0.7741 0.7750 0.1507 0.5218 0.5887 0.2482 0.1973 0.6864 0.1847 0.1145 0.6078 0.7734 0.6981 0.1832 0.1004 0.6306 0.6280 0.6069 0.7743 0.1568 0.7727 0.6336 0 1 0 2 0 20 3 8 3 14 4 12 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 22 17 18 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010431883 -686.865312953822 -0.01420 -0.03438 -0.04858 0.01410 0.49144 0.50554 0.04387 0.22907 0.27294 0.57657 1.46551 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:-2.7819,.4877,-1.1762;-2.1281,.6666,-1.8616;-3.5902,.9362,-1.4332;1.4485,.968,.4614;3.9133,-1.9416,-1.1692;.6438,-1.8312,1.4515;-2.7083,1.7606,3.155;-3.1691,1.2795,3.8459;.6333,1.5055,.1007;-.2339,1.2068,.602;-2.5118,2.6305,3.5091;.4872,1.2716,-.8695;3.2349,-1.2632,-1.1594;2.4116,-1.6697,-1.4841;2.5206,.1034,.938;2.8987,-.433,.186;-.1047,-1.8977,.8526;-.7019,-1.1685,1.0891;-1.4504,.5982,1.112;-1.8949,1.0181,1.8859;-2.0894,.5816,.3564;.5932,-1.9106,-1.6665;.2888,-1.9739,-.7176;.2165,-2.6611,-2.1342;.0365,.6282,-2.2612;.4674,.9482,-3.0588;.2185,-.3413,-2.1919;3.2511,.5582,1.3666; 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 610.9423363690 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 2.407e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.018 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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:-2.7819,.4877,-1.1762;-2.1281,.6666,-1.8616;-3.5902,.9362,-1.4332;1.4485,.968,.4614;3.9133,-1.9416,-1.1692;.6438,-1.8312,1.4515;-2.7083,1.7606,3.155;-3.1691,1.2795,3.8459;.6333,1.5055,.1007;-.2339,1.2068,.602;-2.5118,2.6305,3.5091;.4872,1.2716,-.8695;3.2349,-1.2632,-1.1594;2.4116,-1.6697,-1.4841;2.5206,.1034,.938;2.8987,-.433,.186;-.1047,-1.8977,.8526;-.7019,-1.1685,1.0891;-1.4504,.5982,1.112;-1.8949,1.0181,1.8859;-2.0894,.5816,.3564;.5932,-1.9106,-1.6665;.2888,-1.9739,-.7176;.2165,-2.6611,-2.1342;.0365,.6282,-2.2612;.4674,.9482,-3.0588;.2185,-.3413,-2.1919;3.2511,.5582,1.3666; -686.93065930 610.94233637 -1297.87299567 -2151.52922801 853.65623234 -1369.64782755 682.71716825 2.00617165 45.000035213043 45.000035213043 90.000070426085 -45.142030529617 -4.026052069146 -49.168082598763 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 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-19.7547 -19.6773 -19.5528 -17.6042 -17.0333 -16.8114 -16.1261 -15.9618 -15.6724 -15.4525 -15.2904 -14.8628 -14.3124 -14.2185 -14.0285 -13.9682 -13.9307 -13.6407 -13.5930 -13.5311 -1.0246 -0.0979 0.1054 0.6206 0.9001 1.0545 1.5561 2.3172 2.3720 3.1406 3.4553 3.9816 4.5820 5.0990 5.6552 5.9619 6.0835 6.3682 6.9509 16.7347 17.2669 17.8507 18.9942 19.3933 19.6762 19.7953 19.8519 20.4285 20.7736 20.9112 21.5650 21.8586 22.5183 22.6203 22.6786 22.9805 23.0373 23.3672 23.4320 23.6749 24.1279 24.3075 24.9078 25.2443 25.9748 26.4021 26.9130 27.3136 27.5858 28.1287 28.2666 28.4398 28.9907 29.1407 29.4695 29.7475 29.8988 30.6051 31.2554 31.5349 32.7752 33.4482 33.6372 34.4369 35.1026 42.8599 42.9730 43.1394 43.9551 44.2329 44.3724 44.4351 44.5646 44.6024 44.6318 44.7564 44.7716 44.8650 44.9251 45.0423 45.0969 45.1210 45.1815 45.2027 45.3059 45.3251 45.5364 45.7895 46.1405 46.2590 46.7426 47.4686 48.0679 48.7009 49.2193 49.5432 49.8895 50.1788 50.5410 50.6502 61.8917 62.3407 63.6298 64.4906 65.4736 65.9910 66.5271 67.8455 68.8035 68.9493 69.3175 69.7037 69.8302 70.5091 72.1332 72.8099 73.0482 74.2407 75.6935 683.2944 684.2397 685.7061 686.5089 688.6511 691.0742 691.8217 692.3822 694.5654 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 -0.845331 0.450503 0.450686 0.499780 0.447684 0.444088 -0.832999 0.455659 -0.885129 0.500130 0.454405 0.490172 -0.866285 0.460767 -0.887881 0.478729 -0.860507 0.462876 -0.939464 0.491244 0.482085 -0.892618 0.479494 0.455501 -0.883371 0.457668 0.476188 0.455926 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 8.8453 0.5495 0.5493 0.5002 0.5523 0.5559 8.8330 0.5443 8.8851 0.4999 0.5456 0.5098 8.8663 0.5392 8.8879 0.5213 8.8605 0.5371 8.9395 0.5088 0.5179 8.8926 0.5205 0.5445 8.8834 0.5423 0.5238 0.5441 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 -0.8453 0.4505 0.4507 0.4998 0.4477 0.4441 -0.8330 0.4557 -0.8851 0.5001 0.4544 0.4902 -0.8663 0.4608 -0.8879 0.4787 -0.8605 0.4629 -0.9395 0.4912 0.4821 -0.8926 0.4795 0.4555 -0.8834 0.4577 0.4762 0.4559 1.6947 0.7991 0.7805 0.7757 0.7836 0.7915 1.7101 0.7752 1.6975 0.7730 0.7763 0.7884 1.6795 0.8030 1.6780 0.7962 1.6917 0.8006 1.6647 0.7866 0.7897 1.6914 0.7939 0.7769 1.6946 0.7753 0.7949 0.7765 1.6947 0.7991 0.7805 0.7757 0.7836 0.7915 1.7101 0.7752 1.6975 0.7730 0.7763 0.7884 1.6795 0.8030 1.6780 0.7962 1.6917 0.8006 1.6647 0.7866 0.7897 1.6914 0.7939 0.7769 1.6946 0.7753 0.7949 0.7765 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7405 0.7793 0.1578 0.5236 0.2478 0.7819 0.7763 0.7741 0.7750 0.1507 0.5221 0.5886 0.2481 0.1975 0.6864 0.1847 0.1145 0.6077 0.7733 0.6979 0.1832 0.1006 0.6307 0.6281 0.6068 0.7743 0.1570 0.7727 0.6334 0 1 0 2 0 20 3 8 3 14 4 12 5 16 6 7 6 10 6 19 8 9 8 11 9 18 11 24 12 13 12 15 13 21 14 15 14 27 16 17 16 22 17 18 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010432584 -686.865315717271 -0.01459 -0.03308 -0.04767 0.01612 0.49096 0.50708 0.04611 0.22848 0.27459 0.57862 1.47073 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:-2.7819,.4877,-1.1762;-2.1281,.6666,-1.8616;-3.5902,.9362,-1.4332;1.4485,.968,.4614;3.9133,-1.9416,-1.1692;.6438,-1.8312,1.4515;-2.7083,1.7606,3.155;-3.1691,1.2795,3.8459;.6333,1.5055,.1007;-.2339,1.2068,.602;-2.5118,2.6305,3.5091;.4872,1.2716,-.8695;3.2349,-1.2632,-1.1594;2.4116,-1.6697,-1.4841;2.5206,.1034,.938;2.8987,-.433,.186;-.1047,-1.8977,.8526;-.7019,-1.1685,1.0891;-1.4504,.5982,1.112;-1.8949,1.0181,1.8859;-2.0894,.5816,.3564;.5932,-1.9106,-1.6665;.2888,-1.9739,-.7176;.2165,-2.6611,-2.1342;.0365,.6282,-2.2612;.4674,.9482,-3.0588;.2185,-.3413,-2.1919;3.2511,.5582,1.3666; 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 610.9423363690 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 2.407e-02 Time for diagonalization 0.030 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 0.079 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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