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:-1.9591,-.9948,.1402;-2.122,-.2727,-.5054;-2.787,-1.468,.2535;2.0486,1.2834,1.4678;-3.5992,.658,-4.5211;1.8923,-2.6586,2.479;-2.0158,1.0623,-1.6314;-2.3931,1.8991,-1.347;1.1384,1.6395,1.1595;.4263,1.1032,1.6731;-2.2976,.9332,-2.5682;1.0217,1.4083,.157;-2.7031,.7154,-4.1816;-2.1681,1.0825,-4.8895;3.2454,.456,1.8825;2.9112,-.4423,2.0668;1.6749,-1.8147,2.0762;1.3982,-1.998,1.1576;-.5024,.1062,2.3337;-1.1536,-.2521,1.7067;.0558,-.6432,2.5896;.5541,-1.9366,-.4653;-.4003,-1.8027,-.3012;.6383,-2.6727,-1.0763;.7688,.895,-1.2086;-.1535,1.0466,-1.4835;.8908,-.0668,-1.1981;3.7815,.7356,2.6284; 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 601.9380093816 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 2.686e-02 Time for diagonalization 0.026 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.040 sec Total time needed 0.284 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:-1.9591,-.9948,.1402;-2.122,-.2727,-.5054;-2.787,-1.468,.2535;2.0486,1.2834,1.4678;-3.5992,.658,-4.5211;1.8923,-2.6586,2.479;-2.0158,1.0623,-1.6314;-2.3931,1.8991,-1.347;1.1384,1.6395,1.1595;.4263,1.1032,1.6731;-2.2976,.9332,-2.5682;1.0217,1.4083,.157;-2.7031,.7154,-4.1816;-2.1681,1.0825,-4.8895;3.2454,.456,1.8825;2.9112,-.4423,2.0668;1.6749,-1.8147,2.0762;1.3982,-1.998,1.1576;-.5024,.1062,2.3337;-1.1536,-.2521,1.7067;.0558,-.6432,2.5896;.5541,-1.9366,-.4653;-.4003,-1.8027,-.3012;.6383,-2.6727,-1.0763;.7688,.895,-1.2086;-.1535,1.0466,-1.4835;.8908,-.0668,-1.1981;3.7815,.7356,2.6284; -686.93326515 601.93800938 -1288.87127453 -2133.35821204 844.48693752 -1369.64660893 682.71334379 2.00618110 45.000046209946 45.000046209946 90.000092419891 -45.136009227611 -4.022861886075 -49.158871113687 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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-19.8219 -19.7374 -19.6255 -17.3183 -17.0413 -16.6837 -16.3588 -16.0129 -15.9466 -15.6421 -15.4619 -15.0859 -14.2756 -14.2400 -14.1449 -14.1336 -13.8984 -13.7983 -13.6351 -13.5889 -1.1848 -0.4484 0.1238 0.5684 0.7820 1.1230 1.7686 2.1125 2.2646 3.5157 3.7307 4.0350 4.2534 4.6896 4.9419 5.1890 5.8422 6.4619 6.7663 17.2202 17.9956 18.0936 19.2106 19.2491 19.5439 19.8930 20.0380 20.3050 20.7217 20.9312 21.4720 22.1987 22.2263 22.6191 22.6958 22.9273 23.0379 23.4683 23.7448 23.9074 24.1471 24.8047 25.3440 25.6478 25.7800 26.3034 26.4663 27.0558 27.3670 27.8445 28.1255 28.4139 28.5321 28.7772 29.3136 29.4759 29.8993 30.4213 31.3743 31.9355 32.8064 32.9893 33.9192 34.6304 34.9129 42.2883 43.0818 43.4193 43.6276 44.2089 44.3399 44.4110 44.4885 44.5246 44.6117 44.6285 44.6615 44.7441 44.8053 44.8404 44.8792 44.9089 44.9519 44.9894 45.2094 45.2634 45.3060 46.1213 46.3037 46.4953 46.8944 47.5754 48.4220 49.0945 49.3085 49.8381 50.3280 50.4981 50.7936 50.8741 61.6053 63.3654 63.7003 64.1936 64.4227 65.0522 65.4262 66.0164 68.5770 68.6532 68.7857 69.4076 69.7154 70.1483 70.2853 70.6738 71.9682 74.6794 75.2640 682.3398 684.0022 686.0210 687.4982 689.4075 689.5897 690.5118 691.3691 694.3784 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 -0.880833 0.473292 0.453119 0.499250 0.456271 0.449071 -0.885908 0.452466 -0.879596 0.489955 0.485726 0.497863 -0.833848 0.456801 -0.859086 0.466219 -0.876122 0.462766 -0.868818 0.456655 0.452743 -0.872036 0.462097 0.450110 -0.875232 0.459282 0.451897 0.455895 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 8.8808 0.5267 0.5469 0.5007 0.5437 0.5509 8.8859 0.5475 8.8796 0.5100 0.5143 0.5021 8.8338 0.5432 8.8591 0.5338 8.8761 0.5372 8.8688 0.5433 0.5473 8.8720 0.5379 0.5499 8.8752 0.5407 0.5481 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 -0.8808 0.4733 0.4531 0.4993 0.4563 0.4491 -0.8859 0.4525 -0.8796 0.4900 0.4857 0.4979 -0.8338 0.4568 -0.8591 0.4662 -0.8761 0.4628 -0.8688 0.4567 0.4527 -0.8720 0.4621 0.4501 -0.8752 0.4593 0.4519 0.4559 1.6941 0.7956 0.7788 0.7779 0.7748 0.7825 1.6980 0.7783 1.7098 0.7880 0.7871 0.7775 1.7092 0.7742 1.7031 0.7992 1.6857 0.8036 1.7006 0.8083 0.8056 1.6932 0.8041 0.7812 1.6934 0.8073 0.8086 0.7768 1.6941 0.7956 0.7788 0.7779 0.7748 0.7825 1.6980 0.7783 1.7098 0.7880 0.7871 0.7775 1.7092 0.7742 1.7031 0.7992 1.6857 0.8036 1.7006 0.8083 0.8056 1.6932 0.8041 0.7812 1.6934 0.8073 0.8086 0.7768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6538 0.7766 0.1055 0.1255 0.1370 0.5560 0.2212 0.7739 0.7805 0.7764 0.6341 0.1146 0.5521 0.5376 0.2325 0.1505 0.2388 0.7735 0.6795 0.7739 0.1166 0.6784 0.1216 0.7005 0.7234 0.6730 0.7794 0.6902 0.7181 0 1 0 2 0 19 0 22 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 14 15 14 27 15 16 16 17 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010326571 -686.865812170951 -2.01377 0.41730 -1.59647 -1.98383 0.72022 -1.26361 -1.59904 0.18764 -1.41140 2.47740 6.29704 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:-1.9592,-.9944,.1399;-2.122,-.2728,-.5059;-2.7872,-1.4679,.2537;2.0497,1.2832,1.466;-3.5987,.6551,-4.5206;1.8911,-2.6587,2.4787;-2.0166,1.0617,-1.6324;-2.392,1.8993,-1.3465;1.1388,1.6393,1.1596;.4276,1.1028,1.6743;-2.2985,.9352,-2.5692;1.0206,1.4086,.1572;-2.7027,.7145,-4.1816;-2.169,1.0832,-4.8892;3.2457,.4559,1.8834;2.9121,-.4427,2.0671;1.6755,-1.8145,2.0754;1.3983,-1.998,1.157;-.5027,.1063,2.3334;-1.1536,-.2519,1.706;.0551,-.6433,2.5895;.5537,-1.936,-.4658;-.4005,-1.8035,-.3;.6381,-2.6724,-1.0765;.7692,.8955,-1.2087;-.1533,1.0478,-1.4819;.8906,-.0665,-1.1979;3.7813,.7358,2.6295; 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 601.9371048269 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 2.684e-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:-1.9592,-.9944,.1399;-2.122,-.2728,-.5059;-2.7872,-1.4679,.2537;2.0497,1.2832,1.466;-3.5987,.6551,-4.5206;1.8911,-2.6587,2.4787;-2.0166,1.0617,-1.6324;-2.392,1.8993,-1.3465;1.1388,1.6393,1.1596;.4276,1.1028,1.6743;-2.2985,.9352,-2.5692;1.0206,1.4086,.1572;-2.7027,.7145,-4.1816;-2.169,1.0832,-4.8892;3.2457,.4559,1.8834;2.9121,-.4427,2.0671;1.6755,-1.8145,2.0754;1.3983,-1.998,1.157;-.5027,.1063,2.3334;-1.1536,-.2519,1.706;.0551,-.6433,2.5895;.5537,-1.936,-.4658;-.4005,-1.8035,-.3;.6381,-2.6724,-1.0765;.7692,.8955,-1.2087;-.1533,1.0478,-1.4819;.8906,-.0665,-1.1979;3.7813,.7358,2.6295; -686.93326961 601.93710483 -1288.87037444 -2133.35655458 844.48618014 -1369.64729424 682.71402463 2.00618011 45.000045698766 45.000045698766 90.000091397532 -45.136073240217 -4.022870471214 -49.158943711431 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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64.4186 65.0537 65.4217 66.0078 68.5776 68.6648 68.7859 69.4046 69.7181 70.1498 70.2874 70.6796 71.9986 74.6812 75.2699 682.3416 684.0034 686.0226 687.4980 689.4137 689.5871 690.5127 691.3746 694.3802 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 -0.880893 0.473398 0.453118 0.499354 0.456273 0.449034 -0.885937 0.452319 -0.879642 0.489996 0.485758 0.497729 -0.833760 0.456811 -0.859186 0.466296 -0.876120 0.462708 -0.868790 0.456658 0.452669 -0.872005 0.462125 0.450131 -0.875118 0.459179 0.451985 0.455910 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 8.8809 0.5266 0.5469 0.5006 0.5437 0.5510 8.8859 0.5477 8.8796 0.5100 0.5142 0.5023 8.8338 0.5432 8.8592 0.5337 8.8761 0.5373 8.8688 0.5433 0.5473 8.8720 0.5379 0.5499 8.8751 0.5408 0.5480 0.5441 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.7766 0.6339 0.1146 0.5521 0.5375 0.2324 0.1507 0.2391 0.7735 0.6795 0.7738 0.1165 0.6785 0.1216 0.7004 0.7235 0.6731 0.7794 0.6904 0.7180 0 1 0 2 0 19 0 22 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 14 15 14 27 15 16 16 17 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010326330 -686.865821058900 -2.01514 0.41753 -1.59760 -1.98338 0.71951 -1.26387 -1.59376 0.18608 -1.40768 2.47614 6.29385 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:-1.9594,-.994,.1402;-2.1219,-.2729,-.5063;-2.7874,-1.4676,.2539;2.0493,1.2832,1.4678;-3.5983,.6532,-4.5201;1.891,-2.6589,2.4784;-2.0165,1.0623,-1.6322;-2.3929,1.8996,-1.3469;1.1389,1.6391,1.1596;.4268,1.103,1.6734;-2.2985,.9345,-2.5689;1.0224,1.4076,.1572;-2.7025,.7146,-4.1812;-2.1693,1.0837,-4.889;3.2458,.4559,1.8835;2.9124,-.4428,2.0671;1.6754,-1.8146,2.0754;1.3988,-1.9976,1.1567;-.5029,.1064,2.3334;-1.1538,-.2519,1.7061;.055,-.6431,2.5895;.5535,-1.9363,-.4655;-.4009,-1.8027,-.3014;.6381,-2.6722,-1.0769;.7693,.8955,-1.2087;-.1531,1.0481,-1.482;.8904,-.0665,-1.1981;3.7817,.7357,2.6295; 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 601.9334069838 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 2.684e-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 0.058 sec Total time needed 0.065 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 143.9946 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:-1.9594,-.994,.1402;-2.1219,-.2729,-.5063;-2.7874,-1.4676,.2539;2.0493,1.2832,1.4678;-3.5983,.6532,-4.5201;1.891,-2.6589,2.4784;-2.0165,1.0623,-1.6322;-2.3929,1.8996,-1.3469;1.1389,1.6391,1.1596;.4268,1.103,1.6734;-2.2985,.9345,-2.5689;1.0224,1.4076,.1572;-2.7025,.7146,-4.1812;-2.1693,1.0837,-4.889;3.2458,.4559,1.8835;2.9124,-.4428,2.0671;1.6754,-1.8146,2.0754;1.3988,-1.9976,1.1567;-.5029,.1064,2.3334;-1.1538,-.2519,1.7061;.055,-.6431,2.5895;.5535,-1.9363,-.4655;-.4009,-1.8027,-.3014;.6381,-2.6722,-1.0769;.7693,.8955,-1.2087;-.1531,1.0481,-1.482;.8904,-.0665,-1.1981;3.7817,.7357,2.6295; -686.93326604 601.93340698 -1288.86667302 -2133.34942462 844.48275160 -1369.64744073 682.71417469 2.00617988 45.000046052798 45.000046052798 90.000092105596 -45.136080074539 -4.022867964760 -49.158948039299 0 1 2 3 4 5 6 7 8 9 10 11 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64.1895 64.4171 65.0509 65.4230 66.0080 68.5774 68.6633 68.7856 69.4082 69.7175 70.1479 70.2887 70.6784 71.9996 74.6774 75.2717 682.3402 684.0037 686.0207 687.4990 689.4126 689.5882 690.5137 691.3740 694.3806 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 -0.880867 0.473361 0.453124 0.499314 0.456296 0.449027 -0.885932 0.452342 -0.879625 0.489977 0.485737 0.497775 -0.833836 0.456862 -0.859164 0.466284 -0.876127 0.462734 -0.868807 0.456687 0.452672 -0.872027 0.462119 0.450129 -0.875097 0.459204 0.451927 0.455912 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 8.8809 0.5266 0.5469 0.5007 0.5437 0.5510 8.8859 0.5477 8.8796 0.5100 0.5143 0.5022 8.8338 0.5431 8.8592 0.5337 8.8761 0.5373 8.8688 0.5433 0.5473 8.8720 0.5379 0.5499 8.8751 0.5408 0.5481 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 -0.8809 0.4734 0.4531 0.4993 0.4563 0.4490 -0.8859 0.4523 -0.8796 0.4900 0.4857 0.4978 -0.8338 0.4569 -0.8592 0.4663 -0.8761 0.4627 -0.8688 0.4567 0.4527 -0.8720 0.4621 0.4501 -0.8751 0.4592 0.4519 0.4559 1.6940 0.7956 0.7788 0.7779 0.7747 0.7825 1.6978 0.7784 1.7098 0.7880 0.7871 0.7776 1.7093 0.7741 1.7030 0.7991 1.6856 0.8036 1.7006 0.8083 0.8056 1.6932 0.8041 0.7812 1.6936 0.8074 0.8086 0.7768 1.6940 0.7956 0.7788 0.7779 0.7747 0.7825 1.6978 0.7784 1.7098 0.7880 0.7871 0.7776 1.7093 0.7741 1.7030 0.7991 1.6856 0.8036 1.7006 0.8083 0.8056 1.6932 0.8041 0.7812 1.6936 0.8074 0.8086 0.7768 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6537 0.7766 0.1057 0.1254 0.1370 0.5561 0.2211 0.7739 0.7806 0.7765 0.6339 0.1146 0.5521 0.5375 0.2324 0.1507 0.2390 0.7734 0.6795 0.7738 0.1165 0.6785 0.1216 0.7003 0.7235 0.6730 0.7794 0.6904 0.7181 0 1 0 2 0 19 0 22 1 6 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 14 15 14 27 15 16 16 17 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010326133 -686.865821699056 -2.01503 0.41749 -1.59754 -1.98522 0.71973 -1.26549 -1.59706 0.18623 -1.41083 2.47872 6.30040 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:-1.9594,-.994,.1402;-2.1219,-.2729,-.5063;-2.7874,-1.4676,.2539;2.0493,1.2832,1.4678;-3.5983,.6532,-4.5201;1.891,-2.6589,2.4784;-2.0165,1.0623,-1.6322;-2.3929,1.8996,-1.3469;1.1389,1.6391,1.1596;.4268,1.103,1.6734;-2.2985,.9345,-2.5689;1.0224,1.4076,.1572;-2.7025,.7146,-4.1812;-2.1693,1.0837,-4.889;3.2458,.4559,1.8835;2.9124,-.4428,2.0671;1.6754,-1.8146,2.0754;1.3988,-1.9976,1.1567;-.5029,.1064,2.3334;-1.1538,-.2519,1.7061;.055,-.6431,2.5895;.5535,-1.9363,-.4655;-.4009,-1.8027,-.3014;.6381,-2.6722,-1.0769;.7693,.8955,-1.2087;-.1531,1.0481,-1.482;.8904,-.0665,-1.1981;3.7817,.7357,2.6295; 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 601.9334069838 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 2.684e-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 0.012 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 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