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:-2.2896,2.2378,1.1758;-1.8878,2.9377,1.6965;-2.1086,2.4436,.2542;1.9872,1.3015,.1011;-2.8905,-.5692,2.4572;-.4159,-2.2243,-.5887;-1.945,-1.291,-.6638;-2.7356,-1.5957,-1.1175;1.0609,1.3623,.5748;.9137,.521,1.1743;-2.2042,-1.0466,.2572;.3608,1.3263,-.1525;-2.2205,-.3383,1.808;-2.2849,.6368,1.658;3.1197,1.0784,-.7766;3.9966,.9073,-.426;.5215,-2.434,-.4039;.5978,-3.3909,-.3622;.6017,-.7152,1.8766;-.3359,-.6931,2.134;.693,-1.4595,1.2565;1.8919,-.788,-2.2159;1.5058,-1.4768,-1.6461;2.2352,-1.2266,-2.9973;-.691,1.1019,-1.3163;-1.1711,.2549,-1.2259;-.2353,1.0636,-2.1633;2.866,.3488,-1.3874; 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 628.2288726564 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 2.558e-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 0.013 sec Total time needed 0.024 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:-2.2896,2.2378,1.1758;-1.8878,2.9377,1.6965;-2.1086,2.4436,.2542;1.9872,1.3015,.1011;-2.8905,-.5692,2.4572;-.4159,-2.2243,-.5887;-1.945,-1.291,-.6638;-2.7356,-1.5957,-1.1175;1.0609,1.3623,.5748;.9137,.521,1.1743;-2.2042,-1.0466,.2572;.3608,1.3263,-.1525;-2.2205,-.3383,1.808;-2.2849,.6368,1.658;3.1197,1.0784,-.7766;3.9966,.9073,-.426;.5215,-2.434,-.4039;.5978,-3.3909,-.3622;.6017,-.7152,1.8766;-.3359,-.6931,2.134;.693,-1.4595,1.2565;1.8919,-.788,-2.2159;1.5058,-1.4768,-1.6461;2.2352,-1.2266,-2.9973;-.691,1.1019,-1.3163;-1.1711,.2549,-1.2259;-.2353,1.0636,-2.1633;2.866,.3488,-1.3874; -686.93250755 628.22887266 -1315.16138021 -2185.37673450 870.21535429 -1369.64082814 682.70832059 2.00618740 44.999906445073 44.999906445073 89.999812890147 -45.137266463508 -4.024508671087 -49.161775134596 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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65.2077 65.5288 65.6797 65.9560 68.4580 68.6902 68.8770 69.2762 69.3210 69.8952 70.1611 70.7120 71.8028 75.0383 75.1895 682.2613 684.4219 685.7747 686.9414 689.5569 690.0747 690.6493 691.2221 694.4229 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 -0.838558 0.456648 0.457228 0.504052 0.457113 0.466918 -0.883041 0.457465 -0.886940 0.495247 0.474147 0.486434 -0.888833 0.480427 -0.868991 0.456514 -0.872569 0.453085 -0.872383 0.462519 0.457168 -0.879091 0.457966 0.445964 -0.873610 0.463098 0.457921 0.474102 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 8.8386 0.5434 0.5428 0.4959 0.5429 0.5331 8.8830 0.5425 8.8869 0.5048 0.5259 0.5136 8.8888 0.5196 8.8690 0.5435 8.8726 0.5469 8.8724 0.5375 0.5428 8.8791 0.5420 0.5540 8.8736 0.5369 0.5421 0.5259 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 -0.8386 0.4566 0.4572 0.5041 0.4571 0.4669 -0.8830 0.4575 -0.8869 0.4952 0.4741 0.4864 -0.8888 0.4804 -0.8690 0.4565 -0.8726 0.4531 -0.8724 0.4625 0.4572 -0.8791 0.4580 0.4460 -0.8736 0.4631 0.4579 0.4741 1.7084 0.7750 0.7834 0.7707 0.7757 0.7980 1.6973 0.7756 1.6959 0.7802 0.7958 0.7926 1.6946 0.7914 1.6939 0.7769 1.6999 0.7789 1.7036 0.8011 0.8080 1.6604 0.8084 0.7849 1.6953 0.8058 0.7806 0.7960 1.7084 0.7750 0.7834 0.7707 0.7757 0.7980 1.6973 0.7756 1.6959 0.7802 0.7958 0.7926 1.6946 0.7914 1.6939 0.7769 1.6999 0.7789 1.7036 0.8011 0.8080 1.6604 0.8084 0.7849 1.6953 0.8058 0.7806 0.7960 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7738 0.7578 0.1556 0.5240 0.2454 0.7733 0.1245 0.6688 0.7728 0.6356 0.1295 0.5219 0.5854 0.2556 0.1562 0.1992 0.6316 0.7725 0.6444 0.7768 0.1066 0.1163 0.7010 0.6995 0.6890 0.7839 0.1477 0.6725 0.7652 0 1 0 2 0 13 3 8 3 14 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 14 15 14 27 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 27 24 25 24 26 -0.011059423 -686.865886165162 -1.00820 0.36786 -0.64034 -1.97960 0.65935 -1.32026 -0.99421 0.32264 -0.67157 1.61373 4.10178 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:-2.2894,2.2371,1.1764;-1.8897,2.9378,1.6968;-2.1075,2.4429,.2547;1.9862,1.3026,.0999;-2.8903,-.5713,2.4576;-.4165,-2.2257,-.5869;-1.944,-1.2906,-.6637;-2.7349,-1.5935,-1.1179;1.0606,1.3633,.5744;.9151,.5212,1.1733;-2.204,-1.0429,.2563;.3599,1.3267,-.1525;-2.22,-.3391,1.8091;-2.2867,.6358,1.6581;3.1192,1.0777,-.7775;3.9954,.9069,-.4247;.5215,-2.4342,-.4046;.5988,-3.3909,-.3615;.6023,-.7144,1.8763;-.3351,-.6929,2.1345;.6938,-1.459,1.2564;1.8903,-.788,-2.2192;1.509,-1.4766,-1.6457;2.2369,-1.2282,-2.998;-.6908,1.1027,-1.3171;-1.1726,.2568,-1.2258;-.2363,1.0647,-2.165;2.8648,.3439,-1.3833; 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 628.1943384173 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 2.559e-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 0.015 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:-2.2894,2.2371,1.1764;-1.8897,2.9378,1.6968;-2.1075,2.4429,.2547;1.9862,1.3026,.0999;-2.8903,-.5713,2.4576;-.4165,-2.2257,-.5869;-1.944,-1.2906,-.6637;-2.7349,-1.5935,-1.1179;1.0606,1.3633,.5744;.9151,.5212,1.1733;-2.204,-1.0429,.2563;.3599,1.3267,-.1525;-2.22,-.3391,1.8091;-2.2867,.6358,1.6581;3.1192,1.0777,-.7775;3.9954,.9069,-.4247;.5215,-2.4342,-.4046;.5988,-3.3909,-.3615;.6023,-.7144,1.8763;-.3351,-.6929,2.1345;.6938,-1.459,1.2564;1.8903,-.788,-2.2192;1.509,-1.4766,-1.6457;2.2369,-1.2282,-2.998;-.6908,1.1027,-1.3171;-1.1726,.2568,-1.2258;-.2363,1.0647,-2.165;2.8648,.3439,-1.3833; -686.93248597 628.19433842 -1315.12682439 -2185.30705942 870.18023503 -1369.64009216 682.70760619 2.00618842 44.999904615543 44.999904615543 89.999809231087 -45.137128488210 -4.024475124823 -49.161603613033 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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65.2098 65.5290 65.6812 65.9617 68.4685 68.6867 68.8792 69.2736 69.3185 69.9101 70.1497 70.6907 71.7764 75.0351 75.1821 682.2607 684.4208 685.7737 686.9365 689.5538 690.0674 690.6589 691.2251 694.4220 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 -0.838653 0.456724 0.457145 0.503871 0.457151 0.467083 -0.882998 0.457434 -0.886812 0.495196 0.474009 0.486478 -0.888762 0.480453 -0.868747 0.456397 -0.872656 0.452995 -0.872386 0.462661 0.457049 -0.878654 0.457835 0.446034 -0.873792 0.463073 0.458185 0.473687 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 8.8387 0.5433 0.5429 0.4961 0.5428 0.5329 8.8830 0.5426 8.8868 0.5048 0.5260 0.5135 8.8888 0.5195 8.8687 0.5436 8.8727 0.5470 8.8724 0.5373 0.5430 8.8787 0.5422 0.5540 8.8738 0.5369 0.5418 0.5263 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.6355 0.1297 0.5220 0.5853 0.2556 0.1564 0.1993 0.6317 0.7726 0.6443 0.7769 0.1066 0.1160 0.7010 0.6996 0.6893 0.7838 0.1482 0.6724 0.7650 0 1 0 2 0 13 3 8 3 14 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 14 15 14 27 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 27 24 25 24 26 -0.011058188 -686.865877008985 -1.00793 0.36683 -0.64110 -1.98088 0.66001 -1.32087 -0.98254 0.32085 -0.66170 1.61045 4.09344 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:-2.2898,2.2367,1.1764;-1.8912,2.9378,1.697;-2.107,2.4424,.2549;1.9857,1.302,.1004;-2.8907,-.5718,2.4577;-.4156,-2.2251,-.5882;-1.9437,-1.2894,-.6637;-2.7348,-1.5922,-1.1176;1.0598,1.3641,.5741;.9134,.5226,1.1736;-2.2027,-1.0446,.2573;.3597,1.3275,-.1534;-2.2204,-.3396,1.8091;-2.2856,.6356,1.6596;3.1191,1.0768,-.7767;3.9949,.9042,-.4236;.5217,-2.4344,-.4034;.5984,-3.3912,-.361;.6025,-.7137,1.8762;-.3347,-.6927,2.1349;.6943,-1.4583,1.2564;1.8919,-.7892,-2.2189;1.5071,-1.4775,-1.6475;2.238,-1.2291,-2.9982;-.6912,1.1034,-1.3175;-1.1714,.2565,-1.2263;-.2368,1.0666,-2.1655;2.8648,.3454,-1.3855; 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 628.1764791025 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 2.558e-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 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:-2.2898,2.2367,1.1764;-1.8912,2.9378,1.697;-2.107,2.4424,.2549;1.9857,1.302,.1004;-2.8907,-.5718,2.4577;-.4156,-2.2251,-.5882;-1.9437,-1.2894,-.6637;-2.7348,-1.5922,-1.1176;1.0598,1.3641,.5741;.9134,.5226,1.1736;-2.2027,-1.0446,.2573;.3597,1.3275,-.1534;-2.2204,-.3396,1.8091;-2.2856,.6356,1.6596;3.1191,1.0768,-.7767;3.9949,.9042,-.4236;.5217,-2.4344,-.4034;.5984,-3.3912,-.361;.6025,-.7137,1.8762;-.3347,-.6927,2.1349;.6943,-1.4583,1.2564;1.8919,-.7892,-2.2189;1.5071,-1.4775,-1.6475;2.238,-1.2291,-2.9982;-.6912,1.1034,-1.3175;-1.1714,.2565,-1.2263;-.2368,1.0666,-2.1655;2.8648,.3454,-1.3855; -686.93248092 628.17647910 -1315.10896002 -2185.27130538 870.16234535 -1369.63973772 682.70725680 2.00618893 44.999906845384 44.999906845384 89.999813690767 -45.137135831210 -4.024470251583 -49.161606082793 0 1 2 3 4 5 6 7 8 9 10 11 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64.2881 65.2057 65.5298 65.6796 65.9586 68.4622 68.6899 68.8781 69.2764 69.3183 69.8998 70.1579 70.7036 71.7853 75.0352 75.1878 682.2629 684.4220 685.7717 686.9377 689.5492 690.0734 690.6555 691.2223 694.4239 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 -0.838655 0.456666 0.457155 0.503874 0.457145 0.466976 -0.883044 0.457432 -0.886782 0.495186 0.474093 0.486458 -0.888782 0.480445 -0.868851 0.456397 -0.872573 0.453045 -0.872388 0.462588 0.457175 -0.878775 0.457789 0.446022 -0.873757 0.463180 0.458117 0.473863 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 8.8387 0.5433 0.5428 0.4961 0.5429 0.5330 8.8830 0.5426 8.8868 0.5048 0.5259 0.5135 8.8888 0.5196 8.8689 0.5436 8.8726 0.5470 8.8724 0.5374 0.5428 8.8788 0.5422 0.5540 8.8738 0.5368 0.5419 0.5261 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 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0.6690 0.7729 0.6355 0.1298 0.5220 0.5852 0.2556 0.1563 0.1993 0.6317 0.7726 0.6444 0.7769 0.1066 0.1160 0.7011 0.6995 0.6893 0.7838 0.1480 0.6722 0.7651 0 1 0 2 0 13 3 8 3 14 4 12 5 6 5 16 6 7 6 10 6 25 8 9 8 11 9 18 10 12 11 24 12 13 14 15 14 27 16 17 16 20 16 22 18 19 18 20 21 22 21 23 21 27 24 25 24 26 -0.011057208 -686.865880860123 -1.00920 0.36644 -0.64277 -1.98114 0.65948 -1.32166 -0.98616 0.32135 -0.66480 1.61304 4.10002 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:-2.2898,2.2367,1.1764;-1.8912,2.9378,1.697;-2.107,2.4424,.2549;1.9857,1.302,.1004;-2.8907,-.5718,2.4577;-.4156,-2.2251,-.5882;-1.9437,-1.2894,-.6637;-2.7348,-1.5922,-1.1176;1.0598,1.3641,.5741;.9134,.5226,1.1736;-2.2027,-1.0446,.2573;.3597,1.3275,-.1534;-2.2204,-.3396,1.8091;-2.2856,.6356,1.6596;3.1191,1.0768,-.7767;3.9949,.9042,-.4236;.5217,-2.4344,-.4034;.5984,-3.3912,-.361;.6025,-.7137,1.8762;-.3347,-.6927,2.1349;.6943,-1.4583,1.2564;1.8919,-.7892,-2.2189;1.5071,-1.4775,-1.6475;2.238,-1.2291,-2.9982;-.6912,1.1034,-1.3175;-1.1714,.2565,-1.2263;-.2368,1.0666,-2.1655;2.8648,.3454,-1.3855; 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 628.1764791025 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 2.558e-02 Time for diagonalization 0.005 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 0.019 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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