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:-2.3151,-1.2788,-.5713;-2.5504,-.3588,-.2731;-3.1373,-1.7328,-.7757;2.1175,1.1663,.5486;2.0184,-2.7616,-.8938;-.649,-2.7388,1.6899;-2.6365,1.1895,.2483;-2.3057,1.2865,1.1469;1.3126,1.7937,.7376;.7125,1.3531,1.4215;-2.0719,1.7524,-.2969;.7545,1.9412,-.1204;1.6558,-1.9061,-.6479;.9796,-2.0678,.0417;3.1248,.1432,.3197;3.9481,.3612,-.1247;-.45,-1.9677,1.1511;-1.2194,-1.8383,.5346;-.3188,.5359,2.2818;-.2123,.5671,3.2368;-.3489,-.4082,2.0152;-.2111,-.3654,-2.3145;.5138,-.9246,-2.0002;-1.0216,-.7937,-1.9977;-.1658,1.9811,-1.2742;-.0451,2.6821,-1.9219;-.165,1.0973,-1.7606;2.75,-.6695,-.0844; 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 634.2002625069 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 2.499e-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 0.128 sec Total time needed 0.176 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:-2.3151,-1.2788,-.5713;-2.5504,-.3588,-.2731;-3.1373,-1.7328,-.7757;2.1175,1.1663,.5486;2.0184,-2.7616,-.8938;-.649,-2.7388,1.6899;-2.6365,1.1895,.2483;-2.3057,1.2865,1.1469;1.3126,1.7937,.7376;.7125,1.3531,1.4215;-2.0719,1.7524,-.2969;.7545,1.9412,-.1204;1.6558,-1.9061,-.6479;.9796,-2.0678,.0417;3.1248,.1432,.3197;3.9481,.3612,-.1247;-.45,-1.9677,1.1511;-1.2194,-1.8383,.5346;-.3188,.5359,2.2818;-.2123,.5671,3.2368;-.3489,-.4082,2.0152;-.2111,-.3654,-2.3145;.5138,-.9246,-2.0002;-1.0216,-.7937,-1.9977;-.1658,1.9811,-1.2742;-.0451,2.6821,-1.9219;-.165,1.0973,-1.7606;2.75,-.6695,-.0844; -686.94019680 634.20026251 -1321.14045931 -2197.00642233 875.86596303 -1369.62120162 682.68100482 2.00623892 45.000014657813 45.000014657813 90.000029315627 -45.135607376602 -4.027935464786 -49.163542841388 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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65.1583 65.9216 65.9794 66.4770 68.1366 68.5438 68.9836 69.2480 69.7299 70.3472 70.4720 72.2142 72.7582 74.9067 75.1195 682.1676 684.9625 686.6885 686.9638 689.8026 690.1182 691.5415 691.8751 693.7932 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 -0.892217 0.476563 0.455627 0.504741 0.455277 0.454038 -0.844268 0.445247 -0.882384 0.497422 0.451886 0.501072 -0.874159 0.466774 -0.872702 0.460525 -0.885426 0.477415 -0.878226 0.459995 0.469205 -0.872800 0.449688 0.454504 -0.898552 0.462265 0.482752 0.475740 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 8.8922 0.5234 0.5444 0.4953 0.5447 0.5460 8.8443 0.5548 8.8824 0.5026 0.5481 0.4989 8.8742 0.5332 8.8727 0.5395 8.8854 0.5226 8.8782 0.5400 0.5308 8.8728 0.5503 0.5455 8.8986 0.5377 0.5172 0.5243 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.5360 0.1980 0.2339 0.6673 0.1391 0.1292 0.7695 0.6510 0.6165 0.1393 0.7705 0.6569 0.7230 0.7135 0.2095 0.7672 0.5774 0 1 0 2 0 17 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011073711 -686.871097781374 0.06325 0.52988 0.59313 -1.94545 0.69791 -1.24754 0.44003 0.21215 0.65217 1.52757 3.88278 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:-2.3159,-1.2801,-.5678;-2.5497,-.3567,-.2772;-3.1374,-1.7331,-.776;2.1132,1.1656,.5459;2.0176,-2.7617,-.8983;-.6425,-2.738,1.6889;-2.6349,1.1894,.2443;-2.3093,1.2877,1.1446;1.3104,1.7942,.7386;.7119,1.353,1.4238;-2.064,1.7479,-.2983;.7513,1.9449,-.1178;1.6564,-1.9067,-.6496;.9801,-2.0685,.0394;3.1215,.1414,.322;3.9471,.3582,-.1177;-.4473,-1.9663,1.1495;-1.2207,-1.8343,.5389;-.3153,.5357,2.2847;-.2082,.565,3.2395;-.3479,-.4075,2.0154;-.2118,-.3651,-2.3138;.5127,-.9247,-1.9993;-1.022,-.7929,-1.9959;-.165,1.9827,-1.2766;-.0446,2.6819,-1.9259;-.1701,1.0973,-1.7617;2.7478,-.6707,-.0835; 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 634.2684749563 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 2.500e-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 0.020 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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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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65.1871 65.9362 65.9878 66.4885 68.1537 68.5632 69.0020 69.2628 69.7291 70.3586 70.5109 72.2320 72.7519 74.9277 75.1159 682.1693 684.9728 686.6982 686.9661 689.8200 690.1291 691.5536 691.8795 693.7916 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 -0.892574 0.476605 0.455782 0.504569 0.455328 0.454055 -0.844227 0.445282 -0.882365 0.497617 0.451845 0.501339 -0.874270 0.466925 -0.872842 0.460512 -0.885572 0.477688 -0.878460 0.460152 0.469175 -0.872672 0.449875 0.454179 -0.899005 0.462428 0.482790 0.475843 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 8.8926 0.5234 0.5442 0.4954 0.5447 0.5459 8.8442 0.5547 8.8824 0.5024 0.5482 0.4987 8.8743 0.5331 8.8728 0.5395 8.8856 0.5223 8.8785 0.5398 0.5308 8.8727 0.5501 0.5458 8.8990 0.5376 0.5172 0.5242 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.7350 0.5795 0.5367 0.1984 0.2330 0.6670 0.1392 0.1294 0.7695 0.6508 0.6161 0.1395 0.7704 0.6567 0.7227 0.7137 0.2097 0.7670 0.5770 0 1 0 2 0 17 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011076616 -686.871114844932 0.05714 0.52995 0.58710 -1.94495 0.69678 -1.24817 0.43808 0.21414 0.65222 1.52578 3.87823 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-2.317,-1.2802,-.5637;-2.5506,-.3571,-.2703;-3.1371,-1.7337,-.7751;2.108,1.1662,.5495;2.0158,-2.7618,-.9057;-.6335,-2.7359,1.6869;-2.63,1.1907,.2347;-2.317,1.2942,1.1389;1.3059,1.7958,.7403;.7078,1.3554,1.427;-2.0487,1.7427,-.3035;.7495,1.9457,-.1172;1.6557,-1.9074,-.6538;.9799,-2.069,.0355;3.1146,.139,.3254;3.9447,.3538,-.1059;-.4439,-1.9626,1.1477;-1.2174,-1.834,.5365;-.3109,.5355,2.2892;-.2014,.5628,3.2435;-.3416,-.4068,2.0165;-.2147,-.3648,-2.3131;.5101,-.9248,-1.9997;-1.0238,-.7929,-1.9934;-.1674,1.9828,-1.2788;-.0489,2.6813,-1.9288;-.167,1.0959,-1.7627;2.7425,-.672,-.0834; 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 634.5164556453 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 2.506e-02 Time for diagonalization 0.034 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.135 sec Total time needed 0.188 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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65.2156 65.9604 65.9917 66.4947 68.1672 68.5835 68.9997 69.2625 69.7394 70.3997 70.5373 72.2844 72.7763 74.9309 75.0829 682.1825 684.9755 686.7122 686.9855 689.8504 690.1407 691.5565 691.9047 693.7832 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 -0.893037 0.476985 0.455790 0.504567 0.455449 0.454070 -0.844652 0.445146 -0.882355 0.497864 0.452338 0.501312 -0.874362 0.466889 -0.873461 0.460536 -0.885803 0.477980 -0.878653 0.460190 0.469358 -0.872567 0.449868 0.454154 -0.899074 0.462582 0.482917 0.475970 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 8.8930 0.5230 0.5442 0.4954 0.5446 0.5459 8.8447 0.5549 8.8824 0.5021 0.5477 0.4987 8.8744 0.5331 8.8735 0.5395 8.8858 0.5220 8.8787 0.5398 0.5306 8.8726 0.5501 0.5458 8.8991 0.5374 0.5171 0.5240 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 -0.8930 0.4770 0.4558 0.5046 0.4554 0.4541 -0.8447 0.4451 -0.8824 0.4979 0.4523 0.5013 -0.8744 0.4669 -0.8735 0.4605 -0.8858 0.4780 -0.8787 0.4602 0.4694 -0.8726 0.4499 0.4542 -0.8991 0.4626 0.4829 0.4760 1.6869 0.7955 0.7773 0.7705 0.7768 0.7779 1.7088 0.7976 1.7032 0.7792 0.8017 0.7741 1.6994 0.8003 1.6889 0.7733 1.6964 0.7933 1.6915 0.7731 0.8010 1.6877 0.8098 0.8068 1.6844 0.7713 0.7914 0.7936 1.6869 0.7955 0.7773 0.7705 0.7768 0.7779 1.7088 0.7976 1.7032 0.7792 0.8017 0.7741 1.6994 0.8003 1.6889 0.7733 1.6964 0.7933 1.6915 0.7731 0.8010 1.6877 0.8098 0.8068 1.6844 0.7713 0.7914 0.7936 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6110 0.7738 0.1728 0.1810 0.5278 0.2389 0.7748 0.7757 0.7633 0.7329 0.5782 0.5375 0.1994 0.2323 0.6666 0.1394 0.1298 0.7695 0.6505 0.6156 0.1394 0.7703 0.6566 0.7225 0.7136 0.2101 0.7669 0.5763 0 1 0 2 0 17 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011084720 -686.871124941912 0.07235 0.52434 0.59668 -1.95363 0.69863 -1.25500 0.44735 0.21436 0.66171 1.53913 3.91216 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:-2.3159,-1.2812,-.5603;-2.5483,-.3557,-.2729;-3.1363,-1.7351,-.7706;2.1054,1.1677,.5554;2.0148,-2.7617,-.9126;-.6266,-2.7334,1.6875;-2.6237,1.1915,.2263;-2.3241,1.3034,1.1341;1.3027,1.7972,.7421;.7037,1.3563,1.4291;-2.0363,1.7403,-.3099;.7502,1.944,-.1173;1.6534,-1.9078,-.6609;.9792,-2.0691,.0306;3.1081,.1364,.3289;3.9436,.3497,-.0936;-.4392,-1.961,1.1465;-1.2153,-1.8333,.5379;-.3082,.5352,2.2924;-.1942,.5614,3.2464;-.3378,-.4067,2.0182;-.217,-.3647,-2.3128;.5091,-.924,-2.0008;-1.0254,-.7934,-1.9913;-.1706,1.9804,-1.2787;-.0571,2.6808,-1.9281;-.1681,1.0944,-1.7643;2.7374,-.6732,-.0847; 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 634.8071029280 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 2.510e-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 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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 635.1089278938 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 2.518e-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 0.032 sec Total time needed 0.053 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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0.5753 0.5401 0.2019 0.2298 0.6656 0.1398 0.1305 0.7694 0.6501 0.6148 0.1395 0.7704 0.6567 0.7211 0.7132 0.2110 0.7667 0.5746 0 1 0 2 0 17 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011102911 -686.871127218972 0.07777 0.52252 0.60029 -1.94704 0.69682 -1.25022 0.47416 0.21792 0.69207 1.54996 3.93968 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:-2.3116,-1.2812,-.5579;-2.5426,-.3551,-.2714;-3.1336,-1.7355,-.7613;2.1009,1.1675,.5556;2.012,-2.76,-.9218;-.6225,-2.7324,1.6873;-2.6191,1.196,.2157;-2.3339,1.3168,1.1261;1.3001,1.798,.7452;.7007,1.3549,1.432;-2.0216,1.7359,-.3193;.7463,1.9457,-.112;1.6505,-1.9064,-.6685;.9774,-2.0695,.0242;3.1024,.1331,.3349;3.9433,.3442,-.0777;-.4334,-1.9599,1.147;-1.21,-1.832,.5383;-.3054,.5361,2.2959;-.1834,.5595,3.2491;-.3353,-.4053,2.0198;-.2187,-.366,-2.3149;.5088,-.9246,-2.0047;-1.0265,-.7954,-1.9925;-.1759,1.9773,-1.2774;-.0671,2.6792,-1.926;-.1718,1.0917,-1.7641;2.7334,-.674,-.0853; 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 635.0639066718 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 2.519e-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 0.028 sec Total time needed 0.034 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:-2.3116,-1.2812,-.5579;-2.5426,-.3551,-.2714;-3.1336,-1.7355,-.7613;2.1009,1.1675,.5556;2.012,-2.76,-.9218;-.6225,-2.7324,1.6873;-2.6191,1.196,.2157;-2.3339,1.3168,1.1261;1.3001,1.798,.7452;.7007,1.3549,1.432;-2.0216,1.7359,-.3193;.7463,1.9457,-.112;1.6505,-1.9064,-.6685;.9774,-2.0695,.0242;3.1024,.1331,.3349;3.9433,.3442,-.0777;-.4334,-1.9599,1.147;-1.21,-1.832,.5383;-.3054,.5361,2.2959;-.1834,.5595,3.2491;-.3353,-.4053,2.0198;-.2187,-.366,-2.3149;.5088,-.9246,-2.0047;-1.0265,-.7954,-1.9925;-.1759,1.9773,-1.2774;-.0671,2.6792,-1.926;-.1718,1.0917,-1.7641;2.7334,-.674,-.0853; -686.94056203 635.06390667 -1322.00446870 -2198.73153345 876.72706475 -1369.62565617 682.68509415 2.00623343 45.000024724532 45.000024724532 90.000049449065 -45.136579918652 -4.028504426036 -49.165084344688 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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65.9556 66.0012 66.4947 68.1732 68.5869 69.0077 69.2615 69.7806 70.4005 70.5249 72.3333 72.8220 74.9182 75.0545 682.1969 684.9794 686.7233 687.0432 689.8942 690.1554 691.5639 691.9446 693.7759 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 -0.893179 0.477270 0.455758 0.504545 0.455530 0.453934 -0.846286 0.445235 -0.881967 0.497983 0.453155 0.501294 -0.874407 0.467044 -0.874202 0.460608 -0.885755 0.478054 -0.878175 0.460132 0.469341 -0.873116 0.450551 0.454146 -0.899493 0.462787 0.483295 0.475918 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 8.8932 0.5227 0.5442 0.4955 0.5445 0.5461 8.8463 0.5548 8.8820 0.5020 0.5468 0.4987 8.8744 0.5330 8.8742 0.5394 8.8858 0.5219 8.8782 0.5399 0.5307 8.8731 0.5494 0.5459 8.8995 0.5372 0.5167 0.5241 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 -0.8932 0.4773 0.4558 0.5045 0.4555 0.4539 -0.8463 0.4452 -0.8820 0.4980 0.4532 0.5013 -0.8744 0.4670 -0.8742 0.4606 -0.8858 0.4781 -0.8782 0.4601 0.4693 -0.8731 0.4506 0.4541 -0.8995 0.4628 0.4833 0.4759 1.6868 0.7953 0.7773 0.7706 0.7768 0.7779 1.7071 0.7966 1.7040 0.7789 0.8023 0.7744 1.6998 0.8002 1.6877 0.7733 1.6966 0.7931 1.6914 0.7731 0.8011 1.6874 0.8094 0.8069 1.6856 0.7712 0.7909 0.7936 1.6868 0.7953 0.7773 0.7706 0.7768 0.7779 1.7071 0.7966 1.7040 0.7789 0.8023 0.7744 1.6998 0.8002 1.6877 0.7733 1.6966 0.7931 1.6914 0.7731 0.8011 1.6874 0.8094 0.8069 1.6856 0.7712 0.7909 0.7936 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6101 0.7739 0.1733 0.1816 0.5287 0.2381 0.7747 0.7758 0.7652 0.7282 0.5752 0.5404 0.2021 0.2297 0.6657 0.1397 0.1305 0.7694 0.6502 0.6148 0.1394 0.7704 0.6567 0.7212 0.7134 0.2110 0.7666 0.5748 0 1 0 2 0 17 1 6 3 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 9 18 11 24 12 13 12 27 13 16 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011102382 -686.871134579439 0.08131 0.52375 0.60507 -1.94926 0.69725 -1.25201 0.46743 0.21961 0.68704 1.55102 3.94237 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:-2.3106,-1.2812,-.5578;-2.5419,-.3552,-.2714;-3.1328,-1.7352,-.7606;2.1018,1.1671,.5574;2.0114,-2.7597,-.9225;-.6222,-2.7331,1.687;-2.6197,1.1968,.2142;-2.3381,1.3191,1.1258;1.3004,1.7976,.7455;.7003,1.3551,1.4322;-2.0205,1.7364,-.3186;.747,1.944,-.112;1.6505,-1.9061,-.669;.979,-2.0691,.0249;3.1029,.1331,.3351;3.9437,.3439,-.0775;-.4329,-1.9606,1.1467;-1.2114,-1.8297,.5414;-.3045,.5359,2.2958;-.1821,.5595,3.2488;-.3354,-.4056,2.0201;-.2185,-.3663,-2.3168;.5085,-.9249,-2.0056;-1.0265,-.7959,-1.9957;-.1773,1.9765,-1.2769;-.0689,2.6788,-1.9249;-.1724,1.0913,-1.7643;2.7338,-.674,-.0847; 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 635.0310380479 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 2.520e-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 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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:-2.3106,-1.2812,-.5578;-2.5419,-.3552,-.2714;-3.1328,-1.7352,-.7606;2.1018,1.1671,.5574;2.0114,-2.7597,-.9225;-.6222,-2.7331,1.687;-2.6197,1.1968,.2142;-2.3381,1.3191,1.1258;1.3004,1.7976,.7455;.7003,1.3551,1.4322;-2.0205,1.7364,-.3186;.747,1.944,-.112;1.6505,-1.9061,-.669;.979,-2.0691,.0249;3.1029,.1331,.3351;3.9437,.3439,-.0775;-.4329,-1.9606,1.1467;-1.2114,-1.8297,.5414;-.3045,.5359,2.2958;-.1821,.5595,3.2488;-.3354,-.4056,2.0201;-.2185,-.3663,-2.3168;.5085,-.9249,-2.0056;-1.0265,-.7959,-1.9957;-.1773,1.9765,-1.2769;-.0689,2.6788,-1.9249;-.1724,1.0913,-1.7643;2.7338,-.674,-.0847; 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 635.0310380479 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 2.520e-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 0.023 sec Total time needed 0.029 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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