Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.4547,-1.1373,.6349;-1.9373,-.6895,1.841;-1.9401,-2.3819,.2802;-1.7502,-.2188,-.3926;.0526,-1.2447,.7611;.6073,-1.2235,-.1193;.4694,-.7303,1.5293;2.6153,1.8493,-1.041;-1.1967,1.5812,-.505;.9337,.1232,2.7244;.1655,.1124,3.3026;1.2339,2.5299,1.5175;2.0102,2.3742,.9153;1.0288,1.0467,2.4069;1.4125,3.3442,1.9925;3.1364,2.0142,-.2287;3.6143,1.1998,-.057;-.6227,2.3408,-.6765;-.1741,2.526,.1636;1.243,-1.236,-1.4292;.5998,-1.7517,-1.9615;1.2633,-.3377,-1.8105;1.2998,1.4343,-2.1612;.5163,1.8193,-1.6674;1.2805,1.7896,-3.0519;-.9136,-2.548,-2.5163;-1.2424,-2.9388,-1.6982;-1.539,-1.8398,-2.6883; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 942.5306021788 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 2.029e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.025 sec 0 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.4547,-1.1373,.6349;-1.9373,-.6895,1.841;-1.9401,-2.3819,.2802;-1.7502,-.2188,-.3926;.0526,-1.2447,.7611;.6073,-1.2235,-.1193;.4694,-.7303,1.5293;2.6153,1.8493,-1.041;-1.1967,1.5812,-.505;.9337,.1232,2.7244;.1655,.1124,3.3026;1.2339,2.5299,1.5175;2.0102,2.3742,.9153;1.0288,1.0467,2.4069;1.4125,3.3442,1.9925;3.1364,2.0142,-.2287;3.6143,1.1998,-.057;-.6227,2.3408,-.6765;-.1741,2.526,.1636;1.243,-1.236,-1.4292;.5998,-1.7517,-1.9615;1.2633,-.3377,-1.8105;1.2998,1.4343,-2.1612;.5163,1.8193,-1.6674;1.2805,1.7896,-3.0519;-.9136,-2.548,-2.5163;-1.2424,-2.9388,-1.6982;-1.539,-1.8398,-2.6883; -934.26915282 942.53060218 -1876.79975500 -3173.00669599 1296.20694099 -1862.90169280 928.63253998 2.00606980 56.000022519484 56.000022519484 112.000045038968 -59.253839479708 -5.083811235059 -64.337650714767 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.6667 -681.3309 -681.3183 -531.2380 -531.1338 -531.1227 -530.9529 -530.9258 -530.6985 -530.6162 -530.5246 -192.1068 -35.4938 -34.2268 -34.1345 -31.5775 -31.3844 -31.1744 -30.8489 -30.7761 -30.6638 -30.4241 -30.2164 -17.7149 -17.5575 -17.3414 -17.1878 -16.8670 -16.7272 -16.5781 -16.5303 -16.3463 -15.7506 -15.1080 -14.8665 -14.1230 -13.6267 -13.3907 -13.0404 -12.8619 -12.8235 -12.5752 -12.3960 -12.1992 -12.1275 -11.7749 -11.6899 -11.2986 -11.1615 -11.0719 -10.9618 -10.7870 -10.6147 -10.5281 -10.4515 -10.2341 2.0991 3.0667 3.3994 3.8567 3.9628 4.7688 5.5508 5.9868 6.7930 6.8966 7.3684 7.6374 7.9385 8.4173 8.5178 8.8442 9.0730 9.4774 10.1020 10.6804 11.4447 13.2111 14.5147 15.1856 20.7717 22.2143 22.3569 22.6358 22.8233 23.0309 23.3507 23.8379 24.1768 24.4922 24.8704 25.1881 25.4524 25.7063 26.2385 26.4174 26.5891 26.9226 27.3383 27.6095 27.9419 28.4357 29.2826 29.7899 29.9577 30.1574 30.4024 30.5100 30.8992 31.0194 31.1614 31.6485 31.8702 32.2726 32.5358 33.0264 33.0681 33.2363 33.6558 33.9143 34.1058 34.4069 34.6709 35.3175 35.6102 35.8316 36.0750 36.7014 36.9523 37.5252 37.7167 37.7769 38.4188 40.2850 40.8021 40.9284 42.0693 45.4102 45.6773 45.8597 46.5502 47.2450 47.3493 47.4805 47.5630 47.5801 47.6760 47.7723 47.8276 47.9881 48.0899 48.1137 48.1898 48.2065 48.3220 48.5868 48.5999 48.7769 48.9107 49.1539 49.2134 49.6897 50.0189 50.1084 51.3918 51.9366 52.2970 52.4900 52.6871 53.1175 53.4154 54.0727 54.2712 55.6587 57.6634 59.7743 65.1750 66.6215 67.2971 67.3388 67.7122 68.1321 69.0530 69.4287 69.7781 70.1919 70.6965 72.4752 72.7591 73.4883 73.6495 74.1170 75.2156 75.9049 76.6811 79.9564 82.6261 88.5831 88.9848 89.7563 270.4100 686.2176 688.8312 690.9055 692.1183 693.5016 694.9314 695.5926 698.5142 890.5218 891.9523 899.9313 -0.0000000 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.729338 -0.370907 -0.373995 -0.409917 -0.817841 0.509568 0.511623 0.461148 0.467581 -0.863874 0.444950 -0.883584 0.469418 0.462732 0.438216 -0.864777 0.434210 -0.886828 0.448340 -0.903005 0.461206 0.455781 -0.889948 0.470808 0.438856 -0.832318 0.458023 0.435196 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.2707 9.3709 9.3740 9.4099 8.8178 0.4904 0.4884 0.5389 0.5324 8.8639 0.5550 8.8836 0.5306 0.5373 0.5618 8.8648 0.5658 8.8868 0.5517 8.9030 0.5388 0.5442 8.8899 0.5292 0.5611 8.8323 0.5420 0.5648 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7293 -0.3709 -0.3740 -0.4099 -0.8178 0.5096 0.5116 0.4611 0.4676 -0.8639 0.4450 -0.8836 0.4694 0.4627 0.4382 -0.8648 0.4342 -0.8868 0.4483 -0.9030 0.4612 0.4558 -0.8899 0.4708 0.4389 -0.8323 0.4580 0.4352 3.6243 1.0401 1.0394 1.0008 1.8064 0.7627 0.7628 0.8077 0.7950 1.6991 0.7893 1.6842 0.8036 0.8065 0.7905 1.6790 0.7931 1.6734 0.8138 1.6690 0.8109 0.8133 1.6815 0.8033 0.7905 1.7148 0.7909 0.7948 3.6243 1.0401 1.0394 1.0008 1.8064 0.7627 0.7628 0.8077 0.7950 1.6991 0.7893 1.6842 0.8036 0.8065 0.7905 1.6790 0.7931 1.6734 0.8138 1.6690 0.8109 0.8133 1.6815 0.8033 0.7905 1.7148 0.7909 0.7948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9929 0.9574 0.8662 0.7134 0.4970 0.5413 0.2594 0.2161 0.6717 0.1350 0.7053 0.7774 0.6629 0.6178 0.1407 0.7881 0.1001 0.1829 0.7929 0.7137 0.2054 0.6686 0.6825 0.1414 0.1253 0.5944 0.7867 0.7429 0.7886 0 1 0 2 0 3 0 4 4 5 4 6 5 19 6 9 7 15 7 22 8 17 9 10 9 13 11 12 11 13 11 14 11 18 12 15 15 16 17 18 17 23 19 20 19 21 20 25 21 22 22 23 22 24 25 26 25 27 -0.011643387 -934.181091928433 17.64162 -16.32097 1.32065 12.85221 -10.97117 1.88104 -6.31340 5.97021 -0.34319 2.32383 5.90672 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.4547,-1.1376,.6352;-1.9378,-.6936,1.8428;-1.9405,-2.3813,.2768;-1.7502,-.2163,-.3902;.0529,-1.2457,.7607;.6072,-1.2248,-.1198;.4691,-.7298,1.5292;2.6156,1.8504,-1.0407;-1.1951,1.5805,-.5064;.9345,.1236,2.7252;.1666,.1116,3.3037;1.2341,2.5292,1.5184;2.0089,2.3779,.9135;1.0286,1.0474,2.4084;1.4101,3.3446,1.9925;3.1362,2.0159,-.228;3.6153,1.2021,-.0564;-.6211,2.3405,-.6777;-.1726,2.5262,.1627;1.2432,-1.2363,-1.4296;.6005,-1.7523,-1.9625;1.2638,-.338,-1.811;1.3017,1.4335,-2.161;.515,1.8143,-1.6683;1.2822,1.7888,-3.0518;-.9151,-2.5463,-2.5157;-1.2441,-2.9385,-1.6985;-1.5422,-1.8387,-2.6867; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 942.4552966174 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 2.031e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.036 sec 0 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 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.4547,-1.1376,.6352;-1.9378,-.6936,1.8428;-1.9405,-2.3813,.2768;-1.7502,-.2163,-.3902;.0529,-1.2457,.7607;.6072,-1.2248,-.1198;.4691,-.7298,1.5292;2.6156,1.8504,-1.0407;-1.1951,1.5805,-.5064;.9345,.1236,2.7252;.1666,.1116,3.3037;1.2341,2.5292,1.5184;2.0089,2.3779,.9135;1.0286,1.0474,2.4084;1.4101,3.3446,1.9925;3.1362,2.0159,-.228;3.6153,1.2021,-.0564;-.6211,2.3405,-.6777;-.1726,2.5262,.1627;1.2432,-1.2363,-1.4296;.6005,-1.7523,-1.9625;1.2638,-.338,-1.811;1.3017,1.4335,-2.161;.515,1.8143,-1.6683;1.2822,1.7888,-3.0518;-.9151,-2.5463,-2.5157;-1.2441,-2.9385,-1.6985;-1.5422,-1.8387,-2.6867; -934.26918171 942.45529662 -1876.72447832 -3172.85798144 1296.13350312 -1862.89558925 928.62640754 2.00607647 56.000024971070 56.000024971070 112.000049942141 -59.253086605571 -5.083766533936 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AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.4545,-1.1383,.6359;-1.9376,-.7007,1.8458;-1.9411,-2.3803,.271;-1.7499,-.2118,-.3857;.0535,-1.2474,.7606;.6071,-1.2265,-.1203;.4688,-.7297,1.5289;2.6147,1.8518,-1.0406;-1.1928,1.578,-.5081;.935,.1242,2.7255;.1682,.1112,3.3054;1.2323,2.5298,1.5181;2.0081,2.3774,.9151;1.0285,1.0484,2.4095;1.4073,3.3457,1.9916;3.1349,2.0205,-.228;3.617,1.2085,-.0555;-.6195,2.3387,-.68;-.1715,2.5259,.1605;1.243,-1.2384,-1.43;.5995,-1.7526,-1.9638;1.2662,-.3398,-1.8112;1.3029,1.4298,-2.1612;.5186,1.8158,-1.6678;1.2853,1.7856,-3.052;-.9188,-2.5446,-2.5161;-1.2463,-2.9374,-1.6987;-1.5468,-1.8366,-2.684; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 942.3977805689 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 2.031e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 sec 0 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 4 195.8014096 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AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:-1.4534,-1.1387,.6368;-1.9354,-.7074,1.8491;-1.9413,-2.3783,.2645;-1.7479,-.206,-.3797;.0543,-1.2497,.7613;.6074,-1.229,-.1202;.4695,-.7311,1.5287;2.6144,1.8536,-1.0399;-1.1899,1.5761,-.5096;.9348,.1243,2.7242;.17,.1104,3.3067;1.2294,2.5315,1.5179;2.0069,2.3781,.9169;1.0272,1.0487,2.4084;1.4036,3.3476,1.9913;3.1339,2.0261,-.2276;3.6193,1.2164,-.0538;-.6167,2.3368,-.6827;-.1699,2.5255,.1579;1.2417,-1.241,-1.4305;.5962,-1.7524,-1.9643;1.267,-.342,-1.8104;1.3057,1.4269,-2.1606;.5197,1.8116,-1.6686;1.2884,1.7813,-3.0518;-.924,-2.5434,-2.5183;-1.2485,-2.9353,-1.6991;-1.5505,-1.8334,-2.6818; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 942.4586307223 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 2.031e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.140 sec Total time needed 0.150 sec 0 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 4 195.8014096 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11 14 11 18 12 15 15 16 17 18 17 23 19 20 19 21 20 25 21 22 22 23 22 24 25 26 25 27 -0.011641398 -934.181104961172 17.63732 -16.31370 1.32362 12.86375 -10.97917 1.88458 -6.31958 5.99280 -0.32677 2.32602 5.91228 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 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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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 942.4586307223 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 2.031e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.024 sec 0 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 4 195.8014096 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