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:1.0874,.3485,1.0383;.9868,1.1056,2.1911;.6289,1.0968,-.0547;2.3897,-.0752,.8013;.2344,-.8796,1.2222;.1683,-1.5077,.4172;-.7486,-.6874,1.5154;.9598,-1.269,-3.8118;-1.9722,2.3238,3.3892;-2.1654,-.3961,1.7224;-2.2229,.5555,1.9456;-.2274,-2.3432,-.8114;-1.1799,-2.1766,-.9012;-2.588,-.535,.8545;.1733,-1.952,-1.6103;.7417,-.8688,-2.9677;1.5651,-.4186,-2.645;-1.819,2.2205,2.4485;-.8609,2.191,2.3501;-1.4511,.7548,-2.3297;-1.0276,1.2866,-1.6482;-.719,.2364,-2.7117;2.888,.3558,-2.012;2.939,.0841,-1.0847;2.6894,1.2946,-1.9623;-2.785,-1.0309,-.9108;-3.6381,-1.2577,-1.285;-2.3889,-.3262,-1.4854; 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 950.0681617956 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 2.028e-02 Time for diagonalization 0.012 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 0.024 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 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:1.0874,.3485,1.0383;.9868,1.1056,2.1911;.6289,1.0968,-.0547;2.3897,-.0752,.8013;.2344,-.8796,1.2222;.1683,-1.5077,.4172;-.7486,-.6874,1.5154;.9598,-1.269,-3.8118;-1.9722,2.3238,3.3892;-2.1654,-.3961,1.7224;-2.2229,.5555,1.9456;-.2274,-2.3432,-.8114;-1.1799,-2.1766,-.9012;-2.588,-.535,.8545;.1733,-1.952,-1.6103;.7417,-.8688,-2.9677;1.5651,-.4186,-2.645;-1.819,2.2205,2.4485;-.8609,2.191,2.3501;-1.4511,.7548,-2.3297;-1.0276,1.2866,-1.6482;-.719,.2364,-2.7117;2.888,.3558,-2.012;2.939,.0841,-1.0847;2.6894,1.2946,-1.9623;-2.785,-1.0309,-.9108;-3.6381,-1.2577,-1.285;-2.3889,-.3262,-1.4854; -934.27036163 950.06816180 -1884.33852343 -3188.25756361 1303.91904018 -1862.88708014 928.61671851 2.00608824 55.999861851360 55.999861851360 111.999723702721 -59.249265610069 -5.081214347101 -64.330479957170 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 -681.6390 -681.6192 -681.5502 -531.1283 -531.0691 -530.9953 -530.8185 -530.8054 -530.6088 -530.5072 -530.4154 -192.2205 -35.6360 -34.3550 -34.2853 -31.5036 -31.2589 -30.9450 -30.8941 -30.7379 -30.4541 -30.3756 -30.0904 -17.6992 -17.2355 -17.0483 -16.8881 -16.7121 -16.6769 -16.4657 -16.4522 -16.3403 -15.9473 -15.2294 -14.9579 -14.0202 -13.3959 -13.3829 -13.1524 -12.9281 -12.6450 -12.4817 -12.4524 -12.2683 -12.1995 -11.8302 -11.7239 -11.4855 -11.2986 -10.8877 -10.7211 -10.6728 -10.5680 -10.4142 -10.2779 -10.2018 2.2366 3.0397 3.3255 3.8432 4.4865 4.9686 5.5860 5.9427 6.1114 7.0835 7.3938 7.6150 8.2067 8.4978 8.5400 8.8645 9.1384 9.3326 9.7570 10.7338 11.4112 13.1264 14.5286 15.1260 22.0414 22.3833 22.5500 22.7379 22.8780 23.4797 23.6941 23.7522 24.3418 24.7258 25.0522 25.4898 25.5692 25.7166 26.1209 26.2747 26.5041 27.0774 27.2410 27.8025 28.1282 28.7762 29.0731 29.4124 29.7311 30.1438 30.2862 30.7508 31.0117 31.1723 31.3046 31.7480 31.7849 32.1783 32.3696 32.6838 32.9126 33.0849 33.4195 33.7629 34.0685 34.5141 34.7655 35.4933 35.7774 36.0195 36.6590 36.7881 37.2708 37.4596 37.5933 37.9081 39.4670 40.0623 40.9903 41.1632 42.1006 45.3086 45.9639 46.1893 46.7946 47.2497 47.5832 47.6902 47.6954 47.7129 47.7589 47.8365 48.0128 48.0667 48.0774 48.1991 48.2620 48.3458 48.4317 48.5471 48.7035 48.7975 48.9277 49.0081 49.3253 49.4595 49.9015 50.1822 51.4271 51.8940 52.1545 52.7395 53.0149 53.2820 53.6863 54.1189 54.2728 56.3546 57.0039 60.3700 65.3328 65.8925 66.7668 67.1875 67.2857 67.9853 69.0427 69.1554 69.4613 69.6138 70.3214 72.7514 72.9050 73.3529 73.6439 74.2489 74.7777 75.2881 75.4429 79.8197 82.5627 88.2865 89.1434 89.5785 270.3613 686.5320 688.5226 690.1608 692.2196 693.6236 694.8911 695.3143 698.2961 890.6519 891.9080 899.7719 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 0.731636 -0.377491 -0.410688 -0.381369 -0.797920 0.512047 0.511551 0.437203 0.431624 -0.899585 0.458745 -0.886604 0.446174 0.456778 0.455672 -0.884829 0.472656 -0.838605 0.458996 -0.869387 0.441338 0.454346 -0.845566 0.473566 0.438850 -0.885352 0.433104 0.463110 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 4.2684 9.3775 9.4107 9.3814 8.7979 0.4880 0.4884 0.5628 0.5684 8.8996 0.5413 8.8866 0.5538 0.5432 0.5443 8.8848 0.5273 8.8386 0.5410 8.8694 0.5587 0.5457 8.8456 0.5264 0.5612 8.8854 0.5669 0.5369 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 0.7316 -0.3775 -0.4107 -0.3814 -0.7979 0.5120 0.5116 0.4372 0.4316 -0.8996 0.4587 -0.8866 0.4462 0.4568 0.4557 -0.8848 0.4727 -0.8386 0.4590 -0.8694 0.4413 0.4543 -0.8456 0.4736 0.4388 -0.8854 0.4331 0.4631 3.6193 1.0351 0.9916 1.0349 1.8395 0.7621 0.7598 0.7912 0.7946 1.6695 0.8124 1.6801 0.8166 0.8112 0.8126 1.6848 0.8015 1.6957 0.7911 1.6818 0.8011 0.8121 1.7142 0.7859 0.7912 1.6725 0.7952 0.8102 3.6193 1.0351 0.9916 1.0349 1.8395 0.7621 0.7598 0.7912 0.7946 1.6695 0.8124 1.6801 0.8166 0.8112 0.8126 1.6848 0.8015 1.6957 0.7911 1.6818 0.8011 0.8121 1.7142 0.7859 0.7912 1.6725 0.7952 0.8102 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 0.9462 0.9087 0.9236 0.7473 0.5336 0.5006 0.2226 0.2530 0.7883 0.7958 0.6699 0.6873 0.1403 0.7150 0.6880 0.1198 0.1215 0.6216 0.1145 0.1767 0.7347 0.7675 0.6960 0.1798 0.7082 0.7869 0.7920 0.6269 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 8 17 9 10 9 13 10 17 11 12 11 14 13 25 14 15 15 16 15 21 16 22 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011762166 -934.181844817194 -13.21076 12.16718 -1.04358 -4.67467 4.98863 0.31396 -11.70235 10.34505 -1.35730 1.74065 4.42439 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:1.0862,.3489,1.0376;.9863,1.1066,2.1907;.6266,1.0955,-.057;2.3889,-.073,.7994;.2334,-.8793,1.2224;.1675,-1.5081,.4178;-.7495,-.6881,1.5166;.9607,-1.2684,-3.8126;-1.9688,2.3229,3.3894;-2.1664,-.3973,1.7247;-2.2246,.5546,1.9474;-.2274,-2.3432,-.8117;-1.1798,-2.1766,-.9024;-2.589,-.5365,.8567;.1743,-1.9521,-1.6101;.7431,-.8692,-2.968;1.5654,-.4164,-2.6465;-1.8199,2.2199,2.4474;-.8614,2.1912,2.3451;-1.4503,.7557,-2.3268;-1.0245,1.2866,-1.6466;-.7202,.2371,-2.7111;2.8899,.3548,-2.0115;2.9381,.0843,-1.0835;2.6911,1.2934,-1.9628;-2.7859,-1.0287,-.9092;-3.6384,-1.2563,-1.284;-2.387,-.3282,-1.4871; 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 950.0856548017 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 0.024 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 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:1.0862,.3489,1.0376;.9863,1.1066,2.1907;.6266,1.0955,-.057;2.3889,-.073,.7994;.2334,-.8793,1.2224;.1675,-1.5081,.4178;-.7495,-.6881,1.5166;.9607,-1.2684,-3.8126;-1.9688,2.3229,3.3894;-2.1664,-.3973,1.7247;-2.2246,.5546,1.9474;-.2274,-2.3432,-.8117;-1.1798,-2.1766,-.9024;-2.589,-.5365,.8567;.1743,-1.9521,-1.6101;.7431,-.8692,-2.968;1.5654,-.4164,-2.6465;-1.8199,2.2199,2.4474;-.8614,2.1912,2.3451;-1.4503,.7557,-2.3268;-1.0245,1.2866,-1.6466;-.7202,.2371,-2.7111;2.8899,.3548,-2.0115;2.9381,.0843,-1.0835;2.6911,1.2934,-1.9628;-2.7859,-1.0287,-.9092;-3.6384,-1.2563,-1.284;-2.387,-.3282,-1.4871; -934.27040712 950.08565480 -1884.35606192 -3188.29029128 1303.93422936 -1862.88245848 928.61205136 2.00609335 55.999862044189 55.999862044189 111.999724088378 -59.248665057726 -5.081147117522 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-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 0.732708 -0.377870 -0.411142 -0.381353 -0.797971 0.512103 0.511587 0.437154 0.431615 -0.899635 0.458743 -0.886467 0.445981 0.456938 0.455771 -0.884850 0.472513 -0.838550 0.458998 -0.869361 0.441619 0.454122 -0.845623 0.473619 0.438659 -0.885509 0.433013 0.463188 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 4.2673 9.3779 9.4111 9.3814 8.7980 0.4879 0.4884 0.5628 0.5684 8.8996 0.5413 8.8865 0.5540 0.5431 0.5442 8.8849 0.5275 8.8385 0.5410 8.8694 0.5584 0.5459 8.8456 0.5264 0.5613 8.8855 0.5670 0.5368 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 0.7327 -0.3779 -0.4111 -0.3814 -0.7980 0.5121 0.5116 0.4372 0.4316 -0.8996 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11 14 13 25 14 15 15 16 15 21 16 22 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011763569 -934.181869138651 -13.19807 12.15772 -1.04035 -4.68120 4.99270 0.31150 -11.69733 10.33637 -1.36095 1.74114 4.42562 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:1.0824,.35,1.0348;.9839,1.1096,2.1881;.6212,1.093,-.0635;2.3863,-.0681,.7947;.2305,-.8783,1.2224;.1651,-1.5081,.4184;-.7524,-.689,1.5192;.9635,-1.268,-3.8148;-1.96,2.3199,3.3889;-2.1693,-.4017,1.7297;-2.2285,.5509,1.952;-.226,-2.3432,-.8127;-1.1785,-2.178,-.9046;-2.5909,-.54,.8609;.1768,-1.9515,-1.6103;.7462,-.8687,-2.9703;1.5693,-.4196,-2.6464;-1.8218,2.2177,2.4441;-.8633,2.1909,2.3321;-1.4495,.7565,-2.3216;-1.02,1.2854,-1.6429;-.7224,.2386,-2.7103;2.8939,.3534,-2.0102;2.9362,.0857,-1.0808;2.6956,1.2922,-1.9638;-2.7853,-1.028,-.9078;-3.6387,-1.2501,-1.2832;-2.3861,-.3209,-1.4778; 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 950.1907577678 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 0.012 sec Total time needed 0.026 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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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 0.734740 -0.378603 -0.412146 -0.381310 -0.798039 0.512189 0.511591 0.437009 0.431524 -0.899169 0.458554 -0.886355 0.446180 0.456706 0.455772 -0.884865 0.472316 -0.838277 0.458959 -0.869691 0.442063 0.454179 -0.845761 0.473568 0.438320 -0.885720 0.432963 0.463303 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 4.2653 9.3786 9.4121 9.3813 8.7980 0.4878 0.4884 0.5630 0.5685 8.8992 0.5414 8.8864 0.5538 0.5433 0.5442 8.8849 0.5277 8.8383 0.5410 8.8697 0.5579 0.5458 8.8458 0.5264 0.5617 8.8857 0.5670 0.5367 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 0.7347 -0.3786 -0.4121 -0.3813 -0.7980 0.5122 0.5116 0.4370 0.4315 -0.8992 0.4586 -0.8864 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15 16 15 21 16 22 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011769158 -934.181898545398 -13.16383 12.12855 -1.03528 -4.69017 5.00423 0.31405 -11.66307 10.31033 -1.35274 1.73215 4.40277 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:1.0815,.3502,1.034;.9824,1.1103,2.1866;.6207,1.0934,-.0641;2.3853,-.0683,.7948;.2302,-.878,1.2219;.1648,-1.5075,.4176;-.7528,-.6891,1.5191;.9642,-1.2685,-3.8147;-1.9588,2.3192,3.3879;-2.1693,-.4025,1.7306;-2.2282,.55,1.9525;-.2262,-2.343,-.8127;-1.1786,-2.1777,-.9046;-2.5914,-.5409,.8622;.1766,-1.9517,-1.6106;.7466,-.869,-2.9703;1.5694,-.4192,-2.6468;-1.8217,2.2172,2.4435;-.8638,2.1906,2.3307;-1.4494,.7574,-2.3208;-1.0195,1.2849,-1.6407;-.7224,.2394,-2.71;2.8943,.353,-2.0098;2.9364,.0861,-1.0802;2.6974,1.2922,-1.9645;-2.7855,-1.0268,-.9066;-3.6389,-1.2494,-1.282;-2.3854,-.322,-1.4788; 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 950.2979803775 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 2.027e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.032 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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-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 0.734252 -0.378438 -0.412039 -0.381222 -0.797894 0.512203 0.511594 0.437007 0.431610 -0.899241 0.458611 -0.886278 0.446117 0.456797 0.455779 -0.884894 0.472337 -0.838508 0.459031 -0.869455 0.442031 0.454041 -0.845844 0.473616 0.438332 -0.885762 0.432955 0.463261 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 4.2657 9.3784 9.4120 9.3812 8.7979 0.4878 0.4884 0.5630 0.5684 8.8992 0.5414 8.8863 0.5539 0.5432 0.5442 8.8849 0.5277 8.8385 0.5410 8.8695 0.5580 0.5460 8.8458 0.5264 0.5617 8.8858 0.5670 0.5367 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 0.7343 -0.3784 -0.4120 -0.3812 -0.7979 0.5122 0.5116 0.4370 0.4316 -0.8992 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15 16 15 21 16 22 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011771195 -934.181945521319 -13.15400 12.12157 -1.03244 -4.69427 5.00569 0.31141 -11.65917 10.30398 -1.35519 1.73189 4.40210 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 950.5150648000 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 2.024e-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 0.010 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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25 14 15 15 16 15 21 16 22 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011774843 -934.181924245809 -13.14054 12.10589 -1.03465 -4.69451 5.00948 0.31497 -11.64974 10.29282 -1.35692 1.73521 4.41055 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:1.0786,.3507,1.0313;.9786,1.1125,2.1819;.6178,1.0939,-.0662;2.3823,-.0681,.7931;.2289,-.8775,1.2202;.1635,-1.5068,.4157;-.7541,-.6903,1.5196;.9666,-1.2696,-3.8142;-1.9558,2.3188,3.3846;-2.1694,-.406,1.734;-2.2286,.5464,1.9549;-.2263,-2.3421,-.8139;-1.1787,-2.1772,-.9062;-2.5919,-.545,.8658;.1765,-1.9507,-1.6117;.7485,-.869,-2.9704;1.572,-.4207,-2.6467;-1.823,2.2158,2.4402;-.8662,2.1902,2.3235;-1.4492,.7593,-2.3161;-1.0172,1.2864,-1.6365;-.7228,.2412,-2.7071;2.8977,.3523,-2.0094;2.9382,.0855,-1.0798;2.7012,1.2917,-1.9655;-2.7853,-1.0256,-.9031;-3.6395,-1.2452,-1.2787;-2.3843,-.3209,-1.475; 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 950.6111129091 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 2.024e-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 0.011 sec Total time needed 0.026 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:1.077,.3511,1.0298;.9761,1.1144,2.1796;.617,1.0926,-.0697;2.3814,-.0668,.7927;.2278,-.8772,1.2192;.1626,-1.5069,.4148;-.7553,-.6912,1.5201;.9685,-1.27,-3.8138;-1.9518,2.318,3.3842;-2.1699,-.4089,1.7366;-2.2297,.5437,1.9575;-.2264,-2.3419,-.8149;-1.1788,-2.1771,-.9072;-2.5926,-.5476,.8683;.1769,-1.9505,-1.6125;.7497,-.8695,-2.9701;1.5716,-.4177,-2.6478;-1.8258,2.2143,2.4384;-.8692,2.1913,2.3145;-1.4485,.7607,-2.3137;-1.0158,1.2827,-1.631;-.7231,.2436,-2.7069;2.8996,.3503,-2.0087;2.9381,.0866,-1.078;2.7081,1.2908,-1.9682;-2.7857,-1.0239,-.9008;-3.6401,-1.242,-1.2765;-2.3838,-.319,-1.4719; 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 950.7025466462 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 2.023e-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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25 14 15 15 16 15 21 16 22 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011781624 -934.181943041775 -13.10763 12.08396 -1.02368 -4.70249 5.01681 0.31432 -11.62611 10.26786 -1.35826 1.72962 4.39633 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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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 950.6906895377 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 2.022e-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 0.010 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 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15 16 15 21 16 22 17 18 19 20 19 21 19 27 22 23 22 24 25 26 25 27 -0.011781059 -934.181946948966 -13.11520 12.08899 -1.02621 -4.70468 5.01612 0.31144 -11.62854 10.27174 -1.35680 1.72946 4.39594 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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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 950.6906895377 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 2.022e-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 0.017 sec Total time needed 0.031 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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