Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7166,1.5273,1.3303;1.0573,.9029,2.0627;1.3702,1.4773,.4921;1.2017,-.1716,3.9153;.4402,1.8822,-2.636;.1595,2.7926,-2.7505;-1.5092,.6479,.5456;-.2025,1.1937,1.0201;-.3658,1.3808,-2.4238;-2.2864,1.1194,.8532;1.5606,-.1597,3.0256;1.3665,-1.0419,2.6174;1.8243,-1.4617,-.943;2.1284,-1.9668,-1.6998;.8604,-1.3645,-1.0447;2.1433,1.3191,-.6678;2.2843,.3639,-.7965;1.5926,1.6037,-1.4396;.9754,-2.367,1.6853;.0659,-2.2983,1.3778;1.5006,-2.2783,.8757;-1.8325,-.2184,-.5937;-1.7794,.5023,-1.81;-.8227,-1.2226,-.651;-3.0685,-.7934,-.4467; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 808.4105173549 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 1.890e-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 0.020 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7166,1.5273,1.3303;1.0573,.9029,2.0627;1.3702,1.4773,.4921;1.2017,-.1716,3.9153;.4402,1.8822,-2.636;.1595,2.7926,-2.7505;-1.5092,.6479,.5456;-.2025,1.1937,1.0201;-.3658,1.3808,-2.4238;-2.2864,1.1194,.8532;1.5606,-.1597,3.0256;1.3665,-1.0419,2.6174;1.8243,-1.4617,-.943;2.1284,-1.9668,-1.6998;.8604,-1.3645,-1.0447;2.1433,1.3191,-.6678;2.2843,.3639,-.7965;1.5926,1.6037,-1.4396;.9754,-2.367,1.6853;.0659,-2.2983,1.3778;1.5006,-2.2783,.8757;-1.8325,-.2184,-.5937;-1.7794,.5023,-1.81;-.8227,-1.2226,-.651;-3.0685,-.7934,-.4467; -857.97946803 808.41051735 -1666.38998538 -2800.30763504 1133.91764966 -1710.78649070 852.80702267 2.00606520 50.999924269857 50.999924269857 101.999848539714 -54.244154926340 -4.637706709258 -58.881861635598 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 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-530.8783 -530.6979 -530.6889 -530.4004 -191.8581 -35.3847 -34.2039 -33.8898 -32.1646 -31.2997 -31.1113 -30.8369 -30.6138 -30.4065 -30.0997 -17.7320 -17.6519 -17.4734 -17.0287 -16.9704 -16.6859 -16.6017 -16.5346 -15.6517 -14.9926 -14.8520 -14.0437 -13.6654 -13.2603 -12.9858 -12.7138 -12.6175 -12.5853 -12.3413 -12.1572 -11.8809 -11.7183 -11.1730 -11.0572 -10.9458 -10.8919 -10.6442 -10.5839 -10.3904 -10.1401 2.2298 3.2859 3.4212 3.9113 4.2615 5.3562 6.0302 6.3530 6.7725 7.0921 7.7978 8.2938 8.6457 8.9379 9.5213 9.6719 10.1522 10.9549 12.4680 12.9439 14.1778 15.4120 20.7028 21.1071 21.9892 22.5318 22.9762 23.1886 23.6232 24.1204 24.3153 24.4324 25.1124 25.4151 25.7579 26.2997 26.3524 26.5358 26.8964 27.3247 27.7954 28.0794 28.6961 29.4582 29.9820 30.0323 30.3373 31.1681 31.3892 31.7835 31.9551 32.1438 32.3559 32.6349 33.0334 33.4513 33.5924 34.4114 34.4909 34.6267 35.3745 35.5298 35.7387 36.1062 36.6066 37.0687 37.2431 37.7927 37.9847 38.4886 39.5345 41.0672 42.2143 42.4547 45.1336 46.3238 46.4861 46.5313 46.8319 47.2477 47.5301 47.6245 47.7219 47.7629 47.8420 47.9572 48.0290 48.1170 48.2001 48.2711 48.4243 48.5948 48.9194 49.2752 49.4868 49.6548 49.7611 50.0431 51.0780 51.4823 51.9198 52.1193 52.4468 53.0744 53.3069 54.1926 54.5108 56.4766 61.8755 65.2066 65.4867 66.2573 67.7783 68.5407 68.7751 69.0073 69.3373 70.8403 72.3058 72.4663 73.8070 74.1962 74.5246 75.3427 75.8078 78.9568 80.0997 83.2520 87.6797 89.2320 89.5230 271.2072 687.9329 689.5806 691.6001 692.2088 694.6594 695.9453 698.1457 890.1543 891.2690 898.7398 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.907273 0.491835 0.497366 0.435406 -0.867538 0.430888 -0.762743 0.505273 0.472912 0.449093 -0.873909 0.469646 -0.871335 0.440615 0.468817 -0.898690 0.457668 0.468788 -0.855010 0.446568 0.451138 0.737368 -0.403291 -0.422896 -0.360696 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9073 0.5082 0.5026 0.5646 8.8675 0.5691 8.7627 0.4947 0.5271 0.5509 8.8739 0.5304 8.8713 0.5594 0.5312 8.8987 0.5423 0.5312 8.8550 0.5534 0.5489 4.2626 9.4033 9.4229 9.3607 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9073 0.4918 0.4974 0.4354 -0.8675 0.4309 -0.7627 0.5053 0.4729 0.4491 -0.8739 0.4696 -0.8713 0.4406 0.4688 -0.8987 0.4577 0.4688 -0.8550 0.4466 0.4511 0.7374 -0.4033 -0.4229 -0.3607 1.6668 0.7877 0.7736 0.7928 1.6726 0.7958 1.8656 0.7690 0.7942 0.7768 1.6763 0.8035 1.6897 0.7891 0.7959 1.6773 0.8074 0.8061 1.6966 0.7935 0.8079 3.5946 1.0122 0.9819 1.0507 1.6668 0.7877 0.7736 0.7928 1.6726 0.7958 1.8656 0.7690 0.7942 0.7768 1.6763 0.8035 1.6897 0.7891 0.7959 1.6773 0.8074 0.8061 1.6966 0.7935 0.8079 3.5946 1.0122 0.9819 1.0507 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 0.5598 0.4920 0.5458 0.2238 0.2814 0.7903 0.7961 0.6789 0.1637 0.2132 0.7666 0.8469 0.1089 0.6298 0.1718 0.7875 0.6745 0.1084 0.1098 0.6978 0.6408 0.7685 0.7219 0.8643 0.8059 1.0167 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 22 10 11 11 18 12 13 12 14 12 16 14 23 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009949011 -857.900395133506 17.71567 -16.96319 0.75247 3.55427 -3.14809 0.40618 7.10551 -6.52946 0.57604 1.03103 2.62068 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7155,1.5275,1.3293;1.0583,.9035,2.061;1.3679,1.4784,.4898;1.1995,-.1708,3.9137;.4415,1.8833,-2.6347;.1592,2.7924,-2.7456;-1.5106,.6496,.5453;-.2042,1.1935,1.0212;-.3634,1.3802,-2.4238;-2.2881,1.1207,.8525;1.5596,-.1591,3.0255;1.3668,-1.0414,2.6175;1.8229,-1.4641,-.9444;2.1266,-1.9657,-1.7038;.8601,-1.3624,-1.0474;2.1436,1.3174,-.6674;2.2831,.3621,-.7968;1.5942,1.603,-1.4395;.9778,-2.3662,1.686;.0672,-2.3001,1.381;1.5007,-2.2792,.8751;-1.8315,-.2182,-.5928;-1.7767,.5005,-1.8101;-.8214,-1.2225,-.6469;-3.0675,-.7936,-.4469; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 808.5370111382 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 1.890e-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 0.015 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7155,1.5275,1.3293;1.0583,.9035,2.061;1.3679,1.4784,.4898;1.1995,-.1708,3.9137;.4415,1.8833,-2.6347;.1592,2.7924,-2.7456;-1.5106,.6496,.5453;-.2042,1.1935,1.0212;-.3634,1.3802,-2.4238;-2.2881,1.1207,.8525;1.5596,-.1591,3.0255;1.3668,-1.0414,2.6175;1.8229,-1.4641,-.9444;2.1266,-1.9657,-1.7038;.8601,-1.3624,-1.0474;2.1436,1.3174,-.6674;2.2831,.3621,-.7968;1.5942,1.603,-1.4395;.9778,-2.3662,1.686;.0672,-2.3001,1.381;1.5007,-2.2792,.8751;-1.8315,-.2182,-.5928;-1.7767,.5005,-1.8101;-.8214,-1.2225,-.6469;-3.0675,-.7936,-.4469; -857.97947281 808.53701114 -1666.51648395 -2800.55848195 1134.04199801 -1710.79544103 852.81596823 2.00605465 50.999924057743 50.999924057743 101.999848115486 -54.245334912328 -4.637824034826 -58.883158947154 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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46.3246 46.4892 46.5305 46.8359 47.2468 47.5337 47.6213 47.7204 47.7564 47.8391 47.9572 48.0275 48.1146 48.1945 48.2748 48.4236 48.5981 48.9202 49.2746 49.4836 49.6567 49.7621 50.0433 51.0788 51.4859 51.9184 52.1140 52.4524 53.0749 53.3014 54.1983 54.5139 56.4790 61.8949 65.2170 65.4819 66.2418 67.7776 68.5474 68.8060 69.0262 69.3295 70.8600 72.3172 72.4838 73.8331 74.1881 74.5370 75.3674 75.8154 78.9675 80.1120 83.2631 87.6811 89.2341 89.5244 271.2131 687.9377 689.5776 691.6040 692.2145 694.6656 695.9416 698.1488 890.1530 891.2719 898.7405 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.907445 0.491936 0.497382 0.435377 -0.867653 0.431045 -0.762464 0.505370 0.472870 0.449156 -0.874100 0.469763 -0.871281 0.440572 0.468902 -0.898582 0.457530 0.468832 -0.855163 0.446579 0.451404 0.737023 -0.403290 -0.423011 -0.360752 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9074 0.5081 0.5026 0.5646 8.8677 0.5690 8.7625 0.4946 0.5271 0.5508 8.8741 0.5302 8.8713 0.5594 0.5311 8.8986 0.5425 0.5312 8.8552 0.5534 0.5486 4.2630 9.4033 9.4230 9.3608 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9074 0.4919 0.4974 0.4354 -0.8677 0.4310 -0.7625 0.5054 0.4729 0.4492 -0.8741 0.4698 -0.8713 0.4406 0.4689 -0.8986 0.4575 0.4688 -0.8552 0.4466 0.4514 0.7370 -0.4033 -0.4230 -0.3608 1.6667 0.7876 0.7736 0.7928 1.6726 0.7956 1.8659 0.7688 0.7943 0.7767 1.6760 0.8034 1.6898 0.7892 0.7957 1.6775 0.8076 0.8060 1.6965 0.7934 0.8077 3.5951 1.0122 0.9818 1.0506 1.6667 0.7876 0.7736 0.7928 1.6726 0.7956 1.8659 0.7688 0.7943 0.7767 1.6760 0.8034 1.6898 0.7892 0.7957 1.6775 0.8076 0.8060 1.6965 0.7934 0.8077 3.5951 1.0122 0.9818 1.0506 -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 0.5599 0.4918 0.5457 0.2236 0.2815 0.7903 0.7960 0.6790 0.1636 0.2131 0.7665 0.8474 0.1089 0.6297 0.1718 0.7875 0.6745 0.1086 0.1097 0.6978 0.6408 0.7686 0.7218 0.8643 0.8059 1.0167 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 22 10 11 11 18 12 13 12 14 12 16 14 23 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009950917 -857.900398607514 17.70120 -16.95354 0.74766 3.55875 -3.14979 0.40896 7.09367 -6.52237 0.57130 1.02598 2.60782 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.7155,1.5275,1.3293;1.0583,.9035,2.061;1.3679,1.4784,.4898;1.1995,-.1708,3.9137;.4415,1.8833,-2.6347;.1592,2.7924,-2.7456;-1.5106,.6496,.5453;-.2042,1.1935,1.0212;-.3634,1.3802,-2.4238;-2.2881,1.1207,.8525;1.5596,-.1591,3.0255;1.3668,-1.0414,2.6175;1.8229,-1.4641,-.9444;2.1266,-1.9657,-1.7038;.8601,-1.3624,-1.0474;2.1436,1.3174,-.6674;2.2831,.3621,-.7968;1.5942,1.603,-1.4395;.9778,-2.3662,1.686;.0672,-2.3001,1.381;1.5007,-2.2792,.8751;-1.8315,-.2182,-.5928;-1.7767,.5005,-1.8101;-.8214,-1.2225,-.6469;-3.0675,-.7936,-.4469; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 808.5370111382 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 1.890e-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 0.009 sec Total time needed 0.020 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 4 179.80200959999996 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