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:1.0597,1.8624,.5037;1.8666,1.2648,.7977;1.0589,1.9154,-.5457;2.8947,-.2989,.3076;1.1159,-1.1715,2.7005;.9355,-2.1052,2.5742;-.8779,.3174,1.2091;.2377,1.3379,.7701;.3162,-.722,2.388;-1.5506,.7289,1.76;2.8398,.2157,1.1285;2.3741,-.3647,1.7732;-1.5308,1.3064,-2.6085;-1.691,.7125,-3.3441;-1.967,.8915,-1.8495;1.0378,1.7862,-1.983;1.5043,.9559,-2.1558;.1047,1.6471,-2.2784;2.0882,-.9027,-1.3999;1.1885,-1.1182,-1.1045;2.3947,-1.6526,-1.9127;-1.4882,-.7208,.3404;-2.5549,-.1598,-.3804;-.4948,-1.1425,-.5741;-1.9089,-1.7922,1.0923; 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 820.8222830001 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 1.892e-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 0.008 sec Total time needed 0.018 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:1.0597,1.8624,.5037;1.8666,1.2648,.7977;1.0589,1.9154,-.5457;2.8947,-.2989,.3076;1.1159,-1.1715,2.7005;.9355,-2.1052,2.5742;-.8779,.3174,1.2091;.2377,1.3379,.7701;.3162,-.722,2.388;-1.5506,.7289,1.76;2.8398,.2157,1.1285;2.3741,-.3647,1.7732;-1.5308,1.3064,-2.6085;-1.691,.7125,-3.3441;-1.967,.8915,-1.8495;1.0378,1.7862,-1.983;1.5043,.9559,-2.1558;.1047,1.6471,-2.2784;2.0882,-.9027,-1.3999;1.1885,-1.1182,-1.1045;2.3947,-1.6526,-1.9127;-1.4882,-.7208,.3404;-2.5549,-.1598,-.3804;-.4948,-1.1425,-.5741;-1.9089,-1.7922,1.0923; -857.98200840 820.82228300 -1678.80429140 -2824.65627960 1145.85198820 -1710.76823757 852.78622917 2.00609271 51.000091701714 51.000091701714 102.000183403429 -54.236603637622 -4.636770766738 -58.873374404360 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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-530.8899 -530.8634 -530.8123 -530.6896 -192.0985 -35.6096 -34.4127 -34.1211 -32.4072 -31.3105 -31.0790 -30.8806 -30.6396 -30.6061 -30.3352 -17.8046 -17.7082 -17.5212 -17.1546 -16.8099 -16.7783 -16.7292 -16.4262 -15.9125 -15.1905 -15.1284 -14.0827 -13.5409 -13.3698 -13.1703 -13.0525 -12.7834 -12.7185 -12.4971 -12.3619 -12.0135 -11.9663 -11.4079 -11.2923 -11.1496 -10.7902 -10.6983 -10.5667 -10.5201 -10.3701 2.1484 3.1102 3.2258 3.9441 4.8204 5.4287 5.9595 6.0611 6.5599 6.9436 7.5408 8.0824 8.3127 8.7891 9.0551 9.4427 9.8300 11.0556 12.0346 12.9420 13.9833 15.1630 20.3461 20.9369 22.2133 22.4567 23.0199 23.2590 23.6183 24.4025 24.6560 24.7938 25.4402 25.5865 25.8982 25.9647 26.1613 26.5643 27.0902 27.4335 27.7993 28.3486 28.9463 29.4756 29.6575 30.2076 30.7122 30.9409 31.2319 31.4562 31.8396 32.0800 32.6456 32.8061 33.2733 33.3879 33.5027 34.0341 34.4425 34.6585 35.0629 35.2692 35.5346 35.7846 36.2546 36.6700 36.9479 37.4939 37.9510 38.6352 39.2643 40.5290 41.3638 41.7193 45.2937 45.7604 46.1433 46.5805 46.7082 47.1478 47.3846 47.5594 47.6969 47.7123 47.8148 47.9306 47.9450 48.0390 48.2312 48.4283 48.4819 48.5420 48.7495 48.9941 49.0433 49.4450 50.0992 50.4498 51.0160 51.4482 51.8088 52.2730 52.5322 53.2794 53.6238 54.3241 55.7287 56.3396 61.2300 65.6121 66.5572 66.7693 66.9510 67.9441 68.2422 68.5211 68.8021 70.2097 72.1524 72.4238 72.5026 73.3575 73.8825 74.5102 74.8598 77.8499 78.3771 83.4166 87.8651 88.9868 89.3515 270.7564 688.2163 689.6639 690.3968 692.5381 694.0806 695.3452 697.7489 890.2482 891.5405 899.4380 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 -0.891174 0.488759 0.496732 0.449359 -0.856072 0.434614 -0.780057 0.496945 0.462701 0.453279 -0.881766 0.463744 -0.856693 0.431242 0.474126 -0.884365 0.445563 0.472043 -0.873792 0.464137 0.437026 0.727925 -0.397701 -0.412436 -0.364137 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 8.8912 0.5112 0.5033 0.5506 8.8561 0.5654 8.7801 0.5031 0.5373 0.5467 8.8818 0.5363 8.8567 0.5688 0.5259 8.8844 0.5544 0.5280 8.8738 0.5359 0.5630 4.2721 9.3977 9.4124 9.3641 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 -0.8912 0.4888 0.4967 0.4494 -0.8561 0.4346 -0.7801 0.4969 0.4627 0.4533 -0.8818 0.4637 -0.8567 0.4312 0.4741 -0.8844 0.4456 0.4720 -0.8738 0.4641 0.4370 0.7279 -0.3977 -0.4124 -0.3641 1.6927 0.7872 0.7774 0.8111 1.6850 0.7937 1.8656 0.7793 0.7989 0.7734 1.6937 0.8093 1.6865 0.7953 0.7890 1.6875 0.8113 0.8027 1.6741 0.8013 0.7921 3.6181 1.0181 0.9929 1.0476 1.6927 0.7872 0.7774 0.8111 1.6850 0.7937 1.8656 0.7793 0.7989 0.7734 1.6937 0.8093 1.6865 0.7953 0.7890 1.6875 0.8113 0.8027 1.6741 0.8013 0.7921 3.6181 1.0181 0.9929 1.0476 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 0.5248 0.5140 0.5806 0.2628 0.2631 0.7183 0.7928 0.7013 0.1468 0.1905 0.7658 0.7753 0.6610 0.7961 0.6932 0.1580 0.7311 0.6421 0.6876 0.7908 0.1023 0.8904 0.8465 1.0125 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 19 23 21 22 21 23 21 24 -0.010499874 -857.901012237681 15.31571 -14.67905 0.63666 6.89509 -7.66996 -0.77487 -2.85033 1.92846 -0.92187 1.36221 3.46247 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:1.0596,1.8622,.5037;1.8671,1.2647,.7962;1.0572,1.9156,-.5457;2.8953,-.2978,.3073;1.1158,-1.1712,2.7021;.9363,-2.105,2.5759;-.8777,.3167,1.2103;.238,1.3375,.7709;.3169,-.7224,2.3867;-1.5505,.7279,1.7612;2.8396,.2157,1.1289;2.3731,-.3655,1.7723;-1.531,1.3065,-2.609;-1.6912,.7121,-3.3441;-1.9668,.8919,-1.8498;1.0374,1.7861,-1.983;1.5046,.9561,-2.1555;.1047,1.6464,-2.2792;2.0886,-.9031,-1.3998;1.1887,-1.1177,-1.1045;2.3946,-1.6536,-1.912;-1.4882,-.7203,.3402;-2.5544,-.158,-.3802;-.4947,-1.1409,-.5744;-1.9097,-1.7928,1.0901; 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 820.8169410553 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 1.891e-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 0.007 sec Total time needed 0.017 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:1.0596,1.8622,.5037;1.8671,1.2647,.7962;1.0572,1.9156,-.5457;2.8953,-.2978,.3073;1.1158,-1.1712,2.7021;.9363,-2.105,2.5759;-.8777,.3167,1.2103;.238,1.3375,.7709;.3169,-.7224,2.3867;-1.5505,.7279,1.7612;2.8396,.2157,1.1289;2.3731,-.3655,1.7723;-1.531,1.3065,-2.609;-1.6912,.7121,-3.3441;-1.9668,.8919,-1.8498;1.0374,1.7861,-1.983;1.5046,.9561,-2.1555;.1047,1.6464,-2.2792;2.0886,-.9031,-1.3998;1.1887,-1.1177,-1.1045;2.3946,-1.6536,-1.912;-1.4882,-.7203,.3402;-2.5544,-.158,-.3802;-.4947,-1.1409,-.5744;-1.9097,-1.7928,1.0901; -857.98202256 820.81694106 -1678.79896362 -2824.64074214 1145.84177852 -1710.76929653 852.78727396 2.00609149 51.000091870779 51.000091870779 102.000183741558 -54.236697500241 -4.636781071336 -58.873478571577 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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46.1451 46.5791 46.7077 47.1471 47.3850 47.5574 47.6958 47.7113 47.8138 47.9285 47.9441 48.0370 48.2315 48.4257 48.4817 48.5421 48.7471 48.9943 49.0469 49.4434 50.0972 50.4466 51.0141 51.4475 51.8076 52.2713 52.5285 53.2798 53.6246 54.3265 55.7359 56.3356 61.2335 65.6179 66.5594 66.7745 66.9563 67.9515 68.2436 68.5229 68.8043 70.2080 72.1526 72.4269 72.5001 73.3604 73.8813 74.5140 74.8592 77.8433 78.3755 83.4177 87.8650 88.9899 89.3520 270.7573 688.2196 689.6700 690.3987 692.5460 694.0818 695.3442 697.7479 890.2488 891.5402 899.4375 -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 -0.891139 0.488733 0.496723 0.449352 -0.856066 0.434531 -0.780015 0.496959 0.462752 0.453341 -0.881697 0.463633 -0.856675 0.431227 0.474124 -0.884338 0.445542 0.472034 -0.873842 0.464101 0.437049 0.727849 -0.397624 -0.412452 -0.364102 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 8.8911 0.5113 0.5033 0.5506 8.8561 0.5655 8.7800 0.5030 0.5372 0.5467 8.8817 0.5364 8.8567 0.5688 0.5259 8.8843 0.5545 0.5280 8.8738 0.5359 0.5630 4.2722 9.3976 9.4125 9.3641 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 -0.8911 0.4887 0.4967 0.4494 -0.8561 0.4345 -0.7800 0.4970 0.4628 0.4533 -0.8817 0.4636 -0.8567 0.4312 0.4741 -0.8843 0.4455 0.4720 -0.8738 0.4641 0.4370 0.7278 -0.3976 -0.4125 -0.3641 1.6927 0.7872 0.7774 0.8111 1.6851 0.7937 1.8657 0.7792 0.7989 0.7733 1.6937 0.8095 1.6866 0.7953 0.7890 1.6875 0.8114 0.8027 1.6740 0.8014 0.7921 3.6182 1.0182 0.9928 1.0476 1.6927 0.7872 0.7774 0.8111 1.6851 0.7937 1.8657 0.7792 0.7989 0.7733 1.6937 0.8095 1.6866 0.7953 0.7890 1.6875 0.8114 0.8027 1.6740 0.8014 0.7921 3.6182 1.0182 0.9928 1.0476 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 0.5247 0.5141 0.5807 0.2629 0.2631 0.7184 0.7929 0.7011 0.1470 0.1905 0.7657 0.7753 0.6609 0.7961 0.6932 0.1580 0.7312 0.6420 0.6876 0.7908 0.1023 0.8905 0.8465 1.0126 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 19 23 21 22 21 23 21 24 -0.010499929 -857.901020923581 15.31684 -14.67975 0.63710 6.88800 -7.66392 -0.77592 -2.84826 1.92402 -0.92424 1.36462 3.46858 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:1.0591,1.8621,.5037;1.8664,1.2648,.7973;1.0575,1.915,-.5457;2.8952,-.298,.307;1.1163,-1.1706,2.7024;.9369,-2.1047,2.578;-.8773,.3155,1.2118;.2374,1.3372,.7706;.3171,-.7225,2.3866;-1.5501,.7262,1.7632;2.8396,.2159,1.1283;2.3735,-.365,1.7723;-1.5312,1.3065,-2.6098;-1.6914,.7112,-3.3442;-1.9669,.8924,-1.8502;1.037,1.7857,-1.983;1.5043,.956,-2.156;.1043,1.6462,-2.2795;2.0889,-.9036,-1.3999;1.1889,-1.1174,-1.1045;2.3946,-1.6548,-1.9112;-1.4882,-.7195,.3398;-2.554,-.1553,-.3797;-.4945,-1.1385,-.5755;-1.9102,-1.7938,1.087; 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 820.8463945666 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 1.891e-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 0.007 sec Total time needed 0.018 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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46.1458 46.5795 46.7071 47.1487 47.3863 47.5580 47.6977 47.7123 47.8141 47.9295 47.9453 48.0374 48.2316 48.4259 48.4852 48.5418 48.7481 48.9965 49.0489 49.4445 50.0971 50.4450 51.0127 51.4484 51.8064 52.2716 52.5257 53.2803 53.6276 54.3245 55.7363 56.3316 61.2368 65.6242 66.5611 66.7795 66.9613 67.9530 68.2477 68.5265 68.8064 70.2061 72.1533 72.4280 72.4972 73.3651 73.8806 74.5154 74.8620 77.8299 78.3773 83.4180 87.8652 88.9903 89.3529 270.7560 688.2220 689.6728 690.4005 692.5496 694.0790 695.3436 697.7469 890.2476 891.5403 899.4370 -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 -0.891130 0.488747 0.496748 0.449379 -0.856192 0.434480 -0.779978 0.497019 0.462780 0.453355 -0.881752 0.463650 -0.856684 0.431223 0.474116 -0.884356 0.445557 0.472066 -0.873828 0.464077 0.437032 0.727800 -0.397588 -0.412463 -0.364059 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 8.8911 0.5113 0.5033 0.5506 8.8562 0.5655 8.7800 0.5030 0.5372 0.5466 8.8818 0.5364 8.8567 0.5688 0.5259 8.8844 0.5544 0.5279 8.8738 0.5359 0.5630 4.2722 9.3976 9.4125 9.3641 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 -0.8911 0.4887 0.4967 0.4494 -0.8562 0.4345 -0.7800 0.4970 0.4628 0.4534 -0.8818 0.4636 -0.8567 0.4312 0.4741 -0.8844 0.4456 0.4721 -0.8738 0.4641 0.4370 0.7278 -0.3976 -0.4125 -0.3641 1.6928 0.7872 0.7773 0.8111 1.6849 0.7938 1.8658 0.7792 0.7989 0.7733 1.6937 0.8095 1.6866 0.7953 0.7890 1.6875 0.8113 0.8027 1.6740 0.8014 0.7921 3.6182 1.0183 0.9928 1.0477 1.6928 0.7872 0.7773 0.8111 1.6849 0.7938 1.8658 0.7792 0.7989 0.7733 1.6937 0.8095 1.6866 0.7953 0.7890 1.6875 0.8113 0.8027 1.6740 0.8014 0.7921 3.6182 1.0183 0.9928 1.0477 -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 0.5247 0.5141 0.5807 0.2629 0.2631 0.7183 0.7929 0.7009 0.1470 0.1904 0.7657 0.7753 0.6609 0.7961 0.6931 0.1581 0.7312 0.6420 0.6876 0.7908 0.1023 0.8905 0.8464 1.0127 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 19 23 21 22 21 23 21 24 -0.010500217 -857.901031021464 15.31660 -14.67997 0.63663 6.87731 -7.65528 -0.77797 -2.83769 1.91756 -0.92013 1.36278 3.46391 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:1.059,1.862,.5038;1.8664,1.2645,.7968;1.0567,1.9147,-.5456;2.8949,-.299,.3074;1.1164,-1.1704,2.7021;.9369,-2.1045,2.5773;-.8773,.3154,1.212;.2375,1.3376,.7717;.3168,-.7219,2.3875;-1.55,.7258,1.7636;2.8396,.2158,1.1281;2.374,-.3644,1.7731;-1.5312,1.3064,-2.6101;-1.6917,.7115,-3.3448;-1.9671,.8924,-1.8506;1.0369,1.7855,-1.983;1.5039,.9557,-2.1562;.1041,1.6464,-2.2795;2.0892,-.9041,-1.3992;1.189,-1.1182,-1.1046;2.3948,-1.6544,-1.9118;-1.488,-.7194,.3394;-2.5541,-.1549,-.3795;-.4944,-1.138,-.5761;-1.9093,-1.7937,1.0868; 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 820.8605282837 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 1.893e-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 0.007 sec Total time needed 0.018 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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46.1433 46.5804 46.7065 47.1499 47.3882 47.5593 47.6999 47.7139 47.8156 47.9312 47.9470 48.0386 48.2336 48.4286 48.4865 48.5444 48.7503 48.9988 49.0447 49.4460 50.0987 50.4454 51.0138 51.4505 51.8063 52.2734 52.5268 53.2811 53.6261 54.3226 55.7327 56.3321 61.2352 65.6250 66.5588 66.7804 66.9599 67.9527 68.2478 68.5259 68.8075 70.2062 72.1551 72.4253 72.4983 73.3625 73.8840 74.5157 74.8637 77.8304 78.3815 83.4191 87.8644 88.9856 89.3542 270.7562 688.2200 689.6723 690.4009 692.5480 694.0802 695.3446 697.7471 890.2464 891.5395 899.4360 -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 -0.891155 0.488773 0.496773 0.449423 -0.856218 0.434501 -0.779944 0.496994 0.462750 0.453317 -0.881799 0.463667 -0.856668 0.431217 0.474115 -0.884324 0.445534 0.472073 -0.873811 0.464099 0.436998 0.727862 -0.397652 -0.412461 -0.364064 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 8.8912 0.5112 0.5032 0.5506 8.8562 0.5655 8.7799 0.5030 0.5373 0.5467 8.8818 0.5363 8.8567 0.5688 0.5259 8.8843 0.5545 0.5279 8.8738 0.5359 0.5630 4.2721 9.3977 9.4125 9.3641 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 -0.8912 0.4888 0.4968 0.4494 -0.8562 0.4345 -0.7799 0.4970 0.4627 0.4533 -0.8818 0.4637 -0.8567 0.4312 0.4741 -0.8843 0.4455 0.4721 -0.8738 0.4641 0.4370 0.7279 -0.3977 -0.4125 -0.3641 1.6927 0.7871 0.7773 0.8111 1.6848 0.7938 1.8658 0.7792 0.7989 0.7733 1.6937 0.8094 1.6866 0.7953 0.7890 1.6875 0.8113 0.8027 1.6740 0.8013 0.7921 3.6182 1.0182 0.9928 1.0477 1.6927 0.7871 0.7773 0.8111 1.6848 0.7938 1.8658 0.7792 0.7989 0.7733 1.6937 0.8094 1.6866 0.7953 0.7890 1.6875 0.8113 0.8027 1.6740 0.8013 0.7921 3.6182 1.0182 0.9928 1.0477 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 0.5247 0.5140 0.5808 0.2629 0.2631 0.7182 0.7929 0.7009 0.1470 0.1904 0.7657 0.7754 0.6610 0.7961 0.6931 0.1581 0.7313 0.6420 0.6876 0.7908 0.1023 0.8904 0.8464 1.0127 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 19 23 21 22 21 23 21 24 -0.010500111 -857.901012009067 15.31296 -14.67826 0.63469 6.87550 -7.65318 -0.77768 -2.83524 1.91519 -0.92004 1.36165 3.46105 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:1.0589,1.8618,.5038;1.8662,1.2643,.7971;1.057,1.9146,-.5456;2.895,-.2984,.307;1.1163,-1.1701,2.7026;.9373,-2.1044,2.578;-.8773,.3152,1.2124;.2374,1.3374,.7716;.317,-.7219,2.3868;-1.5501,.7256,1.764;2.8395,.2157,1.1282;2.3738,-.3652,1.7726;-1.5316,1.3067,-2.6105;-1.6917,.7114,-3.345;-1.9673,.8928,-1.8507;1.0365,1.7855,-1.9829;1.5038,.9559,-2.1563;.1037,1.6462,-2.2793;2.0892,-.904,-1.3998;1.1894,-1.1183,-1.1039;2.3951,-1.6553,-1.9109;-1.4878,-.7192,.3393;-2.5538,-.1542,-.3795;-.4942,-1.1374,-.5764;-1.9091,-1.7938,1.0862; 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 820.8593739758 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 1.893e-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 0.007 sec Total time needed 0.018 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:1.0589,1.8618,.5038;1.8662,1.2643,.7971;1.057,1.9146,-.5456;2.895,-.2984,.307;1.1163,-1.1701,2.7026;.9373,-2.1044,2.578;-.8773,.3152,1.2124;.2374,1.3374,.7716;.317,-.7219,2.3868;-1.5501,.7256,1.764;2.8395,.2157,1.1282;2.3738,-.3652,1.7726;-1.5316,1.3067,-2.6105;-1.6917,.7114,-3.345;-1.9673,.8928,-1.8507;1.0365,1.7855,-1.9829;1.5038,.9559,-2.1563;.1037,1.6462,-2.2793;2.0892,-.904,-1.3998;1.1894,-1.1183,-1.1039;2.3951,-1.6553,-1.9109;-1.4878,-.7192,.3393;-2.5538,-.1542,-.3795;-.4942,-1.1374,-.5764;-1.9091,-1.7938,1.0862; -857.98204758 820.85937398 -1678.84142156 -2824.72810092 1145.88667936 -1710.76839772 852.78635014 2.00609261 51.000090170613 51.000090170613 102.000180341225 -54.236616288486 -4.636791115259 -58.873407403745 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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46.1406 46.5803 46.7048 47.1495 47.3863 47.5582 47.6980 47.7137 47.8141 47.9302 47.9462 48.0374 48.2331 48.4272 48.4856 48.5431 48.7491 48.9971 49.0414 49.4452 50.0981 50.4442 51.0120 51.4511 51.8040 52.2718 52.5237 53.2805 53.6278 54.3234 55.7368 56.3287 61.2318 65.6259 66.5544 66.7819 66.9588 67.9524 68.2473 68.5264 68.8043 70.2047 72.1556 72.4234 72.4958 73.3617 73.8803 74.5140 74.8625 77.8303 78.3803 83.4173 87.8616 88.9814 89.3535 270.7514 688.2201 689.6730 690.3989 692.5514 694.0776 695.3440 697.7480 890.2441 891.5375 899.4352 -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 -0.891126 0.488760 0.496765 0.449392 -0.856237 0.434457 -0.779971 0.496998 0.462773 0.453345 -0.881775 0.463670 -0.856662 0.431224 0.474104 -0.884346 0.445552 0.472090 -0.873827 0.464091 0.437011 0.727907 -0.397694 -0.412470 -0.364031 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 8.8911 0.5112 0.5032 0.5506 8.8562 0.5655 8.7800 0.5030 0.5372 0.5467 8.8818 0.5363 8.8567 0.5688 0.5259 8.8843 0.5544 0.5279 8.8738 0.5359 0.5630 4.2721 9.3977 9.4125 9.3640 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 -0.8911 0.4888 0.4968 0.4494 -0.8562 0.4345 -0.7800 0.4970 0.4628 0.4533 -0.8818 0.4637 -0.8567 0.4312 0.4741 -0.8843 0.4456 0.4721 -0.8738 0.4641 0.4370 0.7279 -0.3977 -0.4125 -0.3640 1.6928 0.7872 0.7773 0.8111 1.6848 0.7938 1.8658 0.7792 0.7989 0.7733 1.6937 0.8094 1.6866 0.7953 0.7890 1.6875 0.8113 0.8027 1.6740 0.8013 0.7921 3.6181 1.0182 0.9928 1.0477 1.6928 0.7872 0.7773 0.8111 1.6848 0.7938 1.8658 0.7792 0.7989 0.7733 1.6937 0.8094 1.6866 0.7953 0.7890 1.6875 0.8113 0.8027 1.6740 0.8013 0.7921 3.6181 1.0182 0.9928 1.0477 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 0.5247 0.5140 0.5808 0.2629 0.2631 0.7182 0.7930 0.7008 0.1470 0.1903 0.7657 0.7753 0.6609 0.7961 0.6931 0.1581 0.7313 0.6419 0.6876 0.7908 0.1023 0.8903 0.8464 1.0128 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 19 23 21 22 21 23 21 24 -0.010500326 -857.901022163897 15.31261 -14.67649 0.63613 6.87181 -7.65130 -0.77948 -2.83283 1.91367 -0.91916 1.36276 3.46385 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:1.0586,1.8616,.5038;1.8661,1.2642,.797;1.0568,1.9144,-.5456;2.8952,-.2981,.3071;1.1166,-1.1699,2.7028;.9375,-2.1042,2.5794;-.8771,.3146,1.2136;.2373,1.337,.7713;.3173,-.722,2.3865;-1.55,.7249,1.7651;2.8395,.2159,1.1284;2.3736,-.365,1.7726;-1.5319,1.307,-2.611;-1.6919,.7112,-3.3452;-1.9675,.8934,-1.8511;1.036,1.7854,-1.9829;1.5036,.9558,-2.1561;.1034,1.6458,-2.2797;2.0901,-.9051,-1.3987;1.1892,-1.118,-1.1052;2.3953,-1.6558,-1.911;-1.4877,-.7188,.3393;-2.5534,-.1528,-.3793;-.494,-1.136,-.5768;-1.9093,-1.7945,1.0846; 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 820.8598253308 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 1.893e-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 0.007 sec Total time needed 0.018 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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46.5799 46.7042 47.1498 47.3890 47.5586 47.6988 47.7131 47.8156 47.9294 47.9456 48.0371 48.2333 48.4288 48.4870 48.5446 48.7487 48.9978 49.0436 49.4454 50.0978 50.4415 51.0109 51.4516 51.8025 52.2730 52.5235 53.2815 53.6276 54.3221 55.7384 56.3270 61.2343 65.6288 66.5553 66.7868 66.9601 67.9587 68.2487 68.5252 68.8102 70.2050 72.1568 72.4261 72.4950 73.3618 73.8877 74.5169 74.8610 77.8270 78.3801 83.4171 87.8591 88.9817 89.3553 270.7499 688.2221 689.6748 690.3994 692.5546 694.0821 695.3423 697.7479 890.2447 891.5361 899.4334 -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 -0.891145 0.488744 0.496769 0.449441 -0.856316 0.434444 -0.779939 0.497044 0.462807 0.453354 -0.881824 0.463674 -0.856638 0.431217 0.474090 -0.884278 0.445491 0.472099 -0.873847 0.464081 0.437006 0.727940 -0.397721 -0.412489 -0.364002 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 8.8911 0.5113 0.5032 0.5506 8.8563 0.5656 8.7799 0.5030 0.5372 0.5466 8.8818 0.5363 8.8566 0.5688 0.5259 8.8843 0.5545 0.5279 8.8738 0.5359 0.5630 4.2721 9.3977 9.4125 9.3640 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 -0.8911 0.4887 0.4968 0.4494 -0.8563 0.4344 -0.7799 0.4970 0.4628 0.4534 -0.8818 0.4637 -0.8566 0.4312 0.4741 -0.8843 0.4455 0.4721 -0.8738 0.4641 0.4370 0.7279 -0.3977 -0.4125 -0.3640 1.6928 0.7872 0.7773 0.8111 1.6847 0.7938 1.8659 0.7792 0.7989 0.7733 1.6936 0.8094 1.6867 0.7953 0.7890 1.6875 0.8113 0.8027 1.6739 0.8013 0.7921 3.6180 1.0181 0.9927 1.0478 1.6928 0.7872 0.7773 0.8111 1.6847 0.7938 1.8659 0.7792 0.7989 0.7733 1.6936 0.8094 1.6867 0.7953 0.7890 1.6875 0.8113 0.8027 1.6739 0.8013 0.7921 3.6180 1.0181 0.9927 1.0478 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 0.5246 0.5140 0.5808 0.2630 0.2631 0.7182 0.7930 0.7007 0.1470 0.1903 0.7657 0.7753 0.6609 0.7961 0.6931 0.1581 0.7314 0.6419 0.6876 0.7908 0.1023 0.8902 0.8463 1.0128 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 19 23 21 22 21 23 21 24 -0.010500063 -857.901032468205 15.31090 -14.67640 0.63450 6.86736 -7.64642 -0.77906 -2.83127 1.91027 -0.92100 1.36300 3.46447 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:1.0587,1.8616,.5038;1.8663,1.2642,.7966;1.0562,1.9143,-.5457;2.8945,-.2991,.3072;1.1167,-1.17,2.7025;.9373,-2.1042,2.5787;-.8771,.3146,1.2135;.2374,1.3372,.7719;.3172,-.7218,2.3872;-1.55,.7248,1.7651;2.8395,.2158,1.128;2.3738,-.3641,1.7731;-1.5317,1.3069,-2.6109;-1.6921,.7117,-3.3454;-1.9676,.8932,-1.8512;1.0362,1.7852,-1.983;1.5035,.9556,-2.1563;.1035,1.646,-2.2799;2.0898,-.9045,-1.3996;1.1898,-1.1183,-1.104;2.3954,-1.6559,-1.9107;-1.4877,-.7188,.3393;-2.5534,-.153,-.3793;-.494,-1.1358,-.5769;-1.9092,-1.7947,1.0844; 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 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 820.8732381911 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 1.893e-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 0.010 sec Total time needed 0.021 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:1.0587,1.8616,.5038;1.8663,1.2642,.7966;1.0562,1.9143,-.5457;2.8945,-.2991,.3072;1.1167,-1.17,2.7025;.9373,-2.1042,2.5787;-.8771,.3146,1.2135;.2374,1.3372,.7719;.3172,-.7218,2.3872;-1.55,.7248,1.7651;2.8395,.2158,1.128;2.3738,-.3641,1.7731;-1.5317,1.3069,-2.6109;-1.6921,.7117,-3.3454;-1.9676,.8932,-1.8512;1.0362,1.7852,-1.983;1.5035,.9556,-2.1563;.1035,1.646,-2.2799;2.0898,-.9045,-1.3996;1.1898,-1.1183,-1.104;2.3954,-1.6559,-1.9107;-1.4877,-.7188,.3393;-2.5534,-.153,-.3793;-.494,-1.1358,-.5769;-1.9092,-1.7947,1.0844; -857.98206283 820.87323819 -1678.85530103 -2824.75700084 1145.90169982 -1710.76918916 852.78712632 2.00609172 51.000089280627 51.000089280627 102.000178561255 -54.236684413183 -4.636802620659 -58.873487033842 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 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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:1.0587,1.8616,.5038;1.8663,1.2642,.7966;1.0562,1.9143,-.5457;2.8945,-.2991,.3072;1.1167,-1.17,2.7025;.9373,-2.1042,2.5787;-.8771,.3146,1.2135;.2374,1.3372,.7719;.3172,-.7218,2.3872;-1.55,.7248,1.7651;2.8395,.2158,1.128;2.3738,-.3641,1.7731;-1.5317,1.3069,-2.6109;-1.6921,.7117,-3.3454;-1.9676,.8932,-1.8512;1.0362,1.7852,-1.983;1.5035,.9556,-2.1563;.1035,1.646,-2.2799;2.0898,-.9045,-1.3996;1.1898,-1.1183,-1.104;2.3954,-1.6559,-1.9107;-1.4877,-.7188,.3393;-2.5534,-.153,-.3793;-.494,-1.1358,-.5769;-1.9092,-1.7947,1.0844; 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 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 820.8732381911 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 1.893e-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 0.016 sec Total time needed 0.027 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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