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:.813,1.4608,1.2728;1.1903,.6771,1.8419;1.4162,1.6121,.4218;1.6964,-1.2612,1.9496;-.206,2.5672,-2.0927;-.5144,3.4696,-1.9961;-1.4318,.9246,.1668;-.1108,1.2261,.92;-.8203,2.0191,-1.5861;-2.2039,1.2758,.6184;1.7634,-.4612,2.5462;1.3276,-.6902,3.3699;1.7243,-.9281,-1.6317;1.9969,-1.3103,-2.4684;.7514,-.855,-1.667;2.064,1.7499,-.8519;1.3702,2.1558,-1.4179;2.1793,.8476,-1.2035;1.4056,-2.4038,.8406;1.7235,-2.0644,-.0101;.443,-2.3761,.7595;-1.6969,-.4667,-.2828;-1.2496,-1.3818,.6854;-3.0326,-.6414,-.5385;-.9276,-.6639,-1.4592; 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 820.5880791754 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 1.918e-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 0.030 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:.813,1.4608,1.2728;1.1903,.6771,1.8419;1.4162,1.6121,.4218;1.6964,-1.2612,1.9496;-.206,2.5672,-2.0927;-.5144,3.4696,-1.9961;-1.4318,.9246,.1668;-.1108,1.2261,.92;-.8203,2.0191,-1.5861;-2.2039,1.2758,.6184;1.7634,-.4612,2.5462;1.3276,-.6902,3.3699;1.7243,-.9281,-1.6317;1.9969,-1.3103,-2.4684;.7514,-.855,-1.667;2.064,1.7499,-.8519;1.3702,2.1558,-1.4179;2.1793,.8476,-1.2035;1.4056,-2.4038,.8406;1.7235,-2.0644,-.0101;.443,-2.3761,.7595;-1.6969,-.4667,-.2828;-1.2496,-1.3818,.6854;-3.0326,-.6414,-.5385;-.9276,-.6639,-1.4592; -857.98242988 820.58807918 -1678.57050905 -2824.49388803 1145.92337898 -1710.77872024 852.79629037 2.00608133 50.999984361855 50.999984361855 101.999968723710 -54.239708092797 -4.638485430582 -58.878193523379 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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-530.9251 -530.8108 -530.7393 -530.5388 -191.9367 -35.4339 -34.2265 -33.9939 -32.2933 -31.2472 -31.0998 -30.9535 -30.6094 -30.3809 -30.2781 -17.8791 -17.6034 -17.4762 -17.0924 -16.8966 -16.8558 -16.6041 -16.3467 -15.7043 -15.1377 -14.9401 -14.0183 -13.5770 -13.2982 -13.0651 -12.8753 -12.7099 -12.5806 -12.4188 -12.1355 -11.9418 -11.8253 -11.2484 -11.1306 -10.9970 -10.8742 -10.7704 -10.5393 -10.4036 -10.3024 2.2351 3.0883 3.3923 3.9013 4.9040 5.2617 5.9683 6.5071 6.8108 6.9495 7.7935 8.2457 8.4562 8.8326 9.1417 9.5011 10.0568 11.0951 12.0825 13.1627 14.2996 15.2857 20.3094 21.2352 21.9879 22.5806 22.8537 23.3571 23.5699 24.0120 24.2175 24.7344 25.1944 25.3902 25.9627 26.3223 26.5436 26.9685 27.2878 27.5185 27.8172 28.1073 28.6819 29.4907 29.8514 30.3276 30.5578 30.6149 31.2748 31.7085 31.8615 32.1194 32.3218 32.6329 32.9669 33.4636 33.5726 34.2248 34.3211 34.8421 35.1602 35.7848 35.9994 36.3808 36.5447 37.0358 37.2777 37.5925 38.2076 38.8416 39.2401 40.6422 41.5495 42.0320 45.3822 45.9164 46.0931 46.4662 46.7545 47.2663 47.4123 47.5997 47.6492 47.6694 47.7810 47.8669 47.9122 48.0025 48.2389 48.3759 48.5253 48.7609 48.9448 49.2060 49.5316 49.7815 50.3163 50.6714 50.9766 51.2524 51.3987 52.5674 52.6421 53.0928 53.4510 53.6564 54.6785 56.5581 61.3796 65.1286 65.9090 66.4704 66.8090 68.2310 68.8028 69.1805 69.4831 70.5031 72.0874 72.4898 73.2106 73.6130 74.0709 75.3415 75.6227 78.2552 79.1220 83.2822 87.8904 89.1812 89.4599 270.6892 688.4203 689.0152 691.1905 692.6934 694.6672 695.3408 698.0500 890.2674 891.4768 899.3248 -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 -0.906495 0.497776 0.491454 0.473510 -0.847586 0.429341 -0.782118 0.502038 0.460231 0.449348 -0.874111 0.437583 -0.875437 0.440654 0.474346 -0.888839 0.461960 0.458726 -0.873540 0.447490 0.456527 0.742079 -0.400934 -0.359315 -0.414690 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 8.9065 0.5022 0.5085 0.5265 8.8476 0.5707 8.7821 0.4980 0.5398 0.5507 8.8741 0.5624 8.8754 0.5593 0.5257 8.8888 0.5380 0.5413 8.8735 0.5525 0.5435 4.2579 9.4009 9.3593 9.4147 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 -0.9065 0.4978 0.4915 0.4735 -0.8476 0.4293 -0.7821 0.5020 0.4602 0.4493 -0.8741 0.4376 -0.8754 0.4407 0.4743 -0.8888 0.4620 0.4587 -0.8735 0.4475 0.4565 0.7421 -0.4009 -0.3593 -0.4147 1.6662 0.7790 0.7820 0.8025 1.6860 0.7973 1.8572 0.7755 0.7949 0.7788 1.6819 0.7908 1.6888 0.7890 0.7922 1.6898 0.8097 0.8071 1.6874 0.8134 0.8012 3.5919 1.0113 1.0565 0.9920 1.6662 0.7790 0.7820 0.8025 1.6860 0.7973 1.8572 0.7755 0.7949 0.7788 1.6819 0.7908 1.6888 0.7890 0.7922 1.6898 0.8097 0.8071 1.6874 0.8134 0.8012 3.5919 1.0113 1.0565 0.9920 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 0.5231 0.5085 0.5599 0.2515 0.2737 0.6052 0.1956 0.7967 0.7220 0.1420 0.2053 0.7685 0.7795 0.7883 0.7875 0.6613 0.1108 0.1200 0.6666 0.6956 0.7203 0.7251 0.8996 1.0217 0.8240 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 10 11 12 13 12 14 12 17 14 24 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010396743 -857.901454097434 16.43425 -15.96203 0.47222 7.55864 -6.50367 1.05497 2.21847 -2.10333 0.11514 1.16155 2.95243 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:.8131,1.461,1.2729;1.1898,.6766,1.8416;1.416,1.6125,.4219;1.6957,-1.2618,1.9501;-.2057,2.5669,-2.0936;-.5144,3.4691,-1.997;-1.4321,.9244,.1678;-.1111,1.2274,.9205;-.8196,2.0188,-1.5866;-2.2043,1.2753,.6194;1.7634,-.4613,2.546;1.328,-.6898,3.3701;1.7242,-.9288,-1.6313;1.9967,-1.3106,-2.4682;.7514,-.8541,-1.6671;2.0643,1.7495,-.8518;1.3701,2.1562,-1.4169;2.1786,.8474,-1.2041;1.4059,-2.4038,.8404;1.724,-2.0646,-.0104;.4432,-2.3762,.759;-1.6968,-.4665,-.2827;-1.2492,-1.3821,.6849;-3.0325,-.6415,-.5386;-.9273,-.6626,-1.4593; 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 820.5918672143 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 1.919e-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:.8131,1.461,1.2729;1.1898,.6766,1.8416;1.416,1.6125,.4219;1.6957,-1.2618,1.9501;-.2057,2.5669,-2.0936;-.5144,3.4691,-1.997;-1.4321,.9244,.1678;-.1111,1.2274,.9205;-.8196,2.0188,-1.5866;-2.2043,1.2753,.6194;1.7634,-.4613,2.546;1.328,-.6898,3.3701;1.7242,-.9288,-1.6313;1.9967,-1.3106,-2.4682;.7514,-.8541,-1.6671;2.0643,1.7495,-.8518;1.3701,2.1562,-1.4169;2.1786,.8474,-1.2041;1.4059,-2.4038,.8404;1.724,-2.0646,-.0104;.4432,-2.3762,.759;-1.6968,-.4665,-.2827;-1.2492,-1.3821,.6849;-3.0325,-.6415,-.5386;-.9273,-.6626,-1.4593; -857.98242291 820.59186721 -1678.57429012 -2824.50089474 1145.92660462 -1710.77888793 852.79646502 2.00608112 50.999983844299 50.999983844299 101.999967688597 -54.239739159896 -4.638486170819 -58.878225330715 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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-530.9303 -530.8119 -530.7451 -530.5337 -191.9369 -35.4338 -34.2265 -33.9940 -32.2931 -31.2473 -31.0997 -30.9546 -30.6115 -30.3781 -30.2804 -17.8791 -17.6046 -17.4775 -17.0928 -16.8938 -16.8589 -16.6049 -16.3444 -15.7046 -15.1379 -14.9403 -14.0180 -13.5763 -13.2978 -13.0664 -12.8748 -12.7094 -12.5805 -12.4205 -12.1341 -11.9421 -11.8254 -11.2485 -11.1317 -10.9963 -10.8735 -10.7715 -10.5418 -10.4056 -10.2990 2.2350 3.0878 3.3929 3.9003 4.9062 5.2609 5.9652 6.5065 6.8119 6.9520 7.7927 8.2445 8.4587 8.8320 9.1399 9.5013 10.0593 11.0936 12.0826 13.1629 14.2969 15.2855 20.3095 21.2382 21.9883 22.5770 22.8532 23.3567 23.5721 24.0135 24.2183 24.7349 25.1949 25.3903 25.9630 26.3212 26.5427 26.9670 27.2877 27.5190 27.8186 28.1057 28.6825 29.4926 29.8507 30.3252 30.5568 30.6123 31.2755 31.7091 31.8596 32.1202 32.3231 32.6336 32.9696 33.4620 33.5739 34.2258 34.3220 34.8420 35.1593 35.7854 36.0036 36.3791 36.5437 37.0331 37.2786 37.5927 38.2098 38.8422 39.2396 40.6451 41.5487 42.0343 45.3828 45.9150 46.0925 46.4631 46.7550 47.2671 47.4130 47.5993 47.6486 47.6707 47.7821 47.8666 47.9123 48.0015 48.2368 48.3736 48.5260 48.7636 48.9448 49.2066 49.5321 49.7838 50.3139 50.6727 50.9755 51.2500 51.3923 52.5683 52.6447 53.0935 53.4512 53.6549 54.6768 56.5581 61.3803 65.1245 65.9082 66.4694 66.8123 68.2304 68.8096 69.1823 69.4814 70.5021 72.0904 72.4914 73.2142 73.6194 74.0704 75.3437 75.6226 78.2547 79.1242 83.2816 87.8889 89.1805 89.4590 270.6901 688.4194 689.0152 691.1918 692.6936 694.6690 695.3455 698.0485 890.2667 891.4755 899.3231 -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 -0.906511 0.497799 0.491463 0.473520 -0.847546 0.429360 -0.782151 0.501996 0.460218 0.449358 -0.874052 0.437536 -0.875400 0.440651 0.474332 -0.888813 0.461905 0.458721 -0.873580 0.447531 0.456511 0.742099 -0.400908 -0.359311 -0.414730 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 8.9065 0.5022 0.5085 0.5265 8.8475 0.5706 8.7822 0.4980 0.5398 0.5506 8.8741 0.5625 8.8754 0.5593 0.5257 8.8888 0.5381 0.5413 8.8736 0.5525 0.5435 4.2579 9.4009 9.3593 9.4147 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 -0.9065 0.4978 0.4915 0.4735 -0.8475 0.4294 -0.7822 0.5020 0.4602 0.4494 -0.8741 0.4375 -0.8754 0.4407 0.4743 -0.8888 0.4619 0.4587 -0.8736 0.4475 0.4565 0.7421 -0.4009 -0.3593 -0.4147 1.6662 0.7790 0.7820 0.8025 1.6860 0.7972 1.8571 0.7755 0.7948 0.7788 1.6820 0.7908 1.6889 0.7890 0.7922 1.6899 0.8097 0.8071 1.6874 0.8134 0.8012 3.5918 1.0114 1.0565 0.9920 1.6662 0.7790 0.7820 0.8025 1.6860 0.7972 1.8571 0.7755 0.7948 0.7788 1.6820 0.7908 1.6889 0.7890 0.7922 1.6899 0.8097 0.8071 1.6874 0.8134 0.8012 3.5918 1.0114 1.0565 0.9920 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 0.5230 0.5085 0.5599 0.2516 0.2737 0.6052 0.1956 0.7967 0.7221 0.1420 0.2054 0.7685 0.7796 0.7883 0.7875 0.6613 0.1108 0.1200 0.6666 0.6955 0.7202 0.7251 0.8996 1.0217 0.8238 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 10 11 12 13 12 14 12 17 14 24 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010396595 -857.901449827309 16.43108 -15.96103 0.47005 7.55833 -6.50128 1.05704 2.21935 -2.10379 0.11556 1.16260 2.95510 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:.813,1.461,1.2731;1.1902,.6772,1.8421;1.4159,1.6126,.422;1.6963,-1.2615,1.9496;-.2056,2.5668,-2.0938;-.5144,3.4691,-1.9972;-1.4321,.9246,.1681;-.111,1.2266,.9206;-.8199,2.0187,-1.5873;-2.2043,1.2754,.6198;1.7631,-.4614,2.5461;1.3271,-.6905,3.3697;1.7242,-.9282,-1.6315;1.9967,-1.3107,-2.4682;.7512,-.8551,-1.6667;2.0641,1.7497,-.8517;1.3701,2.1557,-1.4174;2.1792,.8475,-1.2035;1.406,-2.4037,.8402;1.724,-2.0645,-.0106;.4433,-2.3761,.759;-1.6968,-.4663,-.2826;-1.2492,-1.3819,.6849;-3.0325,-.6414,-.5385;-.9273,-.6621,-1.4592; 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 820.5973708866 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 1.918e-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 0.021 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 4 179.80200959999996 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:.813,1.461,1.2731;1.1902,.6772,1.8421;1.4159,1.6126,.422;1.6963,-1.2615,1.9496;-.2056,2.5668,-2.0938;-.5144,3.4691,-1.9972;-1.4321,.9246,.1681;-.111,1.2266,.9206;-.8199,2.0187,-1.5873;-2.2043,1.2754,.6198;1.7631,-.4614,2.5461;1.3271,-.6905,3.3697;1.7242,-.9282,-1.6315;1.9967,-1.3107,-2.4682;.7512,-.8551,-1.6667;2.0641,1.7497,-.8517;1.3701,2.1557,-1.4174;2.1792,.8475,-1.2035;1.406,-2.4037,.8402;1.724,-2.0645,-.0106;.4433,-2.3761,.759;-1.6968,-.4663,-.2826;-1.2492,-1.3819,.6849;-3.0325,-.6414,-.5385;-.9273,-.6621,-1.4592; -857.98242564 820.59737089 -1678.57979653 -2824.51284934 1145.93305281 -1710.77905259 852.79662695 2.00608093 50.999984091577 50.999984091577 101.999968183154 -54.239746803275 -4.638485570972 -58.878232374248 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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45.9140 46.0913 46.4666 46.7555 47.2668 47.4125 47.6005 47.6491 47.6693 47.7807 47.8677 47.9127 48.0021 48.2389 48.3754 48.5255 48.7610 48.9438 49.2048 49.5308 49.7827 50.3161 50.6761 50.9770 51.2505 51.3935 52.5671 52.6443 53.0929 53.4501 53.6563 54.6768 56.5598 61.3818 65.1252 65.9074 66.4697 66.8090 68.2330 68.8025 69.1827 69.4838 70.5058 72.0919 72.4940 73.2122 73.6187 74.0727 75.3406 75.6250 78.2588 79.1230 83.2830 87.8905 89.1794 89.4589 270.6892 688.4202 689.0139 691.1916 692.6944 694.6715 695.3400 698.0501 890.2658 891.4761 899.3244 -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 -0.906519 0.497796 0.491455 0.473528 -0.847491 0.429358 -0.782069 0.502030 0.460215 0.449332 -0.874104 0.437576 -0.875423 0.440648 0.474348 -0.888841 0.461917 0.458719 -0.873576 0.447521 0.456510 0.742061 -0.400918 -0.359308 -0.414766 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 8.9065 0.5022 0.5085 0.5265 8.8475 0.5706 8.7821 0.4980 0.5398 0.5507 8.8741 0.5624 8.8754 0.5594 0.5257 8.8888 0.5381 0.5413 8.8736 0.5525 0.5435 4.2579 9.4009 9.3593 9.4148 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 -0.9065 0.4978 0.4915 0.4735 -0.8475 0.4294 -0.7821 0.5020 0.4602 0.4493 -0.8741 0.4376 -0.8754 0.4406 0.4743 -0.8888 0.4619 0.4587 -0.8736 0.4475 0.4565 0.7421 -0.4009 -0.3593 -0.4148 1.6662 0.7790 0.7820 0.8025 1.6861 0.7972 1.8572 0.7755 0.7948 0.7788 1.6819 0.7908 1.6889 0.7890 0.7922 1.6898 0.8097 0.8071 1.6874 0.8134 0.8012 3.5919 1.0114 1.0565 0.9919 1.6662 0.7790 0.7820 0.8025 1.6861 0.7972 1.8572 0.7755 0.7948 0.7788 1.6819 0.7908 1.6889 0.7890 0.7922 1.6898 0.8097 0.8071 1.6874 0.8134 0.8012 3.5919 1.0114 1.0565 0.9919 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 0.5231 0.5085 0.5598 0.2516 0.2737 0.6052 0.1956 0.7967 0.7222 0.1420 0.2054 0.7685 0.7797 0.7883 0.7875 0.6613 0.1108 0.1201 0.6666 0.6956 0.7202 0.7251 0.8996 1.0217 0.8238 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 6 7 6 9 6 21 10 11 12 13 12 14 12 17 14 24 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010396564 -857.901454320583 16.43157 -15.96085 0.47072 7.55394 -6.50022 1.05372 2.21810 -2.10301 0.11508 1.15980 2.94798 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:.813,1.461,1.2731;1.1902,.6772,1.8421;1.4159,1.6126,.422;1.6963,-1.2615,1.9496;-.2056,2.5668,-2.0938;-.5144,3.4691,-1.9972;-1.4321,.9246,.1681;-.111,1.2266,.9206;-.8199,2.0187,-1.5873;-2.2043,1.2754,.6198;1.7631,-.4614,2.5461;1.3271,-.6905,3.3697;1.7242,-.9282,-1.6315;1.9967,-1.3107,-2.4682;.7512,-.8551,-1.6667;2.0641,1.7497,-.8517;1.3701,2.1557,-1.4174;2.1792,.8475,-1.2035;1.406,-2.4037,.8402;1.724,-2.0645,-.0106;.4433,-2.3761,.759;-1.6968,-.4663,-.2826;-1.2492,-1.3819,.6849;-3.0325,-.6414,-.5385;-.9273,-.6621,-1.4592; 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 820.5973708866 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 1.918e-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 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