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:1.3102,1.6734,-.8465;1.4915,1.8214,.1662;1.989,.9827,-1.2354;.7702,2.266,1.986;-.7854,2.5692,2.4627;-1.1722,3.4055,2.1929;-.8945,.4445,-.9683;.3846,1.2423,-.922;-1.3412,1.8733,2.0761;-1.6279,.8018,-1.4787;1.6442,1.9757,1.6133;1.8139,1.1105,2.0152;.295,-3.3519,-.0949;.3245,-2.6285,.5421;-.6485,-3.4965,-.2146;2.7792,-.1018,-1.7749;3.2592,.0926,-2.583;2.1327,-.8434,-1.9798;.9008,-1.8047,-2.2654;.1239,-1.2405,-2.1682;.7886,-2.4742,-1.5545;-1.3654,-.2553,.2462;-2.1072,-1.3753,-.0938;-.2228,-.618,.9726;-2.1649,.6059,1.0305; 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 808.6616290473 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 1.990e-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 0.160 sec Total time needed 0.247 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:1.3102,1.6734,-.8465;1.4915,1.8214,.1662;1.989,.9827,-1.2354;.7702,2.266,1.986;-.7854,2.5692,2.4627;-1.1722,3.4055,2.1929;-.8945,.4445,-.9683;.3846,1.2423,-.922;-1.3412,1.8733,2.0761;-1.6279,.8018,-1.4787;1.6442,1.9757,1.6133;1.8139,1.1105,2.0152;.295,-3.3519,-.0949;.3245,-2.6285,.5421;-.6485,-3.4965,-.2146;2.7792,-.1018,-1.7749;3.2592,.0926,-2.583;2.1327,-.8434,-1.9798;.9008,-1.8047,-2.2654;.1239,-1.2405,-2.1682;.7886,-2.4742,-1.5545;-1.3654,-.2553,.2462;-2.1072,-1.3753,-.0938;-.2228,-.618,.9726;-2.1649,.6059,1.0305; -857.97826076 808.66162905 -1666.63988981 -2800.83270819 1134.19281838 -1710.76051190 852.78225113 2.00609301 50.999926995654 50.999926995654 101.999853991308 -54.237478523125 -4.636578050393 -58.874056573519 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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-530.8849 -530.7863 -530.5370 -530.3957 -191.9695 -35.4459 -34.2303 -34.0323 -32.3437 -31.1494 -30.9780 -30.6361 -30.6066 -30.3992 -30.1082 -17.8152 -17.6886 -17.4180 -16.9453 -16.8782 -16.7655 -16.2264 -16.1191 -15.8759 -15.0680 -14.9978 -14.1710 -13.5102 -13.3029 -13.0310 -12.7449 -12.7062 -12.3625 -12.3374 -12.1584 -11.8379 -11.7680 -11.3285 -11.2664 -11.0149 -10.7851 -10.5778 -10.4528 -10.2610 -10.1686 2.4799 3.1302 3.5743 3.8713 4.0087 5.2424 5.8990 6.0844 6.4435 7.6221 7.8914 8.3677 8.4380 9.0481 9.4179 9.6276 10.1666 10.7473 12.1470 13.3874 14.0035 15.2751 20.2066 21.1474 21.7592 22.8497 23.1361 23.2642 23.4626 24.2001 24.4372 24.6089 24.8689 25.5768 25.6933 25.9901 26.3762 26.8641 27.2529 27.3611 27.6644 28.4789 29.0147 29.0489 30.0698 30.3157 30.5515 31.0382 31.3968 31.7490 31.9536 32.2111 32.5624 32.6708 33.0487 33.2350 33.3899 33.5632 34.0633 34.2764 34.9381 35.2239 35.3396 35.9606 36.5275 37.1783 37.4256 37.6075 38.6678 38.7976 39.7867 40.5205 41.2132 41.8126 45.2965 45.9920 46.2986 46.6226 46.7791 46.9406 47.4466 47.5038 47.6524 47.8012 47.8247 47.8629 48.0638 48.3953 48.5050 48.5669 48.6932 48.8326 48.8992 49.0237 49.1615 49.3451 49.6472 49.9270 50.5649 51.2011 51.5138 52.2047 52.7791 53.1764 53.4872 54.0007 55.5057 56.9456 61.6275 65.2421 66.4954 66.8946 67.5601 67.6165 67.9676 68.3661 68.9797 70.6324 72.4962 72.6506 73.3657 74.1625 74.2008 75.1253 75.9860 78.8692 79.2870 83.6053 88.2769 89.0460 89.2443 270.5849 687.6593 689.2332 691.3124 692.9869 695.1136 695.3750 698.0541 890.6596 891.6009 899.6434 -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 -0.904741 0.500206 0.493638 0.476558 -0.860522 0.431962 -0.772779 0.505910 0.476544 0.448464 -0.867499 0.443199 -0.835483 0.453127 0.439367 -0.878399 0.437150 0.475763 -0.883139 0.442030 0.460970 0.715809 -0.382475 -0.413267 -0.402391 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 8.9047 0.4998 0.5064 0.5234 8.8605 0.5680 8.7728 0.4941 0.5235 0.5515 8.8675 0.5568 8.8355 0.5469 0.5606 8.8784 0.5629 0.5242 8.8831 0.5580 0.5390 4.2842 9.3825 9.4133 9.4024 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 -0.9047 0.5002 0.4936 0.4766 -0.8605 0.4320 -0.7728 0.5059 0.4765 0.4485 -0.8675 0.4432 -0.8355 0.4531 0.4394 -0.8784 0.4371 0.4758 -0.8831 0.4420 0.4610 0.7158 -0.3825 -0.4133 -0.4024 1.6733 0.7749 0.7816 0.7973 1.6836 0.7950 1.8621 0.7680 0.7883 0.7779 1.7002 0.7885 1.7150 0.7968 0.7953 1.6753 0.7912 0.7996 1.6751 0.8054 0.8124 3.6432 1.0254 0.9884 1.0151 1.6733 0.7749 0.7816 0.7973 1.6836 0.7950 1.8621 0.7680 0.7883 0.7779 1.7002 0.7885 1.7150 0.7968 0.7953 1.6753 0.7912 0.7996 1.6751 0.8054 0.8124 3.6432 1.0254 0.9884 1.0151 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 0.5249 0.5241 0.5521 0.2477 0.2546 0.1693 0.6270 0.7947 0.6834 0.2093 0.7692 0.7969 0.7817 0.7436 0.7811 0.1489 0.7881 0.5951 0.2024 0.7533 0.6655 0.9750 0.8856 0.8791 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009953943 -857.901279194576 13.44159 -13.09137 0.35022 4.41771 -3.11197 1.30574 -5.23388 4.38726 -0.84662 1.59511 4.05445 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:1.3093,1.6739,-.8443;1.4989,1.8099,.169;1.9844,.9868,-1.2464;.7703,2.2672,1.9841;-.7864,2.5669,2.4641;-1.1736,3.3994,2.1881;-.9013,.4474,-.9712;.382,1.2467,-.9176;-1.343,1.8694,2.0822;-1.6344,.8048,-1.4789;1.6455,1.9773,1.6152;1.8108,1.1166,2.013;.2968,-3.3568,-.0986;.3287,-2.6365,.5409;-.6466,-3.5033,-.2121;2.7824,-.1035,-1.7699;3.2649,.0874,-2.577;2.1347,-.844,-1.9776;.9034,-1.8051,-2.2658;.1254,-1.2422,-2.1802;.782,-2.4745,-1.5571;-1.3676,-.2503,.2478;-2.1058,-1.3745,-.0867;-.2181,-.6006,.9711;-2.1653,.6123,1.0316; 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 808.4606946745 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 1.997e-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 0.006 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:1.3093,1.6739,-.8443;1.4989,1.8099,.169;1.9844,.9868,-1.2464;.7703,2.2672,1.9841;-.7864,2.5669,2.4641;-1.1736,3.3994,2.1881;-.9013,.4474,-.9712;.382,1.2467,-.9176;-1.343,1.8694,2.0822;-1.6344,.8048,-1.4789;1.6455,1.9773,1.6152;1.8108,1.1166,2.013;.2968,-3.3568,-.0986;.3287,-2.6365,.5409;-.6466,-3.5033,-.2121;2.7824,-.1035,-1.7699;3.2649,.0874,-2.577;2.1347,-.844,-1.9776;.9034,-1.8051,-2.2658;.1254,-1.2422,-2.1802;.782,-2.4745,-1.5571;-1.3676,-.2503,.2478;-2.1058,-1.3745,-.0867;-.2181,-.6006,.9711;-2.1653,.6123,1.0316; -857.97814831 808.46069467 -1666.43884299 -2800.43089965 1133.99205666 -1710.77629791 852.79814960 2.00607412 50.999927802391 50.999927802391 101.999855604783 -54.239550284281 -4.636539073571 -58.876089357852 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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45.9993 46.2354 46.5947 46.7485 46.9409 47.4422 47.4938 47.6448 47.7812 47.8266 47.8621 48.0570 48.3829 48.4918 48.5599 48.7222 48.8182 48.9070 49.0068 49.1118 49.3407 49.6483 49.9132 50.5526 51.1654 51.5127 52.1766 52.7775 53.1950 53.4791 53.9878 55.5049 56.9381 61.5736 65.2270 66.4697 66.9475 67.6086 67.6982 68.1234 68.4245 69.0058 70.6294 72.5147 72.6265 73.3395 74.2079 74.2684 75.1499 75.9787 78.8275 79.1538 83.5580 88.2903 89.0154 89.2375 270.5595 687.6272 689.2310 691.3220 692.9797 695.1216 695.3818 698.0386 890.6588 891.5856 899.6428 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 -0.904385 0.500208 0.492888 0.476373 -0.860512 0.431756 -0.773286 0.506213 0.476637 0.447892 -0.867399 0.443466 -0.834485 0.452844 0.439514 -0.877675 0.436774 0.475758 -0.883059 0.441812 0.461305 0.716612 -0.382413 -0.414507 -0.402332 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 8.9044 0.4998 0.5071 0.5236 8.8605 0.5682 8.7733 0.4938 0.5234 0.5521 8.8674 0.5565 8.8345 0.5472 0.5605 8.8777 0.5632 0.5242 8.8831 0.5582 0.5387 4.2834 9.3824 9.4145 9.4023 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 -0.9044 0.5002 0.4929 0.4764 -0.8605 0.4318 -0.7733 0.5062 0.4766 0.4479 -0.8674 0.4435 -0.8345 0.4528 0.4395 -0.8777 0.4368 0.4758 -0.8831 0.4418 0.4613 0.7166 -0.3824 -0.4145 -0.4023 1.6734 0.7747 0.7828 0.7977 1.6839 0.7951 1.8613 0.7680 0.7883 0.7783 1.7006 0.7881 1.7159 0.7964 0.7950 1.6769 0.7914 0.7994 1.6748 0.8053 0.8121 3.6423 1.0259 0.9861 1.0154 1.6734 0.7747 0.7828 0.7977 1.6839 0.7951 1.8613 0.7680 0.7883 0.7783 1.7006 0.7881 1.7159 0.7964 0.7950 1.6769 0.7914 0.7994 1.6748 0.8053 0.8121 3.6423 1.0259 0.9861 1.0154 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 0.5243 0.5245 0.5523 0.2481 0.2553 0.1693 0.6275 0.7949 0.6832 0.2091 0.7696 0.7969 0.7814 0.7453 0.7812 0.1489 0.7885 0.5956 0.2017 0.7542 0.6653 0.9755 0.8850 0.8789 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009945459 -857.901391185800 13.42985 -13.08868 0.34117 4.34625 -3.07258 1.27367 -5.26194 4.39925 -0.86269 1.57571 4.00514 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:1.3097,1.6723,-.8455;1.4919,1.8236,.1674;1.9875,.9795,-1.231;.7715,2.2664,1.9853;-.7871,2.5653,2.466;-1.1745,3.3942,2.1813;-.9075,.45,-.9742;.3819,1.2477,-.9196;-1.3425,1.8651,2.0873;-1.6411,.8105,-1.4777;1.646,1.9777,1.6146;1.8097,1.1172,2.0061;.2975,-3.3589,-.1019;.3324,-2.6407,.5394;-.646,-3.5084,-.2083;2.7859,-.1075,-1.7675;3.266,.0846,-2.5756;2.1367,-.8467,-1.9764;.9045,-1.8058,-2.2683;.1264,-1.2426,-2.1898;.7797,-2.4726,-1.5582;-1.3683,-.2468,.2488;-2.1052,-1.373,-.0813;-.2139,-.592,.9681;-2.1639,.6157,1.0345; 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 808.2882117094 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.007e-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 0.006 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:1.3097,1.6723,-.8455;1.4919,1.8236,.1674;1.9875,.9795,-1.231;.7715,2.2664,1.9853;-.7871,2.5653,2.466;-1.1745,3.3942,2.1813;-.9075,.45,-.9742;.3819,1.2477,-.9196;-1.3425,1.8651,2.0873;-1.6411,.8105,-1.4777;1.646,1.9777,1.6146;1.8097,1.1172,2.0061;.2975,-3.3589,-.1019;.3324,-2.6407,.5394;-.646,-3.5084,-.2083;2.7859,-.1075,-1.7675;3.266,.0846,-2.5756;2.1367,-.8467,-1.9764;.9045,-1.8058,-2.2683;.1264,-1.2426,-2.1898;.7797,-2.4726,-1.5582;-1.3683,-.2468,.2488;-2.1052,-1.373,-.0813;-.2139,-.592,.9681;-2.1639,.6157,1.0345; -857.97802981 808.28821171 -1666.26624152 -2800.08238255 1133.81614103 -1710.78001280 852.80198299 2.00606946 50.999928394288 50.999928394288 101.999856788576 -54.240179828388 -4.636434544859 -58.876614373246 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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45.9960 46.2084 46.5796 46.7298 46.9308 47.4381 47.4788 47.6377 47.7889 47.8029 47.8768 48.0497 48.3777 48.4847 48.5573 48.7247 48.8063 48.9075 49.0000 49.0978 49.3281 49.6516 49.9027 50.5377 51.1576 51.5181 52.1801 52.7550 53.1967 53.4793 53.9841 55.4905 56.9384 61.5345 65.2235 66.4443 66.9544 67.6321 67.7151 68.1696 68.4446 69.0030 70.6224 72.5198 72.6191 73.3644 74.2453 74.3050 75.1744 75.9505 78.7358 79.1189 83.5203 88.2806 88.9961 89.2391 270.5362 687.6024 689.2352 691.3169 692.9775 695.0962 695.3831 698.0061 890.6511 891.5758 899.6263 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 -0.904310 0.500266 0.493455 0.476266 -0.860445 0.431478 -0.773710 0.506260 0.476692 0.447574 -0.867686 0.443867 -0.834015 0.452612 0.439693 -0.877966 0.436758 0.475668 -0.882883 0.441718 0.461533 0.717045 -0.382134 -0.415433 -0.402304 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 8.9043 0.4997 0.5065 0.5237 8.8604 0.5685 8.7737 0.4937 0.5233 0.5524 8.8677 0.5561 8.8340 0.5474 0.5603 8.8780 0.5632 0.5243 8.8829 0.5583 0.5385 4.2830 9.3821 9.4154 9.4023 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 -0.9043 0.5003 0.4935 0.4763 -0.8604 0.4315 -0.7737 0.5063 0.4767 0.4476 -0.8677 0.4439 -0.8340 0.4526 0.4397 -0.8780 0.4368 0.4757 -0.8829 0.4417 0.4615 0.7170 -0.3821 -0.4154 -0.4023 1.6741 0.7749 0.7823 0.7980 1.6842 0.7952 1.8606 0.7684 0.7883 0.7786 1.7008 0.7879 1.7163 0.7962 0.7947 1.6763 0.7915 0.7994 1.6749 0.8051 0.8119 3.6418 1.0264 0.9846 1.0157 1.6741 0.7749 0.7823 0.7980 1.6842 0.7952 1.8606 0.7684 0.7883 0.7786 1.7008 0.7879 1.7163 0.7962 0.7947 1.6763 0.7915 0.7994 1.6749 0.8051 0.8119 3.6418 1.0264 0.9846 1.0157 -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 0.5242 0.5248 0.5526 0.2484 0.2543 0.1693 0.6277 0.7952 0.6830 0.2090 0.7698 0.7970 0.7809 0.7462 0.7812 0.1487 0.7885 0.5959 0.2015 0.7549 0.6652 0.9762 0.8842 0.8786 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009940559 -857.901411922176 13.41566 -13.08189 0.33377 4.31287 -3.04619 1.26668 -5.26854 4.41082 -0.85772 1.56575 3.97982 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:1.3089,1.6723,-.8456;1.493,1.8191,.1676;1.9858,.9815,-1.2351;.7711,2.2675,1.9852;-.7877,2.5652,2.4672;-1.1759,3.3925,2.1776;-.9099,.4515,-.9748;.3813,1.2487,-.921;-1.341,1.8628,2.0891;-1.6443,.815,-1.4755;1.6456,1.9797,1.6139;1.8108,1.1183,2.006;.2982,-3.3575,-.1022;.3334,-2.6389,.5386;-.6453,-3.509,-.2069;2.7863,-.1089,-1.7639;3.2685,.081,-2.5715;2.1372,-.8479,-1.9732;.9045,-1.8056,-2.2697;.1262,-1.2423,-2.1935;.7788,-2.4721,-1.5595;-1.3678,-.2466,.2487;-2.1056,-1.3722,-.0806;-.2124,-.5943,.9655;-2.1622,.6146,1.0373; 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 808.2796448854 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.009e-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 0.006 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:1.3089,1.6723,-.8456;1.493,1.8191,.1676;1.9858,.9815,-1.2351;.7711,2.2675,1.9852;-.7877,2.5652,2.4672;-1.1759,3.3925,2.1776;-.9099,.4515,-.9748;.3813,1.2487,-.921;-1.341,1.8628,2.0891;-1.6443,.815,-1.4755;1.6456,1.9797,1.6139;1.8108,1.1183,2.006;.2982,-3.3575,-.1022;.3334,-2.6389,.5386;-.6453,-3.509,-.2069;2.7863,-.1089,-1.7639;3.2685,.081,-2.5715;2.1372,-.8479,-1.9732;.9045,-1.8056,-2.2697;.1262,-1.2423,-2.1935;.7788,-2.4721,-1.5595;-1.3678,-.2466,.2487;-2.1056,-1.3722,-.0806;-.2124,-.5943,.9655;-2.1622,.6146,1.0373; -857.97805362 808.27964489 -1666.25769851 -2800.06590112 1133.80820262 -1710.77564669 852.79759306 2.00607467 50.999931427559 50.999931427559 101.999862855118 -54.239575981259 -4.636371932802 -58.875947914061 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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45.9956 46.2229 46.5769 46.7283 46.9313 47.4422 47.4818 47.6361 47.7844 47.8081 47.8756 48.0514 48.3817 48.4855 48.5567 48.7262 48.8067 48.8993 49.0011 49.1121 49.3298 49.6525 49.8985 50.5337 51.1522 51.5138 52.1752 52.7570 53.1935 53.4832 53.9906 55.4819 56.9424 61.5372 65.2323 66.4404 66.9346 67.6287 67.7040 68.1393 68.4383 68.9984 70.6223 72.5187 72.6242 73.3429 74.2414 74.3113 75.1569 75.9483 78.7539 79.0925 83.5190 88.2735 89.0044 89.2400 270.5338 687.6026 689.2375 691.3242 692.9715 695.1027 695.3812 698.0003 890.6473 891.5775 899.6173 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 -0.904136 0.500304 0.493227 0.476197 -0.860288 0.431362 -0.773700 0.506220 0.476664 0.447496 -0.867355 0.443764 -0.834190 0.452699 0.439678 -0.877749 0.436649 0.475543 -0.882825 0.441710 0.461587 0.716927 -0.381895 -0.415511 -0.402375 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 8.9041 0.4997 0.5068 0.5238 8.8603 0.5686 8.7737 0.4938 0.5233 0.5525 8.8674 0.5562 8.8342 0.5473 0.5603 8.8777 0.5634 0.5245 8.8828 0.5583 0.5384 4.2831 9.3819 9.4155 9.4024 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 -0.9041 0.5003 0.4932 0.4762 -0.8603 0.4314 -0.7737 0.5062 0.4767 0.4475 -0.8674 0.4438 -0.8342 0.4527 0.4397 -0.8777 0.4366 0.4755 -0.8828 0.4417 0.4616 0.7169 -0.3819 -0.4155 -0.4024 1.6740 0.7748 0.7827 0.7981 1.6845 0.7953 1.8606 0.7685 0.7884 0.7786 1.7011 0.7879 1.7161 0.7962 0.7947 1.6767 0.7915 0.7995 1.6749 0.8051 0.8118 3.6419 1.0266 0.9846 1.0156 1.6740 0.7748 0.7827 0.7981 1.6845 0.7953 1.8606 0.7685 0.7884 0.7786 1.7011 0.7879 1.7161 0.7962 0.7947 1.6767 0.7915 0.7995 1.6749 0.8051 0.8118 3.6419 1.0266 0.9846 1.0156 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 0.5237 0.5251 0.5528 0.2488 0.2546 0.1695 0.6277 0.7953 0.6829 0.2090 0.7698 0.7973 0.7810 0.7459 0.7812 0.1488 0.7887 0.5961 0.2014 0.7551 0.6651 0.9766 0.8838 0.8783 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009939829 -857.901430770611 13.41185 -13.07493 0.33692 4.31331 -3.04937 1.26394 -5.27327 4.41147 -0.86180 1.56645 3.98160 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:1.3072,1.6719,-.847;1.4913,1.8178,.1668;1.9833,.9813,-1.2356;.7709,2.2697,1.9851;-.7891,2.5643,2.4699;-1.1794,3.3864,2.1668;-.9171,.4569,-.9764;.3797,1.2514,-.9247;-1.3381,1.856,2.0955;-1.6544,.8279,-1.4683;1.6447,1.9837,1.611;1.8134,1.1211,2.003;.3014,-3.3558,-.1027;.3369,-2.6341,.5347;-.6419,-3.5113,-.2041;2.7878,-.115,-1.7535;3.2764,.0719,-2.5581;2.1373,-.8507,-1.9687;.9034,-1.8061,-2.2733;.1244,-1.2429,-2.2047;.7739,-2.472,-1.5631;-1.3665,-.2453,.248;-2.1049,-1.3709,-.078;-.206,-.5946,.9565;-2.157,.6128,1.0444; 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 808.3342405384 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.014e-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 0.006 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 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F F F 8.9036 0.4995 0.5070 0.5239 8.8601 0.5689 8.7736 0.4938 0.5233 0.5527 8.8671 0.5562 8.8343 0.5471 0.5604 8.8775 0.5636 0.5246 8.8826 0.5583 0.5384 4.2834 9.3813 9.4159 9.4027 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 -0.9036 0.5005 0.4930 0.4761 -0.8601 0.4311 -0.7736 0.5062 0.4767 0.4473 -0.8671 0.4438 -0.8343 0.4529 0.4396 -0.8775 0.4364 0.4754 -0.8826 0.4417 0.4616 0.7166 -0.3813 -0.4159 -0.4027 1.6744 0.7745 0.7834 0.7983 1.6851 0.7955 1.8604 0.7689 0.7884 0.7789 1.7015 0.7879 1.7160 0.7963 0.7947 1.6772 0.7917 0.7997 1.6749 0.8047 0.8118 3.6422 1.0273 0.9842 1.0153 1.6744 0.7745 0.7834 0.7983 1.6851 0.7955 1.8604 0.7689 0.7884 0.7789 1.7015 0.7879 1.7160 0.7963 0.7947 1.6772 0.7917 0.7997 1.6749 0.8047 0.8118 3.6422 1.0273 0.9842 1.0153 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 0.5229 0.5259 0.5535 0.2494 0.2544 0.1699 0.6275 0.7956 0.6825 0.2087 0.7700 0.7985 0.7810 0.7452 0.7814 0.1491 0.7889 0.5966 0.2011 0.7560 0.6646 0.9777 0.8826 0.8773 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009939516 -857.901437554348 13.38814 -13.05037 0.33777 4.30714 -3.04600 1.26113 -5.27909 4.41053 -0.86857 1.56811 3.98581 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:1.3066,1.6723,-.8477;1.4896,1.82,.1663;1.9822,.9798,-1.2326;.7704,2.2703,1.9842;-.7893,2.5635,2.4704;-1.1805,3.3835,2.1639;-.9201,.4604,-.9768;.3786,1.2531,-.9254;-1.337,1.8532,2.0977;-1.6588,.8342,-1.464;1.6442,1.9854,1.6091;1.8147,1.1236,2.0011;.3032,-3.3549,-.1041;.339,-2.6315,.5315;-.64,-3.5127,-.2022;2.7871,-.1184,-1.7485;3.2795,.0662,-2.5512;2.1363,-.8532,-1.9649;.9017,-1.8069,-2.2762;.1222,-1.2445,-2.2091;.773,-2.4716,-1.5646;-1.3653,-.2446,.2469;-2.1031,-1.3706,-.0786;-.2021,-.5934,.9514;-2.1545,.6114,1.0473; 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 808.4702064977 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.014e-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 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45.9861 46.2256 46.5681 46.7142 46.9277 47.4469 47.4754 47.6329 47.7794 47.8022 47.8826 48.0507 48.3867 48.4859 48.5572 48.7370 48.8080 48.8948 49.0160 49.1190 49.3311 49.6605 49.8826 50.5117 51.1411 51.5165 52.1678 52.7550 53.1840 53.4945 53.9991 55.4534 56.9507 61.5612 65.2595 66.4140 66.9122 67.6540 67.6895 68.0953 68.4551 69.0027 70.6336 72.5217 72.6392 73.3225 74.2573 74.3523 75.1336 75.9328 78.7747 79.0381 83.5135 88.2543 89.0155 89.2343 270.5334 687.5963 689.2488 691.3562 692.9619 695.1032 695.3876 697.9885 890.6350 891.5704 899.5947 -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 -0.903557 0.500519 0.493004 0.476142 -0.860018 0.431023 -0.773268 0.506276 0.476740 0.447230 -0.867118 0.443928 -0.834395 0.452918 0.439576 -0.877641 0.436440 0.475247 -0.882419 0.441703 0.461624 0.716321 -0.381186 -0.416109 -0.402980 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 8.9036 0.4995 0.5070 0.5239 8.8600 0.5690 8.7733 0.4937 0.5233 0.5528 8.8671 0.5561 8.8344 0.5471 0.5604 8.8776 0.5636 0.5248 8.8824 0.5583 0.5384 4.2837 9.3812 9.4161 9.4030 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 -0.9036 0.5005 0.4930 0.4761 -0.8600 0.4310 -0.7733 0.5063 0.4767 0.4472 -0.8671 0.4439 -0.8344 0.4529 0.4396 -0.8776 0.4364 0.4752 -0.8824 0.4417 0.4616 0.7163 -0.3812 -0.4161 -0.4030 1.6746 0.7744 0.7834 0.7983 1.6853 0.7955 1.8606 0.7689 0.7884 0.7789 1.7015 0.7878 1.7160 0.7963 0.7947 1.6769 0.7917 0.7999 1.6751 0.8045 0.8118 3.6426 1.0276 0.9839 1.0150 1.6746 0.7744 0.7834 0.7983 1.6853 0.7955 1.8606 0.7689 0.7884 0.7789 1.7015 0.7878 1.7160 0.7963 0.7947 1.6769 0.7917 0.7999 1.6751 0.8045 0.8118 3.6426 1.0276 0.9839 1.0150 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 0.5225 0.5263 0.5536 0.2496 0.2541 0.1701 0.6273 0.7956 0.6823 0.2086 0.7700 0.7996 0.7809 0.7450 0.7815 0.1493 0.7889 0.5968 0.2011 0.7564 0.6645 0.9779 0.8821 0.8767 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 10 11 12 13 12 14 12 20 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009942350 -857.901441966543 13.37088 -13.03389 0.33700 4.30297 -3.04379 1.25918 -5.26576 4.40447 -0.86129 1.56234 3.97117 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:1.306,1.6735,-.8488;1.4875,1.8238,.1657;1.9808,.9777,-1.2289;.7693,2.2709,1.9826;-.7888,2.5617,2.4703;-1.1811,3.381,2.1646;-.9219,.4651,-.9765;.3773,1.2554,-.9263;-1.3363,1.851,2.0985;-1.6622,.8401,-1.4597;1.6436,1.9875,1.6067;1.8167,1.1272,1.9996;.3073,-3.3537,-.1039;.3413,-2.6276,.5287;-.6355,-3.5135,-.2014;2.7844,-.123,-1.7419;3.2845,.0604,-2.5401;2.1324,-.8547,-1.9643;.8986,-1.8091,-2.2788;.1182,-1.2477,-2.2137;.7683,-2.4746,-1.5681;-1.363,-.2437,.245;-2.0998,-1.3702,-.0813;-.1979,-.5921,.9463;-2.1523,.6094,1.0495; 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 808.7140929440 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.011e-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:1.306,1.6735,-.8488;1.4875,1.8238,.1657;1.9808,.9777,-1.2289;.7693,2.2709,1.9826;-.7888,2.5617,2.4703;-1.1811,3.381,2.1646;-.9219,.4651,-.9765;.3773,1.2554,-.9263;-1.3363,1.851,2.0985;-1.6622,.8401,-1.4597;1.6436,1.9875,1.6067;1.8167,1.1272,1.9996;.3073,-3.3537,-.1039;.3413,-2.6276,.5287;-.6355,-3.5135,-.2014;2.7844,-.123,-1.7419;3.2845,.0604,-2.5401;2.1324,-.8547,-1.9643;.8986,-1.8091,-2.2788;.1182,-1.2477,-2.2137;.7683,-2.4746,-1.5681;-1.363,-.2437,.245;-2.0998,-1.3702,-.0813;-.1979,-.5921,.9463;-2.1523,.6094,1.0495; -857.97811849 808.71409294 -1666.69221144 -2800.93653868 1134.24432724 -1710.77804455 852.79992606 2.00607199 50.999942134239 50.999942134239 101.999884268478 -54.239763595646 -4.636398499718 -58.876162095364 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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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:1.306,1.6735,-.8488;1.4875,1.8238,.1657;1.9808,.9777,-1.2289;.7693,2.2709,1.9826;-.7888,2.5617,2.4703;-1.1811,3.381,2.1646;-.9219,.4651,-.9765;.3773,1.2554,-.9263;-1.3363,1.851,2.0985;-1.6622,.8401,-1.4597;1.6436,1.9875,1.6067;1.8167,1.1272,1.9996;.3073,-3.3537,-.1039;.3413,-2.6276,.5287;-.6355,-3.5135,-.2014;2.7844,-.123,-1.7419;3.2845,.0604,-2.5401;2.1324,-.8547,-1.9643;.8986,-1.8091,-2.2788;.1182,-1.2477,-2.2137;.7683,-2.4746,-1.5681;-1.363,-.2437,.245;-2.0998,-1.3702,-.0813;-.1979,-.5921,.9463;-2.1523,.6094,1.0495; 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 808.7140929440 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.011e-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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