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:.4441,2.0256,-.3044;.7635,1.8976,.6928;1.0666,1.5115,-.9634;1.8411,.9756,2.1147;2.9636,-.2553,2.0048;3.8516,.0199,1.7712;-1.6859,.5881,-.5815;-.4555,1.5715,-.389;2.6568,-.8381,1.2856;-2.541,1.027,-.5573;1.0967,1.627,2.0558;.3254,1.1629,2.4036;1.9038,-1.6208,-.1552;2.1492,-2.5293,-.3436;.9292,-1.6173,-.0593;1.7466,.6263,-1.9265;1.0114,.3386,-2.5173;2.0124,-.1773,-1.4511;-.5704,-.1454,-3.1047;-1.1281,.0925,-2.3452;-.6875,-1.0925,-3.2015;-1.6718,-.5656,.3601;-2.9203,-1.1239,.4525;-.7423,-1.5077,-.1737;-1.2036,-.1547,1.6117; 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 820.4142699489 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 2.000e-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:.4441,2.0256,-.3044;.7635,1.8976,.6928;1.0666,1.5115,-.9634;1.8411,.9756,2.1147;2.9636,-.2553,2.0048;3.8516,.0199,1.7712;-1.6859,.5881,-.5815;-.4555,1.5715,-.389;2.6568,-.8381,1.2856;-2.541,1.027,-.5573;1.0967,1.627,2.0558;.3254,1.1629,2.4036;1.9038,-1.6208,-.1552;2.1492,-2.5293,-.3436;.9292,-1.6173,-.0593;1.7466,.6263,-1.9265;1.0114,.3386,-2.5173;2.0124,-.1773,-1.4511;-.5704,-.1454,-3.1047;-1.1281,.0925,-2.3452;-.6875,-1.0925,-3.2015;-1.6718,-.5656,.3601;-2.9203,-1.1239,.4525;-.7423,-1.5077,-.1737;-1.2036,-.1547,1.6117; -857.98363617 820.41426995 -1678.39790612 -2823.91805584 1145.52014972 -1710.77210782 852.78847165 2.00609197 51.000051281171 51.000051281171 102.000102562343 -54.238768075825 -4.639124920584 -58.877892996409 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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-530.8797 -530.8342 -530.8045 -530.6627 -191.9877 -35.4725 -34.2759 -34.0076 -32.3727 -31.5304 -31.1269 -30.8736 -30.6223 -30.5895 -30.2657 -17.7904 -17.7745 -17.5453 -17.2178 -16.8941 -16.7604 -16.7159 -16.4456 -15.7860 -15.1521 -14.9831 -14.0160 -13.9300 -13.2716 -13.1382 -13.0362 -12.7226 -12.6945 -12.4481 -12.2485 -11.9371 -11.8620 -11.2976 -11.2779 -11.1213 -10.8630 -10.7337 -10.5971 -10.4475 -10.3655 2.0927 3.1094 3.4848 3.9652 4.4389 5.1966 6.1297 6.5470 6.9427 7.3203 7.7073 8.0292 8.1525 8.6867 9.0429 9.2827 9.9054 10.7558 11.8856 12.9360 14.1318 15.1864 19.7493 21.5070 22.3048 22.4280 22.9494 23.0656 23.6663 24.1921 24.5957 24.7426 25.1855 25.5191 26.0628 26.2445 26.5162 26.7342 26.9131 27.3428 27.8800 28.2120 28.4954 29.2749 29.8883 30.1931 30.5644 30.7589 31.0692 31.7977 32.0143 32.2209 32.4727 32.8073 33.2213 33.3594 33.6005 33.8504 34.2699 34.6851 35.1562 35.5617 35.7950 36.3372 36.6068 37.0432 37.4893 37.6915 38.1066 38.5764 39.3010 40.2418 40.7452 41.7155 45.2682 45.8076 45.9446 46.2686 46.7274 46.9225 47.0771 47.4852 47.5199 47.5975 47.7327 47.8423 47.8571 48.0237 48.1691 48.2219 48.4383 48.6953 48.9042 49.1335 49.3752 49.6758 50.2713 50.3878 51.0088 51.3379 51.6087 52.1330 52.8066 53.1792 53.3027 53.8314 54.8784 56.7007 61.1402 65.8338 66.1622 66.6447 67.5438 68.0031 68.3787 68.8887 69.2354 70.7173 71.7547 72.5767 72.9873 73.1952 74.1031 75.0843 75.8356 77.8580 78.5394 83.1549 87.7622 89.0286 89.4108 270.5622 688.1652 688.9031 691.7561 693.3027 694.4326 695.1971 697.7916 890.0775 891.4983 899.2181 -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 -0.893917 0.498282 0.488572 0.471568 -0.859739 0.428783 -0.782428 0.498668 0.457916 0.454550 -0.881412 0.458382 -0.881248 0.442470 0.485980 -0.887961 0.461873 0.447322 -0.854845 0.462236 0.428063 0.734406 -0.358796 -0.422369 -0.396360 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 8.8939 0.5017 0.5114 0.5284 8.8597 0.5712 8.7824 0.5013 0.5421 0.5454 8.8814 0.5416 8.8812 0.5575 0.5140 8.8880 0.5381 0.5527 8.8548 0.5378 0.5719 4.2656 9.3588 9.4224 9.3964 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 -0.8939 0.4983 0.4886 0.4716 -0.8597 0.4288 -0.7824 0.4987 0.4579 0.4546 -0.8814 0.4584 -0.8812 0.4425 0.4860 -0.8880 0.4619 0.4473 -0.8548 0.4622 0.4281 0.7344 -0.3588 -0.4224 -0.3964 1.6863 0.7753 0.7876 0.8040 1.6787 0.7971 1.8669 0.7789 0.8082 0.7744 1.6948 0.7911 1.6899 0.7871 0.7827 1.6849 0.8119 0.8152 1.6865 0.7999 0.7993 3.6055 1.0567 0.9838 1.0119 1.6863 0.7753 0.7876 0.8040 1.6787 0.7971 1.8669 0.7789 0.8082 0.7744 1.6948 0.7911 1.6899 0.7871 0.7827 1.6849 0.8119 0.8152 1.6865 0.7999 0.7993 3.6055 1.0567 0.9838 1.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5045 0.5272 0.5765 0.2684 0.2603 0.1691 0.6338 0.7968 0.6845 0.1948 0.7645 0.7681 0.1215 0.7435 0.7856 0.6472 0.1260 0.6583 0.7138 0.1528 0.6983 0.7975 1.0214 0.8120 0.9282 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 8 12 10 11 12 13 12 14 14 23 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010457682 -857.901476283681 17.13934 -15.67673 1.46261 5.80763 -6.39509 -0.58746 -5.59509 4.96865 -0.62644 1.69611 4.31116 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:.4441,2.0257,-.3044;.7635,1.8976,.6928;1.0666,1.5115,-.9634;1.8411,.9756,2.1147;2.9636,-.2552,2.0048;3.8516,.0199,1.7712;-1.6859,.5881,-.5815;-.4555,1.5715,-.389;2.6568,-.8381,1.2856;-2.541,1.027,-.5573;1.0967,1.627,2.0558;.3254,1.1629,2.4036;1.9038,-1.6208,-.1551;2.1492,-2.5293,-.3436;.9292,-1.6173,-.0593;1.7466,.6263,-1.9265;1.0114,.3386,-2.5173;2.0124,-.1773,-1.4511;-.5704,-.1454,-3.1047;-1.1281,.0925,-2.3452;-.6875,-1.0925,-3.2015;-1.6718,-.5656,.3601;-2.9204,-1.1239,.4525;-.7423,-1.5077,-.1737;-1.2036,-.1547,1.6116; 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 820.4139216261 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 2.000e-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:.4441,2.0257,-.3044;.7635,1.8976,.6928;1.0666,1.5115,-.9634;1.8411,.9756,2.1147;2.9636,-.2552,2.0048;3.8516,.0199,1.7712;-1.6859,.5881,-.5815;-.4555,1.5715,-.389;2.6568,-.8381,1.2856;-2.541,1.027,-.5573;1.0967,1.627,2.0558;.3254,1.1629,2.4036;1.9038,-1.6208,-.1551;2.1492,-2.5293,-.3436;.9292,-1.6173,-.0593;1.7466,.6263,-1.9265;1.0114,.3386,-2.5173;2.0124,-.1773,-1.4511;-.5704,-.1454,-3.1047;-1.1281,.0925,-2.3452;-.6875,-1.0925,-3.2015;-1.6718,-.5656,.3601;-2.9204,-1.1239,.4525;-.7423,-1.5077,-.1737;-1.2036,-.1547,1.6116; -857.98363060 820.41392163 -1678.39755223 -2823.91730069 1145.51974846 -1710.77194967 852.78831907 2.00609215 51.000051280111 51.000051280111 102.000102560222 -54.238768596578 -4.639124669052 -58.877893265630 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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-530.8797 -530.8349 -530.8048 -530.6612 -191.9878 -35.4726 -34.2760 -34.0076 -32.3726 -31.5305 -31.1268 -30.8734 -30.6222 -30.5894 -30.2656 -17.7903 -17.7745 -17.5452 -17.2178 -16.8941 -16.7603 -16.7157 -16.4453 -15.7860 -15.1521 -14.9832 -14.0160 -13.9300 -13.2717 -13.1380 -13.0362 -12.7226 -12.6946 -12.4479 -12.2485 -11.9370 -11.8620 -11.2977 -11.2779 -11.1213 -10.8630 -10.7338 -10.5970 -10.4475 -10.3652 2.0927 3.1094 3.4848 3.9651 4.4389 5.1965 6.1296 6.5470 6.9428 7.3203 7.7072 8.0291 8.1525 8.6868 9.0429 9.2827 9.9055 10.7558 11.8855 12.9359 14.1317 15.1863 19.7493 21.5070 22.3049 22.4281 22.9494 23.0655 23.6663 24.1920 24.5958 24.7426 25.1855 25.5193 26.0629 26.2444 26.5162 26.7342 26.9131 27.3428 27.8800 28.2120 28.4953 29.2748 29.8883 30.1931 30.5644 30.7590 31.0692 31.7976 32.0144 32.2211 32.4726 32.8074 33.2212 33.3595 33.6004 33.8504 34.2698 34.6851 35.1561 35.5618 35.7949 36.3371 36.6067 37.0432 37.4893 37.6915 38.1066 38.5766 39.3010 40.2418 40.7452 41.7154 45.2682 45.8076 45.9446 46.2687 46.7274 46.9226 47.0770 47.4853 47.5199 47.5975 47.7326 47.8423 47.8572 48.0238 48.1691 48.2221 48.4385 48.6954 48.9043 49.1335 49.3752 49.6758 50.2713 50.3878 51.0088 51.3379 51.6087 52.1330 52.8065 53.1793 53.3027 53.8314 54.8784 56.7008 61.1401 65.8337 66.1621 66.6447 67.5439 68.0032 68.3786 68.8886 69.2354 70.7172 71.7547 72.5767 72.9871 73.1951 74.1032 75.0844 75.8352 77.8583 78.5394 83.1548 87.7621 89.0286 89.4108 270.5621 688.1653 688.9035 691.7564 693.3029 694.4323 695.1973 697.7919 890.0774 891.4984 899.2182 -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 -0.893915 0.498281 0.488570 0.471568 -0.859740 0.428783 -0.782430 0.498668 0.457916 0.454551 -0.881407 0.458381 -0.881250 0.442471 0.485982 -0.887964 0.461873 0.447322 -0.854833 0.462232 0.428059 0.734406 -0.358795 -0.422370 -0.396359 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 8.8939 0.5017 0.5114 0.5284 8.8597 0.5712 8.7824 0.5013 0.5421 0.5454 8.8814 0.5416 8.8812 0.5575 0.5140 8.8880 0.5381 0.5527 8.8548 0.5378 0.5719 4.2656 9.3588 9.4224 9.3964 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 -0.8939 0.4983 0.4886 0.4716 -0.8597 0.4288 -0.7824 0.4987 0.4579 0.4546 -0.8814 0.4584 -0.8812 0.4425 0.4860 -0.8880 0.4619 0.4473 -0.8548 0.4622 0.4281 0.7344 -0.3588 -0.4224 -0.3964 1.6863 0.7753 0.7876 0.8040 1.6787 0.7971 1.8669 0.7789 0.8082 0.7744 1.6948 0.7911 1.6899 0.7871 0.7827 1.6849 0.8119 0.8152 1.6865 0.7999 0.7993 3.6055 1.0568 0.9838 1.0119 1.6863 0.7753 0.7876 0.8040 1.6787 0.7971 1.8669 0.7789 0.8082 0.7744 1.6948 0.7911 1.6899 0.7871 0.7827 1.6849 0.8119 0.8152 1.6865 0.7999 0.7993 3.6055 1.0568 0.9838 1.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5045 0.5272 0.5765 0.2684 0.2603 0.1691 0.6338 0.7968 0.6845 0.1948 0.7645 0.7681 0.1215 0.7435 0.7856 0.6472 0.1260 0.6583 0.7138 0.1528 0.6983 0.7975 1.0214 0.8120 0.9282 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 8 12 10 11 12 13 12 14 14 23 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010457683 -857.901470647826 17.13930 -15.67675 1.46254 5.80756 -6.39512 -0.58756 -5.59510 4.96864 -0.62646 1.69609 4.31111 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:.444,2.0256,-.3044;.7634,1.8977,.6929;1.0666,1.5114,-.9632;1.8409,.9753,2.1147;2.9637,-.2552,2.0048;3.8517,.0199,1.7705;-1.6859,.588,-.5815;-.4556,1.5714,-.389;2.6565,-.8382,1.2859;-2.541,1.0268,-.5575;1.0968,1.6271,2.0557;.3255,1.1635,2.404;1.9036,-1.6209,-.155;2.1492,-2.5292,-.3436;.9291,-1.6174,-.0593;1.7467,.6263,-1.9264;1.0116,.3387,-2.5173;2.0122,-.1773,-1.4508;-.5703,-.1451,-3.1046;-1.1279,.0918,-2.3447;-.6873,-1.0921,-3.2026;-1.6718,-.5657,.3602;-2.9204,-1.1238,.4527;-.7425,-1.5079,-.1736;-1.2035,-.1547,1.6116; 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 820.4130403408 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 2.000e-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 0.012 sec Total time needed 0.023 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:.444,2.0256,-.3044;.7634,1.8977,.6929;1.0666,1.5114,-.9632;1.8409,.9753,2.1147;2.9637,-.2552,2.0048;3.8517,.0199,1.7705;-1.6859,.588,-.5815;-.4556,1.5714,-.389;2.6565,-.8382,1.2859;-2.541,1.0268,-.5575;1.0968,1.6271,2.0557;.3255,1.1635,2.404;1.9036,-1.6209,-.155;2.1492,-2.5292,-.3436;.9291,-1.6174,-.0593;1.7467,.6263,-1.9264;1.0116,.3387,-2.5173;2.0122,-.1773,-1.4508;-.5703,-.1451,-3.1046;-1.1279,.0918,-2.3447;-.6873,-1.0921,-3.2026;-1.6718,-.5657,.3602;-2.9204,-1.1238,.4527;-.7425,-1.5079,-.1736;-1.2035,-.1547,1.6116; -857.98363520 820.41304034 -1678.39667554 -2823.91582159 1145.51914605 -1710.77220553 852.78857033 2.00609186 51.000050919752 51.000050919752 102.000101839505 -54.238783220690 -4.639126974622 -58.877910195312 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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-530.8797 -530.8341 -530.8048 -530.6621 -191.9877 -35.4725 -34.2758 -34.0075 -32.3725 -31.5305 -31.1268 -30.8736 -30.6222 -30.5896 -30.2658 -17.7902 -17.7745 -17.5451 -17.2179 -16.8941 -16.7603 -16.7159 -16.4457 -15.7859 -15.1520 -14.9831 -14.0159 -13.9300 -13.2715 -13.1379 -13.0362 -12.7224 -12.6946 -12.4479 -12.2485 -11.9371 -11.8619 -11.2976 -11.2778 -11.1211 -10.8628 -10.7337 -10.5971 -10.4476 -10.3655 2.0927 3.1095 3.4849 3.9650 4.4385 5.1967 6.1297 6.5473 6.9428 7.3210 7.7073 8.0291 8.1526 8.6866 9.0431 9.2829 9.9059 10.7569 11.8856 12.9367 14.1319 15.1865 19.7497 21.5062 22.3061 22.4282 22.9500 23.0645 23.6664 24.1920 24.5968 24.7428 25.1850 25.5199 26.0634 26.2446 26.5163 26.7347 26.9115 27.3426 27.8801 28.2117 28.4949 29.2750 29.8880 30.1939 30.5646 30.7590 31.0696 31.7974 32.0145 32.2221 32.4722 32.8073 33.2212 33.3593 33.5995 33.8507 34.2700 34.6852 35.1554 35.5622 35.7953 36.3374 36.6063 37.0426 37.4896 37.6918 38.1071 38.5773 39.3012 40.2398 40.7445 41.7158 45.2685 45.8078 45.9444 46.2686 46.7275 46.9225 47.0770 47.4854 47.5199 47.5976 47.7328 47.8421 47.8570 48.0237 48.1695 48.2217 48.4388 48.6951 48.9038 49.1333 49.3752 49.6759 50.2720 50.3887 51.0083 51.3386 51.6093 52.1336 52.8064 53.1797 53.3031 53.8317 54.8789 56.7007 61.1401 65.8345 66.1607 66.6484 67.5436 68.0045 68.3800 68.8888 69.2365 70.7174 71.7554 72.5766 72.9881 73.1969 74.1042 75.0842 75.8352 77.8586 78.5416 83.1548 87.7621 89.0285 89.4108 270.5618 688.1650 688.9050 691.7561 693.3035 694.4330 695.1981 697.7923 890.0773 891.4986 899.2186 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 -0.893915 0.498289 0.488568 0.471579 -0.859734 0.428794 -0.782436 0.498677 0.457913 0.454556 -0.881405 0.458371 -0.881251 0.442471 0.485984 -0.887956 0.461873 0.447312 -0.854870 0.462271 0.428037 0.734410 -0.358799 -0.422377 -0.396361 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 8.8939 0.5017 0.5114 0.5284 8.8597 0.5712 8.7824 0.5013 0.5421 0.5454 8.8814 0.5416 8.8813 0.5575 0.5140 8.8880 0.5381 0.5527 8.8549 0.5377 0.5720 4.2656 9.3588 9.4224 9.3964 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 -0.8939 0.4983 0.4886 0.4716 -0.8597 0.4288 -0.7824 0.4987 0.4579 0.4546 -0.8814 0.4584 -0.8813 0.4425 0.4860 -0.8880 0.4619 0.4473 -0.8549 0.4623 0.4280 0.7344 -0.3588 -0.4224 -0.3964 1.6863 0.7753 0.7876 0.8040 1.6788 0.7971 1.8669 0.7789 0.8082 0.7744 1.6948 0.7911 1.6899 0.7871 0.7827 1.6849 0.8119 0.8152 1.6864 0.7998 0.7993 3.6055 1.0567 0.9838 1.0119 1.6863 0.7753 0.7876 0.8040 1.6788 0.7971 1.8669 0.7789 0.8082 0.7744 1.6948 0.7911 1.6899 0.7871 0.7827 1.6849 0.8119 0.8152 1.6864 0.7998 0.7993 3.6055 1.0567 0.9838 1.0119 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5045 0.5272 0.5765 0.2684 0.2603 0.1691 0.6338 0.7968 0.6846 0.1948 0.7645 0.7681 0.1215 0.7435 0.7856 0.6472 0.1260 0.6583 0.7138 0.1528 0.6982 0.7975 1.0214 0.8119 0.9282 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 6 7 6 9 6 21 8 12 10 11 12 13 12 14 14 23 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010457602 -857.901475526713 17.13886 -15.67698 1.46189 5.80715 -6.39523 -0.58808 -5.59659 4.96935 -0.62724 1.69599 4.31087 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:.444,2.0256,-.3044;.7634,1.8977,.6929;1.0666,1.5114,-.9632;1.8409,.9753,2.1147;2.9637,-.2552,2.0048;3.8517,.0199,1.7705;-1.6859,.588,-.5815;-.4556,1.5714,-.389;2.6565,-.8382,1.2859;-2.541,1.0268,-.5575;1.0968,1.6271,2.0557;.3255,1.1635,2.404;1.9036,-1.6209,-.155;2.1492,-2.5292,-.3436;.9291,-1.6174,-.0593;1.7467,.6263,-1.9264;1.0116,.3387,-2.5173;2.0122,-.1773,-1.4508;-.5703,-.1451,-3.1046;-1.1279,.0918,-2.3447;-.6873,-1.0921,-3.2026;-1.6718,-.5657,.3602;-2.9204,-1.1238,.4527;-.7425,-1.5079,-.1736;-1.2035,-.1547,1.6116; 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 820.4130403408 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 2.000e-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 0.011 sec Total time needed 0.022 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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