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:.1233,2.5261,1.0876;.8555,1.8817,1.4053;.2714,2.6026,.0722;2.2319,.5766,.7408;2.5569,.5503,-1.0374;2.3314,-.3467,-1.4195;-1.8649,1.062,1.1567;-.7699,1.9803,1.1888;3.4389,.7697,-1.3449;-2.4542,1.0115,1.9124;1.821,.7016,1.6204;1.2186,-.0463,1.7231;-.0464,-3.005,-.6859;-.207,-2.4641,.0997;-.878,-2.9617,-1.1651;.5174,2.3747,-1.4189;1.2874,1.7697,-1.4389;-.228,1.825,-1.6885;1.9252,-1.7765,-2.0045;1.1558,-2.2018,-1.5529;2.6041,-2.4525,-2.0462;-1.6567,-.2383,.5054;-.6168,-.9575,1.1967;-2.7979,-1.0049,.5196;-1.2084,-.0043,-.7961; 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 817.4517712784 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 2.105e-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:.1233,2.5261,1.0876;.8555,1.8817,1.4053;.2714,2.6026,.0722;2.2319,.5766,.7408;2.5569,.5503,-1.0374;2.3314,-.3467,-1.4195;-1.8649,1.062,1.1567;-.7699,1.9803,1.1888;3.4389,.7697,-1.3449;-2.4542,1.0115,1.9124;1.821,.7016,1.6204;1.2186,-.0463,1.7231;-.0464,-3.005,-.6859;-.207,-2.4641,.0997;-.878,-2.9617,-1.1651;.5174,2.3747,-1.4189;1.2874,1.7697,-1.4389;-.228,1.825,-1.6885;1.9252,-1.7765,-2.0045;1.1558,-2.2018,-1.5529;2.6041,-2.4525,-2.0462;-1.6567,-.2383,.5054;-.6168,-.9575,1.1967;-2.7979,-1.0049,.5196;-1.2084,-.0043,-.7961; -857.98235240 817.45177128 -1675.43412368 -2818.38000545 1142.94588177 -1710.76323365 852.78088124 2.00609942 50.999924109650 50.999924109650 101.999848219300 -54.237631009964 -4.637988274814 -58.875619284778 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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-530.9547 -530.6871 -530.6222 -530.5305 -191.8465 -35.3273 -34.0681 -33.9456 -32.4285 -31.2733 -30.9576 -30.8611 -30.6813 -30.3232 -30.2335 -17.6467 -17.4444 -17.3253 -17.1508 -16.8293 -16.6676 -16.5670 -16.4076 -15.7939 -14.9782 -14.8593 -14.1478 -13.8273 -13.3617 -13.0920 -12.8691 -12.6580 -12.5196 -12.4445 -11.9584 -11.8186 -11.6951 -11.1896 -11.0551 -11.0309 -10.7370 -10.7107 -10.4898 -10.4198 -10.2697 2.3002 3.4484 3.5246 4.2205 4.3259 4.4777 6.1258 6.8043 6.9522 7.5545 7.7784 8.1877 8.5955 9.0046 9.1386 9.4887 10.0071 10.3699 12.5766 12.7269 13.9190 15.3635 20.1463 20.8661 22.0117 22.7677 22.8118 23.2016 23.5537 23.8503 24.5455 24.7396 25.3283 25.6174 25.8705 26.2057 26.5869 27.0245 27.3485 27.7207 27.8088 28.3118 29.5868 29.7739 30.1592 30.2960 30.9548 31.1899 31.3800 31.5724 31.8000 32.0715 32.2112 32.4491 32.7220 33.0099 33.5286 34.1325 34.3266 34.5127 34.7124 35.3371 35.6753 36.2305 36.6859 37.0481 37.5866 37.7935 38.0532 39.4035 40.2340 41.0123 41.1028 41.8343 45.2361 46.2755 46.3480 46.5462 46.9382 47.1974 47.3537 47.6142 47.6858 47.7027 47.8296 47.8862 48.0953 48.1399 48.2647 48.2974 48.4216 48.5090 48.8589 48.9973 49.2320 49.3814 49.8429 50.0049 50.8662 51.2617 51.6817 52.1863 52.3311 52.8847 53.5335 53.8193 55.1184 57.4244 62.0983 65.4265 66.7199 66.7884 67.1233 67.2412 68.0713 68.7638 69.0308 70.5175 71.5441 73.1292 73.2515 73.3165 73.7027 75.0287 76.7170 76.7441 78.6992 83.1785 87.9481 89.0411 89.5609 271.0840 686.9630 689.8290 692.6116 692.7784 694.6553 695.4268 697.4318 889.7547 891.5694 899.6399 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 -0.879969 0.485111 0.487869 0.459057 -0.889655 0.481547 -0.758999 0.510500 0.435304 0.453684 -0.872569 0.453375 -0.854307 0.471678 0.446057 -0.866137 0.461232 0.455308 -0.879265 0.468689 0.425711 0.710849 -0.436183 -0.367715 -0.401171 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 8.8800 0.5149 0.5121 0.5409 8.8897 0.5185 8.7590 0.4895 0.5647 0.5463 8.8726 0.5466 8.8543 0.5283 0.5539 8.8661 0.5388 0.5447 8.8793 0.5313 0.5743 4.2892 9.4362 9.3677 9.4012 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 -0.8800 0.4851 0.4879 0.4591 -0.8897 0.4815 -0.7590 0.5105 0.4353 0.4537 -0.8726 0.4534 -0.8543 0.4717 0.4461 -0.8661 0.4612 0.4553 -0.8793 0.4687 0.4257 0.7108 -0.4362 -0.3677 -0.4012 1.7142 0.7930 0.7894 0.8097 1.6835 0.7936 1.8738 0.7591 0.7923 0.7747 1.6985 0.8000 1.7043 0.7908 0.7841 1.7077 0.8074 0.7911 1.6581 0.8071 0.7994 3.6439 0.9717 1.0449 1.0008 1.7142 0.7930 0.7894 0.8097 1.6835 0.7936 1.8738 0.7591 0.7923 0.7747 1.6985 0.8000 1.7043 0.7908 0.7841 1.7077 0.8074 0.7911 1.6581 0.8071 0.7994 3.6439 0.9717 1.0449 1.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5628 0.5572 0.5149 0.2302 0.2332 0.1275 0.6802 0.5993 0.7892 0.1277 0.1905 0.2389 0.7625 0.8317 0.7383 0.6997 0.7822 0.1692 0.6773 0.7523 0.6370 0.7989 0.7823 1.0081 0.9204 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010156273 -857.901518633733 16.51121 -14.89225 1.61896 3.81445 -3.95141 -0.13696 -4.49442 4.14826 -0.34616 1.66121 4.22245 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:.1227,2.5267,1.0877;.8533,1.8822,1.4085;.2755,2.6026,.0732;2.2327,.5796,.7419;2.5581,.549,-1.0361;2.3262,-.3444,-1.424;-1.8643,1.0602,1.1572;-.7713,1.9832,1.1862;3.4391,.7677,-1.3469;-2.4552,1.0105,1.9116;1.8222,.7045,1.6217;1.2211,-.0442,1.7252;-.0481,-3.0034,-.6893;-.2068,-2.4665,.1004;-.8811,-2.9596,-1.166;.5172,2.3739,-1.4188;1.2872,1.7685,-1.4393;-.2278,1.8234,-1.6875;1.9265,-1.7766,-2.0037;1.1553,-2.2043,-1.557;2.6055,-2.4518,-2.0416;-1.656,-.2396,.5053;-.6163,-.9595,1.1969;-2.7981,-1.0053,.5204;-1.2067,-.0046,-.7962; 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 817.3785862693 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 2.108e-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:.1227,2.5267,1.0877;.8533,1.8822,1.4085;.2755,2.6026,.0732;2.2327,.5796,.7419;2.5581,.549,-1.0361;2.3262,-.3444,-1.424;-1.8643,1.0602,1.1572;-.7713,1.9832,1.1862;3.4391,.7677,-1.3469;-2.4552,1.0105,1.9116;1.8222,.7045,1.6217;1.2211,-.0442,1.7252;-.0481,-3.0034,-.6893;-.2068,-2.4665,.1004;-.8811,-2.9596,-1.166;.5172,2.3739,-1.4188;1.2872,1.7685,-1.4393;-.2278,1.8234,-1.6875;1.9265,-1.7766,-2.0037;1.1553,-2.2043,-1.557;2.6055,-2.4518,-2.0416;-1.656,-.2396,.5053;-.6163,-.9595,1.1969;-2.7981,-1.0053,.5204;-1.2067,-.0046,-.7962; -857.98233263 817.37858627 -1675.36091890 -2818.24068997 1142.87977108 -1710.75988689 852.77755426 2.00610332 50.999926669035 50.999926669035 101.999853338070 -54.237327456631 -4.637936462913 -58.875263919544 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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46.2539 46.3437 46.5328 46.9363 47.1859 47.3582 47.6197 47.6842 47.6998 47.8269 47.8865 48.0959 48.1400 48.2679 48.2979 48.4251 48.5081 48.8564 48.9971 49.2110 49.3811 49.8484 49.9930 50.8678 51.2645 51.6877 52.1786 52.3327 52.8831 53.5320 53.8160 55.1117 57.4235 62.0916 65.4207 66.7115 66.7734 67.1070 67.2337 68.0715 68.7801 69.0318 70.5162 71.5401 73.1212 73.2257 73.3181 73.7032 75.0471 76.7105 76.7576 78.6961 83.1722 87.9370 89.0127 89.5646 271.0758 686.9601 689.8174 692.6029 692.7738 694.6479 695.4222 697.4131 889.7459 891.5563 899.6328 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 -0.879808 0.485275 0.487863 0.459282 -0.889908 0.481909 -0.759162 0.510588 0.435277 0.453613 -0.872545 0.453362 -0.854387 0.471675 0.446194 -0.866064 0.460944 0.455295 -0.879598 0.468911 0.425769 0.711468 -0.436421 -0.367944 -0.401588 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 8.8798 0.5147 0.5121 0.5407 8.8899 0.5181 8.7592 0.4894 0.5647 0.5464 8.8725 0.5466 8.8544 0.5283 0.5538 8.8661 0.5391 0.5447 8.8796 0.5311 0.5742 4.2885 9.4364 9.3679 9.4016 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 -0.8798 0.4853 0.4879 0.4593 -0.8899 0.4819 -0.7592 0.5106 0.4353 0.4536 -0.8725 0.4534 -0.8544 0.4717 0.4462 -0.8661 0.4609 0.4553 -0.8796 0.4689 0.4258 0.7115 -0.4364 -0.3679 -0.4016 1.7144 0.7929 0.7895 0.8095 1.6834 0.7931 1.8735 0.7592 0.7923 0.7748 1.6986 0.7999 1.7042 0.7908 0.7840 1.7078 0.8076 0.7911 1.6577 0.8068 0.7993 3.6431 0.9713 1.0446 1.0004 1.7144 0.7929 0.7895 0.8095 1.6834 0.7931 1.8735 0.7592 0.7923 0.7748 1.6986 0.7999 1.7042 0.7908 0.7840 1.7078 0.8076 0.7911 1.6577 0.8068 0.7993 3.6431 0.9713 1.0446 1.0004 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5627 0.5573 0.5154 0.2302 0.2332 0.1274 0.6801 0.5991 0.7892 0.1279 0.1902 0.2384 0.7626 0.8319 0.7385 0.6997 0.7820 0.1691 0.6775 0.7522 0.6369 0.7989 0.7824 1.0078 0.9197 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010154124 -857.901529536518 16.50180 -14.88764 1.61417 3.82321 -3.95857 -0.13537 -4.49822 4.15021 -0.34801 1.65680 4.21124 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:.122,2.5275,1.0874;.855,1.8852,1.4071;.2727,2.6027,.0726;2.2337,.5817,.7422;2.5574,.5488,-1.0376;2.3278,-.3491,-1.417;-1.8639,1.0588,1.1578;-.7701,1.9828,1.1886;3.4387,.7662,-1.3486;-2.4569,1.0096,1.9105;1.8234,.7075,1.6221;1.2234,-.0418,1.727;-.0499,-3.0033,-.6928;-.2059,-2.4677,.0987;-.8836,-2.9576,-1.1678;.5172,2.3737,-1.4191;1.2874,1.7687,-1.4394;-.2274,1.8221,-1.6866;1.9257,-1.7761,-2.0048;1.1539,-2.2033,-1.5583;2.6047,-2.4513,-2.0387;-1.6555,-.2407,.5054;-.6159,-.9615,1.1971;-2.798,-1.0059,.5202;-1.205,-.005,-.7959; 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 817.3218894863 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 2.110e-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:.122,2.5275,1.0874;.855,1.8852,1.4071;.2727,2.6027,.0726;2.2337,.5817,.7422;2.5574,.5488,-1.0376;2.3278,-.3491,-1.417;-1.8639,1.0588,1.1578;-.7701,1.9828,1.1886;3.4387,.7662,-1.3486;-2.4569,1.0096,1.9105;1.8234,.7075,1.6221;1.2234,-.0418,1.727;-.0499,-3.0033,-.6928;-.2059,-2.4677,.0987;-.8836,-2.9576,-1.1678;.5172,2.3737,-1.4191;1.2874,1.7687,-1.4394;-.2274,1.8221,-1.6866;1.9257,-1.7761,-2.0048;1.1539,-2.2033,-1.5583;2.6047,-2.4513,-2.0387;-1.6555,-.2407,.5054;-.6159,-.9615,1.1971;-2.798,-1.0059,.5202;-1.205,-.005,-.7959; -857.98230812 817.32188949 -1675.30419761 -2818.12756329 1142.82336567 -1710.75918193 852.77687381 2.00610410 50.999930453100 50.999930453100 101.999860906200 -54.237191065641 -4.637898723287 -58.875089788929 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 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46.2395 46.3374 46.5309 46.9380 47.1844 47.3571 47.6152 47.6807 47.6996 47.8294 47.8847 48.0901 48.1383 48.2678 48.2942 48.4205 48.5009 48.8536 48.9934 49.2022 49.3808 49.8508 49.9852 50.8638 51.2638 51.6892 52.1735 52.3321 52.8848 53.5297 53.8089 55.1070 57.4241 62.0938 65.4157 66.7063 66.7628 67.0936 67.2209 68.0720 68.7806 69.0277 70.5146 71.5367 73.1188 73.2199 73.3012 73.7131 75.0486 76.7046 76.7757 78.6812 83.1717 87.9263 89.0001 89.5665 271.0703 686.9520 689.8172 692.6023 692.7652 694.6442 695.4366 697.4016 889.7412 891.5487 899.6276 -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 -0.879619 0.485374 0.487925 0.459121 -0.889954 0.481626 -0.759150 0.510538 0.435225 0.453557 -0.872344 0.453319 -0.854376 0.471577 0.446384 -0.866163 0.461086 0.455303 -0.879175 0.468887 0.425682 0.711784 -0.436634 -0.368117 -0.401857 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 8.8796 0.5146 0.5121 0.5409 8.8900 0.5184 8.7592 0.4895 0.5648 0.5464 8.8723 0.5467 8.8544 0.5284 0.5536 8.8662 0.5389 0.5447 8.8792 0.5311 0.5743 4.2882 9.4366 9.3681 9.4019 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 -0.8796 0.4854 0.4879 0.4591 -0.8900 0.4816 -0.7592 0.5105 0.4352 0.4536 -0.8723 0.4533 -0.8544 0.4716 0.4464 -0.8662 0.4611 0.4553 -0.8792 0.4689 0.4257 0.7118 -0.4366 -0.3681 -0.4019 1.7146 0.7928 0.7895 0.8097 1.6831 0.7935 1.8736 0.7595 0.7923 0.7749 1.6987 0.7998 1.7043 0.7909 0.7839 1.7078 0.8075 0.7912 1.6585 0.8068 0.7993 3.6427 0.9710 1.0444 1.0001 1.7146 0.7928 0.7895 0.8097 1.6831 0.7935 1.8736 0.7595 0.7923 0.7749 1.6987 0.7998 1.7043 0.7909 0.7839 1.7078 0.8075 0.7912 1.6585 0.8068 0.7993 3.6427 0.9710 1.0444 1.0001 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5627 0.5571 0.5159 0.2301 0.2334 0.1275 0.6801 0.5987 0.7892 0.1278 0.1909 0.2382 0.7626 0.8323 0.7388 0.6998 0.7818 0.1693 0.6774 0.7521 0.6368 0.7990 0.7825 1.0075 0.9191 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010153253 -857.901532195530 16.49829 -14.88157 1.61672 3.82918 -3.96594 -0.13677 -4.48956 4.15363 -0.33592 1.65691 4.21152 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:.1219,2.5284,1.087;.8561,1.887,1.4057;.2699,2.6032,.0717;2.2348,.5825,.7431;2.5572,.5473,-1.0364;2.3265,-.3486,-1.4201;-1.8636,1.058,1.1584;-.769,1.9826,1.1903;3.4376,.7658,-1.349;-2.4583,1.0088,1.9098;1.8241,.7092,1.6225;1.2243,-.0403,1.7281;-.0511,-3.0044,-.6943;-.2068,-2.4672,.0954;-.884,-2.9565,-1.1707;.518,2.3731,-1.4189;1.2883,1.7683,-1.4385;-.2264,1.8211,-1.6863;1.9247,-1.7765,-2.0043;1.1522,-2.2014,-1.5569;2.6042,-2.4521,-2.0347;-1.6546,-.2412,.5062;-.6145,-.9617,1.1971;-2.7964,-1.0075,.5199;-1.2042,-.0056,-.7951; 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 817.3610036307 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 2.110e-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:.1219,2.5284,1.087;.8561,1.887,1.4057;.2699,2.6032,.0717;2.2348,.5825,.7431;2.5572,.5473,-1.0364;2.3265,-.3486,-1.4201;-1.8636,1.058,1.1584;-.769,1.9826,1.1903;3.4376,.7658,-1.349;-2.4583,1.0088,1.9098;1.8241,.7092,1.6225;1.2243,-.0403,1.7281;-.0511,-3.0044,-.6943;-.2068,-2.4672,.0954;-.884,-2.9565,-1.1707;.518,2.3731,-1.4189;1.2883,1.7683,-1.4385;-.2264,1.8211,-1.6863;1.9247,-1.7765,-2.0043;1.1522,-2.2014,-1.5569;2.6042,-2.4521,-2.0347;-1.6546,-.2412,.5062;-.6145,-.9617,1.1971;-2.7964,-1.0075,.5199;-1.2042,-.0056,-.7951; -857.98232160 817.36100363 -1675.34332523 -2818.20317374 1142.85984851 -1710.76001164 852.77769004 2.00610315 50.999929377543 50.999929377543 101.999858755087 -54.237267204052 -4.637914669663 -58.875181873715 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 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46.2451 46.3332 46.5414 46.9356 47.1897 47.3571 47.6164 47.6787 47.7006 47.8305 47.8834 48.0895 48.1367 48.2635 48.2919 48.4218 48.5021 48.8499 48.9914 49.2127 49.3823 49.8564 49.9900 50.8603 51.2597 51.6855 52.1730 52.3323 52.8855 53.5309 53.8101 55.1123 57.4325 62.1093 65.4090 66.7020 66.7601 67.1035 67.2152 68.0705 68.7604 69.0286 70.5180 71.5322 73.1206 73.2340 73.3015 73.7173 75.0519 76.7060 76.7893 78.6592 83.1774 87.9270 89.0159 89.5636 271.0771 686.9560 689.8249 692.6070 692.7659 694.6463 695.4432 697.3950 889.7459 891.5514 899.6312 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 -0.879556 0.485382 0.488016 0.459268 -0.890001 0.481692 -0.759061 0.510495 0.435162 0.453559 -0.872349 0.453355 -0.854286 0.471673 0.446348 -0.866150 0.460989 0.455299 -0.879198 0.468819 0.425720 0.711502 -0.436609 -0.368155 -0.401915 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 8.8796 0.5146 0.5120 0.5407 8.8900 0.5183 8.7591 0.4895 0.5648 0.5464 8.8723 0.5466 8.8543 0.5283 0.5537 8.8661 0.5390 0.5447 8.8792 0.5312 0.5743 4.2885 9.4366 9.3682 9.4019 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 -0.8796 0.4854 0.4880 0.4593 -0.8900 0.4817 -0.7591 0.5105 0.4352 0.4536 -0.8723 0.4534 -0.8543 0.4717 0.4463 -0.8661 0.4610 0.4553 -0.8792 0.4688 0.4257 0.7115 -0.4366 -0.3682 -0.4019 1.7147 0.7928 0.7894 0.8095 1.6831 0.7934 1.8738 0.7596 0.7924 0.7749 1.6988 0.7998 1.7045 0.7908 0.7840 1.7078 0.8076 0.7912 1.6584 0.8069 0.7993 3.6431 0.9710 1.0444 1.0000 1.7147 0.7928 0.7894 0.8095 1.6831 0.7934 1.8738 0.7596 0.7924 0.7749 1.6988 0.7998 1.7045 0.7908 0.7840 1.7078 0.8076 0.7912 1.6584 0.8069 0.7993 3.6431 0.9710 1.0444 1.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5626 0.5570 0.5163 0.2302 0.2334 0.1274 0.6801 0.5986 0.7893 0.1280 0.1910 0.2379 0.7626 0.8328 0.7389 0.6998 0.7819 0.1695 0.6774 0.7521 0.6366 0.7989 0.7826 1.0075 0.9190 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010154416 -857.901534583721 16.48713 -14.87269 1.61443 3.84024 -3.96924 -0.12901 -4.49420 4.15654 -0.33767 1.65441 4.20516 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:.1219,2.5284,1.087;.8561,1.887,1.4057;.2699,2.6032,.0717;2.2348,.5825,.7431;2.5572,.5473,-1.0364;2.3265,-.3486,-1.4201;-1.8636,1.058,1.1584;-.769,1.9826,1.1903;3.4376,.7658,-1.349;-2.4583,1.0088,1.9098;1.8241,.7092,1.6225;1.2243,-.0403,1.7281;-.0511,-3.0044,-.6943;-.2068,-2.4672,.0954;-.884,-2.9565,-1.1707;.518,2.3731,-1.4189;1.2883,1.7683,-1.4385;-.2264,1.8211,-1.6863;1.9247,-1.7765,-2.0043;1.1522,-2.2014,-1.5569;2.6042,-2.4521,-2.0347;-1.6546,-.2412,.5062;-.6145,-.9617,1.1971;-2.7964,-1.0075,.5199;-1.2042,-.0056,-.7951; 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 817.3610036307 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 2.110e-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 0.016 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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46.2448 46.3329 46.5412 46.9354 47.1896 47.3570 47.6165 47.6788 47.7006 47.8306 47.8835 48.0896 48.1366 48.2636 48.2919 48.4217 48.5021 48.8498 48.9913 49.2126 49.3822 49.8564 49.9899 50.8603 51.2597 51.6854 52.1730 52.3323 52.8856 53.5308 53.8101 55.1121 57.4324 62.1091 65.4089 66.7020 66.7599 67.1033 67.2152 68.0703 68.7604 69.0287 70.5177 71.5320 73.1206 73.2338 73.3016 73.7172 75.0519 76.7058 76.7893 78.6590 83.1772 87.9268 89.0156 89.5633 271.0766 686.9562 689.8247 692.6072 692.7660 694.6466 695.4436 697.3943 889.7463 891.5511 899.6311 -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 -0.879580 0.485387 0.488022 0.459267 -0.889994 0.481688 -0.759047 0.510500 0.435159 0.453557 -0.872341 0.453352 -0.854296 0.471676 0.446352 -0.866145 0.460988 0.455297 -0.879187 0.468816 0.425715 0.711483 -0.436598 -0.368154 -0.401917 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 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