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:.3516,1.7047,1.3604;1.0146,.9646,1.5387;.6673,2.1806,.5062;2.4931,-.386,2.4169;2.873,.6717,-1.2365;3.0112,.3491,-.3378;-1.8065,.6165,1.0813;-.6194,1.262,1.2211;2.3296,-.0181,-1.6575;-2.5901,1.119,1.3155;2.0645,-.2109,1.5763;1.6237,-1.0686,1.2856;1.0077,-1.2919,-1.9602;.1707,-.8378,-1.741;.8723,-1.7186,-2.8084;1.2841,2.715,-.7546;1.7912,3.5252,-.6746;1.9138,2.0049,-1.0531;.9172,-2.3427,.6845;1.0626,-2.273,-.2725;-.0441,-2.2562,.7763;-2.0738,-.3307,-.0272;-1.1697,-.0269,-1.0817;-1.8015,-1.637,.4093;-3.371,-.2061,-.4544; 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 814.9050875039 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 1.878e-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 0.014 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:.3516,1.7047,1.3604;1.0146,.9646,1.5387;.6673,2.1806,.5062;2.4931,-.386,2.4169;2.873,.6717,-1.2365;3.0112,.3491,-.3378;-1.8065,.6165,1.0813;-.6194,1.262,1.2211;2.3296,-.0181,-1.6575;-2.5901,1.119,1.3155;2.0645,-.2109,1.5763;1.6237,-1.0686,1.2856;1.0077,-1.2919,-1.9602;.1707,-.8378,-1.741;.8723,-1.7186,-2.8084;1.2841,2.715,-.7546;1.7912,3.5252,-.6746;1.9138,2.0049,-1.0531;.9172,-2.3427,.6845;1.0626,-2.273,-.2725;-.0441,-2.2562,.7763;-2.0738,-.3307,-.0272;-1.1697,-.0269,-1.0817;-1.8015,-1.637,.4093;-3.371,-.2061,-.4544; -857.98347603 814.90508750 -1672.88856353 -2813.50634880 1140.61778527 -1710.77686626 852.79339024 2.00608598 51.000038782223 51.000038782223 102.000077564446 -54.243110742879 -4.640193990601 -58.883304733480 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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-530.8810 -530.5862 -530.5487 -530.4937 -191.7583 -35.2233 -33.9967 -33.8242 -32.2189 -31.1999 -31.0756 -30.9015 -30.4451 -30.3378 -30.1781 -17.8216 -17.5931 -17.4743 -17.1135 -16.9208 -16.8546 -16.3618 -16.3151 -15.5248 -15.0108 -14.7243 -14.1401 -13.4821 -13.3915 -12.9815 -12.7064 -12.5672 -12.3791 -12.2170 -11.8682 -11.7210 -11.6121 -11.1029 -11.0629 -10.9560 -10.8847 -10.6911 -10.4345 -10.3318 -10.2215 2.2489 3.3018 3.5071 3.9657 5.0282 5.0926 6.1600 6.4727 7.1936 7.5191 7.7233 8.4423 8.6273 8.8368 9.2199 9.7309 9.9806 10.8068 12.3864 13.0511 14.5210 15.4463 20.6686 21.6254 21.8497 22.4685 22.7924 23.0790 23.5651 23.9815 24.3051 24.5946 24.6449 25.6526 26.0298 26.1451 26.5537 27.0116 27.4852 27.8931 28.2404 28.6429 28.7046 29.4646 29.8712 30.5219 30.7348 31.4383 31.5499 31.6940 31.9651 32.3151 32.5055 33.0229 33.2294 33.6548 33.8850 34.2336 34.4530 35.0636 35.3634 35.5719 35.8288 36.1084 36.1926 36.5383 37.4041 37.8764 38.1072 38.8384 39.3964 40.6744 41.7083 42.3518 45.3724 45.9025 46.0467 46.5897 46.8448 46.9220 47.4575 47.5317 47.6588 47.7406 47.9006 47.9621 48.0581 48.2183 48.3762 48.5460 48.6977 48.9854 49.2318 49.2868 49.5692 49.9086 50.1745 50.9963 51.1765 51.9820 52.1435 52.3487 52.5707 53.0790 53.5752 54.0250 54.0794 56.6338 61.3075 64.6016 66.1791 66.5213 67.2853 68.7247 69.1546 69.5810 69.7278 71.0433 72.2403 73.3067 73.4635 74.0137 74.7662 75.6505 76.2744 78.2095 80.5551 82.9184 87.8849 89.3904 89.5675 270.9936 687.0900 690.6879 691.5618 693.2024 694.6767 696.0153 698.1155 890.2942 891.5272 899.0592 -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 -0.907196 0.486640 0.494220 0.439631 -0.875269 0.435054 -0.771292 0.527549 0.456580 0.457299 -0.894349 0.474875 -0.878105 0.479301 0.440893 -0.869737 0.433287 0.467820 -0.881885 0.449571 0.468235 0.743205 -0.416658 -0.395807 -0.363864 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 8.9072 0.5134 0.5058 0.5604 8.8753 0.5649 8.7713 0.4725 0.5434 0.5427 8.8943 0.5251 8.8781 0.5207 0.5591 8.8697 0.5667 0.5322 8.8819 0.5504 0.5318 4.2568 9.4167 9.3958 9.3639 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 -0.9072 0.4866 0.4942 0.4396 -0.8753 0.4351 -0.7713 0.5275 0.4566 0.4573 -0.8943 0.4749 -0.8781 0.4793 0.4409 -0.8697 0.4333 0.4678 -0.8819 0.4496 0.4682 0.7432 -0.4167 -0.3958 -0.3639 1.6710 0.7920 0.7840 0.7896 1.6766 0.8149 1.8563 0.7362 0.8092 0.7733 1.6707 0.8005 1.6903 0.7882 0.7888 1.6819 0.7940 0.8069 1.6859 0.8117 0.7954 3.5899 0.9889 1.0182 1.0488 1.6710 0.7920 0.7840 0.7896 1.6766 0.8149 1.8563 0.7362 0.8092 0.7733 1.6707 0.8005 1.6903 0.7882 0.7888 1.6819 0.7940 0.8069 1.6859 0.8117 0.7954 3.5899 0.9889 1.0182 1.0488 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5860 0.5464 0.4664 0.2011 0.2333 0.7861 0.7543 0.6979 0.1836 0.2630 0.7599 0.7955 0.1124 0.5856 0.2122 0.6583 0.7867 0.1195 0.7915 0.6214 0.7154 0.7048 0.8248 0.8931 1.0120 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 12 10 11 11 18 12 13 12 14 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010189330 -857.902169226291 21.49566 -19.59797 1.89770 5.00311 -4.18525 0.81786 2.01752 -1.52563 0.49189 2.12417 5.39922 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:.3512,1.7041,1.3589;1.0142,.9643,1.5382;.6669,2.1795,.5043;2.4929,-.386,2.4184;2.8739,.6724,-1.2366;3.0128,.3494,-.3381;-1.8066,.6158,1.0813;-.62,1.2614,1.2207;2.3303,-.0174,-1.6574;-2.5896,1.1179,1.3164;2.0638,-.2108,1.5781;1.6299,-1.0707,1.2835;1.0083,-1.2907,-1.9595;.1707,-.8373,-1.7414;.8739,-1.7187,-2.8073;1.2848,2.7151,-.755;1.7923,3.525,-.6741;1.9145,2.0048,-1.0534;.9161,-2.342,.6851;1.0614,-2.2715,-.2719;-.045,-2.2557,.7772;-2.0751,-.3307,-.0271;-1.1733,-.0264,-1.084;-1.8028,-1.6367,.4084;-3.3734,-.2062,-.452; 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 814.8109735407 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 1.878e-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 0.019 sec Total time needed 0.029 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:.3512,1.7041,1.3589;1.0142,.9643,1.5382;.6669,2.1795,.5043;2.4929,-.386,2.4184;2.8739,.6724,-1.2366;3.0128,.3494,-.3381;-1.8066,.6158,1.0813;-.62,1.2614,1.2207;2.3303,-.0174,-1.6574;-2.5896,1.1179,1.3164;2.0638,-.2108,1.5781;1.6299,-1.0707,1.2835;1.0083,-1.2907,-1.9595;.1707,-.8373,-1.7414;.8739,-1.7187,-2.8073;1.2848,2.7151,-.755;1.7923,3.525,-.6741;1.9145,2.0048,-1.0534;.9161,-2.342,.6851;1.0614,-2.2715,-.2719;-.045,-2.2557,.7772;-2.0751,-.3307,-.0271;-1.1733,-.0264,-1.084;-1.8028,-1.6367,.4084;-3.3734,-.2062,-.452; -857.98343933 814.81097354 -1672.79441287 -2813.31967122 1140.52525835 -1710.77772089 852.79428157 2.00608489 51.000041925149 51.000041925149 102.000083850297 -54.243291328139 -4.640194568382 -58.883485896522 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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46.0571 46.5950 46.8485 46.9207 47.4586 47.5301 47.6567 47.7416 47.9008 47.9590 48.0569 48.2104 48.3793 48.5437 48.6986 48.9859 49.2316 49.2917 49.5690 49.9142 50.1741 50.9948 51.1719 51.9834 52.1448 52.3480 52.5709 53.0766 53.5727 54.0229 54.0791 56.6250 61.3178 64.6020 66.1879 66.5171 67.2846 68.7197 69.1591 69.5726 69.7266 71.0474 72.2550 73.3025 73.4715 74.0242 74.7730 75.6157 76.2791 78.2318 80.5718 82.9274 87.8874 89.3962 89.5672 270.9982 687.0877 690.6848 691.5622 693.2042 694.6810 695.9978 698.1208 890.2899 891.5302 899.0597 -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 -0.907379 0.486795 0.494284 0.439614 -0.875106 0.434908 -0.771145 0.527581 0.456633 0.457352 -0.894529 0.474935 -0.878035 0.479323 0.440966 -0.869768 0.433299 0.467838 -0.881988 0.449506 0.468357 0.743035 -0.416920 -0.395439 -0.364116 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 8.9074 0.5132 0.5057 0.5604 8.8751 0.5651 8.7711 0.4724 0.5434 0.5426 8.8945 0.5251 8.8780 0.5207 0.5590 8.8698 0.5667 0.5322 8.8820 0.5505 0.5316 4.2570 9.4169 9.3954 9.3641 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9074 0.4868 0.4943 0.4396 -0.8751 0.4349 -0.7711 0.5276 0.4566 0.4574 -0.8945 0.4749 -0.8780 0.4793 0.4410 -0.8698 0.4333 0.4678 -0.8820 0.4495 0.4684 0.7430 -0.4169 -0.3954 -0.3641 1.6707 0.7919 0.7839 0.7896 1.6767 0.8150 1.8565 0.7361 0.8091 0.7733 1.6704 0.8004 1.6905 0.7883 0.7888 1.6818 0.7940 0.8068 1.6858 0.8117 0.7953 3.5901 0.9887 1.0187 1.0484 1.6707 0.7919 0.7839 0.7896 1.6767 0.8150 1.8565 0.7361 0.8091 0.7733 1.6704 0.8004 1.6905 0.7883 0.7888 1.6818 0.7940 0.8068 1.6858 0.8117 0.7953 3.5901 0.9887 1.0187 1.0484 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5860 0.5463 0.4662 0.2009 0.2333 0.7861 0.7546 0.6978 0.1835 0.2631 0.7598 0.7956 0.1124 0.5857 0.2120 0.6585 0.7867 0.1194 0.7915 0.6213 0.7154 0.7048 0.8247 0.8937 1.0116 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 12 10 11 11 18 12 13 12 14 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010186665 -857.902167128515 21.51861 -19.61086 1.90775 4.99894 -4.18641 0.81252 2.01812 -1.52747 0.49065 2.13083 5.41615 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:.3517,1.7031,1.3573;1.015,.9637,1.5372;.6675,2.1792,.5032;2.4927,-.3863,2.4187;2.8751,.6728,-1.2364;3.0141,.3501,-.3378;-1.8061,.6149,1.0811;-.6196,1.26,1.2192;2.3311,-.0168,-1.6568;-2.5885,1.1169,1.3175;2.0651,-.2113,1.5777;1.6262,-1.0695,1.2856;1.0088,-1.2893,-1.9584;.1707,-.8361,-1.742;.8754,-1.7184,-2.8059;1.2855,2.715,-.7557;1.7927,3.525,-.6742;1.9158,2.0049,-1.0536;.9164,-2.3419,.6851;1.0611,-2.2702,-.2719;-.0447,-2.2566,.7781;-2.0766,-.3311,-.027;-1.1777,-.0259,-1.0864;-1.8034,-1.6369,.4072;-3.3761,-.2066,-.4489; 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 814.7240155360 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 1.877e-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 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46.0612 46.5934 46.8501 46.9228 47.4549 47.5285 47.6531 47.7404 47.9002 47.9559 48.0557 48.2126 48.3750 48.5428 48.7005 48.9847 49.2288 49.2946 49.5668 49.9189 50.1743 50.9931 51.1722 51.9820 52.1428 52.3451 52.5697 53.0770 53.5701 54.0133 54.0840 56.6237 61.3240 64.5990 66.1969 66.5174 67.2761 68.7145 69.1578 69.5627 69.7265 71.0504 72.2568 73.3050 73.4688 74.0175 74.7736 75.5768 76.2749 78.2286 80.5785 82.9309 87.8897 89.3973 89.5667 271.0007 687.0822 690.6844 691.5540 693.2018 694.6821 696.0058 698.1222 890.2855 891.5329 899.0612 -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 -0.907528 0.486645 0.494283 0.439614 -0.875129 0.435015 -0.771109 0.527629 0.456665 0.457441 -0.894412 0.474861 -0.877892 0.479311 0.441033 -0.869759 0.433293 0.467810 -0.881871 0.449575 0.468253 0.742907 -0.417146 -0.395116 -0.364373 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 8.9075 0.5134 0.5057 0.5604 8.8751 0.5650 8.7711 0.4724 0.5433 0.5426 8.8944 0.5251 8.8779 0.5207 0.5590 8.8698 0.5667 0.5322 8.8819 0.5504 0.5317 4.2571 9.4171 9.3951 9.3644 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 -0.9075 0.4866 0.4943 0.4396 -0.8751 0.4350 -0.7711 0.5276 0.4567 0.4574 -0.8944 0.4749 -0.8779 0.4793 0.4410 -0.8698 0.4333 0.4678 -0.8819 0.4496 0.4683 0.7429 -0.4171 -0.3951 -0.3644 1.6704 0.7920 0.7839 0.7896 1.6768 0.8149 1.8565 0.7360 0.8091 0.7732 1.6706 0.8005 1.6907 0.7883 0.7887 1.6819 0.7940 0.8069 1.6859 0.8117 0.7953 3.5904 0.9884 1.0191 1.0480 1.6704 0.7920 0.7839 0.7896 1.6768 0.8149 1.8565 0.7360 0.8091 0.7732 1.6706 0.8005 1.6907 0.7883 0.7887 1.6819 0.7940 0.8069 1.6859 0.8117 0.7953 3.5904 0.9884 1.0191 1.0480 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5860 0.5462 0.4660 0.2011 0.2334 0.7861 0.7545 0.6978 0.1837 0.2632 0.7598 0.7957 0.1124 0.5857 0.2121 0.6587 0.7866 0.1193 0.7915 0.6212 0.7152 0.7051 0.8247 0.8944 1.0112 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 8 12 10 11 11 18 12 13 12 14 13 22 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010185703 -857.902169032033 21.53517 -19.62568 1.90948 5.00057 -4.18941 0.81116 2.02208 -1.52801 0.49408 2.13265 5.42078 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:.3517,1.7031,1.3573;1.015,.9637,1.5372;.6675,2.1792,.5032;2.4927,-.3863,2.4187;2.8751,.6728,-1.2364;3.0141,.3501,-.3378;-1.8061,.6149,1.0811;-.6196,1.26,1.2192;2.3311,-.0168,-1.6568;-2.5885,1.1169,1.3175;2.0651,-.2113,1.5777;1.6262,-1.0695,1.2856;1.0088,-1.2893,-1.9584;.1707,-.8361,-1.742;.8754,-1.7184,-2.8059;1.2855,2.715,-.7557;1.7927,3.525,-.6742;1.9158,2.0049,-1.0536;.9164,-2.3419,.6851;1.0611,-2.2702,-.2719;-.0447,-2.2566,.7781;-2.0766,-.3311,-.027;-1.1777,-.0259,-1.0864;-1.8034,-1.6369,.4072;-3.3761,-.2066,-.4489; 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 814.7240155360 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 1.877e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.022 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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