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;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.8263,1.4379,1.4377;1.7035,.906,1.052;.6062,2.1849,.7867;2.6516,.4732,-.478;1.4972,1.0769,-2.0081;.7587,.4673,-1.8258;-1.1807,-.1097,1.048;.032,.8096,1.3745;1.7013,.9806,-2.9411;-1.9275,.0569,1.633;2.72,.2589,.4664;2.6127,-.7358,.5381;-.2171,-2.7824,1.2789;-.587,-1.8871,1.3566;-.7219,-3.1798,.564;.1628,3.0629,-.4513;.674,2.6642,-1.1746;-.7479,2.7909,-.6248;2.3261,-2.3048,.6003;2.8758,-2.8133,1.1977;1.3902,-2.5308,.8194;-1.632,-.1568,-.3724;-.492,-.5171,-1.1257;-2.6244,-1.0943,-.5237;-2.0766,1.1049,-.7849; 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 823.0116136940 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.918e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.026 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;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.8263,1.4379,1.4377;1.7035,.906,1.052;.6062,2.1849,.7867;2.6516,.4732,-.478;1.4972,1.0769,-2.0081;.7587,.4673,-1.8258;-1.1807,-.1097,1.048;.032,.8096,1.3745;1.7013,.9806,-2.9411;-1.9275,.0569,1.633;2.72,.2589,.4664;2.6127,-.7358,.5381;-.2171,-2.7824,1.2789;-.587,-1.8871,1.3566;-.7219,-3.1798,.564;.1628,3.0629,-.4513;.674,2.6642,-1.1746;-.7479,2.7909,-.6248;2.3261,-2.3048,.6003;2.8758,-2.8133,1.1977;1.3902,-2.5308,.8194;-1.632,-.1568,-.3724;-.492,-.5171,-1.1257;-2.6244,-1.0943,-.5237;-2.0766,1.1049,-.7849; -857.98507034 823.01161369 -1680.99668404 -2829.26457595 1148.26789191 -1710.77286571 852.78779537 2.00609445 51.000208999953 51.000208999953 102.000417999906 -54.237924849686 -4.639021111098 -58.876945960783 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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-530.9702 -530.9351 -530.5884 -530.5185 -192.0029 -35.5259 -34.3175 -34.0334 -32.3249 -31.2193 -31.0967 -30.8396 -30.7701 -30.3836 -30.2243 -17.6772 -17.6701 -17.4919 -17.1347 -16.8332 -16.6747 -16.5627 -16.3690 -15.8502 -15.1354 -15.0566 -14.1101 -13.6337 -13.3960 -13.0817 -12.9788 -12.7693 -12.6770 -12.4987 -12.0830 -11.9232 -11.7939 -11.3151 -11.2316 -11.0750 -10.7936 -10.7436 -10.4727 -10.4266 -10.3607 2.2891 3.1046 3.5865 4.1811 4.4047 5.2028 6.1718 6.4807 6.6621 7.1776 7.6583 8.1517 8.6975 8.9320 9.1714 9.3143 10.1784 10.8211 11.8404 13.0272 14.1367 15.2236 20.2054 20.7825 22.3701 22.5992 22.9533 23.2942 23.6992 24.2301 24.3994 24.7090 25.0313 25.2689 25.9694 26.3193 26.3835 27.1888 27.2904 27.5960 27.9717 28.5866 29.0666 29.4964 29.6683 29.9595 30.7239 31.3413 31.6289 31.7747 31.9719 32.2134 32.3218 32.7153 32.9046 33.3400 33.5445 34.1781 34.3704 34.6124 35.1943 35.4086 35.6796 36.1451 36.5100 36.8331 36.8826 37.5529 37.9770 39.2207 39.5438 40.7928 41.1775 41.5490 45.4007 46.0433 46.2681 46.5170 46.7545 47.2207 47.3321 47.4770 47.5742 47.6819 47.8219 47.8956 48.0546 48.1876 48.2521 48.3362 48.4785 48.5019 49.0153 49.0946 49.1827 49.3817 49.7071 50.1809 50.7613 51.3037 52.0799 52.4680 52.9525 53.3244 53.6496 53.9892 56.3154 56.7202 61.1301 65.3869 65.8685 67.2231 67.6681 68.2797 68.4817 68.9988 69.4017 70.1305 71.6628 72.2269 72.8235 73.2534 74.6375 74.9781 76.3793 77.2821 79.7693 83.4828 88.2822 89.1061 89.4619 270.6876 687.9677 689.4247 691.0649 692.8023 694.6681 695.9016 697.8650 890.4860 891.9645 899.9459 -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 -0.893510 0.499938 0.484343 0.456497 -0.878108 0.472406 -0.782301 0.498954 0.439139 0.452702 -0.897479 0.480083 -0.858131 0.466488 0.441470 -0.857345 0.452798 0.457918 -0.878901 0.429068 0.465201 0.719185 -0.410618 -0.363936 -0.395863 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 8.8935 0.5001 0.5157 0.5435 8.8781 0.5276 8.7823 0.5010 0.5609 0.5473 8.8975 0.5199 8.8581 0.5335 0.5585 8.8573 0.5472 0.5421 8.8789 0.5709 0.5348 4.2808 9.4106 9.3639 9.3959 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 -0.8935 0.4999 0.4843 0.4565 -0.8781 0.4724 -0.7823 0.4990 0.4391 0.4527 -0.8975 0.4801 -0.8581 0.4665 0.4415 -0.8573 0.4528 0.4579 -0.8789 0.4291 0.4652 0.7192 -0.4106 -0.3639 -0.3959 1.6915 0.7647 0.7949 0.8046 1.6784 0.7928 1.8648 0.7771 0.7908 0.7740 1.6753 0.7975 1.6954 0.7978 0.7886 1.7151 0.8087 0.7942 1.6603 0.7969 0.8100 3.6321 0.9978 1.0478 1.0155 1.6915 0.7647 0.7949 0.8046 1.6784 0.7928 1.8648 0.7771 0.7908 0.7740 1.6753 0.7975 1.6954 0.7978 0.7886 1.7151 0.8087 0.7942 1.6603 0.7969 0.8100 3.6321 0.9978 1.0478 1.0155 0.0000 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 0.4608 0.5802 0.5717 0.3031 0.2147 0.7133 0.6726 0.7890 0.1104 0.1988 0.7666 0.1036 0.7502 0.6021 0.1927 0.6901 0.7854 0.1683 0.7135 0.7386 0.7960 0.6400 0.8422 1.0117 0.9258 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 5 22 6 7 6 9 6 13 6 21 10 11 11 18 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010513103 -857.903850348592 16.82863 -15.79219 1.03644 0.81709 -1.07352 -0.25642 5.21073 -5.29806 -0.08733 1.07126 2.72291 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:.8268,1.4365,1.4399;1.7022,.9029,1.0517;.6085,2.1852,.7902;2.6463,.4709,-.4828;1.4968,1.0774,-2.0101;.7606,.4658,-1.8292;-1.1866,-.112,1.0492;.0313,.8103,1.3754;1.7012,.9862,-2.9428;-1.9331,.0536,1.6335;2.7194,.2578,.4616;2.6134,-.7368,.535;-.2128,-2.7805,1.281;-.5857,-1.8862,1.3535;-.7189,-3.183,.5704;.1693,3.0624,-.451;.6773,2.6591,-1.174;-.7426,2.794,-.6223;2.3289,-2.3056,.6004;2.8745,-2.8086,1.2068;1.3917,-2.5273,.8187;-1.637,-.1562,-.3731;-.4936,-.5117,-1.1266;-2.6263,-1.0975,-.5308;-2.0803,1.1064,-.7816; 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 822.6581596277 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 1.926e-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 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:.8268,1.4365,1.4399;1.7022,.9029,1.0517;.6085,2.1852,.7902;2.6463,.4709,-.4828;1.4968,1.0774,-2.0101;.7606,.4658,-1.8292;-1.1866,-.112,1.0492;.0313,.8103,1.3754;1.7012,.9862,-2.9428;-1.9331,.0536,1.6335;2.7194,.2578,.4616;2.6134,-.7368,.535;-.2128,-2.7805,1.281;-.5857,-1.8862,1.3535;-.7189,-3.183,.5704;.1693,3.0624,-.451;.6773,2.6591,-1.174;-.7426,2.794,-.6223;2.3289,-2.3056,.6004;2.8745,-2.8086,1.2068;1.3917,-2.5273,.8187;-1.637,-.1562,-.3731;-.4936,-.5117,-1.1266;-2.6263,-1.0975,-.5308;-2.0803,1.1064,-.7816; -857.98508314 822.65815963 -1680.64324277 -2828.55236336 1147.90912059 -1710.76881903 852.78373589 2.00609926 51.000214471409 51.000214471409 102.000428942817 -54.237416119656 -4.638876818285 -58.876292937941 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 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46.5038 46.7365 47.2165 47.3201 47.4720 47.5719 47.6753 47.8127 47.8770 48.0558 48.1816 48.2458 48.3320 48.4752 48.5008 48.9932 49.0808 49.1509 49.3766 49.6953 50.1692 50.7545 51.2996 52.0837 52.4542 52.9500 53.3042 53.6397 53.9857 56.2955 56.7225 61.0720 65.3878 65.8612 67.2198 67.6807 68.2709 68.4939 68.9739 69.4130 70.1198 71.6358 72.2246 72.7898 73.2713 74.6533 75.0089 76.3667 77.1966 79.6819 83.4308 88.2301 89.1136 89.4168 270.6370 687.9638 689.4219 691.0713 692.8031 694.6750 695.8955 697.8322 890.4746 891.9364 899.9197 -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 -0.892843 0.499659 0.484436 0.456534 -0.877844 0.472490 -0.782924 0.498816 0.439423 0.452528 -0.897627 0.479875 -0.858401 0.466645 0.441322 -0.857475 0.452979 0.457697 -0.878658 0.428998 0.465148 0.720825 -0.411864 -0.364631 -0.395111 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 8.8928 0.5003 0.5156 0.5435 8.8778 0.5275 8.7829 0.5012 0.5606 0.5475 8.8976 0.5201 8.8584 0.5334 0.5587 8.8575 0.5470 0.5423 8.8787 0.5710 0.5349 4.2792 9.4119 9.3646 9.3951 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 -0.8928 0.4997 0.4844 0.4565 -0.8778 0.4725 -0.7829 0.4988 0.4394 0.4525 -0.8976 0.4799 -0.8584 0.4666 0.4413 -0.8575 0.4530 0.4577 -0.8787 0.4290 0.4651 0.7208 -0.4119 -0.3646 -0.3951 1.6925 0.7650 0.7948 0.8046 1.6793 0.7928 1.8642 0.7775 0.7906 0.7741 1.6752 0.7977 1.6952 0.7978 0.7886 1.7149 0.8087 0.7941 1.6607 0.7970 0.8101 3.6299 0.9960 1.0473 1.0165 1.6925 0.7650 0.7948 0.8046 1.6793 0.7928 1.8642 0.7775 0.7906 0.7741 1.6752 0.7977 1.6952 0.7978 0.7886 1.7149 0.8087 0.7941 1.6607 0.7970 0.8101 3.6299 0.9960 1.0473 1.0165 -0.0000 -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 0.4607 0.5803 0.5727 0.3035 0.2146 0.7128 0.6725 0.7887 0.1105 0.1982 0.7668 0.1042 0.7495 0.6020 0.1931 0.6896 0.7857 0.1685 0.7127 0.7393 0.7961 0.6399 0.8404 1.0110 0.9274 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 5 22 6 7 6 9 6 13 6 21 10 11 11 18 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010506845 -857.903931948307 16.84756 -15.81937 1.02819 0.81161 -1.05980 -0.24819 5.22677 -5.30697 -0.08020 1.06076 2.69624 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:.827,1.4319,1.4441;1.7006,.8988,1.0505;.6115,2.1833,.7967;2.6376,.469,-.4918;1.4971,1.0766,-2.013;.7563,.4694,-1.8386;-1.1963,-.117,1.0494;.0311,.8086,1.3778;1.7017,.9977,-2.9462;-1.9426,.047,1.6332;2.7164,.2555,.4524;2.614,-.7394,.5263;-.2057,-2.7742,1.2851;-.5855,-1.8821,1.3494;-.7126,-3.1874,.5815;.1824,3.061,-.4487;.6868,2.6486,-1.1697;-.732,2.8022,-.6201;2.3334,-2.307,.6027;2.8741,-2.7986,1.2238;1.3952,-2.5249,.8211;-1.645,-.1554,-.3755;-.4965,-.5047,-1.1295;-2.629,-1.1028,-.5407;-2.0887,1.1072,-.7771; 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 822.1940982352 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 1.940e-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 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46.4889 46.7108 47.2094 47.3197 47.4678 47.5736 47.6652 47.8026 47.8468 48.0648 48.1787 48.2478 48.3314 48.4675 48.5073 48.9662 49.0623 49.1150 49.3809 49.6802 50.1735 50.7511 51.2924 52.0887 52.4454 52.9504 53.2830 53.6233 53.9794 56.2992 56.7207 61.0013 65.3839 65.8747 67.2175 67.6967 68.2600 68.5321 68.9637 69.4168 70.1152 71.5974 72.2166 72.7391 73.2999 74.6152 75.0731 76.3501 77.1068 79.5957 83.3741 88.1748 89.1021 89.3888 270.5773 687.9620 689.4110 691.0794 692.8079 694.7029 695.8925 697.7837 890.4557 891.9173 899.8972 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 -0.892144 0.499427 0.484648 0.456883 -0.878145 0.473121 -0.783324 0.498715 0.440185 0.452076 -0.898244 0.479747 -0.859246 0.467095 0.441023 -0.857266 0.453072 0.457218 -0.878163 0.428601 0.465208 0.722636 -0.413709 -0.365552 -0.393861 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 8.8921 0.5006 0.5154 0.5431 8.8781 0.5269 8.7833 0.5013 0.5598 0.5479 8.8982 0.5203 8.8592 0.5329 0.5590 8.8573 0.5469 0.5428 8.8782 0.5714 0.5348 4.2774 9.4137 9.3656 9.3939 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 -0.8921 0.4994 0.4846 0.4569 -0.8781 0.4731 -0.7833 0.4987 0.4402 0.4521 -0.8982 0.4797 -0.8592 0.4671 0.4410 -0.8573 0.4531 0.4572 -0.8782 0.4286 0.4652 0.7226 -0.4137 -0.3656 -0.3939 1.6936 0.7654 0.7947 0.8045 1.6802 0.7923 1.8641 0.7781 0.7900 0.7745 1.6748 0.7979 1.6942 0.7977 0.7887 1.7150 0.8090 0.7939 1.6614 0.7972 0.8099 3.6275 0.9935 1.0465 1.0180 1.6936 0.7654 0.7947 0.8045 1.6802 0.7923 1.8641 0.7781 0.7900 0.7745 1.6748 0.7979 1.6942 0.7977 0.7887 1.7150 0.8090 0.7939 1.6614 0.7972 0.8099 3.6275 0.9935 1.0465 1.0180 -0.0000 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 0.4603 0.5803 0.5744 0.3042 0.2146 0.7117 0.6716 0.7880 0.1108 0.1970 0.7671 0.1057 0.7487 0.6015 0.1938 0.6881 0.7861 0.1689 0.7112 0.7411 0.7965 0.6395 0.8375 1.0100 0.9307 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 5 22 6 7 6 9 6 13 6 21 10 11 11 18 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010497536 -857.903970133766 16.88273 -15.86466 1.01807 0.81895 -1.04077 -0.22182 5.25355 -5.32925 -0.07570 1.04470 2.65541 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:.8273,1.4264,1.4471;1.6985,.8923,1.0494;.6146,2.1795,.8008;2.6278,.4667,-.4995;1.4921,1.0806,-2.0159;.7555,.4668,-1.8456;-1.2015,-.1214,1.0476;.0305,.8064,1.3809;1.7016,1.0085,-2.9486;-1.9482,.0417,1.6316;2.713,.2539,.4444;2.6139,-.7414,.5205;-.201,-2.7676,1.2891;-.5848,-1.8762,1.3452;-.7074,-3.1905,.5908;.1926,3.0595,-.4451;.6946,2.6424,-1.1655;-.7241,2.8105,-.6183;2.3375,-2.3085,.6055;2.8736,-2.7896,1.2389;1.3979,-2.5229,.8229;-1.6493,-.1551,-.378;-.4988,-.501,-1.1329;-2.6305,-1.105,-.5469;-2.094,1.1073,-.775; 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 822.0754264332 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 1.949e-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 0.031 sec Total time needed 0.042 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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46.4879 46.7025 47.2116 47.3256 47.4691 47.5751 47.6637 47.7950 47.8334 48.0686 48.1777 48.2464 48.3301 48.4635 48.5129 48.9597 49.0574 49.1126 49.3829 49.6763 50.1818 50.7386 51.2935 52.0941 52.4477 52.9535 53.2673 53.6183 53.9838 56.3101 56.7143 60.9891 65.3976 65.9082 67.2341 67.7034 68.2593 68.5475 68.9455 69.4055 70.1143 71.5829 72.2308 72.7155 73.3369 74.5804 75.1001 76.3378 77.0682 79.5805 83.3606 88.1461 89.1016 89.3968 270.5698 687.9595 689.4134 691.0951 692.8153 694.7333 695.8826 697.7753 890.4458 891.9210 899.8925 -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 -0.891342 0.499189 0.484759 0.456835 -0.877635 0.473473 -0.783622 0.498440 0.440477 0.451985 -0.898652 0.479661 -0.859940 0.467575 0.440681 -0.857564 0.453638 0.456921 -0.877953 0.428523 0.465182 0.722744 -0.414813 -0.365734 -0.392826 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 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-0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.4601 0.5802 0.5761 0.3048 0.2147 0.7111 0.6711 0.7876 0.1109 0.1959 0.7672 0.1071 0.7482 0.6010 0.1945 0.6864 0.7865 0.1694 0.7095 0.7424 0.7966 0.6390 0.8358 1.0099 0.9335 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 5 22 6 7 6 9 6 13 6 21 10 11 11 18 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010495704 -857.903979920175 16.90773 -15.89008 1.01765 0.82007 -1.02900 -0.20893 5.27858 -5.35073 -0.07215 1.04138 2.64697 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:.8275,1.4206,1.4495;1.698,.8878,1.0473;.6153,2.1752,.8046;2.6195,.4644,-.5059;1.4889,1.0821,-2.0174;.748,.4711,-1.8534;-1.2038,-.1259,1.0445;.0311,.8018,1.3831;1.6992,1.0189,-2.9509;-1.9512,.0363,1.6284;2.7091,.2518,.4377;2.6126,-.7439,.5156;-.1976,-2.7604,1.293;-.5841,-1.8691,1.3408;-.7031,-3.1928,.5998;.2022,3.0577,-.4414;.7006,2.635,-1.1615;-.717,2.8188,-.6151;2.3409,-2.31,.6095;2.8738,-2.7808,1.2531;1.4001,-2.5216,.8267;-1.6511,-.1556,-.381;-.5001,-.5,-1.1364;-2.6315,-1.1054,-.5522;-2.096,1.1069,-.7747; 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 822.2022431299 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 1.952e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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AuxInfo=1/0/N:22,23,24,25,7;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.8281,1.4156,1.4506;1.6982,.8827,1.0454;.6169,2.1714,.8063;2.613,.4624,-.5106;1.4828,1.086,-2.0189;.7421,.4734,-1.858;-1.2028,-.1298,1.0404;.0315,.798,1.3836;1.6946,1.0268,-2.9524;-1.9508,.0315,1.6241;2.7057,.2494,.4326;2.6115,-.7468,.5116;-.1961,-2.7539,1.2962;-.5838,-1.8623,1.3371;-.7001,-3.1937,.6067;.2069,3.0565,-.4368;.7038,2.6314,-1.1569;-.7134,2.8237,-.6115;2.3428,-2.3111,.6151;2.8749,-2.7739,1.2644;1.4017,-2.5215,.8324;-1.65,-.1562,-.3845;-.5004,-.5017,-1.1403;-2.6327,-1.1026,-.5562;-2.0932,1.1075,-.7763; 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 822.5344254627 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 1.951e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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45.4319 45.9880 46.2856 46.5021 46.7103 47.2180 47.3462 47.4696 47.5770 47.6620 47.7867 47.8211 48.0749 48.1785 48.2533 48.3290 48.4517 48.5189 48.9803 49.0634 49.1448 49.3999 49.6816 50.2025 50.7254 51.2991 52.1099 52.4429 52.9664 53.2650 53.6165 53.9856 56.3285 56.7093 61.0360 65.4590 65.9771 67.3069 67.7423 68.2896 68.5883 68.9740 69.4072 70.1345 71.5919 72.2797 72.7108 73.4514 74.5099 75.1652 76.3683 77.0801 79.6694 83.3992 88.1616 89.1250 89.4280 270.6101 687.9825 689.4342 691.1303 692.8567 694.8214 695.8986 697.8033 890.4542 891.9426 899.9132 -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 -0.891128 0.499095 0.484695 0.457256 -0.877550 0.474421 -0.783196 0.498033 0.441019 0.452166 -0.899438 0.479887 -0.861728 0.468738 0.440169 -0.857792 0.454109 0.456433 -0.877809 0.428515 0.465383 0.720976 -0.414780 -0.364928 -0.392544 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 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-0.0000 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 0.4586 0.5798 0.5783 0.3060 0.2150 0.7100 0.6698 0.7870 0.1018 0.1112 0.1942 0.7670 0.1103 0.7480 0.5993 0.1959 0.6826 0.7870 0.1703 0.7070 0.7442 0.7966 0.6380 0.8355 1.0112 0.9354 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 16 5 22 6 7 6 9 6 13 6 21 10 11 11 18 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010508143 -857.903994191493 16.90472 -15.89478 1.00994 0.83378 -1.02390 -0.19013 5.33255 -5.40515 -0.07260 1.03024 2.61867 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;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.8298,1.4102,1.4514;1.7007,.8777,1.0418;.6178,2.1682,.8096;2.607,.4575,-.516;1.4752,1.0904,-2.0205;.7343,.4775,-1.8615;-1.2004,-.1339,1.0343;.0334,.7925,1.3817;1.6849,1.0358,-2.9548;-1.9489,.0255,1.6179;2.7023,.2453,.4271;2.6092,-.7512,.5093;-.1941,-2.7474,1.3001;-.5822,-1.8552,1.3325;-.6967,-3.1952,.6151;.2111,3.0563,-.4307;.7046,2.6302,-1.1528;-.7104,2.8282,-.6042;2.3452,-2.313,.623;2.8765,-2.7658,1.28;1.4032,-2.5212,.8397;-1.6479,-.1568,-.39;-.5008,-.5052,-1.1465;-2.6357,-1.0971,-.5621;-2.0867,1.1096,-.7802; 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 822.8452021019 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 1.948e-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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45.4407 46.0109 46.2933 46.5135 46.7194 47.2236 47.3513 47.4680 47.5743 47.6652 47.7840 47.8186 48.0733 48.1751 48.2554 48.3260 48.4508 48.5159 48.9924 49.0677 49.1597 49.4061 49.6858 50.2021 50.7163 51.3042 52.1195 52.4279 52.9686 53.2685 53.6193 53.9776 56.3081 56.7045 61.0569 65.4935 65.9996 67.3434 67.7654 68.3182 68.5982 68.9711 69.4115 70.1386 71.5951 72.3109 72.7184 73.5162 74.5326 75.2037 76.3957 77.1035 79.7295 83.4185 88.1768 89.1341 89.4312 270.6266 688.0077 689.4591 691.1458 692.8818 694.8691 695.9186 697.8299 890.4591 891.9423 899.9155 -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 -0.891514 0.499138 0.484529 0.457497 -0.877663 0.474775 -0.783085 0.497726 0.441078 0.452481 -0.899561 0.480110 -0.862557 0.469263 0.439941 -0.857949 0.454246 0.456219 -0.877704 0.428608 0.465580 0.720541 -0.414061 -0.364433 -0.393208 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 8.8915 0.5009 0.5155 0.5425 8.8777 0.5252 8.7831 0.5023 0.5589 0.5475 8.8996 0.5199 8.8626 0.5307 0.5601 8.8579 0.5458 0.5438 8.8777 0.5714 0.5344 4.2795 9.4141 9.3644 9.3932 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 -0.8915 0.4991 0.4845 0.4575 -0.8777 0.4748 -0.7831 0.4977 0.4411 0.4525 -0.8996 0.4801 -0.8626 0.4693 0.4399 -0.8579 0.4542 0.4562 -0.8777 0.4286 0.4656 0.7205 -0.4141 -0.3644 -0.3932 1.6944 0.7649 0.7945 0.8044 1.6836 0.7903 1.8656 0.7793 0.7893 0.7742 1.6725 0.7977 1.6903 0.7969 0.7894 1.7141 0.8089 0.7937 1.6629 0.7971 0.8096 3.6303 0.9928 1.0477 1.0179 1.6944 0.7649 0.7945 0.8044 1.6836 0.7903 1.8656 0.7793 0.7893 0.7742 1.6725 0.7977 1.6903 0.7969 0.7894 1.7141 0.8089 0.7937 1.6629 0.7971 0.8096 3.6303 0.9928 1.0477 1.0179 -0.0000 -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 0.4571 0.5798 0.5791 0.3070 0.2151 0.7098 0.6691 0.7870 0.1025 0.1114 0.1935 0.7668 0.1119 0.7477 0.5979 0.1970 0.6806 0.7872 0.1708 0.7063 0.7445 0.7965 0.6372 0.8364 1.0121 0.9345 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 16 5 22 6 7 6 9 6 13 6 21 10 11 11 18 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010517689 -857.903998408092 16.88911 -15.88177 1.00734 0.83238 -1.02474 -0.19235 5.37964 -5.44913 -0.06948 1.02789 2.61270 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;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.8315,1.4089,1.4509;1.7017,.8733,1.0403;.6214,2.1684,.8102;2.6069,.4552,-.5175;1.4725,1.0916,-2.0214;.7316,.4791,-1.8615;-1.1996,-.1345,1.0311;.0334,.7932,1.3794;1.6785,1.0388,-2.9566;-1.9478,.0231,1.6152;2.7022,.2429,.4256;2.61,-.754,.5082;-.1926,-2.7465,1.3019;-.5818,-1.8546,1.3305;-.6949,-3.1976,.6188;.2104,3.0586,-.4276;.7033,2.6328,-1.1502;-.7109,2.8288,-.6;2.3464,-2.3136,.6279;2.8777,-2.7635,1.2868;1.4043,-2.5218,.8444;-1.648,-.1564,-.3934;-.5021,-.5067,-1.1505;-2.6387,-1.0941,-.5653;-2.084,1.1116,-.783; 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 822.7279621189 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 1.947e-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 0.006 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 179.80200959999996 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45.4397 46.0085 46.2919 46.5156 46.7210 47.2228 47.3443 47.4676 47.5722 47.6678 47.7843 47.8193 48.0656 48.1698 48.2536 48.3211 48.4513 48.5134 48.9924 49.0669 49.1524 49.4104 49.6865 50.1951 50.7115 51.3122 52.1195 52.4153 52.9674 53.2641 53.6177 53.9686 56.2842 56.6990 61.0392 65.4889 65.9928 67.3403 67.7693 68.3270 68.6003 68.9740 69.4129 70.1325 71.5932 72.2982 72.7242 73.5148 74.5697 75.2191 76.4012 77.1060 79.7308 83.4080 88.1742 89.1320 89.4183 270.6125 688.0178 689.4682 691.1441 692.8877 694.8785 695.9206 697.8353 890.4544 891.9300 899.9045 -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 -0.891867 0.499152 0.484400 0.457578 -0.877839 0.474757 -0.783182 0.497581 0.440988 0.452466 -0.899348 0.480356 -0.862723 0.469369 0.439885 -0.857858 0.454067 0.456207 -0.877825 0.428704 0.465776 0.721275 -0.413885 -0.364537 -0.393498 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 8.8919 0.5008 0.5156 0.5424 8.8778 0.5252 8.7832 0.5024 0.5590 0.5475 8.8993 0.5196 8.8627 0.5306 0.5601 8.8579 0.5459 0.5438 8.8778 0.5713 0.5342 4.2787 9.4139 9.3645 9.3935 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 -0.8919 0.4992 0.4844 0.4576 -0.8778 0.4748 -0.7832 0.4976 0.4410 0.4525 -0.8993 0.4804 -0.8627 0.4694 0.4399 -0.8579 0.4541 0.4562 -0.8778 0.4287 0.4658 0.7213 -0.4139 -0.3645 -0.3935 1.6940 0.7646 0.7946 0.8043 1.6832 0.7904 1.8656 0.7793 0.7894 0.7742 1.6728 0.7974 1.6901 0.7968 0.7894 1.7142 0.8090 0.7938 1.6628 0.7970 0.8094 3.6293 0.9932 1.0477 1.0176 1.6940 0.7646 0.7946 0.8043 1.6832 0.7904 1.8656 0.7793 0.7894 0.7742 1.6728 0.7974 1.6901 0.7968 0.7894 1.7142 0.8090 0.7938 1.6628 0.7970 0.8094 3.6293 0.9932 1.0477 1.0176 -0.0000 -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 0.4561 0.5799 0.5793 0.3077 0.2151 0.7099 0.6690 0.7871 0.1023 0.1116 0.1933 0.7668 0.1122 0.7474 0.5973 0.1974 0.6802 0.7873 0.1710 0.7066 0.7443 0.7964 0.6368 0.8365 1.0120 0.9339 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 16 5 22 6 7 6 9 6 13 6 21 10 11 11 18 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010515756 -857.904000287427 16.89095 -15.88254 1.00840 0.82244 -1.02297 -0.20053 5.40845 -5.47407 -0.06562 1.03024 2.61866 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;1,11,2;5;13;16;19/E:(2,3,4);(1,2);;;;/CRV:1.4;1.3,2.3,3.2;;;;/rA:25nO3H2HHOHOHHHO3HOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s2s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.8315,1.4089,1.4509;1.7017,.8733,1.0403;.6214,2.1684,.8102;2.6069,.4552,-.5175;1.4725,1.0916,-2.0214;.7316,.4791,-1.8615;-1.1996,-.1345,1.0311;.0334,.7932,1.3794;1.6785,1.0388,-2.9566;-1.9478,.0231,1.6152;2.7022,.2429,.4256;2.61,-.754,.5082;-.1926,-2.7465,1.3019;-.5818,-1.8546,1.3305;-.6949,-3.1976,.6188;.2104,3.0586,-.4276;.7033,2.6328,-1.1502;-.7109,2.8288,-.6;2.3464,-2.3136,.6279;2.8777,-2.7635,1.2868;1.4043,-2.5218,.8444;-1.648,-.1564,-.3934;-.5021,-.5067,-1.1505;-2.6387,-1.0941,-.5653;-2.084,1.1116,-.783; 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 822.7279621189 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 1.947e-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 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