Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.6062,.9152,.8247;2.4202,.3013,.6716;1.5543,1.5978,.0447;2.8932,-1.5395,.3071;-1.1421,3.3262,-.8824;-1.5366,2.4485,-.7712;-.3357,-.6975,.4958;.7858,.305,.7411;-1.2145,3.7315,-.0118;-.8713,-.8706,1.308;3.4757,-.7483,.4273;3.9398,-.899,1.2579;-1.9283,-1.1789,2.6162;-2.3987,-1.9651,2.3173;-2.5791,-.4739,2.5324;1.4207,2.5471,-1.0819;1.4438,2.0027,-1.8781;.4895,2.8822,-1.0334;1.6297,-2.6852,.1331;.8781,-2.0799,.281;1.5871,-2.8897,-.8066;-1.1684,-.4658,-.6755;-2.0264,.6502,-.4691;-.3433,-.1944,-1.7696;-1.9729,-1.5753,-.9622; 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 796.4917531560 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.889e-02 Time for diagonalization 0.012 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 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.6062,.9152,.8247;2.4202,.3013,.6716;1.5543,1.5978,.0447;2.8932,-1.5395,.3071;-1.1421,3.3262,-.8824;-1.5366,2.4485,-.7712;-.3357,-.6975,.4958;.7858,.305,.7411;-1.2145,3.7315,-.0118;-.8713,-.8706,1.308;3.4757,-.7483,.4273;3.9398,-.899,1.2579;-1.9283,-1.1789,2.6162;-2.3987,-1.9651,2.3173;-2.5791,-.4739,2.5324;1.4207,2.5471,-1.0819;1.4438,2.0027,-1.8781;.4895,2.8822,-1.0334;1.6297,-2.6852,.1331;.8781,-2.0799,.281;1.5871,-2.8897,-.8066;-1.1684,-.4658,-.6755;-2.0264,.6502,-.4691;-.3433,-.1944,-1.7696;-1.9729,-1.5753,-.9622; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1763 GEPOL Volume 1160.0941 GEPOL Surface-area 867.2291 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02195346 796.49175316 -1654.51370662 -2776.85448712 1122.34078050 -0.07489357 -1710.73437948 852.71242602 2.00622663 50.999929430506 50.999929430506 101.999858861013 -54.242426205049 -4.636484451232 -58.878910656282 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4810 -681.2822 -681.2263 -531.4164 -530.6554 -530.5788 -530.5327 -530.4701 -530.2854 -530.0687 -191.7205 -35.3114 -34.0354 -33.9519 -31.8992 -30.7010 -30.6506 -30.5180 -30.1908 -30.1181 -29.6052 -17.2156 -17.0824 -17.0047 -16.2724 -16.2514 -16.2424 -16.2022 -15.9872 -15.6538 -14.9489 -14.7914 -13.6853 -13.1543 -12.9938 -12.7781 -12.6597 -12.5460 -12.4378 -12.2759 -12.1185 -11.7500 -11.6512 -11.2436 -11.0268 -10.6328 -10.3789 -10.3127 -10.2704 -10.1491 -9.9726 3.1830 3.7312 3.9066 4.8752 4.9436 5.9960 6.1245 6.5511 7.1734 7.7948 7.8578 8.3015 8.5632 9.0444 9.5104 9.9011 10.2903 10.9902 12.7179 13.1697 13.9149 15.1832 21.0979 21.8125 22.5375 23.2122 23.5921 23.9037 24.3432 24.6178 24.9324 25.1288 25.3430 25.9418 26.2064 26.5724 26.6996 27.2262 27.4039 27.8313 28.0031 28.8819 29.1813 29.8479 30.1164 31.0114 31.2118 31.4607 31.6017 31.6784 31.9998 32.1491 32.3419 32.7984 32.8424 33.1005 33.4782 33.7177 34.0320 34.5954 34.7655 34.9241 35.3288 35.7865 36.3807 36.6806 37.0852 37.5198 37.8702 38.3976 39.9969 40.6023 41.2344 42.1930 45.3750 46.3845 46.6639 46.8470 47.1825 47.4703 47.7344 47.8657 47.8885 48.0041 48.0795 48.2431 48.2802 48.3590 48.4001 48.6964 48.8334 48.9270 49.0326 49.1365 49.3155 49.3389 49.7331 49.9376 50.4140 51.3458 51.7271 52.6437 53.4868 53.6015 54.1084 55.0424 56.0645 57.0052 62.9375 64.9068 66.3615 67.2295 67.7227 67.9731 68.3900 68.7036 69.4332 70.9005 72.5583 73.0982 73.5343 73.9362 74.4224 74.9540 76.0644 78.4533 78.8855 84.8784 87.4963 89.1041 89.3082 270.8063 688.1815 689.2386 690.7125 693.8542 695.0559 696.9763 698.6773 890.5447 891.3555 899.2464 -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 -0.911133 0.500823 0.508496 0.472000 -0.893372 0.472725 -0.814751 0.521516 0.469924 0.495053 -0.901516 0.474113 -0.864219 0.475112 0.475343 -0.901421 0.472974 0.476566 -0.906874 0.477955 0.465064 0.681051 -0.423991 -0.412118 -0.409321 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 8.9111 0.4992 0.4915 0.5280 8.8934 0.5273 8.8148 0.4785 0.5301 0.5049 8.9015 0.5259 8.8642 0.5249 0.5247 8.9014 0.5270 0.5234 8.9069 0.5220 0.5349 4.3189 9.4240 9.4121 9.4093 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 -0.9111 0.5008 0.5085 0.4720 -0.8934 0.4727 -0.8148 0.5215 0.4699 0.4951 -0.9015 0.4741 -0.8642 0.4751 0.4753 -0.9014 0.4730 0.4766 -0.9069 0.4780 0.4651 0.6811 -0.4240 -0.4121 -0.4093 1.6742 0.7776 0.7675 0.8030 1.6623 0.7912 1.8464 0.7530 0.7638 0.7722 1.6680 0.7603 1.6978 0.7590 0.7590 1.6715 0.7644 0.7987 1.6459 0.7909 0.7682 3.6943 0.9832 0.9821 0.9872 1.6742 0.7776 0.7675 0.8030 1.6623 0.7912 1.8464 0.7530 0.7638 0.7722 1.6680 0.7603 1.6978 0.7590 0.7590 1.6715 0.7644 0.7987 1.6459 0.7909 0.7682 3.6943 0.9832 0.9821 0.9872 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5399 0.5250 0.5383 0.2367 0.2416 0.6369 0.1652 0.6983 0.7659 0.1677 0.2079 0.6164 0.1135 0.8459 0.1497 0.7604 0.7589 0.7584 0.7569 0.6310 0.6711 0.7695 0.8564 0.9384 0.9557 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 19 6 21 9 12 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009662528 -857.947399780020 12.51471 -11.69989 0.81482 3.80883 -3.57087 0.23796 9.29785 -7.17781 2.12004 2.28366 5.80461 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.6045,.9141,.8246;2.4193,.3009,.6711;1.5546,1.5985,.0462;2.8953,-1.5383,.3038;-1.1395,3.325,-.8821;-1.5348,2.4479,-.7714;-.3371,-.6974,.4913;.7843,.3045,.7363;-1.2154,3.7309,-.0122;-.8719,-.8708,1.3032;3.4764,-.7466,.4301;3.9356,-.8999,1.2636;-1.9242,-1.178,2.6154;-2.3982,-1.9652,2.3259;-2.5761,-.4726,2.5377;1.4232,2.5497,-1.0794;1.4464,2.0068,-1.8759;.4918,2.8842,-1.0319;1.6309,-2.6864,.1351;.8782,-2.0807,.2772;1.5937,-2.8933,-.8043;-1.1722,-.4667,-.6787;-2.0293,.6503,-.4709;-.3506,-.1962,-1.7759;-1.9782,-1.5763,-.9623; 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 796.2056178438 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.887e-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 0.015 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.6045,.9141,.8246;2.4193,.3009,.6711;1.5546,1.5985,.0462;2.8953,-1.5383,.3038;-1.1395,3.325,-.8821;-1.5348,2.4479,-.7714;-.3371,-.6974,.4913;.7843,.3045,.7363;-1.2154,3.7309,-.0122;-.8719,-.8708,1.3032;3.4764,-.7466,.4301;3.9356,-.8999,1.2636;-1.9242,-1.178,2.6154;-2.3982,-1.9652,2.3259;-2.5761,-.4726,2.5377;1.4232,2.5497,-1.0794;1.4464,2.0068,-1.8759;.4918,2.8842,-1.0319;1.6309,-2.6864,.1351;.8782,-2.0807,.2772;1.5937,-2.8933,-.8043;-1.1722,-.4667,-.6787;-2.0293,.6503,-.4709;-.3506,-.1962,-1.7759;-1.9782,-1.5763,-.9623; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1763 GEPOL Volume 1160.2189 GEPOL Surface-area 867.7957 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02190469 796.20561784 -1654.22752253 -2776.29322371 1122.06570117 -0.07501728 -1710.73241735 852.71051266 2.00622883 50.999930050067 50.999930050067 101.999860100134 -54.242242085232 -4.636424927991 -58.878667013223 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4777 -681.2842 -681.2246 -531.4186 -530.6526 -530.5825 -530.5308 -530.4718 -530.2836 -530.0691 -191.7236 -35.3081 -34.0323 -33.9504 -31.8998 -30.7036 -30.6469 -30.5156 -30.1944 -30.1167 -29.6087 -17.2139 -17.0821 -17.0046 -16.2694 -16.2514 -16.2383 -16.2011 -15.9865 -15.6529 -14.9463 -14.7898 -13.6867 -13.1586 -12.9965 -12.7766 -12.6569 -12.5462 -12.4334 -12.2765 -12.1186 -11.7494 -11.6513 -11.2430 -11.0268 -10.6339 -10.3798 -10.3131 -10.2711 -10.1474 -9.9738 3.1829 3.7315 3.9046 4.8738 4.9450 5.9969 6.1237 6.5529 7.1671 7.7959 7.8531 8.2916 8.5614 9.0424 9.5053 9.9079 10.2908 10.9951 12.7148 13.1603 13.9120 15.1760 21.0985 21.8044 22.5329 23.2160 23.5920 23.9022 24.3502 24.6236 24.9300 25.1308 25.3542 25.9414 26.2045 26.5758 26.6949 27.2260 27.4077 27.8380 28.0079 28.8864 29.1767 29.8502 30.1165 31.0137 31.2156 31.4541 31.5950 31.6828 32.0039 32.1547 32.3363 32.7857 32.8373 33.0831 33.4756 33.7137 34.0307 34.5934 34.7616 34.9221 35.3274 35.7872 36.3587 36.6752 37.0853 37.5172 37.8698 38.3865 39.9998 40.6019 41.2327 42.1944 45.3714 46.3799 46.6599 46.8451 47.1813 47.4742 47.7368 47.8598 47.8920 47.9998 48.0783 48.2450 48.2799 48.3588 48.3994 48.6905 48.8329 48.9241 49.0227 49.1302 49.3074 49.3357 49.7266 49.9274 50.4165 51.3402 51.7275 52.6368 53.4786 53.6001 54.1156 55.0359 56.0668 57.0011 62.9297 64.9080 66.3521 67.2188 67.7203 67.9739 68.3948 68.6537 69.4444 70.8941 72.5547 73.1078 73.5154 73.9406 74.4059 74.9709 76.0798 78.4588 78.9104 84.8688 87.4782 89.0928 89.3025 270.7889 688.1765 689.2390 690.7148 693.8505 695.0493 696.9775 698.6863 890.5319 891.3481 899.2330 -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 -0.911294 0.500818 0.508415 0.471901 -0.893397 0.472752 -0.814894 0.521560 0.469948 0.495294 -0.901199 0.474218 -0.864269 0.475069 0.475339 -0.901512 0.472906 0.476653 -0.906773 0.477847 0.464998 0.681681 -0.424384 -0.412124 -0.409553 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 8.9113 0.4992 0.4916 0.5281 8.8934 0.5272 8.8149 0.4784 0.5301 0.5047 8.9012 0.5258 8.8643 0.5249 0.5247 8.9015 0.5271 0.5233 8.9068 0.5222 0.5350 4.3183 9.4244 9.4121 9.4096 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 -0.9113 0.5008 0.5084 0.4719 -0.8934 0.4728 -0.8149 0.5216 0.4699 0.4953 -0.9012 0.4742 -0.8643 0.4751 0.4753 -0.9015 0.4729 0.4767 -0.9068 0.4778 0.4650 0.6817 -0.4244 -0.4121 -0.4096 1.6740 0.7776 0.7676 0.8031 1.6622 0.7912 1.8463 0.7530 0.7638 0.7719 1.6685 0.7602 1.6976 0.7591 0.7590 1.6714 0.7643 0.7986 1.6460 0.7910 0.7683 3.6935 0.9827 0.9822 0.9869 1.6740 0.7776 0.7676 0.8031 1.6622 0.7912 1.8463 0.7530 0.7638 0.7719 1.6685 0.7602 1.6976 0.7591 0.7590 1.6714 0.7643 0.7986 1.6460 0.7910 0.7683 3.6935 0.9827 0.9822 0.9869 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5397 0.5253 0.5382 0.2369 0.2415 0.6371 0.1650 0.6982 0.7659 0.1678 0.2079 0.6164 0.1132 0.8461 0.1495 0.7604 0.7590 0.7585 0.7571 0.6309 0.6714 0.7695 0.8558 0.9388 0.9555 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 17 6 7 6 9 6 19 6 21 9 12 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009654650 -857.947418519089 12.55272 -11.73234 0.82038 3.81475 -3.57903 0.23572 9.32349 -7.19745 2.12604 2.29099 5.82323 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.6045,.9141,.8246;2.4193,.3009,.6711;1.5546,1.5985,.0462;2.8953,-1.5383,.3038;-1.1395,3.325,-.8821;-1.5348,2.4479,-.7714;-.3371,-.6974,.4913;.7843,.3045,.7363;-1.2154,3.7309,-.0122;-.8719,-.8708,1.3032;3.4764,-.7466,.4301;3.9356,-.8999,1.2636;-1.9242,-1.178,2.6154;-2.3982,-1.9652,2.3259;-2.5761,-.4726,2.5377;1.4232,2.5497,-1.0794;1.4464,2.0068,-1.8759;.4918,2.8842,-1.0319;1.6309,-2.6864,.1351;.8782,-2.0807,.2772;1.5937,-2.8933,-.8043;-1.1722,-.4667,-.6787;-2.0293,.6503,-.4709;-.3506,-.1962,-1.7759;-1.9782,-1.5763,-.9623; 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 796.2056178438 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) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 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-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.887e-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 0.015 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.6045,.9141,.8246;2.4193,.3009,.6711;1.5546,1.5985,.0462;2.8953,-1.5383,.3038;-1.1395,3.325,-.8821;-1.5348,2.4479,-.7714;-.3371,-.6974,.4913;.7843,.3045,.7363;-1.2154,3.7309,-.0122;-.8719,-.8708,1.3032;3.4764,-.7466,.4301;3.9356,-.8999,1.2636;-1.9242,-1.178,2.6154;-2.3982,-1.9652,2.3259;-2.5761,-.4726,2.5377;1.4232,2.5497,-1.0794;1.4464,2.0068,-1.8759;.4918,2.8842,-1.0319;1.6309,-2.6864,.1351;.8782,-2.0807,.2772;1.5937,-2.8933,-.8043;-1.1722,-.4667,-.6787;-2.0293,.6503,-.4709;-.3506,-.1962,-1.7759;-1.9782,-1.5763,-.9623; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1763 GEPOL Volume 1160.2189 GEPOL Surface-area 867.7957 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02191159 796.20561784 -1654.22752943 -2776.29355732 1122.06602789 -0.07501756 -1710.73290766 852.71099607 2.00622827 50.999930049730 50.999930049730 101.999860099460 -54.242254389284 -4.636425408487 -58.878679797772 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.4790 -681.2842 -681.2256 -531.4186 -530.6540 -530.5795 -530.5344 -530.4697 -530.2866 -530.0673 -191.7242 -35.3084 -34.0326 -33.9506 -31.8997 -30.7031 -30.6473 -30.5166 -30.1935 -30.1177 -29.6084 -17.2137 -17.0822 -17.0045 -16.2695 -16.2505 -16.2389 -16.2016 -15.9872 -15.6529 -14.9465 -14.7899 -13.6869 -13.1584 -12.9967 -12.7768 -12.6572 -12.5464 -12.4337 -12.2762 -12.1192 -11.7495 -11.6514 -11.2432 -11.0267 -10.6340 -10.3798 -10.3134 -10.2704 -10.1486 -9.9734 3.1829 3.7315 3.9044 4.8732 4.9454 5.9970 6.1235 6.5529 7.1672 7.7959 7.8530 8.2911 8.5617 9.0425 9.5051 9.9078 10.2910 10.9950 12.7148 13.1601 13.9118 15.1757 21.0986 21.8047 22.5326 23.2159 23.5919 23.9020 24.3501 24.6235 24.9301 25.1313 25.3535 25.9408 26.2041 26.5759 26.6950 27.2256 27.4077 27.8383 28.0079 28.8864 29.1762 29.8501 30.1166 31.0136 31.2155 31.4541 31.5948 31.6827 32.0045 32.1546 32.3362 32.7854 32.8373 33.0824 33.4755 33.7134 34.0305 34.5936 34.7615 34.9222 35.3273 35.7870 36.3587 36.6751 37.0853 37.5172 37.8698 38.3866 39.9997 40.6018 41.2328 42.1945 45.3713 46.3798 46.6598 46.8451 47.1812 47.4740 47.7367 47.8604 47.8916 47.9999 48.0778 48.2443 48.2802 48.3583 48.3998 48.6905 48.8324 48.9244 49.0222 49.1301 49.3073 49.3355 49.7263 49.9274 50.4166 51.3403 51.7275 52.6364 53.4786 53.6003 54.1155 55.0358 56.0665 57.0010 62.9297 64.9077 66.3519 67.2187 67.7198 67.9740 68.3952 68.6530 69.4443 70.8940 72.5544 73.1075 73.5148 73.9411 74.4053 74.9715 76.0799 78.4590 78.9106 84.8689 87.4779 89.0925 89.3022 270.7883 688.1758 689.2394 690.7139 693.8501 695.0484 696.9788 698.6867 890.5311 891.3475 899.2324 -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 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