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:.7847,1.2904,1.3981;1.6119,.8186,.9536;.5598,2.1123,.8128;2.4876,.1617,-.6424;.7302,1.7879,-2.3918;.3544,.9416,-2.1177;-1.1524,-.3675,.986;.0087,.6492,1.2853;1.6821,1.6441,-2.3708;-1.8666,-.2003,1.6123;2.7089,.1562,.2966;2.6793,-.8042,.5668;-.0076,-2.883,1.5806;-.4241,-2.0117,1.4459;-.3162,-3.4072,.8333;.2425,3.2183,-.1439;-.7122,3.3472,-.1048;.4029,2.7737,-1.0118;2.6075,-2.3644,1.0662;1.6613,-2.5685,1.252;3.033,-2.3811,1.9305;-1.6237,-.4096,-.4049;-2.5926,-1.3993,-.5808;-2.1559,.8249,-.8021;-.5032,-.7062,-1.2066; 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 801.6260418445 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 1.992e-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 0.017 sec Total time needed 0.028 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:.7847,1.2904,1.3981;1.6119,.8186,.9536;.5598,2.1123,.8128;2.4876,.1617,-.6424;.7302,1.7879,-2.3918;.3544,.9416,-2.1177;-1.1524,-.3675,.986;.0087,.6492,1.2853;1.6821,1.6441,-2.3708;-1.8666,-.2003,1.6123;2.7089,.1562,.2966;2.6793,-.8042,.5668;-.0076,-2.883,1.5806;-.4241,-2.0117,1.4459;-.3162,-3.4072,.8333;.2425,3.2183,-.1439;-.7122,3.3472,-.1048;.4029,2.7737,-1.0118;2.6075,-2.3644,1.0662;1.6613,-2.5685,1.252;3.033,-2.3811,1.9305;-1.6237,-.4096,-.4049;-2.5926,-1.3993,-.5808;-2.1559,.8249,-.8021;-.5032,-.7062,-1.2066; 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 1774 GEPOL Volume 1160.4006 GEPOL Surface-area 869.6427 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02235137 801.62604184 -1659.64839322 -2785.94233072 1126.29393751 -0.08151398 -1710.72708710 852.70473572 2.00623617 51.000040861830 51.000040861830 102.000081723660 -54.241041067375 -4.635484320757 -58.876525388132 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 -681.5284 -681.3060 -681.2932 -531.4399 -530.6049 -530.5685 -530.5517 -530.4406 -530.2622 -530.1915 -191.8287 -35.3747 -34.1152 -33.9880 -31.9419 -30.7155 -30.5765 -30.3689 -30.2592 -29.9709 -29.8348 -17.2528 -17.1011 -17.0599 -16.3022 -16.2742 -16.1830 -16.0173 -15.9378 -15.7480 -14.9919 -14.9039 -13.6326 -13.2613 -13.0109 -12.7732 -12.7016 -12.5436 -12.5194 -12.2562 -11.9917 -11.8112 -11.7458 -11.2909 -11.0618 -10.5808 -10.4292 -10.3267 -10.1909 -10.1063 -10.0888 2.6324 3.6935 4.1592 4.7441 5.0436 5.8802 6.1858 7.0244 7.3229 7.7505 8.1386 8.3824 8.5744 9.0647 9.5330 9.7973 10.3103 10.9075 12.3453 13.2151 13.9238 15.2433 21.0111 21.3373 22.5464 23.2080 23.4633 23.7642 24.2002 24.5863 25.0878 25.1531 25.5436 25.7940 26.4787 26.5575 27.0575 27.3378 27.6465 28.1578 28.4123 28.7649 29.2680 29.5041 30.0397 30.8440 31.1666 31.5049 31.6827 31.8248 31.9805 32.2188 32.5653 32.7857 32.8619 33.0435 33.5857 33.9036 34.2755 34.3887 34.6250 35.3054 35.4757 35.6812 36.3030 36.6727 36.9652 37.2840 37.7274 38.0194 39.6142 40.0277 41.4488 41.6422 45.4421 46.3727 46.5126 46.8214 46.9776 47.5942 47.7964 47.9088 47.9265 48.0636 48.0807 48.2484 48.4218 48.4525 48.5409 48.6551 48.7239 48.8335 48.9258 49.2364 49.2592 49.3929 49.6243 50.0676 50.3062 51.3606 51.8752 52.3891 52.5967 53.5423 53.7311 54.3104 56.0874 56.6728 62.2660 65.9795 66.5023 67.2912 67.3671 68.1154 68.5696 68.7286 68.8921 70.6791 72.6492 73.1175 73.4785 74.0299 74.4725 74.9234 75.9375 78.1308 79.4283 84.2557 87.6920 89.0193 89.1229 270.5340 688.7942 689.2036 691.2207 694.6622 695.2932 695.9857 698.5157 890.4793 891.4808 899.4027 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 -0.906688 0.506362 0.502874 0.473118 -0.887144 0.471427 -0.776410 0.519377 0.475041 0.487598 -0.910217 0.480085 -0.905940 0.478603 0.464804 -0.898415 0.474618 0.474466 -0.912065 0.465145 0.463302 0.697425 -0.404646 -0.413720 -0.418997 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 8.9067 0.4936 0.4971 0.5269 8.8871 0.5286 8.7764 0.4806 0.5250 0.5124 8.9102 0.5199 8.9059 0.5214 0.5352 8.8984 0.5254 0.5255 8.9121 0.5349 0.5367 4.3026 9.4046 9.4137 9.4190 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 -0.9067 0.5064 0.5029 0.4731 -0.8871 0.4714 -0.7764 0.5194 0.4750 0.4876 -0.9102 0.4801 -0.9059 0.4786 0.4648 -0.8984 0.4746 0.4745 -0.9121 0.4651 0.4633 0.6974 -0.4046 -0.4137 -0.4190 1.6829 0.7666 0.7745 0.7669 1.6686 0.7864 1.8881 0.7566 0.7604 0.7433 1.6578 0.7971 1.6468 0.7894 0.7685 1.6749 0.7618 0.7999 1.6384 0.8103 0.7691 3.6733 0.9946 0.9838 0.9815 1.6829 0.7666 0.7745 0.7669 1.6686 0.7864 1.8881 0.7566 0.7604 0.7433 1.6578 0.7971 1.6468 0.7894 0.7685 1.6749 0.7618 0.7999 1.6384 0.8103 0.7691 3.6733 0.9946 0.9838 0.9815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5117 0.5361 0.5610 0.2546 0.2377 0.7513 0.7153 0.7586 0.1576 0.1901 0.7357 0.1102 0.8063 0.6102 0.1859 0.6746 0.7689 0.1595 0.7575 0.6408 0.6504 0.7706 0.9629 0.9419 0.8766 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 13 6 21 10 11 11 18 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010030947 -857.949339918639 17.22615 -15.45365 1.77250 3.23168 -2.64378 0.58790 7.13810 -5.98062 1.15748 2.19708 5.58452 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:.7825,1.2893,1.3967;1.6094,.8172,.9518;.5569,2.1114,.8121;2.4847,.1602,-.6436;.7325,1.7899,-2.3917;.3554,.9438,-2.1189;-1.1543,-.3689,.9873;.0062,.6475,1.2857;1.684,1.6433,-2.37;-1.8695,-.202,1.6126;2.7069,.1555,.2951;2.6805,-.8048,.5669;-.0047,-2.8792,1.5814;-.4246,-2.0108,1.441;-.3162,-3.4106,.8414;.2433,3.2192,-.1434;-.7114,3.3493,-.1064;.4051,2.7755,-1.0115;2.6079,-2.3642,1.0654;1.6617,-2.5665,1.252;3.035,-2.3837,1.928;-1.6231,-.4089,-.4038;-2.5913,-1.4,-.5821;-2.1552,.8255,-.7997;-.5013,-.7046,-1.2041; 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 801.7949097587 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 1.988e-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 0.010 sec Total time needed 0.022 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:.7825,1.2893,1.3967;1.6094,.8172,.9518;.5569,2.1114,.8121;2.4847,.1602,-.6436;.7325,1.7899,-2.3917;.3554,.9438,-2.1189;-1.1543,-.3689,.9873;.0062,.6475,1.2857;1.684,1.6433,-2.37;-1.8695,-.202,1.6126;2.7069,.1555,.2951;2.6805,-.8048,.5669;-.0047,-2.8792,1.5814;-.4246,-2.0108,1.441;-.3162,-3.4106,.8414;.2433,3.2192,-.1434;-.7114,3.3493,-.1064;.4051,2.7755,-1.0115;2.6079,-2.3642,1.0654;1.6617,-2.5665,1.252;3.035,-2.3837,1.928;-1.6231,-.4089,-.4038;-2.5913,-1.4,-.5821;-2.1552,.8255,-.7997;-.5013,-.7046,-1.2041; 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 1772 GEPOL Volume 1160.2484 GEPOL Surface-area 869.2833 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02240436 801.79490976 -1659.81731412 -2786.28561990 1126.46830578 -0.08134535 -1710.73237579 852.70997143 2.00623006 51.000041614410 51.000041614410 102.000083228820 -54.241674265521 -4.635597241905 -58.877271507426 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 -681.5249 -681.3018 -681.2978 -531.4384 -530.5981 -530.5612 -530.5574 -530.4501 -530.2636 -530.1913 -191.8302 -35.3738 -34.1130 -33.9898 -31.9381 -30.7151 -30.5774 -30.3770 -30.2600 -29.9755 -29.8406 -17.2536 -17.1046 -17.0587 -16.3030 -16.2716 -16.1803 -16.0266 -15.9497 -15.7486 -14.9928 -14.9040 -13.6305 -13.2652 -13.0118 -12.7742 -12.7010 -12.5432 -12.5190 -12.2573 -11.9888 -11.8096 -11.7462 -11.2914 -11.0647 -10.5796 -10.4276 -10.3273 -10.1948 -10.1095 -10.0905 2.6333 3.6980 4.1611 4.7458 5.0473 5.8801 6.1843 7.0259 7.3208 7.7664 8.1345 8.3885 8.5744 9.0701 9.5464 9.8043 10.3150 10.9154 12.3499 13.2202 13.9124 15.2445 21.0132 21.3380 22.5494 23.2042 23.4604 23.7570 24.1929 24.5861 25.0887 25.1499 25.5410 25.7962 26.4793 26.5564 27.0619 27.3409 27.6449 28.1586 28.4165 28.7645 29.2681 29.4976 30.0346 30.8441 31.1702 31.5056 31.6884 31.8250 31.9877 32.2229 32.5746 32.7833 32.8593 33.0388 33.5958 33.9041 34.2762 34.3912 34.6286 35.3027 35.4918 35.6816 36.3055 36.6704 36.9627 37.2794 37.7235 38.0202 39.6176 40.0282 41.4458 41.6435 45.4550 46.3587 46.5100 46.8205 46.9846 47.5938 47.7980 47.9058 47.9283 48.0634 48.0812 48.2485 48.4204 48.4523 48.5350 48.6535 48.7198 48.8397 48.9295 49.2249 49.2581 49.3974 49.6310 50.0813 50.3038 51.3556 51.8789 52.3871 52.5968 53.5405 53.7261 54.3090 56.1145 56.6749 62.2741 65.9896 66.4980 67.2970 67.3846 68.1356 68.5737 68.7645 68.9066 70.6876 72.6544 73.1098 73.4899 74.0616 74.4732 74.9806 75.9697 78.1306 79.4398 84.2601 87.7004 89.0111 89.1190 270.5356 688.8121 689.2043 691.2280 694.6888 695.2989 695.9949 698.5226 890.4857 891.4752 899.4150 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 -0.906821 0.506358 0.502885 0.473095 -0.887070 0.471398 -0.776227 0.519469 0.475070 0.487708 -0.910264 0.480111 -0.906109 0.478889 0.464685 -0.898380 0.474602 0.474441 -0.912227 0.465280 0.463251 0.697302 -0.405149 -0.413323 -0.418973 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 8.9068 0.4936 0.4971 0.5269 8.8871 0.5286 8.7762 0.4805 0.5249 0.5123 8.9103 0.5199 8.9061 0.5211 0.5353 8.8984 0.5254 0.5256 8.9122 0.5347 0.5367 4.3027 9.4051 9.4133 9.4190 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 -0.9068 0.5064 0.5029 0.4731 -0.8871 0.4714 -0.7762 0.5195 0.4751 0.4877 -0.9103 0.4801 -0.9061 0.4789 0.4647 -0.8984 0.4746 0.4744 -0.9122 0.4653 0.4633 0.6973 -0.4051 -0.4133 -0.4190 1.6826 0.7666 0.7745 0.7669 1.6687 0.7864 1.8884 0.7565 0.7604 0.7432 1.6578 0.7971 1.6467 0.7892 0.7686 1.6750 0.7618 0.7999 1.6382 0.8102 0.7692 3.6734 0.9939 0.9844 0.9815 1.6826 0.7666 0.7745 0.7669 1.6687 0.7864 1.8884 0.7565 0.7604 0.7432 1.6578 0.7971 1.6467 0.7892 0.7686 1.6750 0.7618 0.7999 1.6382 0.8102 0.7692 3.6734 0.9939 0.9844 0.9815 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5116 0.5361 0.5608 0.2547 0.2377 0.7512 0.7155 0.7586 0.1575 0.1902 0.7356 0.1105 0.8063 0.6100 0.1860 0.6741 0.7690 0.1598 0.7575 0.6409 0.6501 0.7706 0.9622 0.9425 0.8767 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 13 6 21 10 11 11 18 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010034317 -857.949357181606 17.21318 -15.45012 1.76306 3.21975 -2.64290 0.57685 7.12738 -5.97328 1.15410 2.18474 5.55316 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:.7825,1.2893,1.3967;1.6094,.8172,.9518;.5569,2.1114,.8121;2.4847,.1602,-.6436;.7325,1.7899,-2.3917;.3554,.9438,-2.1189;-1.1543,-.3689,.9873;.0062,.6475,1.2857;1.684,1.6433,-2.37;-1.8695,-.202,1.6126;2.7069,.1555,.2951;2.6805,-.8048,.5669;-.0047,-2.8792,1.5814;-.4246,-2.0108,1.441;-.3162,-3.4106,.8414;.2433,3.2192,-.1434;-.7114,3.3493,-.1064;.4051,2.7755,-1.0115;2.6079,-2.3642,1.0654;1.6617,-2.5665,1.252;3.035,-2.3837,1.928;-1.6231,-.4089,-.4038;-2.5913,-1.4,-.5821;-2.1552,.8255,-.7997;-.5013,-.7046,-1.2041; 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 801.7949097587 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 1.988e-02 Time for diagonalization 0.009 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 0.019 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:.7825,1.2893,1.3967;1.6094,.8172,.9518;.5569,2.1114,.8121;2.4847,.1602,-.6436;.7325,1.7899,-2.3917;.3554,.9438,-2.1189;-1.1543,-.3689,.9873;.0062,.6475,1.2857;1.684,1.6433,-2.37;-1.8695,-.202,1.6126;2.7069,.1555,.2951;2.6805,-.8048,.5669;-.0047,-2.8792,1.5814;-.4246,-2.0108,1.441;-.3162,-3.4106,.8414;.2433,3.2192,-.1434;-.7114,3.3493,-.1064;.4051,2.7755,-1.0115;2.6079,-2.3642,1.0654;1.6617,-2.5665,1.252;3.035,-2.3837,1.928;-1.6231,-.4089,-.4038;-2.5913,-1.4,-.5821;-2.1552,.8255,-.7997;-.5013,-.7046,-1.2041; 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 1772 GEPOL Volume 1160.2484 GEPOL Surface-area 869.2833 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02236959 801.79490976 -1659.81727935 -2786.28446776 1126.46718841 -0.08137284 -1710.73143306 852.70906346 2.00623109 51.000041612124 51.000041612124 102.000083224248 -54.241786475601 -4.635602499216 -58.877388974817 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 -681.5290 -681.3085 -681.2948 -531.4391 -530.6052 -530.5657 -530.5540 -530.4397 -530.2528 -530.1789 -191.8276 -35.3743 -34.1142 -33.9901 -31.9387 -30.7157 -30.5766 -30.3737 -30.2602 -29.9729 -29.8363 -17.2528 -17.1045 -17.0592 -16.3039 -16.2734 -16.1793 -16.0235 -15.9463 -15.7475 -14.9928 -14.9041 -13.6305 -13.2635 -13.0121 -12.7734 -12.7017 -12.5426 -12.5192 -12.2576 -11.9872 -11.8104 -11.7453 -11.2922 -11.0628 -10.5808 -10.4288 -10.3273 -10.1915 -10.1055 -10.0870 2.6333 3.6992 4.1613 4.7465 5.0489 5.8806 6.1846 7.0256 7.3209 7.7676 8.1351 8.3893 8.5744 9.0706 9.5474 9.8043 10.3148 10.9162 12.3519 13.2214 13.9131 15.2454 21.0128 21.3377 22.5493 23.2054 23.4610 23.7573 24.1935 24.5858 25.0891 25.1504 25.5430 25.7964 26.4791 26.5566 27.0628 27.3418 27.6458 28.1595 28.4165 28.7652 29.2704 29.4981 30.0348 30.8445 31.1712 31.5056 31.6895 31.8256 31.9886 32.2248 32.5755 32.7837 32.8592 33.0393 33.5975 33.9043 34.2758 34.3911 34.6282 35.3022 35.4917 35.6816 36.3061 36.6705 36.9627 37.2799 37.7237 38.0204 39.6182 40.0293 41.4465 41.6432 45.4555 46.3591 46.5099 46.8206 46.9848 47.5958 47.7977 47.9057 47.9285 48.0645 48.0806 48.2486 48.4230 48.4520 48.5380 48.6546 48.7227 48.8408 48.9291 49.2248 49.2604 49.3986 49.6313 50.0826 50.3045 51.3569 51.8796 52.3876 52.5971 53.5410 53.7266 54.3097 56.1153 56.6757 62.2764 65.9907 66.4987 67.2987 67.3862 68.1366 68.5729 68.7670 68.9072 70.6890 72.6558 73.1105 73.4905 74.0638 74.4724 74.9831 75.9698 78.1305 79.4392 84.2624 87.7008 89.0113 89.1197 270.5379 688.8159 689.2070 691.2320 694.6937 695.3033 695.9976 698.5215 890.4835 891.4727 899.4130 -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 -0.906864 0.506343 0.502882 0.473103 -0.887012 0.471376 -0.776184 0.519498 0.475054 0.487717 -0.910339 0.480147 -0.906141 0.478935 0.464673 -0.898413 0.474616 0.474465 -0.912209 0.465305 0.463225 0.697341 -0.405313 -0.413214 -0.418992 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 8.9069 0.4937 0.4971 0.5269 8.8870 0.5286 8.7762 0.4805 0.5249 0.5123 8.9103 0.5199 8.9061 0.5211 0.5353 8.8984 0.5254 0.5255 8.9122 0.5347 0.5368 4.3027 9.4053 9.4132 9.4190 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 -0.9069 0.5063 0.5029 0.4731 -0.8870 0.4714 -0.7762 0.5195 0.4751 0.4877 -0.9103 0.4801 -0.9061 0.4789 0.4647 -0.8984 0.4746 0.4745 -0.9122 0.4653 0.4632 0.6973 -0.4053 -0.4132 -0.4190 1.6825 0.7666 0.7745 0.7669 1.6688 0.7864 1.8884 0.7564 0.7604 0.7432 1.6577 0.7971 1.6466 0.7892 0.7686 1.6749 0.7618 0.7999 1.6382 0.8102 0.7692 3.6734 0.9937 0.9846 0.9814 1.6825 0.7666 0.7745 0.7669 1.6688 0.7864 1.8884 0.7564 0.7604 0.7432 1.6577 0.7971 1.6466 0.7892 0.7686 1.6749 0.7618 0.7999 1.6382 0.8102 0.7692 3.6734 0.9937 0.9846 0.9814 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5116 0.5361 0.5607 0.2547 0.2377 0.7512 0.7155 0.7586 0.1575 0.1903 0.7356 0.1106 0.8062 0.6099 0.1861 0.6740 0.7691 0.1598 0.7575 0.6409 0.6500 0.7707 0.9620 0.9426 0.8767 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 13 6 21 10 11 11 18 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010034317 -857.949322412433 17.21318 -15.45021 1.76297 3.21975 -2.64254 0.57721 7.12738 -5.97324 1.15415 2.18479 5.55329