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:.9793,1.4356,-.9875;1.3878,1.7182,-.0806;1.6378,.7796,-1.4377;2.1846,1.2848,1.6777;-.3219,2.872,2.4719;-.8848,2.1195,2.2393;-1.1495,.1489,-.5281;.109,.9182,-.7816;-.6507,3.5922,1.9234;-1.159,-.5413,-1.221;1.9317,2.1096,1.2473;1.1357,2.4226,1.7477;-1.0625,-1.9629,-2.3219;-1.7607,-2.5953,-2.1236;-1.1199,-1.8112,-3.271;2.5655,-.2141,-2.0657;3.4189,-.1238,-1.6271;2.202,-1.0793,-1.7457;1.4145,-2.4443,-1.138;.5513,-2.3719,-1.5883;1.222,-2.1928,-.2282;-1.432,-.4312,.7728;-2.4242,-1.415,.6733;-.2896,-1.0048,1.3651;-1.8928,.5944,1.6332; 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 794.4449449819 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 1.980e-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:.9793,1.4356,-.9875;1.3878,1.7182,-.0806;1.6378,.7796,-1.4377;2.1846,1.2848,1.6777;-.3219,2.872,2.4719;-.8848,2.1195,2.2393;-1.1495,.1489,-.5281;.109,.9182,-.7816;-.6507,3.5922,1.9234;-1.159,-.5413,-1.221;1.9317,2.1096,1.2473;1.1357,2.4226,1.7477;-1.0625,-1.9629,-2.3219;-1.7607,-2.5953,-2.1236;-1.1199,-1.8112,-3.271;2.5655,-.2141,-2.0657;3.4189,-.1238,-1.6271;2.202,-1.0793,-1.7457;1.4145,-2.4443,-1.138;.5513,-2.3719,-1.5883;1.222,-2.1928,-.2282;-1.432,-.4312,.7728;-2.4242,-1.415,.6733;-.2896,-1.0048,1.3651;-1.8928,.5944,1.6332; 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 1752 GEPOL Volume 1154.9747 GEPOL Surface-area 858.3607 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02226671 794.44494498 -1652.46721169 -2772.82225223 1120.35504054 -0.08569462 -1710.73355500 852.71128829 2.00622834 50.999982864438 50.999982864438 101.999965728875 -54.243496557778 -4.636048728193 -58.879545285971 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 -681.4603 -681.2283 -681.2073 -531.3119 -530.9038 -530.5388 -530.4980 -530.4930 -530.3052 -529.8848 -191.6664 -35.2682 -34.0144 -33.8776 -31.7929 -30.8786 -30.6795 -30.5148 -30.1879 -30.0284 -29.6067 -17.2087 -17.0694 -16.8879 -16.4880 -16.2448 -16.2132 -16.1703 -16.0473 -15.6150 -14.8730 -14.7621 -13.6060 -13.4079 -12.9994 -12.7161 -12.6764 -12.5006 -12.3972 -12.2305 -12.0020 -11.7325 -11.6566 -11.2106 -10.9251 -10.6292 -10.4741 -10.3870 -10.2761 -10.1596 -9.8332 2.9005 3.5511 4.2486 5.0233 5.0903 5.9530 6.0721 6.5368 7.3482 7.6968 7.9251 8.1891 8.5154 9.0235 9.2882 9.9414 10.3460 10.7480 12.8116 13.2082 14.0324 15.0995 21.0107 21.6041 22.8106 23.2950 23.5787 24.0292 24.4152 24.7748 24.9442 25.1042 25.1952 25.8463 26.4316 26.5013 27.0138 27.4407 27.6119 27.9929 28.2325 28.5808 29.2871 29.6901 30.2034 30.6642 30.7471 31.2482 31.6805 31.8344 32.0565 32.2642 32.5499 32.6091 32.8334 32.9994 33.1687 33.5213 34.0596 34.2265 34.9413 35.2702 35.3571 36.0121 36.5359 36.7525 37.0760 37.5278 38.0713 38.5173 39.3850 40.2406 41.3201 42.7657 44.9885 46.3985 46.5348 46.9282 47.0008 47.4872 47.8452 47.8759 47.9366 47.9783 48.0395 48.1955 48.2711 48.4075 48.5672 48.6004 48.6952 48.7127 49.1186 49.2781 49.3506 49.9240 49.9675 50.1376 50.5629 51.5432 51.8703 52.7208 52.9305 53.5618 54.0243 54.9607 55.4399 57.1693 62.9497 64.9970 66.1952 66.7740 67.5106 67.5783 68.4947 69.0988 69.7380 70.8659 72.7096 73.4226 73.7406 73.8666 74.8115 75.0730 75.5091 78.8494 79.4265 84.0154 87.4388 89.0067 89.4213 270.8850 687.4999 689.1217 691.3147 694.1221 695.3762 697.0242 698.7682 890.4713 890.9669 898.6006 -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 -0.917527 0.503789 0.501386 0.473254 -0.890993 0.471884 -0.809316 0.520700 0.470696 0.488626 -0.902260 0.476627 -0.849894 0.484541 0.485992 -0.904434 0.472797 0.473807 -0.905257 0.469625 0.460962 0.680301 -0.415411 -0.421603 -0.418292 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 8.9175 0.4962 0.4986 0.5267 8.8910 0.5281 8.8093 0.4793 0.5293 0.5114 8.9023 0.5234 8.8499 0.5155 0.5140 8.9044 0.5272 0.5262 8.9053 0.5304 0.5390 4.3197 9.4154 9.4216 9.4183 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 -0.9175 0.5038 0.5014 0.4733 -0.8910 0.4719 -0.8093 0.5207 0.4707 0.4886 -0.9023 0.4766 -0.8499 0.4845 0.4860 -0.9044 0.4728 0.4738 -0.9053 0.4696 0.4610 0.6803 -0.4154 -0.4216 -0.4183 1.6613 0.7732 0.7773 0.7615 1.6649 0.7913 1.8314 0.7536 0.7629 0.7725 1.6686 0.7980 1.7525 0.7503 0.7487 1.6632 0.7616 0.8016 1.6490 0.7979 0.7828 3.6930 0.9777 0.9750 0.9852 1.6613 0.7732 0.7773 0.7615 1.6649 0.7913 1.8314 0.7536 0.7629 0.7725 1.6686 0.7980 1.7525 0.7503 0.7487 1.6632 0.7616 0.8016 1.6490 0.7979 0.7828 3.6930 0.9777 0.9750 0.9852 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5318 0.5358 0.5238 0.2397 0.2388 0.7600 0.7024 0.7651 0.1676 0.2232 0.6466 0.9066 0.1176 0.6308 0.7470 0.7473 0.1152 0.7614 0.6287 0.1720 0.6821 0.7565 0.9424 0.9135 0.8661 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 9 12 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009729268 -857.948368865147 14.42572 -12.71540 1.71032 4.33903 -4.52330 -0.18427 -11.06922 8.54505 -2.52418 3.05461 7.76419 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:.9805,1.4373,-.9864;1.3895,1.7202,-.0799;1.6384,.781,-1.4365;2.1913,1.2867,1.6768;-.3205,2.8717,2.471;-.8861,2.1227,2.2347;-1.1436,.1444,-.5274;.1104,.9198,-.7798;-.6482,3.5968,1.9282;-1.152,-.5431,-1.2233;1.9343,2.1108,1.2474;1.138,2.4205,1.7493;-1.0626,-1.9696,-2.325;-1.7685,-2.5934,-2.1226;-1.1232,-1.8139,-3.2738;2.5616,-.2142,-2.0676;3.4183,-.115,-1.6373;2.2045,-1.0779,-1.7364;1.4132,-2.4429,-1.1321;.5524,-2.3719,-1.5871;1.2164,-2.1864,-.2245;-1.4331,-.4354,.7715;-2.4278,-1.4171,.6675;-.2963,-1.0143,1.3685;-1.8946,.591,1.63; 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 794.2617833384 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 1.979e-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 0.015 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:.9805,1.4373,-.9864;1.3895,1.7202,-.0799;1.6384,.781,-1.4365;2.1913,1.2867,1.6768;-.3205,2.8717,2.471;-.8861,2.1227,2.2347;-1.1436,.1444,-.5274;.1104,.9198,-.7798;-.6482,3.5968,1.9282;-1.152,-.5431,-1.2233;1.9343,2.1108,1.2474;1.138,2.4205,1.7493;-1.0626,-1.9696,-2.325;-1.7685,-2.5934,-2.1226;-1.1232,-1.8139,-3.2738;2.5616,-.2142,-2.0676;3.4183,-.115,-1.6373;2.2045,-1.0779,-1.7364;1.4132,-2.4429,-1.1321;.5524,-2.3719,-1.5871;1.2164,-2.1864,-.2245;-1.4331,-.4354,.7715;-2.4278,-1.4171,.6675;-.2963,-1.0143,1.3685;-1.8946,.591,1.63; 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 1751 GEPOL Volume 1155.2253 GEPOL Surface-area 858.3856 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02224312 794.26178334 -1652.28402646 -2772.46349510 1120.17946864 -0.08574418 -1710.73125345 852.70901033 2.00623100 50.999979286300 50.999979286300 101.999958572600 -54.243075282706 -4.635980197142 -58.879055479848 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 -681.4581 -681.2327 -681.1982 -531.3089 -530.9021 -530.5405 -530.5024 -530.4969 -530.3070 -529.8921 -191.6644 -35.2670 -34.0124 -33.8750 -31.7939 -30.8643 -30.6800 -30.5146 -30.1899 -30.0291 -29.6096 -17.2127 -17.0687 -16.8878 -16.4820 -16.2459 -16.2159 -16.1744 -16.0504 -15.6153 -14.8725 -14.7616 -13.5978 -13.4067 -12.9977 -12.7146 -12.6714 -12.4997 -12.3960 -12.2291 -12.0001 -11.7317 -11.6560 -11.2080 -10.9253 -10.6256 -10.4734 -10.3863 -10.2787 -10.1643 -9.8354 2.8989 3.5479 4.2462 5.0205 5.0877 5.9464 6.0652 6.5385 7.3495 7.6912 7.9216 8.1809 8.5159 9.0210 9.2878 9.9369 10.3511 10.7492 12.8254 13.2206 14.0213 15.1053 21.0176 21.5974 22.8125 23.2998 23.5796 24.0373 24.4057 24.7773 24.9444 25.1023 25.1939 25.8539 26.4343 26.4858 27.0048 27.4348 27.6082 27.9806 28.2384 28.5875 29.2867 29.6667 30.2053 30.6611 30.7443 31.2448 31.6775 31.8337 32.0463 32.2686 32.5485 32.6045 32.8365 32.9943 33.1622 33.5067 34.0678 34.2139 34.9196 35.2766 35.3536 36.0056 36.5222 36.7549 37.0752 37.5227 38.0706 38.5276 39.4063 40.2604 41.3277 42.7592 44.9858 46.4012 46.5563 46.9303 47.0028 47.4853 47.8544 47.8781 47.9431 47.9856 48.0523 48.1986 48.2687 48.4075 48.5724 48.5995 48.6876 48.7083 49.1206 49.2805 49.3626 49.9192 49.9754 50.1475 50.5470 51.5478 51.8719 52.7213 52.9224 53.5557 54.0178 54.9465 55.4463 57.1693 62.9715 64.9740 66.2018 66.7521 67.4849 67.5770 68.5121 69.1154 69.6894 70.8563 72.6905 73.4086 73.6947 73.8365 74.8014 75.0773 75.5033 78.8648 79.4703 84.0149 87.4361 89.0167 89.4266 270.8991 687.4919 689.1043 691.3004 694.1103 695.3765 697.0033 698.7683 890.4769 890.9642 898.5953 -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 -0.917523 0.503776 0.501290 0.473294 -0.890793 0.471800 -0.808917 0.520688 0.470754 0.488302 -0.902290 0.476727 -0.850073 0.484498 0.485908 -0.904348 0.472844 0.473828 -0.905239 0.469501 0.460996 0.680305 -0.416025 -0.421234 -0.418067 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 8.9175 0.4962 0.4987 0.5267 8.8908 0.5282 8.8089 0.4793 0.5292 0.5117 8.9023 0.5233 8.8501 0.5155 0.5141 8.9043 0.5272 0.5262 8.9052 0.5305 0.5390 4.3197 9.4160 9.4212 9.4181 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 -0.9175 0.5038 0.5013 0.4733 -0.8908 0.4718 -0.8089 0.5207 0.4708 0.4883 -0.9023 0.4767 -0.8501 0.4845 0.4859 -0.9043 0.4728 0.4738 -0.9052 0.4695 0.4610 0.6803 -0.4160 -0.4212 -0.4181 1.6612 0.7733 0.7774 0.7614 1.6649 0.7913 1.8317 0.7535 0.7629 0.7728 1.6685 0.7979 1.7519 0.7505 0.7488 1.6633 0.7615 0.8016 1.6490 0.7980 0.7829 3.6929 0.9767 0.9755 0.9853 1.6612 0.7733 0.7774 0.7614 1.6649 0.7913 1.8317 0.7535 0.7629 0.7728 1.6685 0.7979 1.7519 0.7505 0.7488 1.6633 0.7615 0.8016 1.6490 0.7980 0.7829 3.6929 0.9767 0.9755 0.9853 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.5318 0.5357 0.5240 0.2397 0.2391 0.7600 0.7030 0.7651 0.1674 0.2230 0.6471 0.9066 0.1173 0.6308 0.7469 0.7473 0.1150 0.7613 0.6287 0.1719 0.6824 0.7562 0.9414 0.9137 0.8668 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 9 12 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009725073 -857.948395083054 14.45178 -12.73296 1.71882 4.40213 -4.54214 -0.14001 -11.05439 8.53600 -2.51839 3.05225 7.75821 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:.981,1.44,-.9835;1.3929,1.7201,-.0776;1.6375,.7854,-1.4383;2.1951,1.2887,1.6799;-.3179,2.8735,2.47;-.8835,2.1249,2.2334;-1.138,.1385,-.5271;.113,.9193,-.7757;-.6459,3.5996,1.929;-1.1458,-.5458,-1.2258;1.9391,2.1121,1.2485;1.1426,2.4242,1.7488;-1.065,-1.9745,-2.3296;-1.7735,-2.5946,-2.1239;-1.1259,-1.8194,-3.2785;2.5606,-.2093,-2.0688;3.4163,-.1139,-1.6359;2.1996,-1.0746,-1.7459;1.4114,-2.4357,-1.1246;.5501,-2.3713,-1.5795;1.2131,-2.1787,-.2175;-1.4343,-.4413,.7697;-2.4324,-1.4203,.6614;-.3028,-1.0255,1.3709;-1.8954,.5864,1.6261; 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 794.0497662718 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 1.978e-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 0.012 sec Total time needed 0.025 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:.981,1.44,-.9835;1.3929,1.7201,-.0776;1.6375,.7854,-1.4383;2.1951,1.2887,1.6799;-.3179,2.8735,2.47;-.8835,2.1249,2.2334;-1.138,.1385,-.5271;.113,.9193,-.7757;-.6459,3.5996,1.929;-1.1458,-.5458,-1.2258;1.9391,2.1121,1.2485;1.1426,2.4242,1.7488;-1.065,-1.9745,-2.3296;-1.7735,-2.5946,-2.1239;-1.1259,-1.8194,-3.2785;2.5606,-.2093,-2.0688;3.4163,-.1139,-1.6359;2.1996,-1.0746,-1.7459;1.4114,-2.4357,-1.1246;.5501,-2.3713,-1.5795;1.2131,-2.1787,-.2175;-1.4343,-.4413,.7697;-2.4324,-1.4203,.6614;-.3028,-1.0255,1.3709;-1.8954,.5864,1.6261; 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 1754 GEPOL Volume 1155.6045 GEPOL Surface-area 858.5324 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02212766 794.04976627 -1652.07189393 -2772.04725303 1119.97535909 -0.08562699 -1710.73062852 852.70850086 2.00623147 50.999977097372 50.999977097372 101.999954194744 -54.243027955506 -4.635888804388 -58.878916759894 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 -681.4545 -681.2345 -681.1926 -531.3070 -530.8981 -530.5420 -530.5046 -530.4999 -530.3098 -529.8928 -191.6630 -35.2643 -34.0097 -33.8718 -31.7939 -30.8559 -30.6807 -30.5141 -30.1922 -30.0313 -29.6119 -17.2141 -17.0672 -16.8884 -16.4821 -16.2515 -16.2241 -16.1772 -16.0491 -15.6150 -14.8717 -14.7600 -13.5914 -13.4076 -12.9963 -12.7113 -12.6681 -12.5003 -12.3901 -12.2270 -11.9997 -11.7295 -11.6553 -11.2057 -10.9242 -10.6234 -10.4744 -10.3898 -10.2802 -10.1614 -9.8368 2.8979 3.5434 4.2449 5.0227 5.0868 5.9423 6.0642 6.5341 7.3495 7.6846 7.9171 8.1715 8.5063 9.0072 9.2843 9.9303 10.3558 10.7519 12.8354 13.2330 14.0115 15.1080 21.0210 21.5996 22.8100 23.3020 23.5819 24.0424 24.4059 24.7780 24.9340 25.1041 25.1941 25.8586 26.4367 26.4772 26.9928 27.4190 27.6059 27.9716 28.2494 28.5952 29.2848 29.6370 30.2040 30.6643 30.7482 31.2471 31.6709 31.8281 32.0371 32.2741 32.5454 32.5971 32.8360 32.9824 33.1643 33.5030 34.0603 34.1975 34.9065 35.2812 35.3494 36.0078 36.5183 36.7595 37.0741 37.5214 38.0723 38.5230 39.4229 40.2835 41.3206 42.7696 44.9875 46.3989 46.5655 46.9314 47.0009 47.4848 47.8635 47.8774 47.9478 47.9908 48.0534 48.1961 48.2673 48.4074 48.5638 48.5984 48.6861 48.7070 49.1227 49.2781 49.3658 49.9135 49.9854 50.1502 50.5412 51.5576 51.8824 52.7182 52.9213 53.5609 54.0064 54.9417 55.4605 57.1738 62.9882 64.9711 66.2065 66.7307 67.4354 67.5468 68.4989 69.0757 69.6547 70.8565 72.6924 73.3957 73.7037 73.7984 74.7754 75.0454 75.5171 78.8822 79.4825 84.0129 87.4354 89.0155 89.4329 270.9067 687.4856 689.0816 691.2809 694.0784 695.3428 696.9830 698.7696 890.4821 890.9562 898.5926 -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 -0.917547 0.503759 0.501321 0.473396 -0.890370 0.471554 -0.808545 0.520716 0.470851 0.488072 -0.902208 0.476716 -0.850475 0.484379 0.485827 -0.904341 0.473016 0.473946 -0.905246 0.469421 0.460996 0.680356 -0.416756 -0.421019 -0.417819 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 8.9175 0.4962 0.4987 0.5266 8.8904 0.5284 8.8085 0.4793 0.5291 0.5119 8.9022 0.5233 8.8505 0.5156 0.5142 8.9043 0.5270 0.5261 8.9052 0.5306 0.5390 4.3196 9.4168 9.4210 9.4178 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 -0.9175 0.5038 0.5013 0.4734 -0.8904 0.4716 -0.8085 0.5207 0.4709 0.4881 -0.9022 0.4767 -0.8505 0.4844 0.4858 -0.9043 0.4730 0.4739 -0.9052 0.4694 0.4610 0.6804 -0.4168 -0.4210 -0.4178 1.6612 0.7733 0.7773 0.7613 1.6653 0.7913 1.8320 0.7534 0.7628 0.7731 1.6686 0.7979 1.7508 0.7507 0.7489 1.6634 0.7614 0.8015 1.6490 0.7980 0.7832 3.6928 0.9757 0.9759 0.9854 1.6612 0.7733 0.7773 0.7613 1.6653 0.7913 1.8320 0.7534 0.7628 0.7731 1.6686 0.7979 1.7508 0.7507 0.7489 1.6634 0.7614 0.8015 1.6490 0.7980 0.7832 3.6928 0.9757 0.9759 0.9854 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.5318 0.5358 0.5241 0.2397 0.2389 0.7600 0.7040 0.7650 0.1671 0.2228 0.6475 0.9066 0.1170 0.6311 0.7470 0.7474 0.1143 0.7611 0.6290 0.1714 0.6830 0.7558 0.9404 0.9137 0.8680 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 9 12 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009721290 -857.948355236056 14.47317 -12.74996 1.72321 4.45577 -4.58057 -0.12480 -11.03784 8.52246 -2.51539 3.05159 7.75653 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:.9814,1.4421,-.9812;1.3936,1.7245,-.0759;1.6391,.7883,-1.4359;2.2,1.2913,1.6813;-.3153,2.8762,2.4697;-.8803,2.1275,2.2323;-1.1332,.1317,-.5278;.1158,.9176,-.7726;-.6421,3.6022,1.928;-1.1414,-.5508,-1.2277;1.9431,2.1144,1.25;1.1471,2.4266,1.7506;-1.0683,-1.9777,-2.3353;-1.7769,-2.5958,-2.1277;-1.1291,-1.8248,-3.2841;2.5573,-.2076,-2.0704;3.4158,-.1092,-1.6438;2.1978,-1.0702,-1.7396;1.4072,-2.4309,-1.1168;.5477,-2.3686,-1.5747;1.2055,-2.1722,-.2109;-1.4348,-.448,.7676;-2.4363,-1.424,.6559;-.3067,-1.036,1.3722;-1.8946,.5812,1.6222; 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 793.8724053256 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 1.977e-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 0.011 sec Total time needed 0.024 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:.9814,1.4421,-.9812;1.3936,1.7245,-.0759;1.6391,.7883,-1.4359;2.2,1.2913,1.6813;-.3153,2.8762,2.4697;-.8803,2.1275,2.2323;-1.1332,.1317,-.5278;.1158,.9176,-.7726;-.6421,3.6022,1.928;-1.1414,-.5508,-1.2277;1.9431,2.1144,1.25;1.1471,2.4266,1.7506;-1.0683,-1.9777,-2.3353;-1.7769,-2.5958,-2.1277;-1.1291,-1.8248,-3.2841;2.5573,-.2076,-2.0704;3.4158,-.1092,-1.6438;2.1978,-1.0702,-1.7396;1.4072,-2.4309,-1.1168;.5477,-2.3686,-1.5747;1.2055,-2.1722,-.2109;-1.4348,-.448,.7676;-2.4363,-1.424,.6559;-.3067,-1.036,1.3722;-1.8946,.5812,1.6222; 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 1754 GEPOL Volume 1155.7411 GEPOL Surface-area 858.3336 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02204466 793.87240533 -1651.89444999 -2771.69239741 1119.79794742 -0.08564935 -1710.73145882 852.70941416 2.00623029 50.999979332355 50.999979332355 101.999958664711 -54.243171355123 -4.635815294106 -58.878986649229 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 -681.4502 -681.2375 -681.1917 -531.3085 -530.8931 -530.5429 -530.5076 -530.5014 -530.3114 -529.8920 -191.6633 -35.2616 -34.0068 -33.8709 -31.7929 -30.8577 -30.6828 -30.5163 -30.1946 -30.0352 -29.6142 -17.2135 -17.0633 -16.8902 -16.4870 -16.2556 -16.2278 -16.1794 -16.0512 -15.6144 -14.8716 -14.7583 -13.5908 -13.4066 -12.9936 -12.7075 -12.6662 -12.5011 -12.3860 -12.2266 -12.0041 -11.7284 -11.6559 -11.2056 -10.9235 -10.6238 -10.4749 -10.3909 -10.2819 -10.1666 -9.8375 2.9002 3.5409 4.2456 5.0224 5.0866 5.9407 6.0701 6.5274 7.3466 7.6799 7.9199 8.1720 8.4987 9.0002 9.2804 9.9241 10.3528 10.7533 12.8425 13.2387 14.0036 15.1062 21.0276 21.5998 22.8074 23.3125 23.5854 24.0437 24.3961 24.7804 24.9348 25.1066 25.1998 25.8642 26.4439 26.4753 26.9982 27.4272 27.6017 27.9582 28.2637 28.5971 29.2806 29.6145 30.2011 30.6752 30.7436 31.2440 31.6639 31.8302 32.0271 32.2845 32.5507 32.5932 32.8327 32.9765 33.1619 33.4962 34.0593 34.1832 34.8921 35.2805 35.3439 36.0018 36.5141 36.7621 37.0695 37.5213 38.0671 38.5331 39.4570 40.3052 41.3299 42.7725 44.9894 46.3972 46.5576 46.9342 47.0010 47.4795 47.8681 47.8777 47.9502 47.9921 48.0573 48.1970 48.2655 48.4060 48.5642 48.5967 48.6784 48.7073 49.1197 49.2766 49.3587 49.9069 49.9918 50.1518 50.5298 51.5613 51.8887 52.7178 52.9161 53.5575 53.9959 54.9425 55.4799 57.1726 62.9919 64.9917 66.2107 66.7116 67.3866 67.5442 68.4946 69.0835 69.6447 70.8545 72.7184 73.3782 73.6686 73.7566 74.7658 75.0573 75.5115 78.8602 79.4727 84.0061 87.4378 89.0042 89.4369 270.9053 687.4894 689.0573 691.2624 694.0633 695.3386 696.9702 698.7662 890.4847 890.9427 898.5910 -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 -0.917520 0.503745 0.501263 0.473450 -0.889897 0.471282 -0.808464 0.520740 0.470948 0.487999 -0.902141 0.476719 -0.850803 0.484211 0.485747 -0.904133 0.473096 0.473968 -0.905216 0.469238 0.461067 0.680635 -0.417221 -0.421154 -0.417560 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 8.9175 0.4963 0.4987 0.5265 8.8899 0.5287 8.8085 0.4793 0.5291 0.5120 8.9021 0.5233 8.8508 0.5158 0.5143 8.9041 0.5269 0.5260 8.9052 0.5308 0.5389 4.3194 9.4172 9.4212 9.4176 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 -0.9175 0.5037 0.5013 0.4735 -0.8899 0.4713 -0.8085 0.5207 0.4709 0.4880 -0.9021 0.4767 -0.8508 0.4842 0.4857 -0.9041 0.4731 0.4740 -0.9052 0.4692 0.4611 0.6806 -0.4172 -0.4212 -0.4176 1.6613 0.7733 0.7773 0.7613 1.6657 0.7913 1.8320 0.7533 0.7627 0.7732 1.6687 0.7978 1.7499 0.7508 0.7490 1.6637 0.7613 0.8015 1.6489 0.7981 0.7835 3.6924 0.9752 0.9759 0.9854 1.6613 0.7733 0.7773 0.7613 1.6657 0.7913 1.8320 0.7533 0.7627 0.7732 1.6687 0.7978 1.7499 0.7508 0.7490 1.6637 0.7613 0.8015 1.6489 0.7981 0.7835 3.6924 0.9752 0.9759 0.9854 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5319 0.5356 0.5243 0.2397 0.2391 0.7599 0.7051 0.7649 0.1668 0.2226 0.6477 0.9066 0.1169 0.6313 0.7472 0.7475 0.1135 0.7610 0.6293 0.1710 0.6837 0.7552 0.9398 0.9129 0.8693 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 9 12 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009718694 -857.948323925096 14.49209 -12.75470 1.73739 4.51796 -4.61916 -0.10120 -11.01651 8.50718 -2.50933 3.05376 7.76205 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:.9821,1.4453,-.9772;1.3977,1.7207,-.0713;1.6366,.792,-1.4381;2.2087,1.2986,1.6845;-.3122,2.8794,2.4691;-.878,2.1326,2.2285;-1.1263,.1221,-.5293;.116,.9205,-.7716;-.6374,3.608,1.9296;-1.1348,-.5589,-1.2303;1.948,2.1198,1.2519;1.1516,2.4298,1.7528;-1.0704,-1.984,-2.3431;-1.7849,-2.5941,-2.133;-1.134,-1.8305,-3.2914;2.5537,-.2056,-2.0708;3.4139,-.1048,-1.6482;2.1954,-1.0655,-1.7323;1.4016,-2.4249,-1.1057;.5458,-2.3684,-1.5706;1.1925,-2.159,-.2033;-1.4337,-.4574,.7649;-2.4387,-1.4295,.6488;-.3092,-1.0507,1.3727;-1.8916,.5723,1.6191; 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 793.6935827488 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 1.981e-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 0.012 sec Total time needed 0.025 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:.9821,1.4453,-.9772;1.3977,1.7207,-.0713;1.6366,.792,-1.4381;2.2087,1.2986,1.6845;-.3122,2.8794,2.4691;-.878,2.1326,2.2285;-1.1263,.1221,-.5293;.116,.9205,-.7716;-.6374,3.608,1.9296;-1.1348,-.5589,-1.2303;1.948,2.1198,1.2519;1.1516,2.4298,1.7528;-1.0704,-1.984,-2.3431;-1.7849,-2.5941,-2.133;-1.134,-1.8305,-3.2914;2.5537,-.2056,-2.0708;3.4139,-.1048,-1.6482;2.1954,-1.0655,-1.7323;1.4016,-2.4249,-1.1057;.5458,-2.3684,-1.5706;1.1925,-2.159,-.2033;-1.4337,-.4574,.7649;-2.4387,-1.4295,.6488;-.3092,-1.0507,1.3727;-1.8916,.5723,1.6191; 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 1755 GEPOL Volume 1155.8844 GEPOL Surface-area 857.8567 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02197178 793.69358275 -1651.71555453 -2771.33512549 1119.61957097 -0.08561343 -1710.72993797 852.70796619 2.00623192 50.999982472559 50.999982472559 101.999964945119 -54.242979185772 -4.635714126410 -58.878693312181 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 -681.4465 -681.2409 -681.1918 -531.3115 -530.8853 -530.5426 -530.5118 -530.5070 -530.3117 -529.8912 -191.6646 -35.2596 -34.0044 -33.8705 -31.7935 -30.8539 -30.6859 -30.5185 -30.1975 -30.0386 -29.6130 -17.2140 -17.0586 -16.8938 -16.4817 -16.2574 -16.2294 -16.1806 -16.0543 -15.6115 -14.8714 -14.7577 -13.5902 -13.4078 -12.9935 -12.7020 -12.6664 -12.5031 -12.3836 -12.2279 -12.0078 -11.7254 -11.6577 -11.2058 -10.9227 -10.6219 -10.4784 -10.3917 -10.2849 -10.1703 -9.8346 2.9034 3.5380 4.2456 5.0254 5.0866 5.9332 6.0718 6.5230 7.3415 7.6691 7.9205 8.1749 8.4965 9.0014 9.2764 9.9134 10.3502 10.7550 12.8581 13.2351 13.9906 15.1036 21.0376 21.5981 22.8032 23.3153 23.5744 24.0399 24.3893 24.7830 24.9366 25.1057 25.1999 25.8738 26.4576 26.4785 26.9987 27.4230 27.5999 27.9499 28.2799 28.5961 29.2808 29.5952 30.2009 30.6790 30.7452 31.2374 31.6597 31.8303 32.0102 32.3010 32.5487 32.5845 32.8293 32.9688 33.1537 33.4868 34.0606 34.1702 34.8736 35.2812 35.3384 35.9944 36.4975 36.7646 37.0525 37.5246 38.0529 38.5508 39.5453 40.3401 41.3490 42.7902 44.9907 46.4086 46.5544 46.9315 46.9946 47.4857 47.8722 47.8771 47.9525 47.9971 48.0642 48.2016 48.2640 48.4067 48.5666 48.5938 48.6710 48.7094 49.1254 49.2684 49.3564 49.9041 49.9949 50.1532 50.4929 51.5661 51.8926 52.7204 52.9026 53.5489 53.9797 54.9305 55.5046 57.1728 62.9920 65.0034 66.2161 66.6859 67.3240 67.5283 68.5180 69.0733 69.6246 70.8324 72.7296 73.3361 73.6325 73.7036 74.7446 75.0555 75.5226 78.8450 79.4839 83.9967 87.4402 88.9955 89.4394 270.9045 687.4970 689.0193 691.2416 694.0498 695.3283 696.9663 698.7512 890.4857 890.9270 898.5852 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 -0.917363 0.503738 0.501294 0.473508 -0.889276 0.470953 -0.808548 0.520678 0.471082 0.487771 -0.902031 0.476700 -0.851032 0.484005 0.485582 -0.903951 0.473221 0.473930 -0.905383 0.469010 0.461121 0.681144 -0.417392 -0.421534 -0.417228 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 8.9174 0.4963 0.4987 0.5265 8.8893 0.5290 8.8085 0.4793 0.5289 0.5122 8.9020 0.5233 8.8510 0.5160 0.5144 8.9040 0.5268 0.5261 8.9054 0.5310 0.5389 4.3189 9.4174 9.4215 9.4172 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 -0.9174 0.5037 0.5013 0.4735 -0.8893 0.4710 -0.8085 0.5207 0.4711 0.4878 -0.9020 0.4767 -0.8510 0.4840 0.4856 -0.9040 0.4732 0.4739 -0.9054 0.4690 0.4611 0.6811 -0.4174 -0.4215 -0.4172 1.6617 0.7733 0.7772 0.7611 1.6662 0.7912 1.8318 0.7535 0.7626 0.7736 1.6689 0.7978 1.7492 0.7510 0.7492 1.6640 0.7612 0.8015 1.6487 0.7982 0.7841 3.6916 0.9750 0.9757 0.9856 1.6617 0.7733 0.7772 0.7611 1.6662 0.7912 1.8318 0.7535 0.7626 0.7736 1.6689 0.7978 1.7492 0.7510 0.7492 1.6640 0.7612 0.8015 1.6487 0.7982 0.7841 3.6916 0.9750 0.9757 0.9856 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5316 0.5356 0.5249 0.2398 0.2391 0.7600 0.7064 0.7647 0.1666 0.2221 0.6479 0.9064 0.1168 0.6316 0.7473 0.7477 0.1126 0.7610 0.6297 0.1706 0.6847 0.7541 0.9395 0.9112 0.8709 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 9 12 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009716718 -857.948276731007 14.48803 -12.75258 1.73545 4.61218 -4.67301 -0.06083 -10.99462 8.48695 -2.50767 3.05023 7.75307 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:.9813,1.4447,-.9779;1.3937,1.7279,-.0731;1.6399,.7919,-1.433;2.2069,1.2982,1.6829;-.3122,2.8799,2.4689;-.8782,2.1332,2.2282;-1.1269,.1226,-.5296;.1173,.9175,-.7711;-.638,3.6086,1.9298;-1.1357,-.5592,-1.2303;1.9473,2.1202,1.2511;1.1516,2.4306,1.7529;-1.0698,-1.9837,-2.3432;-1.7857,-2.5932,-2.1342;-1.1339,-1.829,-3.2917;2.5538,-.2062,-2.0695;3.414,-.1085,-1.6461;2.1948,-1.0668,-1.7337;1.4007,-2.4254,-1.1057;.5456,-2.3699,-1.5718;1.1904,-2.1577,-.2042;-1.4324,-.4576,.765;-2.4364,-1.43,.6497;-.3064,-1.0509,1.3705;-1.8894,.5707,1.6215; 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 793.7929736986 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 1.977e-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 0.023 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:.9813,1.4447,-.9779;1.3937,1.7279,-.0731;1.6399,.7919,-1.433;2.2069,1.2982,1.6829;-.3122,2.8799,2.4689;-.8782,2.1332,2.2282;-1.1269,.1226,-.5296;.1173,.9175,-.7711;-.638,3.6086,1.9298;-1.1357,-.5592,-1.2303;1.9473,2.1202,1.2511;1.1516,2.4306,1.7529;-1.0698,-1.9837,-2.3432;-1.7857,-2.5932,-2.1342;-1.1339,-1.829,-3.2917;2.5538,-.2062,-2.0695;3.414,-.1085,-1.6461;2.1948,-1.0668,-1.7337;1.4007,-2.4254,-1.1057;.5456,-2.3699,-1.5718;1.1904,-2.1577,-.2042;-1.4324,-.4576,.765;-2.4364,-1.43,.6497;-.3064,-1.0509,1.3705;-1.8894,.5707,1.6215; 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 1754 GEPOL Volume 1155.7294 GEPOL Surface-area 857.6378 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02199905 793.79297370 -1651.81497275 -2771.53538560 1119.72041285 -0.08556968 -1710.72941468 852.70741563 2.00623260 50.999983057963 50.999983057963 101.999966115926 -54.242953948899 -4.635739445548 -58.878693394448 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 -681.4491 -681.2368 -681.1978 -531.3158 -530.8812 -530.5427 -530.5128 -530.5057 -530.3091 -529.8856 -191.6649 -35.2613 -34.0061 -33.8714 -31.7977 -30.8483 -30.6859 -30.5188 -30.1971 -30.0379 -29.6092 -17.2159 -17.0620 -16.8949 -16.4722 -16.2551 -16.2263 -16.1795 -16.0536 -15.6106 -14.8718 -14.7590 -13.5908 -13.4100 -12.9952 -12.7035 -12.6683 -12.5045 -12.3850 -12.2287 -12.0065 -11.7242 -11.6590 -11.2063 -10.9220 -10.6195 -10.4762 -10.3940 -10.2844 -10.1680 -9.8345 2.9038 3.5372 4.2459 5.0276 5.0884 5.9340 6.0691 6.5242 7.3421 7.6714 7.9181 8.1780 8.4981 9.0037 9.2759 9.9178 10.3533 10.7564 12.8596 13.2305 13.9970 15.1057 21.0311 21.5918 22.8044 23.3158 23.5802 24.0335 24.3845 24.7858 24.9380 25.1096 25.1974 25.8721 26.4553 26.4797 27.0040 27.4318 27.6005 27.9493 28.2817 28.5941 29.2805 29.6011 30.1974 30.6764 30.7496 31.2390 31.6586 31.8293 32.0070 32.2982 32.5481 32.5854 32.8298 32.9688 33.1573 33.4799 34.0657 34.1721 34.8804 35.2825 35.3385 35.9924 36.5067 36.7662 37.0631 37.5290 38.0597 38.5451 39.5650 40.3326 41.3554 42.7770 44.9872 46.4098 46.5592 46.9330 46.9975 47.4902 47.8721 47.8759 47.9512 47.9964 48.0668 48.2057 48.2642 48.4067 48.5670 48.5968 48.6746 48.7148 49.1216 49.2753 49.3633 49.9030 49.9889 50.1590 50.4999 51.5703 51.8935 52.7206 52.9111 53.5452 53.9791 54.9409 55.4961 57.1694 62.9897 64.9944 66.2147 66.6925 67.3234 67.5252 68.5056 69.0771 69.6331 70.8417 72.7143 73.3419 73.6428 73.7034 74.7579 75.0504 75.5080 78.8448 79.4973 84.0002 87.4429 89.0037 89.4385 270.9042 687.5059 689.0249 691.2431 694.0519 695.3285 696.9674 698.7586 890.4845 890.9327 898.5887 -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 -0.917412 0.503688 0.501346 0.473488 -0.889237 0.470904 -0.808571 0.520743 0.471112 0.487745 -0.902069 0.476743 -0.850942 0.484016 0.485566 -0.903888 0.473235 0.473847 -0.905451 0.468968 0.461071 0.681055 -0.417049 -0.421664 -0.417244 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 8.9174 0.4963 0.4987 0.5265 8.8892 0.5291 8.8086 0.4793 0.5289 0.5123 8.9021 0.5233 8.8509 0.5160 0.5144 8.9039 0.5268 0.5262 8.9055 0.5310 0.5389 4.3189 9.4170 9.4217 9.4172 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 -0.9174 0.5037 0.5013 0.4735 -0.8892 0.4709 -0.8086 0.5207 0.4711 0.4877 -0.9021 0.4767 -0.8509 0.4840 0.4856 -0.9039 0.4732 0.4738 -0.9055 0.4690 0.4611 0.6811 -0.4170 -0.4217 -0.4172 1.6615 0.7734 0.7772 0.7612 1.6663 0.7912 1.8319 0.7534 0.7626 0.7736 1.6689 0.7978 1.7494 0.7510 0.7492 1.6641 0.7612 0.8016 1.6486 0.7983 0.7842 3.6917 0.9754 0.9755 0.9856 1.6615 0.7734 0.7772 0.7612 1.6663 0.7912 1.8319 0.7534 0.7626 0.7736 1.6689 0.7978 1.7494 0.7510 0.7492 1.6641 0.7612 0.8016 1.6486 0.7983 0.7842 3.6917 0.9754 0.9755 0.9856 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5318 0.5355 0.5247 0.2398 0.2391 0.7600 0.7065 0.7647 0.1666 0.2222 0.6479 0.9064 0.1170 0.6315 0.7473 0.7477 0.1127 0.7610 0.6298 0.1706 0.6847 0.7539 0.9400 0.9107 0.8710 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 9 12 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009719123 -857.948263414176 14.46888 -12.74050 1.72839 4.61939 -4.67593 -0.05653 -10.99656 8.48833 -2.50824 3.04660 7.74384 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:.9814,1.4452,-.977;1.3958,1.726,-.0725;1.6388,.7932,-1.4351;2.208,1.301,1.6854;-.3121,2.881,2.469;-.877,2.1337,2.2283;-1.1248,.1212,-.529;.1183,.9171,-.7696;-.6378,3.609,1.9291;-1.1334,-.5596,-1.2308;1.9482,2.1216,1.251;1.152,2.4332,1.7515;-1.071,-1.983,-2.345;-1.7863,-2.593,-2.1352;-1.1347,-1.83,-3.2938;2.5525,-.2066,-2.0695;3.4138,-.1065,-1.6487;2.195,-1.0663,-1.7295;1.3988,-2.4246,-1.1036;.5447,-2.3695,-1.5716;1.1861,-2.157,-.2027;-1.4319,-.4601,.7646;-2.4369,-1.4311,.6478;-.307,-1.0553,1.3708;-1.8883,.5682,1.6213; 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 793.7705922723 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 1.976e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 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:.9814,1.4452,-.977;1.3958,1.726,-.0725;1.6388,.7932,-1.4351;2.208,1.301,1.6854;-.3121,2.881,2.469;-.877,2.1337,2.2283;-1.1248,.1212,-.529;.1183,.9171,-.7696;-.6378,3.609,1.9291;-1.1334,-.5596,-1.2308;1.9482,2.1216,1.251;1.152,2.4332,1.7515;-1.071,-1.983,-2.345;-1.7863,-2.593,-2.1352;-1.1347,-1.83,-3.2938;2.5525,-.2066,-2.0695;3.4138,-.1065,-1.6487;2.195,-1.0663,-1.7295;1.3988,-2.4246,-1.1036;.5447,-2.3695,-1.5716;1.1861,-2.157,-.2027;-1.4319,-.4601,.7646;-2.4369,-1.4311,.6478;-.307,-1.0553,1.3708;-1.8883,.5682,1.6213; 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 1755 GEPOL Volume 1155.7564 GEPOL Surface-area 857.5309 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02201188 793.77059227 -1651.79260415 -2771.49274013 1119.70013598 -0.08556817 -1710.72925827 852.70724640 2.00623281 50.999983712896 50.999983712896 101.999967425792 -54.242850866029 -4.635726000836 -58.878576866865 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 -681.4427 -681.2424 -681.1926 -531.3067 -530.8905 -530.5409 -530.5131 -530.5045 -530.3125 -529.8967 -191.6639 -35.2600 -34.0040 -33.8715 -31.7962 -30.8503 -30.6854 -30.5182 -30.1972 -30.0388 -29.6124 -17.2163 -17.0603 -16.8944 -16.4743 -16.2539 -16.2248 -16.1799 -16.0539 -15.6114 -14.8717 -14.7577 -13.5928 -13.4107 -12.9939 -12.7027 -12.6669 -12.5032 -12.3832 -12.2288 -12.0095 -11.7237 -11.6584 -11.2057 -10.9235 -10.6215 -10.4760 -10.3915 -10.2850 -10.1705 -9.8374 2.9042 3.5356 4.2461 5.0270 5.0878 5.9343 6.0672 6.5235 7.3412 7.6690 7.9187 8.1782 8.4957 9.0017 9.2754 9.9159 10.3564 10.7577 12.8615 13.2332 13.9975 15.1055 21.0323 21.5954 22.8010 23.3158 23.5776 24.0333 24.3823 24.7864 24.9365 25.1110 25.1964 25.8737 26.4582 26.4793 27.0043 27.4270 27.5981 27.9508 28.2869 28.5950 29.2797 29.5943 30.1973 30.6770 30.7487 31.2362 31.6569 31.8307 32.0026 32.2995 32.5500 32.5840 32.8302 32.9677 33.1561 33.4784 34.0638 34.1691 34.8743 35.2824 35.3375 35.9923 36.5000 36.7673 37.0639 37.5305 38.0599 38.5478 39.5836 40.3381 41.3596 42.7884 44.9860 46.4098 46.5608 46.9343 46.9988 47.4919 47.8738 47.8756 47.9521 47.9975 48.0673 48.2070 48.2646 48.4073 48.5671 48.5947 48.6707 48.7145 49.1237 49.2714 49.3633 49.9014 49.9883 50.1554 50.5001 51.5712 51.8973 52.7232 52.9059 53.5446 53.9784 54.9391 55.4997 57.1659 62.9897 64.9906 66.2144 66.6881 67.3113 67.5239 68.5003 69.0808 69.6284 70.8412 72.7095 73.3361 73.6232 73.6956 74.7460 75.0503 75.5125 78.8491 79.5139 83.9978 87.4445 89.0054 89.4397 270.9062 687.4988 689.0178 691.2362 694.0476 695.3273 696.9622 698.7655 890.4837 890.9356 898.5891 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 -0.917365 0.503714 0.501271 0.473490 -0.889141 0.470843 -0.808685 0.520738 0.471140 0.487768 -0.902067 0.476728 -0.851059 0.484014 0.485602 -0.903897 0.473212 0.473896 -0.905480 0.468937 0.461081 0.681156 -0.416848 -0.421831 -0.417219 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 8.9174 0.4963 0.4987 0.5265 8.8891 0.5292 8.8087 0.4793 0.5289 0.5122 8.9021 0.5233 8.8511 0.5160 0.5144 8.9039 0.5268 0.5261 8.9055 0.5311 0.5389 4.3188 9.4168 9.4218 9.4172 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 -0.9174 0.5037 0.5013 0.4735 -0.8891 0.4708 -0.8087 0.5207 0.4711 0.4878 -0.9021 0.4767 -0.8511 0.4840 0.4856 -0.9039 0.4732 0.4739 -0.9055 0.4689 0.4611 0.6812 -0.4168 -0.4218 -0.4172 1.6616 0.7734 0.7773 0.7612 1.6664 0.7912 1.8317 0.7534 0.7625 0.7736 1.6689 0.7978 1.7492 0.7510 0.7492 1.6641 0.7612 0.8015 1.6486 0.7983 0.7844 3.6916 0.9757 0.9753 0.9855 1.6616 0.7734 0.7773 0.7612 1.6664 0.7912 1.8317 0.7534 0.7625 0.7736 1.6688 0.7978 1.7492 0.7510 0.7492 1.6641 0.7612 0.8015 1.6486 0.7983 0.7844 3.6916 0.9757 0.9753 0.9855 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5318 0.5356 0.5246 0.2397 0.2391 0.7600 0.7068 0.7647 0.1665 0.2223 0.6478 0.9062 0.1170 0.6316 0.7473 0.7477 0.1125 0.7610 0.6298 0.1706 0.6849 0.7537 0.9403 0.9101 0.8712 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 6 7 6 9 6 21 9 12 10 11 12 13 12 14 12 19 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009718892 -857.948277512479 14.46950 -12.73804 1.73146 4.64237 -4.69368 -0.05131 -10.99426 8.48442 -2.50984 3.04957 7.75140 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:.9814,1.4452,-.977;1.3958,1.726,-.0725;1.6388,.7932,-1.4351;2.208,1.301,1.6854;-.3121,2.881,2.469;-.877,2.1337,2.2283;-1.1248,.1212,-.529;.1183,.9171,-.7696;-.6378,3.609,1.9291;-1.1334,-.5596,-1.2308;1.9482,2.1216,1.251;1.152,2.4332,1.7515;-1.071,-1.983,-2.345;-1.7863,-2.593,-2.1352;-1.1347,-1.83,-3.2938;2.5525,-.2066,-2.0695;3.4138,-.1065,-1.6487;2.195,-1.0663,-1.7295;1.3988,-2.4246,-1.1036;.5447,-2.3695,-1.5716;1.1861,-2.157,-.2027;-1.4319,-.4601,.7646;-2.4369,-1.4311,.6478;-.307,-1.0553,1.3708;-1.8883,.5682,1.6213; 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 793.7705922723 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 1.976e-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 0.014 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:.9814,1.4452,-.977;1.3958,1.726,-.0725;1.6388,.7932,-1.4351;2.208,1.301,1.6854;-.3121,2.881,2.469;-.877,2.1337,2.2283;-1.1248,.1212,-.529;.1183,.9171,-.7696;-.6378,3.609,1.9291;-1.1334,-.5596,-1.2308;1.9482,2.1216,1.251;1.152,2.4332,1.7515;-1.071,-1.983,-2.345;-1.7863,-2.593,-2.1352;-1.1347,-1.83,-3.2938;2.5525,-.2066,-2.0695;3.4138,-.1065,-1.6487;2.195,-1.0663,-1.7295;1.3988,-2.4246,-1.1036;.5447,-2.3695,-1.5716;1.1861,-2.157,-.2027;-1.4319,-.4601,.7646;-2.4369,-1.4311,.6478;-.307,-1.0553,1.3708;-1.8883,.5682,1.6213; 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 1755 GEPOL Volume 1155.7564 GEPOL Surface-area 857.5309 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02201213 793.77059227 -1651.79260440 -2771.49253687 1119.69993247 -0.08556054 -1710.72925918 852.70724705 2.00623281 50.999983720532 50.999983720532 101.999967441064 -54.242857795800 -4.635724733737 -58.878582529537 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 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