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:.2019,1.8957,1.472;.9038,1.3044,1.9649;.526,2.0413,.5033;1.4971,.0652,3.3996;2.296,-.0522,-1.4633;1.6169,-.5472,-1.9844;-1.956,.5744,1.2082;-.671,1.3655,1.3983;3.0732,.0126,-2.028;-2.6763,1.2047,1.0972;1.9123,.4866,2.6387;2.1243,-.2555,2.0119;2.3948,-1.4514,.8828;1.5439,-1.9011,.8601;2.4352,-.9693,.0292;.9305,2.2046,-.9334;1.4897,1.4202,-1.152;.1146,2.063,-1.4293;.2933,-1.3115,-2.7268;-.4388,-.8461,-2.2993;.2602,-2.1952,-2.3436;-1.9608,-.4675,.1903;-.9087,-1.3389,.4708;-3.1756,-1.1669,.1858;-1.7679,.0757,-1.1126; 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 802.7263944494 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 2.105e-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:.2019,1.8957,1.472;.9038,1.3044,1.9649;.526,2.0413,.5033;1.4971,.0652,3.3996;2.296,-.0522,-1.4633;1.6169,-.5472,-1.9844;-1.956,.5744,1.2082;-.671,1.3655,1.3983;3.0732,.0126,-2.028;-2.6763,1.2047,1.0972;1.9123,.4866,2.6387;2.1243,-.2555,2.0119;2.3948,-1.4514,.8828;1.5439,-1.9011,.8601;2.4352,-.9693,.0292;.9305,2.2046,-.9334;1.4897,1.4202,-1.152;.1146,2.063,-1.4293;.2933,-1.3115,-2.7268;-.4388,-.8461,-2.2993;.2602,-2.1952,-2.3436;-1.9608,-.4675,.1903;-.9087,-1.3389,.4708;-3.1756,-1.1669,.1858;-1.7679,.0757,-1.1126; 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 1753 GEPOL Volume 1157.5520 GEPOL Surface-area 852.4252 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02560303 802.72639445 -1660.75199748 -2788.66118248 1127.90918500 -0.07348960 -1710.72593300 852.70032997 2.00624519 51.000061901565 51.000061901565 102.000123803129 -54.241647576111 -4.636659564520 -58.878307140631 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 -681.4610 -681.3811 -681.2416 -531.3610 -530.5722 -530.5707 -530.5405 -530.5216 -530.2354 -530.1934 -191.7763 -35.3241 -34.0661 -33.9599 -31.8450 -30.7985 -30.5947 -30.4383 -30.1654 -29.9375 -29.8788 -17.2491 -17.1100 -16.9990 -16.4172 -16.2633 -16.2164 -16.1508 -16.0020 -15.7282 -14.9590 -14.8278 -13.5566 -13.3862 -12.9904 -12.8060 -12.5996 -12.5324 -12.4374 -12.3146 -11.8811 -11.8102 -11.7408 -11.2779 -11.0119 -10.5418 -10.4563 -10.3550 -10.3045 -10.0985 -10.0393 2.7739 4.0727 4.2010 4.5849 4.9852 5.4230 6.5356 6.9573 7.3398 7.6778 7.9644 8.5028 8.5993 9.2023 9.4883 9.8284 10.2873 10.5149 12.7166 12.9520 13.7055 15.1637 20.6243 21.8329 22.7273 23.0398 23.2684 23.6994 23.9804 24.4566 24.7603 24.9676 25.7094 25.9920 26.2359 26.5493 27.0953 27.4498 27.5927 27.9975 28.1593 28.6597 29.0727 29.8628 30.4020 30.7569 31.2092 31.2917 31.5239 31.8314 32.0921 32.2116 32.5546 32.6669 32.8800 33.2029 33.3868 33.6960 34.2364 34.4010 34.8310 35.2994 35.7062 35.8505 36.7278 36.9180 37.2230 37.7186 37.9793 38.2491 39.0725 40.6017 41.2701 42.3998 45.0584 46.3986 46.5897 46.8042 47.0298 47.5279 47.7523 47.8357 47.9374 48.0090 48.1180 48.1867 48.2928 48.4306 48.4686 48.5694 48.6135 48.6474 49.1455 49.2328 49.3330 49.5277 49.5867 49.9807 51.1818 51.3359 51.7453 52.1625 52.9231 53.1439 53.2891 53.9940 54.4446 56.6511 62.5331 65.9233 66.6593 67.1699 67.6209 67.7034 68.3607 69.2667 69.4118 70.7865 72.8250 73.0640 73.9508 74.5621 74.7416 75.1234 75.7940 78.8986 79.1907 83.4806 87.3229 88.9139 89.1999 270.6424 687.8953 689.7254 692.2809 694.3428 695.6518 695.7661 698.5857 890.1164 890.9841 898.6665 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 -0.913837 0.506137 0.505286 0.474571 -0.892540 0.479026 -0.769219 0.521135 0.477308 0.481918 -0.906080 0.476699 -0.909671 0.457714 0.469738 -0.902453 0.479326 0.470869 -0.886414 0.472615 0.470875 0.686139 -0.408925 -0.411301 -0.428916 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 8.9138 0.4939 0.4947 0.5254 8.8925 0.5210 8.7692 0.4789 0.5227 0.5181 8.9061 0.5233 8.9097 0.5423 0.5303 8.9025 0.5207 0.5291 8.8864 0.5274 0.5291 4.3139 9.4089 9.4113 9.4289 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 -0.9138 0.5061 0.5053 0.4746 -0.8925 0.4790 -0.7692 0.5211 0.4773 0.4819 -0.9061 0.4767 -0.9097 0.4577 0.4697 -0.9025 0.4793 0.4709 -0.8864 0.4726 0.4709 0.6861 -0.4089 -0.4113 -0.4289 1.6698 0.7696 0.7710 0.7599 1.7110 0.7930 1.8733 0.7537 0.7576 0.7476 1.6621 0.7998 1.6434 0.7828 0.8018 1.6692 0.7945 0.7680 1.6703 0.7880 0.7635 3.6850 0.9849 0.9835 0.9741 1.6698 0.7696 0.7710 0.7599 1.7110 0.7930 1.8733 0.7537 0.7576 0.7476 1.6621 0.7998 1.6434 0.7828 0.8018 1.6692 0.7945 0.7680 1.6703 0.7880 0.7635 3.6850 0.9849 0.9835 0.9741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5200 0.5382 0.5389 0.2476 0.2328 0.7596 0.6246 0.7555 0.1362 0.1534 0.1645 0.2087 0.7385 0.8881 0.6194 0.1794 0.7639 0.6655 0.6395 0.7560 0.7099 0.7637 0.9277 0.9526 0.8501 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009841913 -857.951142818600 19.23093 -17.33472 1.89622 5.77642 -5.28222 0.49420 -0.21319 -0.36122 -0.57441 2.04201 5.19038 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:.203,1.8937,1.471;.9057,1.3038,1.9644;.5276,2.0406,.5029;1.4987,.0669,3.3992;2.2967,-.0504,-1.4623;1.618,-.5451,-1.9846;-1.9551,.572,1.2078;-.6685,1.3614,1.3964;3.0745,.0139,-2.0265;-2.6742,1.2041,1.0997;1.915,.4868,2.6381;2.1263,-.2562,2.0118;2.3967,-1.4502,.8834;1.545,-1.8979,.8587;2.4384,-.9682,.0301;.9326,2.2067,-.9332;1.4906,1.4218,-1.153;.1176,2.0671,-1.4302;.2941,-1.3119,-2.7233;-.441,-.85,-2.2975;.2664,-2.195,-2.3396;-1.9684,-.4683,.1888;-.9187,-1.3461,.466;-3.1857,-1.1614,.186;-1.7767,.0728,-1.1137; 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 802.3586156283 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 2.102e-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:.203,1.8937,1.471;.9057,1.3038,1.9644;.5276,2.0406,.5029;1.4987,.0669,3.3992;2.2967,-.0504,-1.4623;1.618,-.5451,-1.9846;-1.9551,.572,1.2078;-.6685,1.3614,1.3964;3.0745,.0139,-2.0265;-2.6742,1.2041,1.0997;1.915,.4868,2.6381;2.1263,-.2562,2.0118;2.3967,-1.4502,.8834;1.545,-1.8979,.8587;2.4384,-.9682,.0301;.9326,2.2067,-.9332;1.4906,1.4218,-1.153;.1176,2.0671,-1.4302;.2941,-1.3119,-2.7233;-.441,-.85,-2.2975;.2664,-2.195,-2.3396;-1.9684,-.4683,.1888;-.9187,-1.3461,.466;-3.1857,-1.1614,.186;-1.7767,.0728,-1.1137; 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 1157.7097 GEPOL Surface-area 853.1811 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02549805 802.35861563 -1660.38411368 -2787.92463796 1127.54052428 -0.07368481 -1710.73073246 852.70523441 2.00623928 51.000055737099 51.000055737099 102.000111474197 -54.242365702219 -4.636714504627 -58.879080206846 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 -681.4601 -681.3567 -681.2446 -531.3557 -530.5706 -530.5664 -530.5458 -530.5190 -530.2412 -530.1961 -191.7711 -35.3219 -34.0547 -33.9640 -31.8444 -30.7994 -30.5967 -30.4435 -30.1663 -29.9404 -29.8816 -17.2483 -17.1076 -16.9958 -16.4131 -16.2642 -16.2176 -16.1590 -16.0018 -15.7309 -14.9578 -14.8223 -13.5576 -13.3864 -12.9925 -12.8071 -12.5994 -12.5321 -12.4322 -12.3139 -11.8816 -11.8062 -11.7337 -11.2728 -11.0156 -10.5413 -10.4558 -10.3576 -10.3034 -10.1012 -10.0412 2.7731 4.0751 4.2005 4.5853 4.9858 5.4225 6.5356 6.9546 7.3399 7.6754 7.9647 8.5033 8.6033 9.2052 9.4853 9.8302 10.2918 10.5198 12.7151 12.9692 13.7195 15.1701 20.6270 21.8366 22.7203 23.0426 23.2679 23.6985 23.9843 24.4523 24.7623 24.9641 25.7128 25.9900 26.2385 26.5503 27.0968 27.4403 27.6022 27.9941 28.1607 28.6578 29.0811 29.8669 30.3982 30.7524 31.2098 31.2790 31.5311 31.8254 32.0855 32.2061 32.5541 32.6600 32.8754 33.2069 33.3913 33.6920 34.2501 34.4068 34.8229 35.2991 35.7007 35.8534 36.7216 36.8905 37.2281 37.7341 37.9831 38.2371 39.0708 40.5803 41.2819 42.3892 45.0472 46.4333 46.5951 46.8096 47.0292 47.5292 47.7530 47.8361 47.9383 48.0047 48.1186 48.1870 48.2935 48.4283 48.4652 48.5680 48.6114 48.6455 49.1589 49.2493 49.3407 49.5293 49.5825 49.9791 51.1782 51.3359 51.7374 52.1564 52.9203 53.1399 53.2748 53.9866 54.4468 56.6516 62.5613 65.9117 66.6464 67.1921 67.6260 67.7160 68.3760 69.2669 69.4143 70.7948 72.8254 73.0560 73.9507 74.5565 74.7532 75.1249 75.8214 78.9068 79.1940 83.4869 87.3225 88.9173 89.2402 270.6594 687.8937 689.7303 692.2699 694.3343 695.6589 695.7673 698.5917 890.1395 890.9930 898.6696 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 -0.913867 0.506096 0.505268 0.474529 -0.892496 0.479052 -0.769072 0.521182 0.477271 0.481939 -0.906173 0.476725 -0.909521 0.457801 0.469724 -0.902467 0.479345 0.470896 -0.886373 0.472716 0.470855 0.685683 -0.410018 -0.410836 -0.428259 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 8.9139 0.4939 0.4947 0.5255 8.8925 0.5209 8.7691 0.4788 0.5227 0.5181 8.9062 0.5233 8.9095 0.5422 0.5303 8.9025 0.5207 0.5291 8.8864 0.5273 0.5291 4.3143 9.4100 9.4108 9.4283 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 -0.9139 0.5061 0.5053 0.4745 -0.8925 0.4791 -0.7691 0.5212 0.4773 0.4819 -0.9062 0.4767 -0.9095 0.4578 0.4697 -0.9025 0.4793 0.4709 -0.8864 0.4727 0.4709 0.6857 -0.4100 -0.4108 -0.4283 1.6697 0.7697 0.7711 0.7599 1.7111 0.7929 1.8735 0.7537 0.7576 0.7475 1.6619 0.7998 1.6437 0.7826 0.8018 1.6691 0.7944 0.7678 1.6704 0.7878 0.7635 3.6856 0.9833 0.9841 0.9748 1.6697 0.7697 0.7711 0.7599 1.7111 0.7929 1.8735 0.7537 0.7576 0.7475 1.6619 0.7998 1.6437 0.7826 0.8018 1.6691 0.7944 0.7678 1.6704 0.7878 0.7635 3.6856 0.9833 0.9841 0.9748 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5200 0.5382 0.5389 0.2477 0.2328 0.7596 0.6246 0.7555 0.1362 0.1535 0.1645 0.2086 0.7385 0.8884 0.6191 0.1796 0.7640 0.6656 0.6394 0.7561 0.7101 0.7637 0.9264 0.9533 0.8516 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009831911 -857.951101380361 19.31045 -17.39507 1.91538 5.79050 -5.29006 0.50044 -0.19970 -0.37623 -0.57593 2.06175 5.24055 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:.2042,1.8902,1.4694;.9065,1.2983,1.961;.5289,2.04,.5017;1.502,.0661,3.3983;2.2978,-.0477,-1.4616;1.6193,-.5455,-1.9815;-1.9568,.5698,1.2064;-.6685,1.3598,1.3938;3.075,.0154,-2.0269;-2.6761,1.202,1.1018;1.9184,.4869,2.6378;2.1325,-.2552,2.0111;2.3996,-1.448,.8841;1.5478,-1.8956,.8589;2.4401,-.9665,.0305;.9364,2.2105,-.9333;1.4944,1.4253,-1.1524;.1229,2.0719,-1.4323;.2953,-1.3137,-2.7179;-.4381,-.8488,-2.2928;.266,-2.1962,-2.3338;-1.9777,-.4691,.1863;-.9275,-1.35,.4607;-3.1957,-1.1593,.1863;-1.7884,.0706,-1.1152; 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 801.9154867655 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 2.105e-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:.2042,1.8902,1.4694;.9065,1.2983,1.961;.5289,2.04,.5017;1.502,.0661,3.3983;2.2978,-.0477,-1.4616;1.6193,-.5455,-1.9815;-1.9568,.5698,1.2064;-.6685,1.3598,1.3938;3.075,.0154,-2.0269;-2.6761,1.202,1.1018;1.9184,.4869,2.6378;2.1325,-.2552,2.0111;2.3996,-1.448,.8841;1.5478,-1.8956,.8589;2.4401,-.9665,.0305;.9364,2.2105,-.9333;1.4944,1.4253,-1.1524;.1229,2.0719,-1.4323;.2953,-1.3137,-2.7179;-.4381,-.8488,-2.2928;.266,-2.1962,-2.3338;-1.9777,-.4691,.1863;-.9275,-1.35,.4607;-3.1957,-1.1593,.1863;-1.7884,.0706,-1.1152; 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 1157.9500 GEPOL Surface-area 854.1213 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02541101 801.91548677 -1659.94089777 -2787.03591501 1127.09501724 -0.07390807 -1710.73293484 852.70752384 2.00623647 51.000048583105 51.000048583105 102.000097166211 -54.242695880379 -4.636718535669 -58.879414416048 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 -681.4614 -681.3454 -681.2470 -531.3648 -530.5739 -530.5644 -530.5418 -530.5141 -530.2408 -530.1890 -191.7632 -35.3201 -34.0444 -33.9694 -31.8455 -30.8010 -30.5962 -30.4447 -30.1655 -29.9415 -29.8800 -17.2475 -17.1059 -16.9935 -16.4136 -16.2646 -16.2201 -16.1617 -15.9971 -15.7320 -14.9576 -14.8162 -13.5551 -13.3875 -12.9933 -12.8089 -12.6002 -12.5302 -12.4266 -12.3100 -11.8834 -11.8045 -11.7270 -11.2699 -11.0170 -10.5433 -10.4554 -10.3586 -10.3037 -10.1005 -10.0392 2.7710 4.0763 4.2001 4.5847 4.9850 5.4227 6.5356 6.9527 7.3387 7.6716 7.9622 8.4963 8.6058 9.2039 9.4850 9.8393 10.2887 10.5155 12.7121 12.9884 13.7316 15.1752 20.6329 21.8384 22.7192 23.0423 23.2679 23.6989 23.9900 24.4473 24.7642 24.9639 25.7177 25.9877 26.2425 26.5494 27.0980 27.4325 27.6108 27.9910 28.1607 28.6601 29.0840 29.8691 30.4016 30.7523 31.2126 31.2704 31.5330 31.8172 32.0825 32.2063 32.5546 32.6573 32.8692 33.2125 33.3928 33.6841 34.2570 34.4096 34.8155 35.3006 35.6995 35.8578 36.7087 36.8597 37.2186 37.7412 37.9657 38.2089 39.0735 40.5644 41.2904 42.3801 45.0415 46.4542 46.5910 46.8101 47.0275 47.5294 47.7517 47.8355 47.9388 48.0035 48.1187 48.1868 48.2942 48.4303 48.4634 48.5686 48.6118 48.6493 49.1638 49.2661 49.3515 49.5368 49.5875 49.9879 51.1722 51.3355 51.7280 52.1572 52.9136 53.1346 53.2643 53.9734 54.4437 56.6557 62.5816 65.8993 66.6286 67.2281 67.6297 67.7299 68.3818 69.2699 69.4108 70.7992 72.8290 73.0460 73.9579 74.5586 74.7360 75.1382 75.8359 78.8864 79.1621 83.4885 87.3336 88.9106 89.2763 270.6762 687.8908 689.7313 692.2747 694.3321 695.6648 695.7644 698.5818 890.1548 890.9961 898.6695 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 -0.913900 0.506093 0.505280 0.474468 -0.892526 0.479088 -0.768920 0.521216 0.477292 0.481855 -0.906289 0.476775 -0.909274 0.457859 0.469765 -0.902422 0.479342 0.470944 -0.886220 0.472717 0.470893 0.685220 -0.411705 -0.410255 -0.427296 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 8.9139 0.4939 0.4947 0.5255 8.8925 0.5209 8.7689 0.4788 0.5227 0.5181 8.9063 0.5232 8.9093 0.5421 0.5302 8.9024 0.5207 0.5291 8.8862 0.5273 0.5291 4.3148 9.4117 9.4103 9.4273 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 -0.9139 0.5061 0.5053 0.4745 -0.8925 0.4791 -0.7689 0.5212 0.4773 0.4819 -0.9063 0.4768 -0.9093 0.4579 0.4698 -0.9024 0.4793 0.4709 -0.8862 0.4727 0.4709 0.6852 -0.4117 -0.4103 -0.4273 1.6696 0.7697 0.7711 0.7600 1.7111 0.7929 1.8738 0.7537 0.7576 0.7475 1.6618 0.7997 1.6441 0.7824 0.8018 1.6692 0.7944 0.7676 1.6705 0.7877 0.7635 3.6863 0.9808 0.9849 0.9759 1.6696 0.7697 0.7711 0.7600 1.7111 0.7929 1.8738 0.7537 0.7576 0.7475 1.6618 0.7997 1.6441 0.7824 0.8018 1.6692 0.7944 0.7676 1.6705 0.7877 0.7635 3.6863 0.9808 0.9849 0.9759 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5198 0.5381 0.5392 0.2479 0.2329 0.7596 0.6245 0.7555 0.1362 0.1535 0.1644 0.2084 0.7385 0.8888 0.6187 0.1799 0.7641 0.6656 0.6393 0.7563 0.7104 0.7636 0.9242 0.9541 0.8538 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009821356 -857.951094980606 19.39449 -17.46355 1.93093 5.80110 -5.29851 0.50259 -0.18190 -0.39692 -0.57881 2.07753 5.28066 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:.2046,1.8833,1.4655;.9101,1.3002,1.9637;.5327,2.0335,.4991;1.5119,.069,3.3988;2.3001,-.0434,-1.4601;1.6198,-.5395,-1.9795;-1.9613,.5653,1.2044;-.6647,1.3479,1.3896;3.0766,.0181,-2.0265;-2.6794,1.1996,1.1038;1.9251,.4867,2.6347;2.1347,-.2579,2.0087;2.4027,-1.4464,.8837;1.5492,-1.8912,.8557;2.4443,-.9628,.0314;.9447,2.2177,-.9333;1.501,1.4319,-1.1547;.1328,2.0844,-1.4364;.2968,-1.3161,-2.7067;-.4388,-.8536,-2.2832;.2722,-2.1985,-2.322;-1.9933,-.4712,.1822;-.9446,-1.3588,.4538;-3.2142,-1.1548,.1853;-1.8047,.0677,-1.1174; 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 801.1764799247 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 2.102e-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:.2046,1.8833,1.4655;.9101,1.3002,1.9637;.5327,2.0335,.4991;1.5119,.069,3.3988;2.3001,-.0434,-1.4601;1.6198,-.5395,-1.9795;-1.9613,.5653,1.2044;-.6647,1.3479,1.3896;3.0766,.0181,-2.0265;-2.6794,1.1996,1.1038;1.9251,.4867,2.6347;2.1347,-.2579,2.0087;2.4027,-1.4464,.8837;1.5492,-1.8912,.8557;2.4443,-.9628,.0314;.9447,2.2177,-.9333;1.501,1.4319,-1.1547;.1328,2.0844,-1.4364;.2968,-1.3161,-2.7067;-.4388,-.8536,-2.2832;.2722,-2.1985,-2.322;-1.9933,-.4712,.1822;-.9446,-1.3588,.4538;-3.2142,-1.1548,.1853;-1.8047,.0677,-1.1174; 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 1753 GEPOL Volume 1158.2387 GEPOL Surface-area 855.6655 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02532937 801.17647992 -1659.20180929 -2785.56424726 1126.36243797 -0.07423561 -1710.73110637 852.70577700 2.00623844 51.000039242483 51.000039242483 102.000078484965 -54.242572346646 -4.636685016119 -58.879257362765 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 -681.4623 -681.3267 -681.2490 -531.3663 -530.5721 -530.5651 -530.5429 -530.5107 -530.2477 -530.1852 -191.7551 -35.3157 -34.0296 -33.9754 -31.8426 -30.8021 -30.5956 -30.4457 -30.1629 -29.9424 -29.8757 -17.2447 -17.1022 -16.9930 -16.4133 -16.2639 -16.2198 -16.1664 -15.9948 -15.7313 -14.9568 -14.8058 -13.5500 -13.3886 -12.9964 -12.8094 -12.5953 -12.5313 -12.4142 -12.3063 -11.8850 -11.8036 -11.7164 -11.2664 -11.0192 -10.5411 -10.4549 -10.3592 -10.3034 -10.1037 -10.0360 2.7685 4.0811 4.1971 4.5803 4.9839 5.4192 6.5327 6.9379 7.3373 7.6679 7.9586 8.4923 8.6112 9.2067 9.4785 9.8454 10.2909 10.5298 12.7044 13.0075 13.7487 15.1818 20.6511 21.8535 22.7117 23.0467 23.2562 23.6952 23.9884 24.4292 24.7671 24.9516 25.7181 25.9883 26.2428 26.5432 27.0958 27.4050 27.6195 27.9858 28.1634 28.6601 29.0961 29.8778 30.3906 30.7476 31.2174 31.2504 31.5520 31.8087 32.0725 32.2046 32.5571 32.6550 32.8600 33.2226 33.3912 33.6722 34.2755 34.4116 34.7958 35.3005 35.6955 35.8616 36.6633 36.8112 37.2273 37.7370 37.9549 38.1921 39.0798 40.5165 41.3032 42.3686 45.0461 46.4618 46.5896 46.8018 47.0135 47.5324 47.7534 47.8318 47.9424 47.9983 48.1191 48.1913 48.2969 48.4348 48.4598 48.5789 48.6096 48.6446 49.1715 49.2775 49.3583 49.5281 49.5930 49.9991 51.1727 51.3346 51.7155 52.1541 52.9065 53.1219 53.2414 53.9544 54.4449 56.6690 62.5915 65.8840 66.6052 67.2751 67.6391 67.7453 68.3810 69.2803 69.4254 70.8171 72.8183 73.0208 73.9413 74.5488 74.7520 75.1282 75.8901 78.8553 79.1330 83.4716 87.3565 88.8959 89.3082 270.6819 687.8944 689.7364 692.2623 694.3155 695.6757 695.7733 698.5685 890.1689 891.0019 898.6814 -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 -0.914107 0.506106 0.505236 0.474288 -0.892530 0.479220 -0.768893 0.521520 0.477258 0.481573 -0.906640 0.476917 -0.908907 0.457996 0.469883 -0.902252 0.479402 0.471120 -0.886140 0.472839 0.471011 0.684943 -0.414628 -0.409560 -0.425656 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 8.9141 0.4939 0.4948 0.5257 8.8925 0.5208 8.7689 0.4785 0.5227 0.5184 8.9066 0.5231 8.9089 0.5420 0.5301 8.9023 0.5206 0.5289 8.8861 0.5272 0.5290 4.3151 9.4146 9.4096 9.4257 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 -0.9141 0.5061 0.5052 0.4743 -0.8925 0.4792 -0.7689 0.5215 0.4773 0.4816 -0.9066 0.4769 -0.9089 0.4580 0.4699 -0.9023 0.4794 0.4711 -0.8861 0.4728 0.4710 0.6849 -0.4146 -0.4096 -0.4257 1.6691 0.7699 0.7712 0.7601 1.7112 0.7927 1.8738 0.7535 0.7576 0.7477 1.6614 0.7995 1.6447 0.7821 0.8016 1.6695 0.7943 0.7670 1.6705 0.7875 0.7635 3.6870 0.9766 0.9860 0.9779 1.6691 0.7699 0.7712 0.7601 1.7112 0.7927 1.8738 0.7535 0.7576 0.7477 1.6614 0.7995 1.6447 0.7821 0.8016 1.6695 0.7943 0.7670 1.6705 0.7875 0.7635 3.6870 0.9766 0.9860 0.9779 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5196 0.5377 0.5395 0.2483 0.2334 0.7598 0.6244 0.7555 0.1363 0.1536 0.1644 0.2076 0.7388 0.8894 0.6177 0.1806 0.7643 0.6654 0.6391 0.7568 0.7107 0.7634 0.9203 0.9552 0.8577 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009803032 -857.951111855429 19.54258 -17.57627 1.96632 5.82705 -5.31207 0.51498 -0.15047 -0.43070 -0.58118 2.11409 5.37359 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:.2052,1.8787,1.4639;.9117,1.2941,1.9587;.532,2.0351,.498;1.5161,.0704,3.3986;2.3015,-.0408,-1.459;1.6205,-.5371,-1.9771;-1.9615,.5621,1.2036;-.6642,1.3448,1.3871;3.0776,.0197,-2.026;-2.679,1.1979,1.1066;1.9289,.4873,2.6339;2.1388,-.258,2.0085;2.4023,-1.4458,.8836;1.5473,-1.8879,.854;2.4466,-.9611,.0318;.9494,2.2217,-.9328;1.5042,1.4348,-1.155;.139,2.0932,-1.44;.2978,-1.3166,-2.7005;-.4412,-.8578,-2.2792;.2779,-2.1987,-2.3141;-2.0004,-.4732,.1801;-.9545,-1.3663,.448;-3.2245,-1.1513,.1867;-1.8131,.0658,-1.1191; 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 800.8001071540 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 2.102e-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 0.020 sec Total time needed 0.033 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:.2052,1.8787,1.4639;.9117,1.2941,1.9587;.532,2.0351,.498;1.5161,.0704,3.3986;2.3015,-.0408,-1.459;1.6205,-.5371,-1.9771;-1.9615,.5621,1.2036;-.6642,1.3448,1.3871;3.0776,.0197,-2.026;-2.679,1.1979,1.1066;1.9289,.4873,2.6339;2.1388,-.258,2.0085;2.4023,-1.4458,.8836;1.5473,-1.8879,.854;2.4466,-.9611,.0318;.9494,2.2217,-.9328;1.5042,1.4348,-1.155;.139,2.0932,-1.44;.2978,-1.3166,-2.7005;-.4412,-.8578,-2.2792;.2779,-2.1987,-2.3141;-2.0004,-.4732,.1801;-.9545,-1.3663,.448;-3.2245,-1.1513,.1867;-1.8131,.0658,-1.1191; 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 1158.4338 GEPOL Surface-area 856.4105 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02527350 800.80010715 -1658.82538065 -2784.81598085 1125.99060020 -0.07441291 -1710.72965829 852.70438479 2.00624002 51.000031896991 51.000031896991 102.000063793981 -54.242430762464 -4.636661646475 -58.879092408939 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 -681.4608 -681.3254 -681.2462 -531.3667 -530.5727 -530.5649 -530.5434 -530.5104 -530.2504 -530.1823 -191.7536 -35.3122 -34.0254 -33.9738 -31.8437 -30.8024 -30.5954 -30.4444 -30.1615 -29.9421 -29.8720 -17.2481 -17.1020 -16.9924 -16.4130 -16.2640 -16.2170 -16.1696 -15.9946 -15.7284 -14.9547 -14.8022 -13.5458 -13.3888 -12.9952 -12.8098 -12.5939 -12.5305 -12.4121 -12.3038 -11.8847 -11.8025 -11.7134 -11.2648 -11.0167 -10.5434 -10.4535 -10.3594 -10.3040 -10.1039 -10.0330 2.7669 4.0843 4.1955 4.5770 4.9832 5.4180 6.5306 6.9311 7.3346 7.6621 7.9597 8.4944 8.6110 9.2088 9.4825 9.8438 10.2928 10.5287 12.6988 13.0115 13.7561 15.1792 20.6607 21.8506 22.7089 23.0429 23.2567 23.6939 23.9917 24.4289 24.7654 24.9502 25.7133 25.9861 26.2409 26.5373 27.0921 27.4016 27.6250 27.9798 28.1591 28.6634 29.1041 29.8780 30.3916 30.7456 31.2135 31.2509 31.5542 31.8094 32.0695 32.2062 32.5551 32.6512 32.8610 33.2313 33.3924 33.6685 34.2821 34.4169 34.7850 35.2965 35.6906 35.8649 36.6216 36.7983 37.2242 37.7306 37.9405 38.1787 39.0906 40.5035 41.3122 42.3606 45.0441 46.4566 46.5827 46.8054 47.0142 47.5356 47.7535 47.8307 47.9433 47.9999 48.1193 48.1925 48.2976 48.4341 48.4584 48.5741 48.6087 48.6491 49.1688 49.2737 49.3527 49.5349 49.5918 50.0137 51.1656 51.3389 51.7122 52.1449 52.8941 53.1238 53.2369 53.9409 54.4483 56.6582 62.5856 65.8833 66.5922 67.2758 67.6272 67.7394 68.3800 69.2740 69.4319 70.8138 72.8139 73.0122 73.9446 74.5463 74.7626 75.1427 75.8943 78.8628 79.1362 83.4664 87.3571 88.8858 89.3085 270.6761 687.8953 689.7355 692.2644 694.3097 695.6779 695.7722 698.5692 890.1692 890.9954 898.6743 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 -0.914222 0.506066 0.505257 0.474250 -0.892601 0.479321 -0.768956 0.521505 0.477262 0.481483 -0.906695 0.477051 -0.908799 0.458036 0.469948 -0.902284 0.479424 0.471260 -0.886059 0.472897 0.471036 0.685261 -0.415362 -0.409690 -0.425387 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 8.9142 0.4939 0.4947 0.5257 8.8926 0.5207 8.7690 0.4785 0.5227 0.5185 8.9067 0.5229 8.9088 0.5420 0.5301 8.9023 0.5206 0.5287 8.8861 0.5271 0.5290 4.3147 9.4154 9.4097 9.4254 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 -0.9142 0.5061 0.5053 0.4743 -0.8926 0.4793 -0.7690 0.5215 0.4773 0.4815 -0.9067 0.4771 -0.9088 0.4580 0.4699 -0.9023 0.4794 0.4713 -0.8861 0.4729 0.4710 0.6853 -0.4154 -0.4097 -0.4254 1.6687 0.7699 0.7713 0.7601 1.7112 0.7926 1.8737 0.7536 0.7576 0.7478 1.6614 0.7993 1.6449 0.7820 0.8015 1.6695 0.7943 0.7667 1.6706 0.7874 0.7635 3.6867 0.9757 0.9859 0.9782 1.6687 0.7699 0.7713 0.7601 1.7112 0.7926 1.8737 0.7536 0.7576 0.7478 1.6614 0.7993 1.6449 0.7820 0.8015 1.6695 0.7943 0.7667 1.6706 0.7874 0.7635 3.6867 0.9757 0.9859 0.9782 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.5192 0.5376 0.5398 0.2486 0.2335 0.7598 0.6242 0.7555 0.1363 0.1537 0.1644 0.2074 0.7389 0.8895 0.6174 0.1808 0.7643 0.6653 0.6390 0.7570 0.7109 0.7633 0.9193 0.9550 0.8589 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009794323 -857.951112866764 19.61896 -17.63360 1.98536 5.84826 -5.32497 0.52329 -0.13681 -0.44982 -0.58664 2.13533 5.42758 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:.2063,1.8718,1.4598;.9144,1.2893,1.9548;.5338,2.0337,.4951;1.523,.0724,3.3985;2.304,-.0344,-1.4574;1.6222,-.5361,-1.9694;-1.9576,.5536,1.2025;-.6615,1.3376,1.3819;3.079,.0222,-2.0263;-2.6736,1.1929,1.1156;1.9338,.4896,2.633;2.1446,-.2561,2.0078;2.3977,-1.4444,.8827;1.5401,-1.8815,.851;2.4474,-.9584,.0317;.9567,2.2297,-.9325;1.5093,1.4417,-1.1562;.1498,2.1104,-1.4483;.3007,-1.3184,-2.6899;-.4422,-.8618,-2.273;.2859,-2.1979,-2.2969;-2.0114,-.4786,.176;-.9728,-1.3836,.4326;-3.243,-1.1445,.1905;-1.8282,.062,-1.1233; 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 800.1932048559 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 2.097e-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:.2063,1.8718,1.4598;.9144,1.2893,1.9548;.5338,2.0337,.4951;1.523,.0724,3.3985;2.304,-.0344,-1.4574;1.6222,-.5361,-1.9694;-1.9576,.5536,1.2025;-.6615,1.3376,1.3819;3.079,.0222,-2.0263;-2.6736,1.1929,1.1156;1.9338,.4896,2.633;2.1446,-.2561,2.0078;2.3977,-1.4444,.8827;1.5401,-1.8815,.851;2.4474,-.9584,.0317;.9567,2.2297,-.9325;1.5093,1.4417,-1.1562;.1498,2.1104,-1.4483;.3007,-1.3184,-2.6899;-.4422,-.8618,-2.273;.2859,-2.1979,-2.2969;-2.0114,-.4786,.176;-.9728,-1.3836,.4326;-3.243,-1.1445,.1905;-1.8282,.062,-1.1233; 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 1758 GEPOL Volume 1158.6842 GEPOL Surface-area 857.5349 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02516727 800.19320486 -1658.21837213 -2783.60398177 1125.38560964 -0.07473339 -1710.72786384 852.70269657 2.00624188 51.000021480912 51.000021480912 102.000042961823 -54.242266282677 -4.636633968118 -58.878900250795 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 -681.4574 -681.3296 -681.2425 -531.3566 -530.5728 -530.5655 -530.5477 -530.5119 -530.2526 -530.1834 -191.7582 -35.3071 -34.0229 -33.9681 -31.8432 -30.8029 -30.5951 -30.4439 -30.1600 -29.9408 -29.8678 -17.2574 -17.1018 -16.9902 -16.4144 -16.2648 -16.2144 -16.1737 -15.9938 -15.7236 -14.9500 -14.8003 -13.5405 -13.3874 -12.9921 -12.8131 -12.5902 -12.5276 -12.4099 -12.2988 -11.8845 -11.8008 -11.7139 -11.2633 -11.0117 -10.5458 -10.4509 -10.3614 -10.3034 -10.1037 -10.0307 2.7632 4.0898 4.1936 4.5706 4.9811 5.4171 6.5310 6.9249 7.3264 7.6492 7.9622 8.4967 8.6127 9.2083 9.4830 9.8386 10.3018 10.5342 12.6844 13.0056 13.7718 15.1702 20.6759 21.8459 22.7069 23.0383 23.2527 23.6956 23.9985 24.4268 24.7588 24.9429 25.7044 25.9858 26.2413 26.5279 27.0843 27.3883 27.6301 27.9693 28.1595 28.6736 29.1172 29.8735 30.3901 30.7540 31.2037 31.2535 31.5521 31.8099 32.0679 32.2122 32.5487 32.6428 32.8612 33.2485 33.3907 33.6613 34.2982 34.4272 34.7646 35.2869 35.6856 35.8744 36.5344 36.7881 37.2308 37.7212 37.9169 38.1826 39.0997 40.4753 41.3264 42.3644 45.0334 46.4498 46.5773 46.8084 47.0196 47.5355 47.7512 47.8332 47.9443 48.0035 48.1185 48.1932 48.2991 48.4300 48.4583 48.5629 48.6064 48.6593 49.1693 49.2571 49.3356 49.5423 49.5826 50.0334 51.1591 51.3488 51.7005 52.1320 52.8811 53.1173 53.2317 53.9256 54.4508 56.6391 62.5661 65.8774 66.5674 67.2483 67.5945 67.7185 68.3811 69.2636 69.4358 70.7965 72.8068 73.0062 73.9570 74.5640 74.7629 75.1663 75.8877 78.9097 79.1861 83.4595 87.3374 88.8689 89.2965 270.6549 687.8919 689.7406 692.2670 694.2983 695.6731 695.7726 698.5862 890.1659 890.9756 898.6518 -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 -0.914496 0.505984 0.505259 0.474275 -0.892702 0.479421 -0.769257 0.521533 0.477291 0.481543 -0.906738 0.477217 -0.908733 0.458083 0.469984 -0.902419 0.479547 0.471487 -0.885892 0.472962 0.471024 0.686169 -0.415412 -0.410500 -0.425628 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 8.9145 0.4940 0.4947 0.5257 8.8927 0.5206 8.7693 0.4785 0.5227 0.5185 8.9067 0.5228 8.9087 0.5419 0.5300 8.9024 0.5205 0.5285 8.8859 0.5270 0.5290 4.3138 9.4154 9.4105 9.4256 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 -0.9145 0.5060 0.5053 0.4743 -0.8927 0.4794 -0.7693 0.5215 0.4773 0.4815 -0.9067 0.4772 -0.9087 0.4581 0.4700 -0.9024 0.4795 0.4715 -0.8859 0.4730 0.4710 0.6862 -0.4154 -0.4105 -0.4256 1.6678 0.7700 0.7714 0.7601 1.7111 0.7925 1.8734 0.7537 0.7576 0.7477 1.6615 0.7990 1.6450 0.7820 0.8015 1.6692 0.7941 0.7661 1.6710 0.7872 0.7636 3.6855 0.9758 0.9847 0.9777 1.6678 0.7700 0.7714 0.7601 1.7111 0.7925 1.8734 0.7537 0.7576 0.7477 1.6615 0.7990 1.6450 0.7820 0.8015 1.6692 0.7941 0.7661 1.6710 0.7872 0.7636 3.6855 0.9758 0.9847 0.9777 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5188 0.5375 0.5399 0.2491 0.2337 0.7598 0.6239 0.7555 0.1364 0.1538 0.1646 0.2074 0.7388 0.8894 0.6170 0.1809 0.7643 0.6651 0.6386 0.7573 0.7111 0.7632 0.9192 0.9538 0.8598 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009782422 -857.951106306233 19.75609 -17.73024 2.02585 5.89879 -5.36057 0.53822 -0.09343 -0.48601 -0.57944 2.17474 5.52774 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:.2088,1.8634,1.454;.9202,1.2836,1.9472;.5352,2.0364,.4909;1.5325,.0796,3.3997;2.307,-.0254,-1.4553;1.6221,-.5288,-1.9614;-1.9463,.5369,1.2015;-.6554,1.3255,1.3739;3.0808,.0252,-2.0264;-2.661,1.1808,1.1336;1.941,.4935,2.631;2.1485,-.2555,2.0085;2.3856,-1.4442,.8804;1.5218,-1.8691,.8466;2.4441,-.9546,.0317;.9668,2.2412,-.932;1.5158,1.4508,-1.1567;.1661,2.1363,-1.461;.3052,-1.3242,-2.6736;-.4424,-.8671,-2.2652;.2966,-2.1969,-2.2648;-2.0238,-.4883,.1688;-.9974,-1.4114,.405;-3.2673,-1.135,.1937;-1.8461,.0585,-1.1297; 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 799.5699042893 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 2.086e-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:.2088,1.8634,1.454;.9202,1.2836,1.9472;.5352,2.0364,.4909;1.5325,.0796,3.3997;2.307,-.0254,-1.4553;1.6221,-.5288,-1.9614;-1.9463,.5369,1.2015;-.6554,1.3255,1.3739;3.0808,.0252,-2.0264;-2.661,1.1808,1.1336;1.941,.4935,2.631;2.1485,-.2555,2.0085;2.3856,-1.4442,.8804;1.5218,-1.8691,.8466;2.4441,-.9546,.0317;.9668,2.2412,-.932;1.5158,1.4508,-1.1567;.1661,2.1363,-1.461;.3052,-1.3242,-2.6736;-.4424,-.8671,-2.2652;.2966,-2.1969,-2.2648;-2.0238,-.4883,.1688;-.9974,-1.4114,.405;-3.2673,-1.135,.1937;-1.8461,.0585,-1.1297; 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 1766 GEPOL Volume 1158.5237 GEPOL Surface-area 858.0220 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02504450 799.56990429 -1657.59494879 -2782.34582729 1124.75087851 -0.07508840 -1710.72419204 852.69914755 2.00624593 51.000013759079 51.000013759079 102.000027518159 -54.241925023749 -4.636615398593 -58.878540422342 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 -681.4479 -681.3427 -681.2370 -531.3429 -530.5728 -530.5631 -530.5525 -530.5157 -530.2538 -530.1869 -191.7667 -35.3008 -34.0239 -33.9574 -31.8399 -30.8036 -30.5960 -30.4425 -30.1585 -29.9392 -29.8637 -17.2683 -17.1041 -16.9843 -16.4192 -16.2649 -16.2114 -16.1739 -15.9947 -15.7167 -14.9428 -14.8008 -13.5353 -13.3862 -12.9851 -12.8178 -12.5866 -12.5229 -12.4099 -12.2934 -11.8837 -11.7979 -11.7191 -11.2625 -11.0041 -10.5485 -10.4481 -10.3623 -10.3030 -10.1034 -10.0294 2.7580 4.0991 4.1924 4.5606 4.9793 5.4173 6.5344 6.9220 7.3123 7.6334 7.9675 8.4982 8.6163 9.2104 9.4850 9.8263 10.3193 10.5408 12.6624 12.9888 13.7979 15.1578 20.6979 21.8368 22.7015 23.0301 23.2496 23.6934 24.0092 24.4298 24.7514 24.9339 25.6831 25.9863 26.2425 26.5188 27.0717 27.3737 27.6372 27.9520 28.1615 28.6893 29.1442 29.8643 30.3871 30.7641 31.1878 31.2729 31.5569 31.8078 32.0652 32.2185 32.5419 32.6272 32.8622 33.2752 33.3914 33.6510 34.3160 34.4335 34.7481 35.2783 35.6826 35.9029 36.4091 36.7899 37.2492 37.7084 37.8948 38.2236 39.1241 40.4417 41.3432 42.3777 45.0126 46.4383 46.5681 46.8142 47.0326 47.5324 47.7467 47.8329 47.9466 48.0099 48.1159 48.1951 48.3037 48.4195 48.4560 48.5459 48.6040 48.6752 49.1649 49.2339 49.3083 49.5484 49.5800 50.0549 51.1442 51.3645 51.6876 52.1053 52.8610 53.1076 53.2296 53.9132 54.4562 56.6178 62.5333 65.8633 66.5224 67.1957 67.5483 67.6996 68.3949 69.2480 69.4485 70.7628 72.7990 73.0145 73.9714 74.5851 74.7763 75.1881 75.8731 78.9834 79.2809 83.4528 87.3002 88.8456 89.2755 270.6228 687.8873 689.7539 692.2771 694.2804 695.6627 695.7848 698.6153 890.1591 890.9446 898.6203 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 -0.915190 0.505836 0.505298 0.474348 -0.892878 0.479507 -0.769588 0.521516 0.477339 0.481782 -0.906553 0.477350 -0.908758 0.458050 0.469929 -0.902599 0.479705 0.471743 -0.885659 0.473079 0.470933 0.687824 -0.414364 -0.412028 -0.426622 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 8.9152 0.4942 0.4947 0.5257 8.8929 0.5205 8.7696 0.4785 0.5227 0.5182 8.9066 0.5226 8.9088 0.5420 0.5301 8.9026 0.5203 0.5283 8.8857 0.5269 0.5291 4.3122 9.4144 9.4120 9.4266 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 -0.9152 0.5058 0.5053 0.4743 -0.8929 0.4795 -0.7696 0.5215 0.4773 0.4818 -0.9066 0.4774 -0.9088 0.4580 0.4699 -0.9026 0.4797 0.4717 -0.8857 0.4731 0.4709 0.6878 -0.4144 -0.4120 -0.4266 1.6662 0.7701 0.7715 0.7601 1.7109 0.7924 1.8732 0.7537 0.7576 0.7475 1.6619 0.7988 1.6448 0.7821 0.8016 1.6689 0.7939 0.7655 1.6715 0.7870 0.7639 3.6833 0.9776 0.9826 0.9762 1.6662 0.7701 0.7715 0.7601 1.7109 0.7924 1.8732 0.7537 0.7576 0.7475 1.6619 0.7988 1.6448 0.7821 0.8016 1.6689 0.7939 0.7655 1.6715 0.7870 0.7639 3.6833 0.9776 0.9826 0.9762 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5182 0.5373 0.5395 0.2496 0.2338 0.7597 0.6235 0.7554 0.1365 0.1540 0.1649 0.2078 0.7385 0.8891 0.6170 0.1808 0.7641 0.6651 0.6381 0.7577 0.7113 0.7630 0.9202 0.9516 0.8599 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009774296 -857.951067538477 19.92391 -17.85200 2.07191 5.99043 -5.41342 0.57700 -0.00564 -0.54793 -0.55357 2.22085 5.64495 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:.2089,1.8697,1.4558;.9191,1.2894,1.9501;.5351,2.0377,.4919;1.5256,.0788,3.3995;2.3046,-.0284,-1.4565;1.6212,-.5316,-1.9648;-1.9431,.5388,1.2031;-.6555,1.33,1.3764;3.0794,.0233,-2.0262;-2.6592,1.18,1.1322;1.9363,.4934,2.6324;2.1434,-.2547,2.0093;2.3816,-1.4459,.8802;1.5185,-1.8719,.8486;2.4385,-.9577,.031;.9609,2.2369,-.9331;1.5115,1.4475,-1.1568;.1579,2.1259,-1.4558;.3035,-1.3232,-2.6806;-.4411,-.8624,-2.2709;.2902,-2.1955,-2.2718;-2.0118,-.487,.1713;-.984,-1.4042,.4116;-3.252,-1.1394,.1907;-1.8312,.0617,-1.1273; 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 800.3034767872 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 2.085e-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 0.028 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:.2089,1.8697,1.4558;.9191,1.2894,1.9501;.5351,2.0377,.4919;1.5256,.0788,3.3995;2.3046,-.0284,-1.4565;1.6212,-.5316,-1.9648;-1.9431,.5388,1.2031;-.6555,1.33,1.3764;3.0794,.0233,-2.0262;-2.6592,1.18,1.1322;1.9363,.4934,2.6324;2.1434,-.2547,2.0093;2.3816,-1.4459,.8802;1.5185,-1.8719,.8486;2.4385,-.9577,.031;.9609,2.2369,-.9331;1.5115,1.4475,-1.1568;.1579,2.1259,-1.4558;.3035,-1.3232,-2.6806;-.4411,-.8624,-2.2709;.2902,-2.1955,-2.2718;-2.0118,-.487,.1713;-.984,-1.4042,.4116;-3.252,-1.1394,.1907;-1.8312,.0617,-1.1273; 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 1762 GEPOL Volume 1158.1893 GEPOL Surface-area 856.8980 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02521799 800.30347679 -1658.32869478 -2783.79974484 1125.47105006 -0.07476457 -1710.73266685 852.70744885 2.00623633 51.000019472554 51.000019472554 102.000038945108 -54.242884523594 -4.636746836016 -58.879631359610 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 -681.4417 -681.3579 -681.2344 -531.3430 -530.5724 -530.5617 -530.5498 -530.5184 -530.2508 -530.1868 -191.7631 -35.3085 -34.0354 -33.9566 -31.8391 -30.8049 -30.5990 -30.4458 -30.1630 -29.9417 -29.8719 -17.2641 -17.1060 -16.9870 -16.4200 -16.2667 -16.2167 -16.1720 -15.9977 -15.7215 -14.9470 -14.8098 -13.5408 -13.3875 -12.9853 -12.8194 -12.5905 -12.5249 -12.4166 -12.2970 -11.8840 -11.8004 -11.7256 -11.2644 -11.0057 -10.5478 -10.4497 -10.3620 -10.3032 -10.1037 -10.0327 2.7615 4.0973 4.1969 4.5659 4.9837 5.4221 6.5422 6.9349 7.3185 7.6430 7.9716 8.5002 8.6176 9.2090 9.4859 9.8289 10.3200 10.5368 12.6809 12.9894 13.7954 15.1731 20.6836 21.8391 22.7050 23.0297 23.2520 23.6953 24.0086 24.4362 24.7518 24.9394 25.6867 25.9866 26.2456 26.5286 27.0779 27.3858 27.6344 27.9571 28.1653 28.6895 29.1343 29.8651 30.3909 30.7621 31.1981 31.2685 31.5486 31.8179 32.0657 32.2145 32.5455 32.6284 32.8612 33.2644 33.3938 33.6592 34.3195 34.4453 34.7581 35.2856 35.6891 35.9026 36.4881 36.7993 37.2571 37.7145 37.9292 38.2344 39.1234 40.4836 41.3383 42.3892 45.0274 46.4441 46.5860 46.8169 47.0391 47.5274 47.7453 47.8348 47.9434 48.0075 48.1149 48.1925 48.3015 48.4237 48.4582 48.5470 48.6044 48.6715 49.1675 49.2463 49.3177 49.5447 49.5815 50.0365 51.1495 51.3662 51.6986 52.1108 52.8738 53.1120 53.2429 53.9309 54.4563 56.6299 62.5585 65.8796 66.5594 67.2097 67.5689 67.7159 68.4076 69.2489 69.4474 70.7739 72.8205 73.0378 73.9800 74.5979 74.7687 75.1811 75.8560 78.9885 79.2886 83.4787 87.3120 88.8825 89.2723 270.6515 687.8940 689.7571 692.2843 694.2940 695.6578 695.7841 698.6206 890.1602 890.9660 898.6397 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 -0.915145 0.505819 0.505258 0.474440 -0.892870 0.479460 -0.769125 0.521498 0.477317 0.481853 -0.906377 0.477243 -0.908999 0.457917 0.469849 -0.902548 0.479669 0.471592 -0.885820 0.473013 0.470881 0.686606 -0.412631 -0.411689 -0.427209 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 8.9151 0.4942 0.4947 0.5256 8.8929 0.5205 8.7691 0.4785 0.5227 0.5181 8.9064 0.5228 8.9090 0.5421 0.5302 8.9025 0.5203 0.5284 8.8858 0.5270 0.5291 4.3134 9.4126 9.4117 9.4272 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 -0.9151 0.5058 0.5053 0.4744 -0.8929 0.4795 -0.7691 0.5215 0.4773 0.4819 -0.9064 0.4772 -0.9090 0.4579 0.4698 -0.9025 0.4797 0.4716 -0.8858 0.4730 0.4709 0.6866 -0.4126 -0.4117 -0.4272 1.6666 0.7701 0.7715 0.7600 1.7109 0.7925 1.8736 0.7535 0.7576 0.7474 1.6621 0.7990 1.6444 0.7825 0.8017 1.6690 0.7940 0.7659 1.6713 0.7872 0.7639 3.6847 0.9799 0.9830 0.9755 1.6666 0.7701 0.7715 0.7600 1.7109 0.7925 1.8736 0.7535 0.7576 0.7474 1.6621 0.7990 1.6444 0.7825 0.8017 1.6690 0.7940 0.7659 1.6713 0.7872 0.7639 3.6847 0.9799 0.9830 0.9755 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5186 0.5374 0.5392 0.2493 0.2337 0.7597 0.6236 0.7555 0.1364 0.1540 0.1648 0.2081 0.7384 0.8893 0.6176 0.1804 0.7640 0.6652 0.6383 0.7575 0.7110 0.7631 0.9223 0.9520 0.8579 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009791225 -857.951117895257 19.80278 -17.76183 2.04095 5.97118 -5.40223 0.56896 -0.01967 -0.52585 -0.54551 2.18787 5.56112 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:.2113,1.8705,1.4531;.9232,1.294,1.9497;.5379,2.0391,.4895;1.5256,.084,3.4;2.3038,-.025,-1.4562;1.6209,-.5306,-1.9629;-1.9325,.5277,1.204;-.6496,1.3234,1.373;3.0789,.0238,-2.0257;-2.6503,1.1678,1.144;1.9381,.4957,2.6323;2.1409,-.2538,2.01;2.3696,-1.4473,.8794;1.5026,-1.8649,.8472;2.4302,-.9577,.0315;.9632,2.2418,-.9345;1.5122,1.4517,-1.1595;.1614,2.1349,-1.4587;.304,-1.3263,-2.6749;-.4402,-.8609,-2.2698;.2907,-2.1936,-2.256;-2.0106,-.4922,.1677;-.9888,-1.4168,.3998;-3.2547,-1.1366,.1862;-1.8297,.0625,-1.1285; 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 800.5429087729 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 2.079e-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 0.035 sec Total time needed 0.048 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:.2113,1.8705,1.4531;.9232,1.294,1.9497;.5379,2.0391,.4895;1.5256,.084,3.4;2.3038,-.025,-1.4562;1.6209,-.5306,-1.9629;-1.9325,.5277,1.204;-.6496,1.3234,1.373;3.0789,.0238,-2.0257;-2.6503,1.1678,1.144;1.9381,.4957,2.6323;2.1409,-.2538,2.01;2.3696,-1.4473,.8794;1.5026,-1.8649,.8472;2.4302,-.9577,.0315;.9632,2.2418,-.9345;1.5122,1.4517,-1.1595;.1614,2.1349,-1.4587;.304,-1.3263,-2.6749;-.4402,-.8609,-2.2698;.2907,-2.1936,-2.256;-2.0106,-.4922,.1677;-.9888,-1.4168,.3998;-3.2547,-1.1366,.1862;-1.8297,.0625,-1.1285; 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 1761 GEPOL Volume 1157.5942 GEPOL Surface-area 856.0069 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02531679 800.54290877 -1658.56822556 -2784.25566754 1125.68744198 -0.07468540 -1710.73647011 852.71115332 2.00623208 51.000021651431 51.000021651431 102.000043302863 -54.243361204018 -4.636849256083 -58.880210460100 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 -681.4377 -681.3629 -681.2364 -531.3363 -530.5707 -530.5579 -530.5493 -530.5203 -530.2508 -530.1896 -191.7601 -35.3138 -34.0408 -33.9575 -31.8324 -30.8052 -30.6015 -30.4471 -30.1645 -29.9437 -29.8772 -17.2609 -17.1057 -16.9811 -16.4188 -16.2689 -16.2191 -16.1737 -15.9955 -15.7251 -14.9499 -14.8142 -13.5445 -13.3881 -12.9852 -12.8242 -12.5936 -12.5234 -12.4191 -12.2955 -11.8866 -11.8022 -11.7297 -11.2658 -11.0064 -10.5472 -10.4483 -10.3615 -10.3027 -10.1047 -10.0364 2.7613 4.1026 4.1996 4.5650 4.9872 5.4264 6.5525 6.9413 7.3151 7.6441 7.9784 8.4987 8.6231 9.2076 9.4835 9.8292 10.3277 10.5357 12.6839 12.9922 13.8156 15.1843 20.6872 21.8455 22.7024 23.0270 23.2511 23.6977 24.0141 24.4357 24.7480 24.9388 25.6790 25.9861 26.2506 26.5347 27.0786 27.3811 27.6398 27.9512 28.1699 28.6992 29.1455 29.8661 30.3865 30.7701 31.1917 31.2729 31.5443 31.8275 32.0589 32.2079 32.5477 32.6193 32.8540 33.2700 33.3974 33.6624 34.3295 34.4564 34.7597 35.2919 35.6945 35.9278 36.4721 36.8102 37.2761 37.7203 37.9440 38.2856 39.1404 40.4990 41.3478 42.4043 45.0307 46.4537 46.5921 46.8194 47.0490 47.5198 47.7437 47.8369 47.9425 48.0056 48.1136 48.1940 48.3031 48.4228 48.4593 48.5443 48.6039 48.6769 49.1722 49.2626 49.3204 49.5374 49.5882 50.0258 51.1457 51.3716 51.6958 52.0984 52.8735 53.1086 53.2489 53.9360 54.4581 56.6390 62.5741 65.8731 66.5641 67.2299 67.5712 67.7359 68.4293 69.2414 69.4559 70.7706 72.8322 73.0428 73.9843 74.6132 74.7617 75.1815 75.8466 79.0033 79.3159 83.4941 87.3172 88.9009 89.2840 270.6742 687.8993 689.7708 692.2931 694.2890 695.6517 695.7908 698.6366 890.1646 890.9783 898.6498 -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 -0.915455 0.505672 0.505171 0.474483 -0.892887 0.479382 -0.768778 0.521465 0.477270 0.482044 -0.906149 0.477172 -0.909032 0.457768 0.469651 -0.902548 0.479717 0.471586 -0.885925 0.473105 0.470816 0.686210 -0.411700 -0.411529 -0.427508 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 8.9155 0.4943 0.4948 0.5255 8.8929 0.5206 8.7688 0.4785 0.5227 0.5180 8.9061 0.5228 8.9090 0.5422 0.5303 8.9025 0.5203 0.5284 8.8859 0.5269 0.5292 4.3138 9.4117 9.4115 9.4275 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 -0.9155 0.5057 0.5052 0.4745 -0.8929 0.4794 -0.7688 0.5215 0.4773 0.4820 -0.9061 0.4772 -0.9090 0.4578 0.4697 -0.9025 0.4797 0.4716 -0.8859 0.4731 0.4708 0.6862 -0.4117 -0.4115 -0.4275 1.6662 0.7702 0.7715 0.7600 1.7108 0.7925 1.8740 0.7533 0.7576 0.7472 1.6625 0.7991 1.6443 0.7829 0.8019 1.6689 0.7939 0.7658 1.6713 0.7872 0.7641 3.6851 0.9812 0.9831 0.9750 1.6662 0.7702 0.7715 0.7600 1.7108 0.7925 1.8740 0.7533 0.7576 0.7472 1.6625 0.7991 1.6443 0.7829 0.8019 1.6689 0.7939 0.7658 1.6713 0.7872 0.7641 3.6851 0.9812 0.9831 0.9750 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.5189 0.5374 0.5385 0.2492 0.2338 0.7596 0.6235 0.7555 0.1363 0.1540 0.1649 0.2084 0.7382 0.8895 0.6179 0.1801 0.7637 0.6656 0.6382 0.7576 0.7107 0.7630 0.9229 0.9522 0.8574 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 11 12 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009800510 -857.951129749005 19.80846 -17.76996 2.03849 6.01360 -5.42614 0.58747 0.03360 -0.55449 -0.52089 2.18447 5.55247 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:.2113,1.8705,1.4531;.9232,1.294,1.9497;.5379,2.0391,.4895;1.5256,.084,3.4;2.3038,-.025,-1.4562;1.6209,-.5306,-1.9629;-1.9325,.5277,1.204;-.6496,1.3234,1.373;3.0789,.0238,-2.0257;-2.6503,1.1678,1.144;1.9381,.4957,2.6323;2.1409,-.2538,2.01;2.3696,-1.4473,.8794;1.5026,-1.8649,.8472;2.4302,-.9577,.0315;.9632,2.2418,-.9345;1.5122,1.4517,-1.1595;.1614,2.1349,-1.4587;.304,-1.3263,-2.6749;-.4402,-.8609,-2.2698;.2907,-2.1936,-2.256;-2.0106,-.4922,.1677;-.9888,-1.4168,.3998;-3.2547,-1.1366,.1862;-1.8297,.0625,-1.1285; 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 800.5429087729 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 2.079e-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:.2113,1.8705,1.4531;.9232,1.294,1.9497;.5379,2.0391,.4895;1.5256,.084,3.4;2.3038,-.025,-1.4562;1.6209,-.5306,-1.9629;-1.9325,.5277,1.204;-.6496,1.3234,1.373;3.0789,.0238,-2.0257;-2.6503,1.1678,1.144;1.9381,.4957,2.6323;2.1409,-.2538,2.01;2.3696,-1.4473,.8794;1.5026,-1.8649,.8472;2.4302,-.9577,.0315;.9632,2.2418,-.9345;1.5122,1.4517,-1.1595;.1614,2.1349,-1.4587;.304,-1.3263,-2.6749;-.4402,-.8609,-2.2698;.2907,-2.1936,-2.256;-2.0106,-.4922,.1677;-.9888,-1.4168,.3998;-3.2547,-1.1366,.1862;-1.8297,.0625,-1.1285; 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 1761 GEPOL Volume 1157.5942 GEPOL Surface-area 856.0069 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02531358 800.54290877 -1658.56822235 -2784.25575047 1125.68752812 -0.07468450 -1710.73630222 852.71098864 2.00623227 51.000021651488 51.000021651488 102.000043302976 -54.243355775727 -4.636849375758 -58.880205151485 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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25.6788 25.9862 26.2509 26.5352 27.0788 27.3810 27.6398 27.9514 28.1697 28.6992 29.1454 29.8661 30.3865 30.7703 31.1918 31.2729 31.5446 31.8276 32.0587 32.2078 32.5478 32.6192 32.8537 33.2700 33.3974 33.6623 34.3292 34.4563 34.7595 35.2918 35.6944 35.9276 36.4720 36.8099 37.2757 37.7200 37.9438 38.2854 39.1401 40.4989 41.3475 42.4043 45.0301 46.4534 46.5916 46.8187 47.0484 47.5200 47.7439 47.8372 47.9427 48.0060 48.1139 48.1943 48.3034 48.4226 48.4598 48.5444 48.6047 48.6774 49.1724 49.2622 49.3202 49.5376 49.5882 50.0249 51.1457 51.3712 51.6958 52.0981 52.8736 53.1087 53.2493 53.9364 54.4579 56.6387 62.5735 65.8728 66.5646 67.2293 67.5712 67.7357 68.4297 69.2417 69.4560 70.7697 72.8326 73.0425 73.9844 74.6135 74.7620 75.1817 75.8469 79.0026 79.3153 83.4935 87.3166 88.9005 89.2834 270.6734 687.9000 689.7708 692.2943 694.2892 695.6524 695.7910 698.6333 890.1643 890.9786 898.6498 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H 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