Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3547,.179,-.8235;.1026,-.631,.2819;-.8792,.456,-1.4893;.8987,1.3919,-.4149;1.223,-.5611,-1.7359;-2.175,.8991,-.5636;2.3639,-1.1788,-1.2964;1.9807,-1.9956,1.6677;-3.2096,4.1471,.1823;-3.0458,-.8701,2.2085;3.2413,-1.6996,-.9563;3.9925,-1.0911,-1.0139;-2.8772,1.1937,.0662;-2.7188,2.205,.2515;3.1108,-1.9426,.0452;-2.7259,.6628,.9418;-2.4528,3.6262,.4798;-2.4027,3.7836,1.4304;2.8811,-2.2756,1.4603;2.8629,-3.2375,1.5405;-2.4421,-.118,2.1775;-1.5716,-.5088,2.0301;1.4088,-.0909,-2.5581; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 656.5135622341 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.972e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.024 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3547,.179,-.8235;.1026,-.631,.2819;-.8792,.456,-1.4893;.8987,1.3919,-.4149;1.223,-.5611,-1.7359;-2.175,.8991,-.5636;2.3639,-1.1788,-1.2964;1.9807,-1.9956,1.6677;-3.2096,4.1471,.1823;-3.0458,-.8701,2.2085;3.2413,-1.6996,-.9563;3.9925,-1.0911,-1.0139;-2.8772,1.1937,.0662;-2.7188,2.205,.2515;3.1108,-1.9426,.0452;-2.7259,.6628,.9418;-2.4528,3.6262,.4798;-2.4027,3.7836,1.4304;2.8811,-2.2756,1.4603;2.8629,-3.2375,1.5405;-2.4421,-.118,2.1775;-1.5716,-.5088,2.0301;1.4088,-.0909,-2.5581; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1647 GEPOL Volume 1055.7004 GEPOL Surface-area 802.0866 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16311101 656.51356223 -1438.67667324 -2379.10297580 940.42630256 -0.14825367 -1559.40853792 777.24542691 2.00632707 46.000008616817 46.000008616817 92.000017233633 -49.263892928906 -4.187341675862 -53.451234604768 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0207 -681.7221 -681.5591 -532.0230 -532.0148 -531.2202 -531.2190 -531.1714 -530.7055 -192.2111 -35.7699 -34.5441 -34.3467 -32.4512 -32.4196 -31.1697 -31.1034 -30.9692 -30.4354 -18.0035 -17.6516 -17.6228 -17.5381 -17.3324 -16.7137 -16.7088 -16.6749 -16.1373 -15.3640 -15.2203 -14.0022 -13.7797 -13.2559 -13.0776 -13.0160 -12.8339 -12.6544 -12.4828 -12.2276 -12.1216 -11.6447 -11.4579 -11.1587 -11.0369 -10.9182 -10.5196 2.9665 3.3283 3.8634 4.1744 4.8559 5.5351 5.5793 5.9710 6.2748 6.9786 7.8851 7.9627 8.5796 9.2764 9.7494 9.8200 10.3121 12.4256 12.7229 13.1481 14.8044 20.8827 21.5867 21.7719 22.2115 22.4646 22.8908 23.6243 23.9873 24.1036 24.7493 25.4441 25.7857 25.9375 26.0198 26.3312 26.8697 27.3790 27.9928 28.2670 28.7807 29.5386 29.8517 30.6597 30.7296 30.9994 31.4322 31.5705 31.6853 31.9534 32.1872 32.5136 32.7825 32.8997 33.5604 33.8646 34.2387 34.6756 35.1696 35.6695 35.9421 36.7113 36.9707 37.4640 38.1146 39.1045 39.7042 41.3951 42.7122 44.8234 45.9453 45.9995 46.2009 46.3946 46.6607 46.9009 47.1901 47.3267 47.4806 47.6267 47.6770 47.7227 48.0034 48.1687 48.5062 48.6911 48.8667 48.9305 49.1584 49.6221 49.9987 50.1622 51.2315 51.7309 52.1717 52.7086 53.2561 56.0871 62.1053 64.6566 64.7423 64.9974 65.6249 66.2116 67.0753 68.4047 70.3696 71.9384 72.0076 72.1011 72.5195 73.3569 76.4741 77.8601 78.5549 80.4022 82.6003 87.0357 88.8521 88.9640 270.5019 687.5306 687.9878 691.2444 693.9884 697.2392 697.5287 890.0345 890.4467 898.3941 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.712924 -0.400881 -0.423565 -0.393153 -0.770718 0.523210 0.545943 0.488208 0.492530 0.490449 -0.859150 0.515816 -0.882178 0.520816 0.520663 0.518310 -0.852783 0.492199 -0.854386 0.492111 -0.857374 0.484682 0.496326 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2871 9.4009 9.4236 9.3932 8.7707 0.4768 0.4541 0.5118 0.5075 0.5096 8.8592 0.4842 8.8822 0.4792 0.4793 0.4817 8.8528 0.5078 8.8544 0.5079 8.8574 0.5153 0.5037 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7129 -0.4009 -0.4236 -0.3932 -0.7707 0.5232 0.5459 0.4882 0.4925 0.4904 -0.8592 0.5158 -0.8822 0.5208 0.5207 0.5183 -0.8528 0.4922 -0.8544 0.4921 -0.8574 0.4847 0.4963 3.6396 0.9970 0.9837 1.0139 1.8768 0.7514 0.7146 0.7520 0.7428 0.7449 1.7477 0.7235 1.7220 0.7515 0.7506 0.7557 1.7355 0.7431 1.7325 0.7431 1.7286 0.7601 0.7359 3.6396 0.9970 0.9837 1.0139 1.8768 0.7514 0.7146 0.7520 0.7428 0.7449 1.7477 0.7235 1.7220 0.7515 0.7506 0.7557 1.7355 0.7431 1.7325 0.7431 1.7286 0.7601 0.7359 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9218 0.8050 0.9830 0.8585 0.1379 0.2526 0.7254 0.6077 0.4555 0.7388 0.7429 0.7454 0.7213 0.5194 0.5193 0.5271 0.2326 0.2308 0.2285 0.7432 0.7436 0.7337 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007467465 -782.101041911880 -2.24608 1.82023 -0.42585 -1.93575 1.22647 -0.70928 7.25429 -5.45996 1.79433 1.97586 5.02225 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3543,.18,-.8232;.1047,-.6286,.2846;-.8801,.4538,-1.4888;.8971,1.3948,-.4171;1.2233,-.561,-1.7347;-2.1753,.8989,-.5618;2.365,-1.1785,-1.2948;1.9857,-1.9973,1.6696;-3.2151,4.1452,.1844;-3.0449,-.8687,2.2062;3.2424,-1.6996,-.9568;3.994,-1.0904,-1.013;-2.878,1.1941,.0668;-2.7207,2.2063,.2487;3.1121,-1.9444,.0441;-2.7262,.6665,.9446;-2.4552,3.6281,.4782;-2.4036,3.7829,1.4292;2.8836,-2.282,1.4586;2.8611,-3.2434,1.5395;-2.4419,-.1159,2.1773;-1.5713,-.5055,2.0274;1.4095,-.0915,-2.5573; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 656.3733339076 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.971e-02 Time for diagonalization 0.005 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 0.017 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3543,.18,-.8232;.1047,-.6286,.2846;-.8801,.4538,-1.4888;.8971,1.3948,-.4171;1.2233,-.561,-1.7347;-2.1753,.8989,-.5618;2.365,-1.1785,-1.2948;1.9857,-1.9973,1.6696;-3.2151,4.1452,.1844;-3.0449,-.8687,2.2062;3.2424,-1.6996,-.9568;3.994,-1.0904,-1.013;-2.878,1.1941,.0668;-2.7207,2.2063,.2487;3.1121,-1.9444,.0441;-2.7262,.6665,.9446;-2.4552,3.6281,.4782;-2.4036,3.7829,1.4292;2.8836,-2.282,1.4586;2.8611,-3.2434,1.5395;-2.4419,-.1159,2.1773;-1.5713,-.5055,2.0274;1.4095,-.0915,-2.5573; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1645 GEPOL Volume 1055.6927 GEPOL Surface-area 802.1561 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16311365 656.37333391 -1438.53644756 -2378.81879752 940.28234996 -0.14833549 -1559.40735891 777.24424526 2.00632860 46.000009513702 46.000009513702 92.000019027404 -49.263707523058 -4.187306308592 -53.451013831650 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0222 -681.7219 -681.5579 -532.0345 -532.0140 -531.2228 -531.2192 -531.1751 -530.6943 -192.2115 -35.7671 -34.5437 -34.3430 -32.4516 -32.4218 -31.1748 -31.1054 -30.9727 -30.4285 -18.0022 -17.6490 -17.6224 -17.5394 -17.3298 -16.7177 -16.7123 -16.6777 -16.1344 -15.3622 -15.2173 -14.0015 -13.7801 -13.2552 -13.0799 -13.0172 -12.8331 -12.6554 -12.4852 -12.2282 -12.1205 -11.6441 -11.4555 -11.1605 -11.0376 -10.9195 -10.5157 2.9671 3.3273 3.8646 4.1740 4.8529 5.5366 5.5794 5.9728 6.2735 6.9781 7.8826 7.9655 8.5772 9.2750 9.7540 9.8171 10.3142 12.4270 12.7198 13.1447 14.7966 20.8800 21.5832 21.7764 22.2125 22.4647 22.8866 23.6235 23.9873 24.1028 24.7456 25.4502 25.7852 25.9393 26.0215 26.3362 26.8719 27.3789 27.9847 28.2674 28.7781 29.5370 29.8549 30.6605 30.7283 31.0026 31.4314 31.5818 31.6860 31.9546 32.1844 32.5130 32.7848 32.9011 33.5624 33.8623 34.2436 34.6749 35.1667 35.6705 35.9413 36.7072 36.9623 37.4593 38.1072 39.1250 39.7036 41.3899 42.7178 44.8207 45.9418 45.9943 46.1996 46.3914 46.6559 46.8914 47.1865 47.3247 47.4800 47.6271 47.6743 47.7205 47.9994 48.1721 48.5026 48.6826 48.8638 48.9183 49.1562 49.6191 49.9983 50.1624 51.2302 51.7280 52.1750 52.7026 53.2588 56.0805 62.0912 64.6674 64.7396 64.9927 65.6177 66.2212 67.0575 68.3811 70.3626 71.9516 72.0057 72.1084 72.5174 73.3540 76.4708 77.8826 78.5359 80.3938 82.5899 87.0368 88.8383 88.9568 270.4902 687.5368 687.9851 691.2472 693.9872 697.2388 697.5298 890.0321 890.4335 898.3860 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.713480 -0.401230 -0.423400 -0.393431 -0.770861 0.523210 0.545914 0.488195 0.492498 0.490514 -0.859115 0.515958 -0.882265 0.520769 0.520681 0.518306 -0.852775 0.492206 -0.854414 0.492124 -0.857298 0.484692 0.496243 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2865 9.4012 9.4234 9.3934 8.7709 0.4768 0.4541 0.5118 0.5075 0.5095 8.8591 0.4840 8.8823 0.4792 0.4793 0.4817 8.8528 0.5078 8.8544 0.5079 8.8573 0.5153 0.5038 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7135 -0.4012 -0.4234 -0.3934 -0.7709 0.5232 0.5459 0.4882 0.4925 0.4905 -0.8591 0.5160 -0.8823 0.5208 0.5207 0.5183 -0.8528 0.4922 -0.8544 0.4921 -0.8573 0.4847 0.4962 3.6389 0.9966 0.9839 1.0135 1.8766 0.7514 0.7147 0.7519 0.7428 0.7448 1.7478 0.7234 1.7219 0.7516 0.7506 0.7556 1.7356 0.7431 1.7324 0.7431 1.7287 0.7601 0.7360 3.6389 0.9966 0.9839 1.0135 1.8766 0.7514 0.7147 0.7519 0.7428 0.7448 1.7478 0.7234 1.7219 0.7516 0.7506 0.7556 1.7356 0.7431 1.7324 0.7431 1.7287 0.7601 0.7360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9212 0.8053 0.9826 0.8584 0.1378 0.2525 0.7255 0.6078 0.4557 0.7389 0.7430 0.7454 0.7212 0.5195 0.5194 0.5268 0.2326 0.2307 0.2288 0.7432 0.7436 0.7335 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007465851 -782.101060496347 -2.24581 1.81849 -0.42731 -1.94293 1.23237 -0.71056 7.25480 -5.45529 1.79951 1.98134 5.03618 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3543,.18,-.8232;.1047,-.6286,.2846;-.8801,.4538,-1.4888;.8971,1.3948,-.4171;1.2233,-.561,-1.7347;-2.1753,.8989,-.5618;2.365,-1.1785,-1.2948;1.9857,-1.9973,1.6696;-3.2151,4.1452,.1844;-3.0449,-.8687,2.2062;3.2424,-1.6996,-.9568;3.994,-1.0904,-1.013;-2.878,1.1941,.0668;-2.7207,2.2063,.2487;3.1121,-1.9444,.0441;-2.7262,.6665,.9446;-2.4552,3.6281,.4782;-2.4036,3.7829,1.4292;2.8836,-2.282,1.4586;2.8611,-3.2434,1.5395;-2.4419,-.1159,2.1773;-1.5713,-.5055,2.0274;1.4095,-.0915,-2.5573; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 656.3733339076 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.971e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.027 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3543,.18,-.8232;.1047,-.6286,.2846;-.8801,.4538,-1.4888;.8971,1.3948,-.4171;1.2233,-.561,-1.7347;-2.1753,.8989,-.5618;2.365,-1.1785,-1.2948;1.9857,-1.9973,1.6696;-3.2151,4.1452,.1844;-3.0449,-.8687,2.2062;3.2424,-1.6996,-.9568;3.994,-1.0904,-1.013;-2.878,1.1941,.0668;-2.7207,2.2063,.2487;3.1121,-1.9444,.0441;-2.7262,.6665,.9446;-2.4552,3.6281,.4782;-2.4036,3.7829,1.4292;2.8836,-2.282,1.4586;2.8611,-3.2434,1.5395;-2.4419,-.1159,2.1773;-1.5713,-.5055,2.0274;1.4095,-.0915,-2.5573; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1645 GEPOL Volume 1055.6927 GEPOL Surface-area 802.1561 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16310787 656.37333391 -1438.53644178 -2378.81894063 940.28249885 -0.14833385 -1559.40714722 777.24403935 2.00632886 46.000009520108 46.000009520108 92.000019040216 -49.263739241783 -4.187308842238 -53.451048084021 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -682.0209 -681.7238 -681.5597 -532.0299 -532.0165 -531.2163 -531.2135 -531.1714 -530.7061 -192.2142 -35.7676 -34.5440 -34.3437 -32.4517 -32.4209 -31.1728 -31.1033 -30.9714 -30.4323 -18.0028 -17.6487 -17.6221 -17.5391 -17.3311 -16.7155 -16.7104 -16.6770 -16.1357 -15.3628 -15.2180 -14.0012 -13.7795 -13.2550 -13.0793 -13.0166 -12.8334 -12.6543 -12.4851 -12.2285 -12.1212 -11.6446 -11.4572 -11.1590 -11.0359 -10.9181 -10.5189 2.9674 3.3278 3.8651 4.1739 4.8523 5.5369 5.5792 5.9738 6.2741 6.9775 7.8824 7.9655 8.5772 9.2751 9.7540 9.8174 10.3137 12.4254 12.7181 13.1435 14.7952 20.8804 21.5832 21.7766 22.2131 22.4648 22.8870 23.6238 23.9876 24.1035 24.7452 25.4500 25.7857 25.9407 26.0225 26.3369 26.8725 27.3793 27.9842 28.2667 28.7784 29.5365 29.8543 30.6603 30.7288 31.0039 31.4317 31.5823 31.6870 31.9558 32.1845 32.5134 32.7845 32.9009 33.5623 33.8620 34.2435 34.6749 35.1664 35.6703 35.9413 36.7070 36.9626 37.4591 38.1072 39.1249 39.7027 41.3887 42.7176 44.8200 45.9416 45.9939 46.1997 46.3917 46.6560 46.8918 47.1881 47.3256 47.4806 47.6281 47.6759 47.7216 47.9998 48.1716 48.5024 48.6835 48.8630 48.9181 49.1566 49.6192 49.9983 50.1629 51.2295 51.7268 52.1745 52.7036 53.2589 56.0794 62.0887 64.6689 64.7406 64.9937 65.6167 66.2195 67.0559 68.3812 70.3610 71.9535 72.0061 72.1099 72.5175 73.3522 76.4713 77.8826 78.5367 80.3933 82.5876 87.0357 88.8370 88.9559 270.4878 687.5400 687.9883 691.2516 693.9824 697.2382 697.5297 890.0325 890.4320 898.3851 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.713604 -0.401316 -0.423328 -0.393500 -0.770956 0.523205 0.545914 0.488196 0.492456 0.490520 -0.859081 0.515972 -0.882315 0.520752 0.520694 0.518343 -0.852697 0.492185 -0.854389 0.492087 -0.857303 0.484710 0.496247 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2864 9.4013 9.4233 9.3935 8.7710 0.4768 0.4541 0.5118 0.5075 0.5095 8.8591 0.4840 8.8823 0.4792 0.4793 0.4817 8.8527 0.5078 8.8544 0.5079 8.8573 0.5153 0.5038 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7136 -0.4013 -0.4233 -0.3935 -0.7710 0.5232 0.5459 0.4882 0.4925 0.4905 -0.8591 0.5160 -0.8823 0.5208 0.5207 0.5183 -0.8527 0.4922 -0.8544 0.4921 -0.8573 0.4847 0.4962 3.6388 0.9965 0.9841 1.0135 1.8765 0.7514 0.7147 0.7519 0.7428 0.7448 1.7479 0.7234 1.7219 0.7516 0.7506 0.7556 1.7357 0.7432 1.7325 0.7432 1.7287 0.7601 0.7360 3.6388 0.9965 0.9841 1.0135 1.8765 0.7514 0.7147 0.7519 0.7428 0.7448 1.7479 0.7234 1.7219 0.7516 0.7506 0.7556 1.7357 0.7432 1.7325 0.7432 1.7287 0.7601 0.7360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9211 0.8055 0.9825 0.8583 0.1378 0.2524 0.7255 0.6078 0.4558 0.7389 0.7430 0.7454 0.7212 0.5195 0.5194 0.5267 0.2326 0.2307 0.2288 0.7432 0.7436 0.7335 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007465851 -782.101054720491 -2.24581 1.81862 -0.42719 -1.94293 1.23195 -0.71098 7.25480 -5.45532 1.79949 1.98145 5.03644