Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:.5203,.9117,.7981;-1.7833,1.8619,-.9272;-2.5114,1.2633,-1.2259;-3.681,.0855,-1.6469;-4.3366,.1082,-.9408;-1.2901,2.0759,-1.7293;-3.175,-.716,-1.4721;-.2732,.363,.4231;-.8884,.9992,-.1145;1.6545,1.689,1.3527;2.3839,1.0426,1.5292;1.9826,2.2547,.6425;3.558,-.1519,1.8304;3.5065,-.3329,2.7783;3.1752,-.9394,1.4214;.1178,-.8739,-.3462;-1.0613,-1.5237,-.6986;.8395,-.5324,-1.484;.8898,-1.6701,.4899; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 542.7814236175 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 2.172e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.020 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:.5203,.9117,.7981;-1.7833,1.8619,-.9272;-2.5114,1.2633,-1.2259;-3.681,.0855,-1.6469;-4.3366,.1082,-.9408;-1.2901,2.0759,-1.7293;-3.175,-.716,-1.4721;-.2732,.363,.4231;-.8884,.9992,-.1145;1.6545,1.689,1.3527;2.3839,1.0426,1.5292;1.9826,2.2547,.6425;3.558,-.1519,1.8304;3.5065,-.3329,2.7783;3.1752,-.9394,1.4214;.1178,-.8739,-.3462;-1.0613,-1.5237,-.6986;.8395,-.5324,-1.484;.8898,-1.6701,.4899; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 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 1366 GEPOL Volume 937.3412 GEPOL Surface-area 700.2940 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43663884 542.78142362 -1248.21806246 -2060.41339298 812.19533052 -0.06212924 -1406.53296560 701.09632675 2.00619075 40.999991190561 40.999991190561 81.999982381121 -44.218670574269 -3.736672384198 -47.955342958467 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6521 -681.6368 -681.5463 -531.1604 -530.6350 -530.6161 -530.6139 -530.5820 -192.2279 -35.6727 -34.3851 -34.3115 -31.4731 -30.7706 -30.6432 -30.3167 -30.1429 -17.6223 -17.3551 -16.3289 -16.2833 -16.2060 -16.1667 -15.9487 -15.2785 -15.0245 -13.5142 -13.0877 -13.0207 -12.7931 -12.6901 -12.4039 -12.2847 -12.0474 -11.9045 -11.5104 -11.3463 -10.5084 -10.4294 -10.4109 -10.3499 3.2517 3.5240 4.5532 5.0173 5.7183 5.9755 6.8296 7.1616 7.5980 8.3970 8.4918 8.8048 10.1736 10.3248 11.3123 12.9407 13.6508 14.9125 22.0782 22.2462 22.8048 23.6534 23.7704 24.7112 25.1246 25.2321 25.5383 26.0644 26.7782 26.9245 27.3758 28.3269 28.7589 29.4546 29.6322 30.0183 30.6846 31.2226 31.4920 31.7570 32.1360 32.2678 32.4215 32.6392 32.9346 33.6008 33.7677 33.8429 34.2332 34.9719 35.1584 36.0403 36.6970 36.8159 37.1118 37.4482 38.1305 39.1433 40.6816 41.8573 45.0142 45.9709 46.2793 47.1717 47.5187 47.7500 47.8462 47.8630 48.0093 48.1516 48.2188 48.3937 48.4977 48.7154 48.7688 49.0194 49.0601 49.1304 49.6257 51.6922 52.2339 52.4165 52.9071 53.4886 54.8348 56.4754 60.1071 64.8613 65.0276 66.8615 67.0107 68.3683 68.7188 69.3953 70.1219 72.4586 72.6383 74.4020 74.6795 76.3284 79.9689 82.2012 87.8126 88.9431 88.9859 270.2205 687.1238 688.4014 693.4414 695.3008 698.5306 890.4777 891.1062 899.0448 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.527599 -0.899611 0.476749 -0.870002 0.474511 0.476012 0.468655 -0.817908 0.525276 -0.903037 0.478244 0.475160 -0.867760 0.475342 0.471635 0.699061 -0.397223 -0.396945 -0.395757 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4724 8.8996 0.5233 8.8700 0.5255 0.5240 0.5313 8.8179 0.4747 8.9030 0.5218 0.5248 8.8678 0.5247 0.5284 4.3009 9.3972 9.3969 9.3958 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 5.0000 9.0000 9.0000 9.0000 0.5276 -0.8996 0.4767 -0.8700 0.4745 0.4760 0.4687 -0.8179 0.5253 -0.9030 0.4782 0.4752 -0.8678 0.4753 0.4716 0.6991 -0.3972 -0.3969 -0.3958 0.7424 1.6753 0.7974 1.6873 0.7593 0.7587 0.7758 1.8177 0.7443 1.6694 0.7958 0.7593 1.6908 0.7584 0.7692 3.6735 1.0018 1.0057 1.0027 0.7424 1.6753 0.7974 1.6873 0.7593 0.7587 0.7758 1.8177 0.7443 1.6694 0.7958 0.7593 1.6908 0.7584 0.7692 3.6735 1.0018 1.0057 1.0027 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5054 0.2321 0.6365 0.7578 0.2318 0.1602 0.7612 0.7473 0.5080 0.7495 0.6336 0.7588 0.1611 0.7601 0.7513 0.9406 0.9702 0.9512 0 7 0 9 1 2 1 5 1 8 2 3 3 4 3 6 7 8 7 15 9 10 9 11 10 12 12 13 12 14 15 16 15 17 15 18 -0.006332767 -705.382129326547 -1.49433 1.38627 -0.10806 10.87364 -9.53169 1.34194 4.09126 -3.32197 0.76930 1.55058 3.94127 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:.5257,.9119,.7945;-1.7842,1.8627,-.9217;-2.5133,1.2647,-1.2195;-3.6814,.0894,-1.6453;-4.3366,.1065,-.9392;-1.2968,2.0812,-1.7248;-3.1774,-.7148,-1.4781;-.2668,.3621,.4176;-.8855,.9977,-.1167;1.6554,1.6925,1.3487;2.381,1.0462,1.5362;1.9905,2.2508,.6377;3.5518,-.1525,1.8323;3.5029,-.3325,2.7779;3.1613,-.9341,1.4255;.1218,-.8771,-.3482;-1.0569,-1.5306,-.6954;.8396,-.5391,-1.4895;.8969,-1.6706,.4882; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 542.7550086081 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 2.170e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.013 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:.5257,.9119,.7945;-1.7842,1.8627,-.9217;-2.5133,1.2647,-1.2195;-3.6814,.0894,-1.6453;-4.3366,.1065,-.9392;-1.2968,2.0812,-1.7248;-3.1774,-.7148,-1.4781;-.2668,.3621,.4176;-.8855,.9977,-.1167;1.6554,1.6925,1.3487;2.381,1.0462,1.5362;1.9905,2.2508,.6377;3.5518,-.1525,1.8323;3.5029,-.3325,2.7779;3.1613,-.9341,1.4255;.1218,-.8771,-.3482;-1.0569,-1.5306,-.6954;.8396,-.5391,-1.4895;.8969,-1.6706,.4882; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 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 1369 GEPOL Volume 936.7859 GEPOL Surface-area 699.9660 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43670201 542.75500861 -1248.19171062 -2060.35625136 812.16454074 -0.06210670 -1406.55497525 701.11827324 2.00615934 40.999994239531 40.999994239531 81.999988479063 -44.221179271613 -3.736873537256 -47.958052808868 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6486 -681.6325 -681.5411 -531.1567 -530.6520 -530.6197 -530.6106 -530.5878 -192.2248 -35.6678 -34.3785 -34.3072 -31.4720 -30.7912 -30.6657 -30.3350 -30.1569 -17.6246 -17.3555 -16.3376 -16.2970 -16.2172 -16.2022 -15.9504 -15.2762 -15.0204 -13.5188 -13.0966 -13.0201 -12.7906 -12.6915 -12.4061 -12.2863 -12.0502 -11.9024 -11.5064 -11.3397 -10.5115 -10.4423 -10.4176 -10.3534 3.2602 3.5308 4.5656 5.0289 5.7292 5.9817 6.8344 7.1720 7.6005 8.4138 8.4914 8.8094 10.1782 10.3320 11.3278 12.9400 13.6605 14.9139 22.0701 22.2461 22.7985 23.6512 23.7670 24.7165 25.1287 25.2405 25.5430 26.0595 26.7935 26.9413 27.3832 28.3410 28.7484 29.4589 29.6353 30.0166 30.6823 31.2283 31.5149 31.7520 32.1486 32.2784 32.4286 32.6391 32.9316 33.5803 33.7748 33.8425 34.2236 34.9785 35.1607 36.0459 36.7013 36.8167 37.1333 37.4541 38.1943 39.1566 40.6809 41.8752 45.0170 45.9758 46.3131 47.1790 47.5020 47.7319 47.8411 47.8634 48.0006 48.1425 48.1949 48.3832 48.4915 48.6950 48.7636 49.0254 49.0537 49.1248 49.6362 51.6935 52.2236 52.4208 52.9028 53.4366 54.8244 56.4593 60.1279 64.9472 65.0285 66.8465 66.9969 68.3951 68.7250 69.3919 70.1264 72.5415 72.6939 74.4464 74.7292 76.3726 80.0179 82.2044 87.8022 88.9438 88.9854 270.2209 687.1343 688.4078 693.4437 695.3044 698.5294 890.4733 891.1036 899.0354 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.527779 -0.899780 0.476909 -0.869833 0.474603 0.475898 0.468779 -0.818132 0.525443 -0.902903 0.478359 0.475310 -0.868367 0.475404 0.471607 0.699469 -0.397389 -0.397000 -0.396155 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4722 8.8998 0.5231 8.8698 0.5254 0.5241 0.5312 8.8181 0.4746 8.9029 0.5216 0.5247 8.8684 0.5246 0.5284 4.3005 9.3974 9.3970 9.3962 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 5.0000 9.0000 9.0000 9.0000 0.5278 -0.8998 0.4769 -0.8698 0.4746 0.4759 0.4688 -0.8181 0.5254 -0.9029 0.4784 0.4753 -0.8684 0.4754 0.4716 0.6995 -0.3974 -0.3970 -0.3962 0.7421 1.6750 0.7973 1.6876 0.7592 0.7588 0.7755 1.8172 0.7442 1.6697 0.7958 0.7592 1.6902 0.7583 0.7695 3.6730 1.0014 1.0057 1.0023 0.7421 1.6750 0.7973 1.6876 0.7592 0.7588 0.7755 1.8172 0.7442 1.6697 0.7958 0.7592 1.6902 0.7583 0.7695 3.6730 1.0014 1.0057 1.0023 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5046 0.2324 0.6362 0.7579 0.2319 0.1603 0.7611 0.7477 0.5076 0.7501 0.6338 0.7587 0.1609 0.7601 0.7509 0.9410 0.9702 0.9500 0 7 0 9 1 2 1 5 1 8 2 3 3 4 3 6 7 8 7 15 9 10 9 11 10 12 12 13 12 14 15 16 15 17 15 18 -0.006331329 -705.382265421597 -1.53137 1.40620 -0.12517 10.90603 -9.55690 1.34913 4.10618 -3.33296 0.77322 1.56003 3.96527 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:.5373,.9119,.7865;-1.7886,1.8627,-.9078;-2.5172,1.2651,-1.208;-3.6847,.0964,-1.6425;-4.3391,.11,-.936;-1.3096,2.0934,-1.7115;-3.1837,-.7105,-1.4816;-.2524,.3585,.405;-.8778,.9935,-.1229;1.6588,1.6969,1.3405;2.383,1.0501,1.5235;1.9936,2.2553,.6311;3.5384,-.1549,1.8429;3.4849,-.3313,2.7865;3.1371,-.9282,1.4358;.1335,-.8843,-.3536;-1.044,-1.5447,-.6927;.8457,-.5524,-1.5003;.913,-1.673,.485; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 542.5835124721 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 2.168e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.013 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:.5373,.9119,.7865;-1.7886,1.8627,-.9078;-2.5172,1.2651,-1.208;-3.6847,.0964,-1.6425;-4.3391,.11,-.936;-1.3096,2.0934,-1.7115;-3.1837,-.7105,-1.4816;-.2524,.3585,.405;-.8778,.9935,-.1229;1.6588,1.6969,1.3405;2.383,1.0501,1.5235;1.9936,2.2553,.6311;3.5384,-.1549,1.8429;3.4849,-.3313,2.7865;3.1371,-.9282,1.4358;.1335,-.8843,-.3536;-1.044,-1.5447,-.6927;.8457,-.5524,-1.5003;.913,-1.673,.485; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 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 1368 GEPOL Volume 936.0965 GEPOL Surface-area 699.5668 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43663842 542.58351247 -1248.02015089 -2059.99715332 811.97700243 -0.06231279 -1406.56382194 701.12718352 2.00614647 40.999996882665 40.999996882665 81.999993765330 -44.222907266918 -3.737071656360 -47.959978923277 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6387 -681.6284 -681.5336 -531.1449 -530.6217 -530.6206 -530.6069 -530.5829 -192.2204 -35.6576 -34.3653 -34.2994 -31.4652 -30.8065 -30.6755 -30.3472 -30.1641 -17.6293 -17.3490 -16.3506 -16.3061 -16.2340 -16.2093 -15.9508 -15.2710 -15.0107 -13.5158 -13.0969 -13.0154 -12.7826 -12.6854 -12.4043 -12.2849 -12.0530 -11.8973 -11.4987 -11.3244 -10.5102 -10.4398 -10.4219 -10.3559 3.2709 3.5401 4.5781 5.0422 5.7416 5.9869 6.8499 7.1808 7.5960 8.4364 8.4914 8.8375 10.1949 10.3387 11.3631 12.9368 13.6773 14.9136 22.0579 22.2514 22.7978 23.6527 23.7682 24.7247 25.1333 25.2616 25.5450 26.0624 26.8096 26.9567 27.3869 28.3485 28.7310 29.4722 29.6416 30.0241 30.6722 31.2541 31.5636 31.7427 32.1682 32.2820 32.4559 32.6349 32.9203 33.5476 33.7890 33.8266 34.2113 34.9937 35.1642 36.0637 36.7090 36.7950 37.1592 37.4615 38.2986 39.1670 40.6829 41.9060 45.0238 45.9763 46.3741 47.1908 47.4765 47.7231 47.8378 47.8849 47.9946 48.1410 48.1718 48.3780 48.4946 48.6596 48.7616 49.0316 49.0590 49.1190 49.6542 51.6914 52.2138 52.4386 52.8808 53.3359 54.8222 56.4498 60.1744 65.0175 65.0320 66.8106 66.9759 68.4373 68.8189 69.3768 70.1370 72.5838 72.7662 74.4975 74.8015 76.4651 80.0995 82.2120 87.7832 88.9338 88.9868 270.2240 687.1631 688.4391 693.4883 695.3583 698.5397 890.4598 891.0967 899.0149 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.527785 -0.900003 0.477003 -0.869301 0.474736 0.475789 0.469031 -0.818528 0.525610 -0.902374 0.478514 0.475444 -0.868425 0.475220 0.471260 0.700233 -0.397692 -0.397201 -0.397099 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4722 8.9000 0.5230 8.8693 0.5253 0.5242 0.5310 8.8185 0.4744 8.9024 0.5215 0.5246 8.8684 0.5248 0.5287 4.2998 9.3977 9.3972 9.3971 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 5.0000 9.0000 9.0000 9.0000 0.5278 -0.9000 0.4770 -0.8693 0.4747 0.4758 0.4690 -0.8185 0.5256 -0.9024 0.4785 0.4754 -0.8684 0.4752 0.4713 0.7002 -0.3977 -0.3972 -0.3971 0.7420 1.6748 0.7972 1.6884 0.7590 0.7588 0.7747 1.8160 0.7440 1.6707 0.7957 0.7591 1.6900 0.7585 0.7704 3.6718 1.0008 1.0054 1.0012 0.7420 1.6748 0.7972 1.6884 0.7590 0.7588 0.7747 1.8160 0.7440 1.6707 0.7957 0.7591 1.6900 0.7585 0.7704 3.6718 1.0008 1.0054 1.0012 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5027 0.2341 0.6357 0.7581 0.2326 0.1608 0.7609 0.7484 0.5066 0.7517 0.6334 0.7587 0.1613 0.7603 0.7501 0.9419 0.9701 0.9473 0 7 0 9 1 2 1 5 1 8 2 3 3 4 3 6 7 8 7 15 9 10 9 11 10 12 12 13 12 14 15 16 15 17 15 18 -0.006327179 -705.382311624778 -1.63958 1.47176 -0.16781 10.98852 -9.60334 1.38518 4.13607 -3.36757 0.76850 1.59295 4.04895 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:.5577,.9106,.7687;-1.7941,1.8616,-.8838;-2.524,1.2665,-1.187;-3.6917,.1106,-1.6354;-4.3446,.1143,-.9274;-1.3311,2.1155,-1.6903;-3.1971,-.7037,-1.492;-.2283,.3503,.384;-.867,.983,-.1316;1.6618,1.7087,1.3224;2.3818,1.0645,1.5284;2.0092,2.255,.6098;3.5152,-.1588,1.8577;3.4576,-.3279,2.8012;3.0903,-.9199,1.4525;.1543,-.8969,-.3645;-1.0213,-1.5687,-.6882;.8559,-.5738,-1.5207;.9434,-1.6764,.4762; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 542.2184842283 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 2.157e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.013 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:.5577,.9106,.7687;-1.7941,1.8616,-.8838;-2.524,1.2665,-1.187;-3.6917,.1106,-1.6354;-4.3446,.1143,-.9274;-1.3311,2.1155,-1.6903;-3.1971,-.7037,-1.492;-.2283,.3503,.384;-.867,.983,-.1316;1.6618,1.7087,1.3224;2.3818,1.0645,1.5284;2.0092,2.255,.6098;3.5152,-.1588,1.8577;3.4576,-.3279,2.8012;3.0903,-.9199,1.4525;.1543,-.8969,-.3645;-1.0213,-1.5687,-.6882;.8559,-.5738,-1.5207;.9434,-1.6764,.4762; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 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 1373 GEPOL Volume 935.8908 GEPOL Surface-area 699.2826 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43658434 542.21848423 -1247.65506857 -2059.28266720 811.62759863 -0.06260847 -1406.56489480 701.12831046 2.00614477 41.000005175869 41.000005175869 82.000010351738 -44.223264590185 -3.737166188056 -47.960430778242 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6263 -681.6204 -681.5231 -531.1261 -530.6312 -530.6160 -530.6054 -530.5978 -192.2129 -35.6423 -34.3475 -34.2872 -31.4520 -30.8152 -30.6791 -30.3529 -30.1628 -17.6379 -17.3379 -16.3652 -16.3030 -16.2463 -16.2085 -15.9514 -15.2625 -14.9966 -13.5132 -13.0980 -13.0066 -12.7712 -12.6770 -12.3996 -12.2786 -12.0544 -11.8877 -11.4885 -11.3029 -10.5104 -10.4428 -10.4234 -10.3580 3.2724 3.5408 4.5829 5.0427 5.7428 5.9818 6.8701 7.1827 7.5868 8.4627 8.4822 8.8320 10.1949 10.3635 11.4169 12.9322 13.7026 14.9093 22.0490 22.2572 22.7930 23.6428 23.7545 24.7212 25.1263 25.2647 25.5565 26.0664 26.8028 26.9494 27.3895 28.3584 28.6978 29.4810 29.6370 30.0366 30.6559 31.2677 31.5879 31.7194 32.1914 32.2806 32.4760 32.6348 32.9047 33.4847 33.7763 33.8429 34.1811 35.0144 35.1683 36.0729 36.7068 36.7827 37.1850 37.4647 38.4266 39.2564 40.6810 41.9550 45.0331 45.9692 46.4552 47.2051 47.4466 47.7132 47.8380 47.9175 47.9894 48.1292 48.1475 48.3780 48.4881 48.6189 48.7725 49.0370 49.0703 49.1148 49.6999 51.6820 52.1888 52.4739 52.8606 53.1675 54.7900 56.4037 60.2503 64.9864 65.0711 66.7422 66.9475 68.4595 68.7935 69.3709 70.1342 72.5816 72.8111 74.5792 74.7770 76.5844 80.2346 82.2134 87.7541 88.9050 89.0017 270.2315 687.1734 688.4589 693.4922 695.3799 698.5593 890.4356 891.0823 898.9827 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.527893 -0.900596 0.477319 -0.868581 0.475029 0.475630 0.469602 -0.818844 0.525936 -0.901685 0.478527 0.475962 -0.869295 0.475208 0.470765 0.701445 -0.398193 -0.397599 -0.398522 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4721 8.9006 0.5227 8.8686 0.5250 0.5244 0.5304 8.8188 0.4741 8.9017 0.5215 0.5240 8.8693 0.5248 0.5292 4.2986 9.3982 9.3976 9.3985 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 5.0000 9.0000 9.0000 9.0000 0.5279 -0.9006 0.4773 -0.8686 0.4750 0.4756 0.4696 -0.8188 0.5259 -0.9017 0.4785 0.4760 -0.8693 0.4752 0.4708 0.7014 -0.3982 -0.3976 -0.3985 0.7416 1.6739 0.7968 1.6896 0.7587 0.7589 0.7733 1.8145 0.7437 1.6720 0.7957 0.7586 1.6890 0.7586 0.7722 3.6700 0.9996 1.0049 0.9997 0.7416 1.6739 0.7968 1.6896 0.7587 0.7589 0.7733 1.8145 0.7437 1.6720 0.7957 0.7586 1.6890 0.7586 0.7722 3.6700 0.9996 1.0049 0.9997 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.4997 0.2364 0.6347 0.7583 0.2333 0.1615 0.7606 0.7496 0.5051 0.7546 0.6331 0.7582 0.1618 0.7604 0.7483 0.9435 0.9699 0.9424 0 7 0 9 1 2 1 5 1 8 2 3 3 4 3 6 7 8 7 15 9 10 9 11 10 12 12 13 12 14 15 16 15 17 15 18 -0.006317952 -705.382367925393 -1.83063 1.59005 -0.24058 11.11928 -9.68596 1.43333 4.21151 -3.43402 0.77749 1.64827 4.18957 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:.5805,.9101,.7445;-1.8008,1.8575,-.8541;-2.5323,1.2663,-1.1624;-3.7034,.1272,-1.6236;-4.3542,.1213,-.9133;-1.3586,2.1452,-1.6628;-3.2176,-.6964,-1.5013;-.2008,.3394,.3595;-.8543,.9684,-.1428;1.6675,1.7209,1.297;2.3836,1.079,1.5278;2.0273,2.2534,.579;3.4881,-.1655,1.8786;3.4203,-.3214,2.825;3.0291,-.9129,1.48;.1828,-.9098,-.3799;-.9885,-1.595,-.6905;.8759,-.595,-1.5438;.9832,-1.6783,.463; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 541.7843515008 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 2.145e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.026 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:.5805,.9101,.7445;-1.8008,1.8575,-.8541;-2.5323,1.2663,-1.1624;-3.7034,.1272,-1.6236;-4.3542,.1213,-.9133;-1.3586,2.1452,-1.6628;-3.2176,-.6964,-1.5013;-.2008,.3394,.3595;-.8543,.9684,-.1428;1.6675,1.7209,1.297;2.3836,1.079,1.5278;2.0273,2.2534,.579;3.4881,-.1655,1.8786;3.4203,-.3214,2.825;3.0291,-.9129,1.48;.1828,-.9098,-.3799;-.9885,-1.595,-.6905;.8759,-.595,-1.5438;.9832,-1.6783,.463; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 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 1371 GEPOL Volume 936.9864 GEPOL Surface-area 699.7100 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43658531 541.78435150 -1247.22093681 -2058.43480529 811.21386848 -0.06304456 -1406.54435248 701.10776717 2.00617426 41.000005022747 41.000005022747 82.000010045493 -44.221106242334 -3.737132203311 -47.958238445645 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6417 -681.5855 -681.5120 -531.1024 -530.6387 -530.6204 -530.6164 -530.5796 -192.2042 -35.6310 -34.3357 -34.2738 -31.4361 -30.8078 -30.6694 -30.3426 -30.1474 -17.6489 -17.3213 -16.3717 -16.2859 -16.2260 -16.2013 -15.9532 -15.2534 -14.9857 -13.5072 -13.0935 -12.9963 -12.7627 -12.6682 -12.3946 -12.2691 -12.0542 -11.8783 -11.4790 -11.2828 -10.5068 -10.4410 -10.4201 -10.3544 3.2678 3.5355 4.5782 5.0327 5.7356 5.9690 6.8966 7.1714 7.5722 8.4716 8.4783 8.8173 10.1879 10.3962 11.4738 12.9237 13.7262 14.9104 22.0567 22.2674 22.7911 23.6302 23.7240 24.7103 25.1121 25.2591 25.5765 26.0785 26.7819 26.9324 27.3943 28.3647 28.6640 29.4850 29.6253 30.0590 30.6381 31.2658 31.6045 31.6942 32.2143 32.2684 32.4889 32.6307 32.8859 33.4202 33.7384 33.8863 34.1450 35.0431 35.1723 36.0718 36.6961 36.7656 37.2032 37.4535 38.4041 39.4875 40.6839 42.0025 45.0302 45.9926 46.5256 47.2129 47.4227 47.7172 47.8457 47.9493 47.9906 48.1107 48.1537 48.3905 48.4684 48.6038 48.7979 49.0601 49.0744 49.1345 49.7561 51.6507 52.1723 52.5147 52.8399 53.0062 54.7602 56.3581 60.3396 64.9456 65.0548 66.6664 66.9325 68.4740 68.7503 69.3686 70.1291 72.5481 72.7523 74.6250 74.6912 76.7021 80.3631 82.2154 87.7233 88.9046 89.0142 270.2526 687.1760 688.4854 693.4936 695.4082 698.5955 890.4234 891.0657 898.9490 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.527754 -0.900825 0.477509 -0.867678 0.475341 0.475250 0.470254 -0.818815 0.526235 -0.900968 0.478389 0.476538 -0.870157 0.475063 0.469957 0.702211 -0.398137 -0.397786 -0.400135 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4722 8.9008 0.5225 8.8677 0.5247 0.5248 0.5297 8.8188 0.4738 8.9010 0.5216 0.5235 8.8702 0.5249 0.5300 4.2978 9.3981 9.3978 9.4001 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 5.0000 9.0000 9.0000 9.0000 0.5278 -0.9008 0.4775 -0.8677 0.4753 0.4752 0.4703 -0.8188 0.5262 -0.9010 0.4784 0.4765 -0.8702 0.4751 0.4700 0.7022 -0.3981 -0.3978 -0.4001 0.7414 1.6734 0.7965 1.6910 0.7583 0.7592 0.7715 1.8134 0.7435 1.6733 0.7958 0.7581 1.6880 0.7588 0.7746 3.6687 0.9991 1.0047 0.9981 0.7414 1.6734 0.7965 1.6910 0.7583 0.7592 0.7715 1.8134 0.7435 1.6733 0.7958 0.7581 1.6880 0.7588 0.7746 3.6687 0.9991 1.0047 0.9981 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.4968 0.2388 0.6337 0.7588 0.2343 0.1622 0.7602 0.7511 0.5035 0.7579 0.6326 0.7576 0.1625 0.7606 0.7457 0.9463 0.9700 0.9362 0 7 0 9 1 2 1 5 1 8 2 3 3 4 3 6 7 8 7 15 9 10 9 11 10 12 12 13 12 14 15 16 15 17 15 18 -0.006306862 -705.382383604293 -2.10659 1.75579 -0.35080 11.26069 -9.76493 1.49576 4.32245 -3.53412 0.78833 1.72679 4.38916 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:.5851,.9102,.7348;-1.8012,1.8544,-.8466;-2.5344,1.2652,-1.1552;-3.7083,.1299,-1.6162;-4.3584,.1238,-.9052;-1.3638,2.15,-1.6539;-3.2257,-.696,-1.4988;-.1956,.336,.354;-.8531,.9633,-.1445;1.6704,1.7238,1.2855;2.3845,1.0822,1.527;2.0345,2.249,.5633;3.478,-.1691,1.8874;3.4049,-.3171,2.8364;3.0127,-.9162,1.4946;.1924,-.9099,-.3877;-.9761,-1.5975,-.6999;.8862,-.5918,-1.5498;.9959,-1.6757,.4547; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 541.8814518432 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 2.141e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.012 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:.5851,.9102,.7348;-1.8012,1.8544,-.8466;-2.5344,1.2652,-1.1552;-3.7083,.1299,-1.6162;-4.3584,.1238,-.9052;-1.3638,2.15,-1.6539;-3.2257,-.696,-1.4988;-.1956,.336,.354;-.8531,.9633,-.1445;1.6704,1.7238,1.2855;2.3845,1.0822,1.527;2.0345,2.249,.5633;3.478,-.1691,1.8874;3.4049,-.3171,2.8364;3.0127,-.9162,1.4946;.1924,-.9099,-.3877;-.9761,-1.5975,-.6999;.8862,-.5918,-1.5498;.9959,-1.6757,.4547; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 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 1372 GEPOL Volume 937.4953 GEPOL Surface-area 700.1006 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43665398 541.88145184 -1247.31810582 -2058.64682402 811.32871820 -0.06310393 -1406.55111666 701.11446268 2.00616474 41.000003363377 41.000003363377 82.000006726753 -44.221560719574 -3.737226692818 -47.958787412393 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6321 -681.5975 -681.5117 -531.0985 -530.6433 -530.6289 -530.6201 -530.5957 -192.1988 -35.6349 -34.3388 -34.2763 -31.4381 -30.8061 -30.6664 -30.3401 -30.1470 -17.6520 -17.3213 -16.3632 -16.2970 -16.2210 -16.2015 -15.9565 -15.2542 -14.9897 -13.5098 -13.0943 -12.9961 -12.7650 -12.6706 -12.3954 -12.2679 -12.0528 -11.8797 -11.4793 -11.2841 -10.5082 -10.4431 -10.4190 -10.3557 3.2680 3.5348 4.5754 5.0325 5.7325 5.9666 6.9056 7.1671 7.5747 8.4712 8.4799 8.8071 10.1910 10.4099 11.4829 12.9269 13.7313 14.9212 22.0685 22.2636 22.7895 23.6219 23.7079 24.7117 25.1036 25.2508 25.5874 26.0783 26.7723 26.9285 27.3980 28.3631 28.6592 29.4812 29.6177 30.0689 30.6385 31.2557 31.5929 31.6880 32.2072 32.2699 32.4803 32.6325 32.8893 33.4127 33.7337 33.9054 34.1406 35.0531 35.1704 36.0671 36.6946 36.7764 37.2184 37.4357 38.3588 39.5419 40.6903 42.0109 45.0379 46.0168 46.5132 47.2170 47.4269 47.7229 47.8492 47.9492 47.9914 48.1197 48.1495 48.3908 48.4663 48.6186 48.8062 49.0729 49.0753 49.1401 49.7715 51.6413 52.1694 52.5279 52.8582 52.9893 54.7493 56.3537 60.3623 64.9419 65.0332 66.6813 66.9621 68.4893 68.7341 69.3910 70.1400 72.5401 72.7140 74.5812 74.6963 76.7379 80.4098 82.2302 87.7393 88.9358 89.0184 270.2791 687.1729 688.4838 693.4756 695.4028 698.6200 890.4417 891.0641 898.9585 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.527592 -0.901446 0.477852 -0.867565 0.475461 0.475448 0.470408 -0.818723 0.526488 -0.900836 0.478260 0.476602 -0.870491 0.475157 0.469818 0.701297 -0.397745 -0.397467 -0.400110 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4724 8.9014 0.5221 8.8676 0.5245 0.5246 0.5296 8.8187 0.4735 8.9008 0.5217 0.5234 8.8705 0.5248 0.5302 4.2987 9.3977 9.3975 9.4001 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 5.0000 9.0000 9.0000 9.0000 0.5276 -0.9014 0.4779 -0.8676 0.4755 0.4754 0.4704 -0.8187 0.5265 -0.9008 0.4783 0.4766 -0.8705 0.4752 0.4698 0.7013 -0.3977 -0.3975 -0.4001 0.7415 1.6726 0.7962 1.6912 0.7582 0.7590 0.7711 1.8133 0.7431 1.6735 0.7959 0.7581 1.6877 0.7588 0.7751 3.6698 0.9994 1.0050 0.9982 0.7415 1.6726 0.7962 1.6912 0.7582 0.7590 0.7711 1.8133 0.7431 1.6735 0.7959 0.7581 1.6877 0.7588 0.7751 3.6698 0.9994 1.0050 0.9982 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.4968 0.2390 0.6333 0.7586 0.2343 0.1623 0.7601 0.7514 0.5032 0.7584 0.6326 0.7575 0.1626 0.7605 0.7451 0.9475 0.9704 0.9353 0 7 0 9 1 2 1 5 1 8 2 3 3 4 3 6 7 8 7 15 9 10 9 11 10 12 12 13 12 14 15 16 15 17 15 18 -0.006307645 -705.382392869073 -2.20518 1.81670 -0.38848 11.25938 -9.75855 1.50083 4.38883 -3.58791 0.80092 1.74496 4.43534 Orca 5.0.3 RELEASE 1 2 3 4 4s 8s4p1d 8s4p1d 8s4p1d 2s 4s2p1d 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 1 2 1 2 1 1 1 2 1 2 1 1 2 1 1 3 4 4 4 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:.5851,.9102,.7348;-1.8012,1.8544,-.8466;-2.5344,1.2652,-1.1552;-3.7083,.1299,-1.6162;-4.3584,.1238,-.9052;-1.3638,2.15,-1.6539;-3.2257,-.696,-1.4988;-.1956,.336,.354;-.8531,.9633,-.1445;1.6704,1.7238,1.2855;2.3845,1.0822,1.527;2.0345,2.249,.5633;3.478,-.1691,1.8874;3.4049,-.3171,2.8364;3.0127,-.9162,1.4946;.1924,-.9099,-.3877;-.9761,-1.5975,-.6999;.8862,-.5918,-1.5498;.9959,-1.6757,.4547; 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 551 RIJ-ON(X) (HFX calculated with O(N)) on functions 551 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 82 Dim 155 ENuc 541.8814518432 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 2.141e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.012 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" 147.8032096 AuxInfo=1/0/N:16,17,18,19,8;2;4;10;13/E:(2,3,4);;;;/CRV:1.4,5.3;;;;/rA:19nHOHOHHHO3HOHHOHHB4FFF/rB:;s2;;s4;s2;s4;s1;s8;;s10;s10;;s13;s13;s8;s16;s16;s16;/rC:.5851,.9102,.7348;-1.8012,1.8544,-.8466;-2.5344,1.2652,-1.1552;-3.7083,.1299,-1.6162;-4.3584,.1238,-.9052;-1.3638,2.15,-1.6539;-3.2257,-.696,-1.4988;-.1956,.336,.354;-.8531,.9633,-.1445;1.6704,1.7238,1.2855;2.3845,1.0822,1.527;2.0345,2.249,.5633;3.478,-.1691,1.8874;3.4049,-.3171,2.8364;3.0127,-.9162,1.4946;.1924,-.9099,-.3877;-.9761,-1.5975,-.6999;.8862,-.5918,-1.5498;.9959,-1.6757,.4547; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM H O B F 1.2000 1.5200 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 1372 GEPOL Volume 937.4953 GEPOL Surface-area 700.1006 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43664034 541.88145184 -1247.31809218 -2058.64582713 811.32773494 -0.06310300 -1406.55018619 701.11354585 2.00616604 41.000003365094 41.000003365094 82.000006730187 -44.221535459833 -3.737225759261 -47.958761219095 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6337 -681.5935 -681.5104 -531.0974 -530.6413 -530.6332 -530.6250 -530.5859 -192.1973 -35.6343 -34.3383 -34.2755 -31.4375 -30.8062 -30.6670 -30.3403 -30.1464 -17.6513 -17.3208 -16.3646 -16.2951 -16.2213 -16.2021 -15.9560 -15.2536 -14.9892 -13.5092 -13.0941 -12.9956 -12.7645 -12.6704 -12.3952 -12.2674 -12.0523 -11.8792 -11.4788 -11.2834 -10.5074 -10.4430 -10.4201 -10.3548 3.2679 3.5345 4.5754 5.0325 5.7323 5.9662 6.9058 7.1674 7.5749 8.4715 8.4800 8.8073 10.1915 10.4104 11.4837 12.9277 13.7319 14.9219 22.0687 22.2640 22.7895 23.6220 23.7074 24.7118 25.1038 25.2502 25.5877 26.0785 26.7720 26.9282 27.3979 28.3630 28.6597 29.4816 29.6176 30.0690 30.6386 31.2558 31.5919 31.6885 32.2067 32.2716 32.4803 32.6329 32.8896 33.4133 33.7336 33.9057 34.1410 35.0534 35.1707 36.0673 36.6946 36.7771 37.2185 37.4361 38.3593 39.5417 40.6906 42.0112 45.0384 46.0173 46.5136 47.2172 47.4276 47.7223 47.8490 47.9498 47.9910 48.1200 48.1501 48.3910 48.4668 48.6185 48.8064 49.0730 49.0754 49.1397 49.7720 51.6416 52.1696 52.5283 52.8579 52.9905 54.7498 56.3541 60.3631 64.9422 65.0318 66.6820 66.9629 68.4904 68.7339 69.3917 70.1407 72.5400 72.7129 74.5802 74.6981 76.7386 80.4104 82.2309 87.7400 88.9367 89.0190 270.2803 687.1734 688.4828 693.4766 695.4042 698.6213 890.4426 891.0655 898.9596 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.527593 -0.901311 0.477792 -0.867542 0.475452 0.475415 0.470404 -0.818724 0.526477 -0.900916 0.478323 0.476614 -0.870535 0.475148 0.469842 0.701287 -0.397704 -0.397465 -0.400149 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 H O H O H H H O H O H H O H H B F F F 0.4724 8.9013 0.5222 8.8675 0.5245 0.5246 0.5296 8.8187 0.4735 8.9009 0.5217 0.5234 8.8705 0.5249 0.5302 4.2987 9.3977 9.3975 9.4001 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 5.0000 9.0000 9.0000 9.0000 0.5276 -0.9013 0.4778 -0.8675 0.4755 0.4754 0.4704 -0.8187 0.5265 -0.9009 0.4783 0.4766 -0.8705 0.4751 0.4698 0.7013 -0.3977 -0.3975 -0.4001 0.7415 1.6727 0.7962 1.6912 0.7583 0.7591 0.7711 1.8133 0.7431 1.6734 0.7958 0.7581 1.6876 0.7588 0.7751 3.6699 0.9995 1.0050 0.9981 0.7415 1.6727 0.7962 1.6912 0.7583 0.7591 0.7711 1.8133 0.7431 1.6734 0.7958 0.7581 1.6876 0.7588 0.7751 3.6699 0.9995 1.0050 0.9981 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.4968 0.2390 0.6333 0.7586 0.2343 0.1623 0.7601 0.7514 0.5031 0.7584 0.6325 0.7575 0.1626 0.7605 0.7451 0.9476 0.9704 0.9352 0 7 0 9 1 2 1 5 1 8 2 3 3 4 3 6 7 8 7 15 9 10 9 11 10 12 12 13 12 14 15 16 15 17 15 18 -0.006307645 -705.382379234016 -2.20518 1.81654 -0.38864 11.25938 -9.75847 1.50091 4.38883 -3.58814 0.80068 1.74495 4.43532