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:-.8453,1.2068,-.4827;2.0799,1.8564,.0033;2.6309,2.0432,-.7651;-3.2254,-.2033,1.3242;-2.4999,-.4843,1.8947;2.5551,1.1461,.4968;-3.2444,-.8751,.63;-.0015,.7228,-.8333;.8456,1.2041,-.4871;-2.0756,1.8626,.0122;-2.5519,1.1527,.505;-2.628,2.0536,-.7541;3.2261,-.2096,1.3181;3.2424,-.881,.6246;2.4996,-.4871,1.8887;-.0039,-.7754,-.6695;1.1372,-1.2582,-1.2919;.0013,-1.1203,.68;-1.1523,-1.2542,-1.2813; 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 553.1407945095 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 2.149e-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 0.005 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:-.8453,1.2068,-.4827;2.0799,1.8564,.0033;2.6309,2.0432,-.7651;-3.2254,-.2033,1.3242;-2.4999,-.4843,1.8947;2.5551,1.1461,.4968;-3.2444,-.8751,.63;-.0015,.7228,-.8333;.8456,1.2041,-.4871;-2.0756,1.8626,.0122;-2.5519,1.1527,.505;-2.628,2.0536,-.7541;3.2261,-.2096,1.3181;3.2424,-.881,.6246;2.4996,-.4871,1.8887;-.0039,-.7754,-.6695;1.1372,-1.2582,-1.2919;.0013,-1.1203,.68;-1.1523,-1.2542,-1.2813; 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 1391 GEPOL Volume 947.7655 GEPOL Surface-area 724.4066 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43624633 553.14079451 -1258.57704084 -2080.80385043 822.22680958 -0.05905878 -1406.55955756 701.12331122 2.00615146 41.000044680929 41.000044680929 82.000089361858 -44.221732926952 -3.736747474509 -47.958480401462 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 -681.5606 -681.5584 -681.5346 -531.1037 -530.6654 -530.6611 -530.6048 -530.6040 -192.1540 -35.6245 -34.3323 -34.2619 -31.4504 -30.7979 -30.6546 -30.3516 -30.1680 -17.5977 -17.3739 -16.3488 -16.3310 -16.1659 -16.1576 -15.9525 -15.2311 -14.9811 -13.5467 -13.1316 -12.9061 -12.7023 -12.6082 -12.4625 -12.3021 -12.0528 -11.8762 -11.4547 -11.1947 -10.6391 -10.4574 -10.4055 -10.3043 3.1422 3.4834 4.6214 4.9660 5.8050 6.0345 6.7597 7.2130 7.8842 8.2351 8.3921 8.8071 10.2256 10.2879 11.3592 13.1009 13.9344 15.0527 22.1843 22.4721 22.4858 23.3349 23.6809 24.2013 25.1768 25.2327 26.1493 26.4356 26.6184 27.2772 27.6199 28.3662 28.4773 29.4057 29.9176 30.3982 30.7458 31.0139 31.3583 31.6502 32.0270 32.3306 32.5608 32.5694 33.3746 33.7157 34.2206 34.2594 34.4154 35.3020 35.3353 35.6485 36.3270 36.3802 36.6364 37.5661 38.0951 38.1879 40.5550 41.9561 45.1375 46.0936 46.3235 46.8747 47.3369 47.6242 47.9172 47.9733 48.0211 48.1018 48.2986 48.3159 48.3619 48.5886 48.6453 48.8180 48.8665 49.1126 49.7300 51.9565 52.2690 52.5116 52.9689 53.6916 56.3298 57.3219 60.1622 64.8846 64.9189 67.3336 67.3718 68.6217 68.7015 69.4356 69.8907 72.3887 72.4128 74.5122 74.5784 76.6507 80.2980 82.6005 88.0473 88.9992 89.0094 270.2604 687.1361 688.1308 693.2974 694.9960 698.5642 890.7367 891.5847 899.5275 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 0.526024 -0.900791 0.476084 -0.865246 0.473910 0.477910 0.474396 -0.820149 0.526012 -0.900789 0.477940 0.476091 -0.865244 0.474483 0.473889 0.688703 -0.395687 -0.401869 -0.395668 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 0.4740 8.9008 0.5239 8.8652 0.5261 0.5221 0.5256 8.8201 0.4740 8.9008 0.5221 0.5239 8.8652 0.5255 0.5261 4.3113 9.3957 9.4019 9.3957 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 0.5260 -0.9008 0.4761 -0.8652 0.4739 0.4779 0.4744 -0.8201 0.5260 -0.9008 0.4779 0.4761 -0.8652 0.4745 0.4739 0.6887 -0.3957 -0.4019 -0.3957 0.7442 1.6726 0.7585 1.6961 0.7626 0.7958 0.7627 1.8127 0.7442 1.6726 0.7958 0.7585 1.6961 0.7625 0.7626 3.6937 1.0019 0.9998 1.0020 0.7442 1.6726 0.7585 1.6961 0.7626 0.7958 0.7627 1.8127 0.7442 1.6726 0.7958 0.7585 1.6961 0.7625 0.7626 3.6937 1.0019 0.9998 1.0020 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5053 0.2340 0.7581 0.6385 0.2340 0.7567 0.7555 0.1560 0.1561 0.5053 0.7478 0.6385 0.7581 0.7555 0.7567 0.9614 0.9484 0.9611 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006592511 -705.382959113008 0.02888 -0.02609 0.00279 9.97030 -9.23016 0.74014 6.00968 -5.61835 0.39132 0.83723 2.12806 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:-.8458,1.2091,-.4855;2.0809,1.8578,.0021;2.6353,2.0393,-.7652;-3.2252,-.2033,1.3246;-2.5015,-.4898,1.893;2.5515,1.1456,.4989;-3.2523,-.8744,.6332;-.0016,.725,-.8366;.8457,1.2067,-.4898;-2.0769,1.8639,.0115;-2.5491,1.1519,.507;-2.6322,2.0502,-.7539;3.2247,-.2098,1.3181;3.2496,-.8815,.6272;2.5003,-.4933,1.887;-.0031,-.7721,-.6698;1.1378,-1.2583,-1.2909;.003,-1.1119,.6814;-1.1514,-1.2555,-1.2794; 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 553.1219952725 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 2.152e-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 0.005 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:-.8458,1.2091,-.4855;2.0809,1.8578,.0021;2.6353,2.0393,-.7652;-3.2252,-.2033,1.3246;-2.5015,-.4898,1.893;2.5515,1.1456,.4989;-3.2523,-.8744,.6332;-.0016,.725,-.8366;.8457,1.2067,-.4898;-2.0769,1.8639,.0115;-2.5491,1.1519,.507;-2.6322,2.0502,-.7539;3.2247,-.2098,1.3181;3.2496,-.8815,.6272;2.5003,-.4933,1.887;-.0031,-.7721,-.6698;1.1378,-1.2583,-1.2909;.003,-1.1119,.6814;-1.1514,-1.2555,-1.2794; 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 1390 GEPOL Volume 947.8183 GEPOL Surface-area 724.4031 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43620641 553.12199527 -1258.55820168 -2080.77460607 822.21640439 -0.05906459 -1406.56270456 701.12649815 2.00614683 41.000052156272 41.000052156272 82.000104312544 -44.222333004260 -3.736761980147 -47.959094984407 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 -681.5568 -681.5546 -681.5310 -531.1114 -530.6627 -530.6614 -530.6023 -530.6018 -192.1556 -35.6189 -34.3258 -34.2575 -31.4506 -30.8037 -30.6697 -30.3592 -30.1699 -17.5964 -17.3705 -16.3437 -16.3258 -16.1803 -16.1751 -15.9494 -15.2286 -14.9742 -13.5482 -13.1368 -12.9076 -12.7025 -12.6120 -12.4608 -12.3020 -12.0518 -11.8724 -11.4518 -11.1956 -10.6391 -10.4614 -10.4097 -10.3041 3.1476 3.4895 4.6225 4.9693 5.8194 6.0486 6.7503 7.2140 7.8838 8.2174 8.3858 8.8095 10.2075 10.2799 11.3709 13.0890 13.9139 15.0438 22.1852 22.4731 22.4839 23.3398 23.6744 24.1987 25.1855 25.2405 26.1521 26.4424 26.6355 27.2941 27.6203 28.3702 28.4792 29.4082 29.9141 30.4095 30.7448 31.0234 31.3636 31.6593 32.0335 32.3283 32.5580 32.5691 33.3676 33.7266 34.2152 34.2583 34.4072 35.2922 35.3304 35.6483 36.3389 36.3669 36.6332 37.5574 38.0955 38.1835 40.5496 41.9328 45.1376 46.0892 46.3303 46.8768 47.3391 47.6174 47.9163 47.9558 48.0236 48.0959 48.2881 48.3038 48.3460 48.5821 48.6507 48.8093 48.8529 49.1077 49.7222 51.9515 52.2657 52.5039 52.9614 53.6856 56.3219 57.3462 60.1857 64.9310 64.9621 67.3367 67.3446 68.5960 68.6860 69.4159 69.8855 72.4652 72.4705 74.5016 74.5673 76.6027 80.2362 82.6136 88.0279 88.9812 89.0044 270.2531 687.1435 688.1313 693.3017 694.9881 698.5474 890.7253 891.5764 899.5161 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 0.526061 -0.900735 0.476018 -0.865312 0.474020 0.478065 0.474356 -0.819653 0.526060 -0.900726 0.478089 0.476026 -0.865304 0.474460 0.473968 0.688828 -0.396009 -0.402198 -0.396014 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 0.4739 8.9007 0.5240 8.8653 0.5260 0.5219 0.5256 8.8197 0.4739 8.9007 0.5219 0.5240 8.8653 0.5255 0.5260 4.3112 9.3960 9.4022 9.3960 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 0.5261 -0.9007 0.4760 -0.8653 0.4740 0.4781 0.4744 -0.8197 0.5261 -0.9007 0.4781 0.4760 -0.8653 0.4745 0.4740 0.6888 -0.3960 -0.4022 -0.3960 0.7441 1.6729 0.7586 1.6960 0.7625 0.7956 0.7626 1.8136 0.7441 1.6729 0.7955 0.7586 1.6961 0.7624 0.7626 3.6936 1.0016 0.9993 1.0016 0.7441 1.6729 0.7586 1.6960 0.7625 0.7956 0.7626 1.8136 0.7441 1.6729 0.7955 0.7586 1.6961 0.7624 0.7626 3.6936 1.0016 0.9993 1.0016 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5052 0.2341 0.7582 0.6384 0.2341 0.7567 0.7556 0.1558 0.1559 0.5052 0.7488 0.6385 0.7582 0.7557 0.7566 0.9611 0.9477 0.9609 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006590591 -705.382946722216 0.02110 -0.01976 0.00135 9.93826 -9.21773 0.72053 6.00703 -5.61158 0.39545 0.82191 2.08914 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:-.8462,1.2115,-.488;2.083,1.8563,.0024;2.6369,2.039,-.7649;-3.2277,-.2039,1.3265;-2.5034,-.4933,1.8921;2.5534,1.1404,.4949;-3.2604,-.8739,.6355;-.0016,.728,-.84;.8457,1.2099,-.4924;-2.0792,1.8623,.0118;-2.5514,1.1476,.5042;-2.6345,2.0493,-.7535;3.2254,-.2118,1.3196;3.2558,-.8822,.6287;2.4993,-.4979,1.8847;-.0014,-.7675,-.6682;1.139,-1.2561,-1.2892;.006,-1.1023,.685;-1.1489,-1.2556,-1.2764; 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 553.1185650623 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 2.155e-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:-.8462,1.2115,-.488;2.083,1.8563,.0024;2.6369,2.039,-.7649;-3.2277,-.2039,1.3265;-2.5034,-.4933,1.8921;2.5534,1.1404,.4949;-3.2604,-.8739,.6355;-.0016,.728,-.84;.8457,1.2099,-.4924;-2.0792,1.8623,.0118;-2.5514,1.1476,.5042;-2.6345,2.0493,-.7535;3.2254,-.2118,1.3196;3.2558,-.8822,.6287;2.4993,-.4979,1.8847;-.0014,-.7675,-.6682;1.139,-1.2561,-1.2892;.006,-1.1023,.685;-1.1489,-1.2556,-1.2764; 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 1387 GEPOL Volume 947.8331 GEPOL Surface-area 724.3152 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43617190 553.11856506 -1258.55473696 -2080.77019834 822.21546139 -0.05915080 -1406.56041081 701.12423891 2.00615003 41.000053786792 41.000053786792 82.000107573583 -44.222207655051 -3.736740240579 -47.958947895630 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 -681.5511 -681.5495 -681.5301 -531.1223 -530.6618 -530.6604 -530.6022 -530.6015 -192.1580 -35.6129 -34.3179 -34.2544 -31.4547 -30.8063 -30.6766 -30.3617 -30.1720 -17.5959 -17.3715 -16.3371 -16.3195 -16.1891 -16.1834 -15.9465 -15.2266 -14.9659 -13.5504 -13.1370 -12.9080 -12.6992 -12.6122 -12.4616 -12.3035 -12.0527 -11.8676 -11.4495 -11.2013 -10.6381 -10.4618 -10.4136 -10.3064 3.1501 3.4926 4.6220 4.9698 5.8276 6.0569 6.7426 7.2151 7.8908 8.1982 8.3847 8.8133 10.1969 10.2615 11.3836 13.0845 13.8902 15.0313 22.1820 22.4818 22.4843 23.3411 23.6767 24.1993 25.1903 25.2449 26.1529 26.4469 26.6425 27.2998 27.6198 28.3794 28.4747 29.4044 29.9127 30.4077 30.7431 31.0353 31.3696 31.6636 32.0382 32.3254 32.5532 32.5632 33.3734 33.7458 34.2119 34.2567 34.3973 35.2841 35.3336 35.6497 36.3319 36.3628 36.6305 37.5428 38.0920 38.1818 40.5430 41.9207 45.1298 46.0648 46.3451 46.8761 47.3423 47.6129 47.9142 47.9452 48.0218 48.0939 48.2850 48.2976 48.3434 48.5705 48.6498 48.8121 48.8521 49.0909 49.7101 51.9522 52.2599 52.4987 52.9590 53.6974 56.3070 57.3516 60.2150 64.9504 64.9817 67.3162 67.3476 68.6127 68.7064 69.3956 69.8833 72.4782 72.4858 74.4940 74.5633 76.5630 80.1786 82.6332 88.0100 88.9464 89.0146 270.2459 687.1441 688.1310 693.3233 694.9945 698.5302 890.7040 891.5746 899.5022 -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 0.526141 -0.900785 0.475982 -0.865163 0.474040 0.478140 0.474294 -0.819069 0.526126 -0.900800 0.478159 0.475987 -0.865174 0.474387 0.473959 0.688943 -0.396275 -0.402600 -0.396293 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 0.4739 8.9008 0.5240 8.8652 0.5260 0.5219 0.5257 8.8191 0.4739 8.9008 0.5218 0.5240 8.8652 0.5256 0.5260 4.3111 9.3963 9.4026 9.3963 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 0.5261 -0.9008 0.4760 -0.8652 0.4740 0.4781 0.4743 -0.8191 0.5261 -0.9008 0.4782 0.4760 -0.8652 0.4744 0.4740 0.6889 -0.3963 -0.4026 -0.3963 0.7440 1.6729 0.7586 1.6962 0.7625 0.7955 0.7626 1.8146 0.7440 1.6729 0.7954 0.7586 1.6963 0.7624 0.7627 3.6936 1.0012 0.9988 1.0012 0.7440 1.6729 0.7586 1.6962 0.7625 0.7955 0.7626 1.8146 0.7440 1.6729 0.7954 0.7586 1.6963 0.7624 0.7627 3.6936 1.0012 0.9988 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 0.5051 0.2341 0.7582 0.6382 0.2341 0.7566 0.7558 0.1559 0.1560 0.5052 0.7498 0.6382 0.7582 0.7558 0.7565 0.9609 0.9470 0.9607 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006589838 -705.382905606436 0.00382 -0.00770 -0.00388 9.90348 -9.19026 0.71322 5.98144 -5.60095 0.38050 0.80838 2.05474 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:-.8463,1.2123,-.4874;2.0844,1.8564,.0005;2.6405,2.0324,-.7668;-3.2299,-.2039,1.3253;-2.5074,-.4935,1.8932;2.5522,1.1431,.4993;-3.2617,-.8743,.6344;-.0013,.7297,-.8399;.8458,1.2112,-.4912;-2.0806,1.8617,.0104;-2.5511,1.1492,.5077;-2.6379,2.0438,-.7547;3.2262,-.2124,1.3172;3.2556,-.8832,.6265;2.5021,-.4991,1.8846;-.0004,-.7654,-.6674;1.1403,-1.2536,-1.2885;.0068,-1.1005,.686;-1.1474,-1.2539,-1.2764; 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 553.1308366632 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 2.154e-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 0.011 sec Total time needed 0.018 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:-.8463,1.2123,-.4874;2.0844,1.8564,.0005;2.6405,2.0324,-.7668;-3.2299,-.2039,1.3253;-2.5074,-.4935,1.8932;2.5522,1.1431,.4993;-3.2617,-.8743,.6344;-.0013,.7297,-.8399;.8458,1.2112,-.4912;-2.0806,1.8617,.0104;-2.5511,1.1492,.5077;-2.6379,2.0438,-.7547;3.2262,-.2124,1.3172;3.2556,-.8832,.6265;2.5021,-.4991,1.8846;-.0004,-.7654,-.6674;1.1403,-1.2536,-1.2885;.0068,-1.1005,.686;-1.1474,-1.2539,-1.2764; 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 1390 GEPOL Volume 947.8570 GEPOL Surface-area 724.3380 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43621501 553.13083666 -1258.56705167 -2080.80019998 822.23314831 -0.05906840 -1406.55957040 701.12335539 2.00615136 41.000056760591 41.000056760591 82.000113521183 -44.221986956490 -3.736736724887 -47.958723681377 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 -681.5556 -681.5538 -681.5326 -531.1206 -530.6521 -530.6488 -530.6116 -530.6108 -192.1579 -35.6130 -34.3184 -34.2547 -31.4569 -30.8037 -30.6712 -30.3594 -30.1724 -17.5961 -17.3748 -16.3379 -16.3205 -16.1838 -16.1784 -15.9467 -15.2270 -14.9658 -13.5535 -13.1388 -12.9086 -12.7001 -12.6102 -12.4586 -12.3046 -12.0522 -11.8674 -11.4506 -11.2047 -10.6419 -10.4599 -10.4072 -10.3052 3.1501 3.4920 4.6228 4.9707 5.8288 6.0566 6.7439 7.2154 7.8867 8.1995 8.3765 8.8095 10.1982 10.2572 11.3870 13.0858 13.8860 15.0277 22.1794 22.4759 22.4810 23.3392 23.6690 24.1958 25.1943 25.2441 26.1512 26.4400 26.6415 27.3032 27.6205 28.3809 28.4808 29.4082 29.9148 30.4120 30.7461 31.0337 31.3679 31.6634 32.0336 32.3245 32.5525 32.5681 33.3724 33.7458 34.2151 34.2593 34.3920 35.2689 35.3345 35.6374 36.3406 36.3617 36.6317 37.5582 38.0835 38.1843 40.5457 41.9081 45.1256 46.0561 46.3436 46.8782 47.3468 47.6143 47.9141 47.9485 48.0247 48.0953 48.2858 48.3011 48.3490 48.5746 48.6455 48.8120 48.8518 49.0838 49.7077 51.9540 52.2671 52.5015 52.9618 53.7050 56.3002 57.3474 60.2256 64.9480 64.9784 67.3117 67.3489 68.5681 68.6734 69.4015 69.8866 72.4957 72.4978 74.4901 74.5587 76.5659 80.1726 82.6422 88.0044 88.9371 89.0198 270.2460 687.1492 688.1362 693.3081 694.9724 698.5322 890.6948 891.5721 899.4949 -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 0.526202 -0.900773 0.476065 -0.865059 0.473987 0.478062 0.474332 -0.818658 0.526189 -0.900827 0.478088 0.476049 -0.865107 0.474396 0.473911 0.688802 -0.396381 -0.402899 -0.396379 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 0.4738 8.9008 0.5239 8.8651 0.5260 0.5219 0.5257 8.8187 0.4738 8.9008 0.5219 0.5240 8.8651 0.5256 0.5261 4.3112 9.3964 9.4029 9.3964 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 0.5262 -0.9008 0.4761 -0.8651 0.4740 0.4781 0.4743 -0.8187 0.5262 -0.9008 0.4781 0.4760 -0.8651 0.4744 0.4739 0.6888 -0.3964 -0.4029 -0.3964 0.7439 1.6730 0.7585 1.6964 0.7625 0.7955 0.7625 1.8152 0.7439 1.6729 0.7955 0.7586 1.6964 0.7624 0.7628 3.6938 1.0011 0.9985 1.0011 0.7439 1.6730 0.7585 1.6964 0.7625 0.7955 0.7625 1.8152 0.7439 1.6729 0.7955 0.7586 1.6964 0.7624 0.7628 3.6938 1.0011 0.9985 1.0011 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5051 0.2341 0.7582 0.6382 0.2340 0.7567 0.7558 0.1560 0.1561 0.5051 0.7504 0.6382 0.7582 0.7558 0.7565 0.9607 0.9466 0.9606 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006590138 -705.382939412484 -0.00564 -0.00050 -0.00615 9.88304 -9.17884 0.70419 5.98572 -5.59037 0.39535 0.80761 2.05277 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:-.8462,1.2123,-.4869;2.0845,1.8559,.0007;2.64,2.0346,-.7664;-3.2304,-.203,1.3256;-2.5072,-.4941,1.8923;2.5529,1.1417,.4972;-3.2656,-.8744,.635;-.0012,.73,-.8393;.8461,1.2116,-.4915;-2.0807,1.861,.0103;-2.5516,1.1481,.5062;-2.6375,2.0446,-.7548;3.2258,-.2121,1.3172;3.2592,-.8838,.6268;2.5004,-.5003,1.8826;.0001,-.7653,-.6668;1.141,-1.2532,-1.2873;.0074,-1.0999,.6866;-1.1471,-1.2539,-1.2749; 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 553.1805224086 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 2.153e-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:-.8462,1.2123,-.4869;2.0845,1.8559,.0007;2.64,2.0346,-.7664;-3.2304,-.203,1.3256;-2.5072,-.4941,1.8923;2.5529,1.1417,.4972;-3.2656,-.8744,.635;-.0012,.73,-.8393;.8461,1.2116,-.4915;-2.0807,1.861,.0103;-2.5516,1.1481,.5062;-2.6375,2.0446,-.7548;3.2258,-.2121,1.3172;3.2592,-.8838,.6268;2.5004,-.5003,1.8826;.0001,-.7653,-.6668;1.141,-1.2532,-1.2873;.0074,-1.0999,.6866;-1.1471,-1.2539,-1.2749; 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 1389 GEPOL Volume 947.8234 GEPOL Surface-area 724.2626 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43620816 553.18052241 -1258.61673057 -2080.90701870 822.29028813 -0.05907273 -1406.55927123 701.12306307 2.00615177 41.000056422699 41.000056422699 82.000112845399 -44.222065584510 -3.736769910226 -47.958835494736 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 -681.5536 -681.5518 -681.5329 -531.1194 -530.6551 -530.6542 -530.6032 -530.6026 -192.1565 -35.6138 -34.3194 -34.2545 -31.4569 -30.8019 -30.6680 -30.3570 -30.1707 -17.5951 -17.3777 -16.3394 -16.3218 -16.1802 -16.1749 -15.9466 -15.2267 -14.9670 -13.5533 -13.1375 -12.9076 -12.7001 -12.6091 -12.4573 -12.3023 -12.0507 -11.8674 -11.4500 -11.2029 -10.6403 -10.4587 -10.4072 -10.3040 3.1505 3.4914 4.6222 4.9697 5.8263 6.0561 6.7407 7.2155 7.8894 8.1942 8.3866 8.8198 10.2075 10.2605 11.3859 13.0843 13.8879 15.0304 22.1742 22.4778 22.4807 23.3392 23.6679 24.1944 25.1925 25.2443 26.1522 26.4406 26.6381 27.3014 27.6197 28.3819 28.4781 29.4111 29.9104 30.4137 30.7435 31.0336 31.3701 31.6650 32.0395 32.3283 32.5532 32.5635 33.3752 33.7475 34.2165 34.2575 34.3943 35.2687 35.3327 35.6395 36.3333 36.3654 36.6301 37.5438 38.0905 38.1880 40.5457 41.9142 45.1298 46.0661 46.3379 46.8791 47.3467 47.6153 47.9175 47.9485 48.0240 48.0969 48.2885 48.3026 48.3501 48.5754 48.6517 48.8134 48.8533 49.0905 49.7115 51.9532 52.2698 52.5009 52.9669 53.7106 56.3052 57.3545 60.2208 64.9390 64.9688 67.3156 67.3570 68.5895 68.6928 69.4033 69.8890 72.4754 72.4767 74.5112 74.5824 76.5860 80.1945 82.6437 88.0105 88.9513 89.0158 270.2503 687.1479 688.1330 693.3244 694.9906 698.5389 890.7030 891.5729 899.5011 -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 0.526239 -0.900797 0.476014 -0.865092 0.474024 0.478124 0.474400 -0.818721 0.526227 -0.900856 0.478123 0.476003 -0.865127 0.474422 0.473936 0.688576 -0.396334 -0.402872 -0.396288 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 0.4738 8.9008 0.5240 8.8651 0.5260 0.5219 0.5256 8.8187 0.4738 8.9009 0.5219 0.5240 8.8651 0.5256 0.5261 4.3114 9.3963 9.4029 9.3963 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 0.5262 -0.9008 0.4760 -0.8651 0.4740 0.4781 0.4744 -0.8187 0.5262 -0.9009 0.4781 0.4760 -0.8651 0.4744 0.4739 0.6886 -0.3963 -0.4029 -0.3963 0.7439 1.6729 0.7586 1.6964 0.7625 0.7955 0.7625 1.8151 0.7438 1.6728 0.7955 0.7586 1.6964 0.7624 0.7628 3.6941 1.0011 0.9985 1.0012 0.7439 1.6729 0.7586 1.6964 0.7625 0.7955 0.7625 1.8151 0.7438 1.6728 0.7955 0.7586 1.6964 0.7624 0.7628 3.6941 1.0011 0.9985 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 0.5050 0.2341 0.7582 0.6381 0.2340 0.7567 0.7558 0.1561 0.1561 0.5051 0.7504 0.6381 0.7582 0.7558 0.7565 0.9608 0.9466 0.9608 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006590418 -705.382918913844 -0.00957 0.00283 -0.00674 9.87970 -9.17778 0.70192 5.97416 -5.58672 0.38744 0.80178 2.03796 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:-.8467,1.2148,-.4889;2.0864,1.8555,-.0001;2.6433,2.0309,-.7671;-3.2334,-.2024,1.3261;-2.5109,-.499,1.8909;2.5515,1.1396,.497;-3.2748,-.8728,.6346;-.0009,.7332,-.8407;.8465,1.2154,-.4934;-2.0826,1.8595,.0096;-2.5512,1.1455,.5062;-2.6406,2.041,-.755;3.2256,-.2135,1.3164;3.2658,-.8833,.6243;2.4996,-.5073,1.8782;.0022,-.7614,-.6638;1.1435,-1.2504,-1.2828;.0105,-1.0911,.6909;-1.1442,-1.2545,-1.2698; 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 553.2704892906 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 2.155e-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 0.005 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:-.8467,1.2148,-.4889;2.0864,1.8555,-.0001;2.6433,2.0309,-.7671;-3.2334,-.2024,1.3261;-2.5109,-.499,1.8909;2.5515,1.1396,.497;-3.2748,-.8728,.6346;-.0009,.7332,-.8407;.8465,1.2154,-.4934;-2.0826,1.8595,.0096;-2.5512,1.1455,.5062;-2.6406,2.041,-.755;3.2256,-.2135,1.3164;3.2658,-.8833,.6243;2.4996,-.5073,1.8782;.0022,-.7614,-.6638;1.1435,-1.2504,-1.2828;.0105,-1.0911,.6909;-1.1442,-1.2545,-1.2698; 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 1388 GEPOL Volume 947.7929 GEPOL Surface-area 723.9634 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43624041 553.27048929 -1258.70672970 -2081.09522109 822.38849139 -0.05905167 -1406.55819279 701.12195238 2.00615341 41.000059214118 41.000059214118 82.000118428237 -44.221846004192 -3.736778818509 -47.958624822700 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 -681.5539 -681.5523 -681.5287 -531.1171 -530.6589 -530.6582 -530.6080 -530.6057 -192.1562 -35.6128 -34.3188 -34.2524 -31.4567 -30.8030 -30.6685 -30.3578 -30.1711 -17.5917 -17.3793 -16.3389 -16.3213 -16.1817 -16.1763 -15.9445 -15.2259 -14.9659 -13.5563 -13.1395 -12.9082 -12.7010 -12.6094 -12.4574 -12.3024 -12.0503 -11.8663 -11.4492 -11.2032 -10.6401 -10.4591 -10.4090 -10.3054 3.1511 3.4911 4.6219 4.9703 5.8274 6.0588 6.7329 7.2168 7.8928 8.1800 8.3892 8.8301 10.2117 10.2535 11.3900 13.0792 13.8782 15.0281 22.1643 22.4719 22.4820 23.3416 23.6595 24.1892 25.1953 25.2464 26.1539 26.4371 26.6362 27.3045 27.6162 28.3896 28.4805 29.4127 29.9037 30.4149 30.7413 31.0380 31.3654 31.6710 32.0449 32.3279 32.5493 32.5591 33.3783 33.7617 34.2186 34.2575 34.3891 35.2537 35.3336 35.6364 36.3273 36.3838 36.6287 37.5364 38.0961 38.1933 40.5428 41.9082 45.1273 46.0666 46.3434 46.8807 47.3489 47.6110 47.9164 47.9422 48.0209 48.0954 48.2873 48.3001 48.3473 48.5698 48.6587 48.8149 48.8520 49.0923 49.7069 51.9518 52.2679 52.4977 52.9715 53.7234 56.3053 57.3721 60.2282 64.9391 64.9679 67.3006 67.3720 68.5813 68.6946 69.3939 69.8885 72.4713 72.4733 74.5249 74.6019 76.5846 80.1816 82.6574 88.0069 88.9487 89.0195 270.2497 687.1461 688.1277 693.3441 694.9945 698.5366 890.7009 891.5724 899.5006 -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 0.526299 -0.900838 0.476038 -0.865096 0.474109 0.478190 0.474414 -0.818665 0.526260 -0.900957 0.478201 0.476003 -0.865156 0.474385 0.473990 0.688412 -0.396354 -0.402978 -0.396256 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 0.4737 8.9008 0.5240 8.8651 0.5259 0.5218 0.5256 8.8187 0.4737 8.9010 0.5218 0.5240 8.8652 0.5256 0.5260 4.3116 9.3964 9.4030 9.3963 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 0.5263 -0.9008 0.4760 -0.8651 0.4741 0.4782 0.4744 -0.8187 0.5263 -0.9010 0.4782 0.4760 -0.8652 0.4744 0.4740 0.6884 -0.3964 -0.4030 -0.3963 0.7438 1.6729 0.7586 1.6964 0.7624 0.7955 0.7624 1.8153 0.7437 1.6727 0.7954 0.7586 1.6965 0.7625 0.7628 3.6943 1.0011 0.9983 1.0013 0.7438 1.6729 0.7586 1.6964 0.7624 0.7955 0.7624 1.8153 0.7437 1.6727 0.7954 0.7586 1.6965 0.7624 0.7628 3.6943 1.0011 0.9983 1.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5050 0.2340 0.7582 0.6380 0.2340 0.7566 0.7559 0.1563 0.1562 0.5050 0.7506 0.6379 0.7582 0.7558 0.7563 0.9608 0.9463 0.9610 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006592143 -705.382921177961 -0.03157 0.01821 -0.01336 9.84302 -9.15703 0.68599 5.93769 -5.56359 0.37411 0.78148 1.98638 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:-.8467,1.2148,-.4889;2.0864,1.8555,-.0001;2.6433,2.0309,-.7671;-3.2334,-.2024,1.3261;-2.5109,-.499,1.8909;2.5515,1.1396,.497;-3.2748,-.8728,.6346;-.0009,.7332,-.8407;.8465,1.2154,-.4934;-2.0826,1.8595,.0096;-2.5512,1.1455,.5062;-2.6406,2.041,-.755;3.2256,-.2135,1.3164;3.2658,-.8833,.6243;2.4996,-.5073,1.8782;.0022,-.7614,-.6638;1.1435,-1.2504,-1.2828;.0105,-1.0911,.6909;-1.1442,-1.2545,-1.2698; 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 553.2704892906 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 2.155e-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 0.005 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:-.8467,1.2148,-.4889;2.0864,1.8555,-.0001;2.6433,2.0309,-.7671;-3.2334,-.2024,1.3261;-2.5109,-.499,1.8909;2.5515,1.1396,.497;-3.2748,-.8728,.6346;-.0009,.7332,-.8407;.8465,1.2154,-.4934;-2.0826,1.8595,.0096;-2.5512,1.1455,.5062;-2.6406,2.041,-.755;3.2256,-.2135,1.3164;3.2658,-.8833,.6243;2.4996,-.5073,1.8782;.0022,-.7614,-.6638;1.1435,-1.2504,-1.2828;.0105,-1.0911,.6909;-1.1442,-1.2545,-1.2698; 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 1388 GEPOL Volume 947.7929 GEPOL Surface-area 723.9634 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43626662 553.27048929 -1258.70675591 -2081.09500029 822.38824438 -0.05905967 -1406.55806968 701.12180306 2.00615366 41.000059258356 41.000059258356 82.000118516712 -44.221829316951 -3.736778683803 -47.958608000754 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 -681.5546 -681.5519 -681.5309 -531.1213 -530.6592 -530.6567 -530.6043 -530.6026 -192.1555 -35.6130 -34.3188 -34.2527 -31.4574 -30.8026 -30.6687 -30.3573 -30.1707 -17.5921 -17.3801 -16.3382 -16.3206 -16.1819 -16.1762 -15.9448 -15.2262 -14.9659 -13.5558 -13.1391 -12.9085 -12.7008 -12.6094 -12.4571 -12.3023 -12.0503 -11.8664 -11.4494 -11.2039 -10.6399 -10.4589 -10.4087 -10.3047 3.1510 3.4910 4.6219 4.9704 5.8273 6.0586 6.7330 7.2168 7.8926 8.1802 8.3897 8.8303 10.2117 10.2533 11.3899 13.0795 13.8784 15.0282 22.1641 22.4718 22.4819 23.3415 23.6593 24.1893 25.1954 25.2468 26.1538 26.4372 26.6360 27.3047 27.6168 28.3894 28.4805 29.4126 29.9039 30.4149 30.7415 31.0379 31.3655 31.6711 32.0455 32.3283 32.5493 32.5590 33.3784 33.7620 34.2189 34.2575 34.3891 35.2537 35.3336 35.6363 36.3273 36.3838 36.6287 37.5367 38.0960 38.1933 40.5424 41.9078 45.1273 46.0665 46.3433 46.8808 47.3492 47.6111 47.9170 47.9420 48.0217 48.0958 48.2873 48.3000 48.3471 48.5701 48.6588 48.8151 48.8520 49.0923 49.7074 51.9515 52.2681 52.4975 52.9717 53.7240 56.3054 57.3720 60.2280 64.9389 64.9679 67.3007 67.3719 68.5819 68.6951 69.3943 69.8887 72.4708 72.4736 74.5254 74.6025 76.5844 80.1814 82.6570 88.0068 88.9488 89.0197 270.2503 687.1469 688.1286 693.3449 694.9970 698.5347 890.6998 891.5722 899.4998 -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 0.526352 -0.900844 0.476014 -0.865096 0.474104 0.478225 0.474445 -0.818694 0.526301 -0.900978 0.478230 0.475976 -0.865165 0.474409 0.473964 0.688378 -0.396352 -0.403043 -0.396228 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 0.4736 8.9008 0.5240 8.8651 0.5259 0.5218 0.5256 8.8187 0.4737 8.9010 0.5218 0.5240 8.8652 0.5256 0.5260 4.3116 9.3964 9.4030 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 0.5264 -0.9008 0.4760 -0.8651 0.4741 0.4782 0.4744 -0.8187 0.5263 -0.9010 0.4782 0.4760 -0.8652 0.4744 0.4740 0.6884 -0.3964 -0.4030 -0.3962 0.7437 1.6729 0.7586 1.6964 0.7624 0.7954 0.7624 1.8153 0.7437 1.6726 0.7954 0.7586 1.6965 0.7624 0.7629 3.6944 1.0012 0.9982 1.0013 0.7437 1.6729 0.7586 1.6964 0.7624 0.7954 0.7624 1.8153 0.7437 1.6726 0.7954 0.7586 1.6965 0.7624 0.7629 3.6944 1.0012 0.9982 1.0013 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5049 0.2340 0.7582 0.6379 0.2340 0.7566 0.7558 0.1563 0.1562 0.5050 0.7507 0.6378 0.7582 0.7558 0.7563 0.9608 0.9461 0.9610 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 10 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006592143 -705.382947388130 -0.03157 0.01821 -0.01337 9.84302 -9.15671 0.68631 5.93769 -5.56330 0.37439 0.78190 1.98744