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:-.4759,.8902,.6956;2.4126,1.1863,.7751;3.0593,.4762,.69;-2.7384,.1894,-1.6415;-2.0858,-.4252,-1.9928;2.2297,1.4769,-.1454;-3.1959,-.3226,-.9668;.1047,.2244,1.2476;1.0686,.5548,1.1224;-1.1832,1.8432,-.179;-.4864,2.1392,-.7815;-1.7789,1.2819,-.7329;1.4932,1.8536,-1.6993;1.2817,.9799,-2.0512;2.0461,2.2628,-2.3763;-.1196,-1.2238,.8602;.1765,-1.4104,-.488;.709,-2.0026,1.6532;-1.4556,-1.5056,1.1043; 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 558.4235642857 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 2.113e-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 0.013 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:-.4759,.8902,.6956;2.4126,1.1863,.7751;3.0593,.4762,.69;-2.7384,.1894,-1.6415;-2.0858,-.4252,-1.9928;2.2297,1.4769,-.1454;-3.1959,-.3226,-.9668;.1047,.2244,1.2476;1.0686,.5548,1.1224;-1.1832,1.8432,-.179;-.4864,2.1392,-.7815;-1.7789,1.2819,-.7329;1.4932,1.8536,-1.6993;1.2817,.9799,-2.0512;2.0461,2.2628,-2.3763;-.1196,-1.2238,.8602;.1765,-1.4104,-.488;.709,-2.0026,1.6532;-1.4556,-1.5056,1.1043; 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 1363 GEPOL Volume 943.1104 GEPOL Surface-area 716.8445 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43684448 558.42356429 -1263.86040877 -2091.17366561 827.31325684 -0.07114000 -1406.53566325 701.09881877 2.00618747 41.000132856536 41.000132856536 82.000265713072 -44.217305995940 -3.736758290754 -47.954064286693 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 -681.5730 -681.5705 -681.5684 -531.2177 -530.7696 -530.6504 -530.5977 -530.5526 -192.2048 -35.6391 -34.3401 -34.2961 -31.5173 -30.7576 -30.7095 -30.3945 -30.1507 -17.6270 -17.1673 -16.5180 -16.2631 -16.2029 -16.1832 -15.9294 -15.2570 -14.9666 -13.4882 -13.0977 -12.9901 -12.7490 -12.7262 -12.4782 -12.3471 -11.9912 -11.9220 -11.4765 -11.3949 -10.5362 -10.4728 -10.4158 -10.3237 2.7972 3.7524 4.6177 5.4384 5.8110 6.4215 6.5581 7.1172 7.7078 7.9164 8.2242 8.8064 9.7297 10.4316 11.1553 13.0485 13.5946 14.9845 21.9421 22.2788 22.9952 23.2771 23.6895 24.8556 25.3586 25.6525 25.8470 26.3083 26.8408 27.0014 27.7584 28.4701 29.0238 29.2692 29.9034 30.2848 30.6246 31.0228 31.4082 31.6895 32.1075 32.3819 32.7397 32.8699 33.2164 33.7540 33.9746 34.6133 34.8588 35.0142 35.7906 35.9839 36.2421 36.4425 36.8597 37.2074 37.5641 38.0042 40.7064 41.4974 45.0392 45.8850 46.1486 46.7054 47.5017 47.5398 47.7549 47.9778 48.0834 48.2603 48.2928 48.3279 48.5311 48.6623 48.7376 48.8934 48.9973 49.4480 51.0090 51.4241 51.8930 52.3815 52.9743 53.6748 55.0698 57.0769 59.9176 64.9073 65.0110 66.8342 67.4022 68.1883 68.4840 69.5601 69.8399 72.5480 72.6313 73.4434 74.7873 75.3105 79.4522 82.0058 87.9680 88.8325 88.9375 270.0871 686.6109 688.6219 692.8751 694.9635 698.4940 890.5984 891.2580 899.3172 -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 0.522570 -0.895495 0.475958 -0.864662 0.474141 0.474563 0.474464 -0.816305 0.520544 -0.910784 0.464514 0.476584 -0.858274 0.476444 0.480527 0.697029 -0.402097 -0.393660 -0.396062 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 0.4774 8.8955 0.5240 8.8647 0.5259 0.5254 0.5255 8.8163 0.4795 8.9108 0.5355 0.5234 8.8583 0.5236 0.5195 4.3030 9.4021 9.3937 9.3961 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 0.5226 -0.8955 0.4760 -0.8647 0.4741 0.4746 0.4745 -0.8163 0.5205 -0.9108 0.4645 0.4766 -0.8583 0.4764 0.4805 0.6970 -0.4021 -0.3937 -0.3961 0.7465 1.6782 0.7592 1.6970 0.7627 0.7968 0.7612 1.8224 0.7515 1.6624 0.7905 0.7979 1.7214 0.7587 0.7542 3.6802 0.9985 1.0053 1.0016 0.7465 1.6782 0.7592 1.6970 0.7627 0.7968 0.7612 1.8224 0.7515 1.6624 0.7905 0.7979 1.7214 0.7587 0.7542 3.6802 0.9985 1.0053 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 0.5032 0.2414 0.7585 0.6557 0.2228 0.7561 0.7575 0.1573 0.1392 0.5250 0.7377 0.7291 0.6399 0.7528 0.7534 0.9508 0.9717 0.9625 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006937951 -705.381682596546 2.51819 -0.87480 1.64339 14.76911 -13.11835 1.65077 -9.72977 6.31153 -3.41825 4.13644 10.51401 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:-.4761,.8917,.6944;2.4156,1.1812,.775;3.0603,.4703,.6882;-2.7397,.1877,-1.6399;-2.0848,-.4226,-1.9962;2.2299,1.4726,-.1456;-3.1937,-.3293,-.9657;.1046,.2262,1.2463;1.0694,.5569,1.1239;-1.1856,1.8444,-.1792;-.4899,2.1413,-.7826;-1.7799,1.2823,-.7336;1.4907,1.8508,-1.6993;1.2848,.9814,-2.0605;2.0455,2.2681,-2.3673;-.1197,-1.2217,.8614;.177,-1.4096,-.4865;.7088,-1.9995,1.6554;-1.4556,-1.5037,1.1052; 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 558.4824791687 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 2.115e-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 0.007 sec Total time needed 0.014 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:-.4761,.8917,.6944;2.4156,1.1812,.775;3.0603,.4703,.6882;-2.7397,.1877,-1.6399;-2.0848,-.4226,-1.9962;2.2299,1.4726,-.1456;-3.1937,-.3293,-.9657;.1046,.2262,1.2463;1.0694,.5569,1.1239;-1.1856,1.8444,-.1792;-.4899,2.1413,-.7826;-1.7799,1.2823,-.7336;1.4907,1.8508,-1.6993;1.2848,.9814,-2.0605;2.0455,2.2681,-2.3673;-.1197,-1.2217,.8614;.177,-1.4096,-.4865;.7088,-1.9995,1.6554;-1.4556,-1.5037,1.1052; 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 942.9251 GEPOL Surface-area 716.7370 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43684140 558.48247917 -1263.91932057 -2091.30473273 827.38541216 -0.07111203 -1406.54003403 701.10319263 2.00618119 41.000134985428 41.000134985428 82.000269970856 -44.217940190579 -3.736811636817 -47.954751827397 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 -681.5699 -681.5679 -681.5642 -531.2125 -530.7557 -530.6559 -530.6086 -530.5507 -192.2007 -35.6374 -34.3388 -34.2927 -31.5151 -30.7599 -30.7151 -30.3978 -30.1524 -17.6283 -17.1697 -16.5178 -16.2654 -16.2122 -16.1829 -15.9288 -15.2561 -14.9648 -13.4869 -13.0968 -12.9909 -12.7490 -12.7251 -12.4773 -12.3458 -11.9916 -11.9203 -11.4741 -11.3902 -10.5387 -10.4720 -10.4176 -10.3228 2.8033 3.7515 4.6215 5.4408 5.8162 6.4274 6.5621 7.1160 7.7124 7.9096 8.2173 8.8007 9.7285 10.4230 11.1726 13.0445 13.5982 14.9870 21.9425 22.2859 22.9933 23.2813 23.6905 24.8584 25.3584 25.6432 25.8419 26.3038 26.8505 27.0194 27.7631 28.4724 29.0200 29.2704 29.9110 30.2961 30.6281 31.0215 31.4058 31.6982 32.1072 32.3848 32.7395 32.8697 33.2161 33.7507 33.9704 34.6001 34.8574 35.0157 35.7810 35.9767 36.2319 36.4418 36.8552 37.1935 37.5589 38.0046 40.7027 41.5015 45.0483 45.8898 46.1568 46.7086 47.5090 47.5478 47.7576 47.9739 48.0821 48.2632 48.2971 48.3197 48.5266 48.6561 48.7325 48.8925 49.0021 49.4423 51.0034 51.4314 51.8952 52.3955 52.9744 53.6786 55.0625 57.0854 59.9483 64.9334 65.0229 66.8466 67.4032 68.1847 68.4874 69.5551 69.8474 72.5136 72.7002 73.4283 74.7842 75.3135 79.4570 82.0297 87.9675 88.8375 88.9398 270.1027 686.6189 688.6185 692.8619 694.9583 698.4875 890.6010 891.2602 899.3182 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 0.522631 -0.895490 0.476039 -0.864685 0.474143 0.474707 0.474496 -0.815914 0.520635 -0.910705 0.464516 0.476508 -0.858163 0.476475 0.480372 0.696397 -0.402141 -0.393724 -0.396096 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 0.4774 8.8955 0.5240 8.8647 0.5259 0.5253 0.5255 8.8159 0.4794 8.9107 0.5355 0.5235 8.8582 0.5235 0.5196 4.3036 9.4021 9.3937 9.3961 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 0.5226 -0.8955 0.4760 -0.8647 0.4741 0.4747 0.4745 -0.8159 0.5206 -0.9107 0.4645 0.4765 -0.8582 0.4765 0.4804 0.6964 -0.4021 -0.3937 -0.3961 0.7465 1.6783 0.7591 1.6969 0.7626 0.7965 0.7612 1.8228 0.7513 1.6626 0.7904 0.7980 1.7215 0.7586 0.7542 3.6810 0.9984 1.0051 1.0015 0.7465 1.6783 0.7591 1.6969 0.7626 0.7965 0.7612 1.8228 0.7513 1.6626 0.7904 0.7980 1.7215 0.7586 0.7542 3.6810 0.9984 1.0051 1.0015 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5031 0.2414 0.7584 0.6557 0.2229 0.7561 0.7574 0.1573 0.1391 0.5246 0.7386 0.7293 0.6400 0.7530 0.7535 0.9509 0.9715 0.9624 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006936417 -705.381700214359 2.52239 -0.86979 1.65260 14.75987 -13.09919 1.66068 -9.74442 6.31908 -3.42534 4.14992 10.54827 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:-.4761,.8917,.6944;2.4156,1.1812,.775;3.0603,.4703,.6882;-2.7397,.1877,-1.6399;-2.0848,-.4226,-1.9962;2.2299,1.4726,-.1456;-3.1937,-.3293,-.9657;.1046,.2262,1.2463;1.0694,.5569,1.1239;-1.1856,1.8444,-.1792;-.4899,2.1413,-.7826;-1.7799,1.2823,-.7336;1.4907,1.8508,-1.6993;1.2848,.9814,-2.0605;2.0455,2.2681,-2.3673;-.1197,-1.2217,.8614;.177,-1.4096,-.4865;.7088,-1.9995,1.6554;-1.4556,-1.5037,1.1052; 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 558.4824791687 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 2.115e-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 0.013 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:-.4761,.8917,.6944;2.4156,1.1812,.775;3.0603,.4703,.6882;-2.7397,.1877,-1.6399;-2.0848,-.4226,-1.9962;2.2299,1.4726,-.1456;-3.1937,-.3293,-.9657;.1046,.2262,1.2463;1.0694,.5569,1.1239;-1.1856,1.8444,-.1792;-.4899,2.1413,-.7826;-1.7799,1.2823,-.7336;1.4907,1.8508,-1.6993;1.2848,.9814,-2.0605;2.0455,2.2681,-2.3673;-.1197,-1.2217,.8614;.177,-1.4096,-.4865;.7088,-1.9995,1.6554;-1.4556,-1.5037,1.1052; 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 942.9251 GEPOL Surface-area 716.7370 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -705.43682599 558.48247917 -1263.91930516 -2091.30402362 827.38471846 -0.07111216 -1406.53902024 701.10219425 2.00618260 41.000134982380 41.000134982380 82.000269964760 -44.217912132655 -3.736810526454 -47.954722659109 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 -681.5698 -681.5675 -681.5652 -531.2134 -530.7447 -530.6596 -530.6061 -530.5513 -192.1999 -35.6373 -34.3384 -34.2928 -31.5154 -30.7585 -30.7135 -30.3971 -30.1521 -17.6283 -17.1702 -16.5159 -16.2649 -16.2108 -16.1836 -15.9287 -15.2560 -14.9646 -13.4866 -13.0969 -12.9900 -12.7480 -12.7250 -12.4775 -12.3447 -11.9912 -11.9202 -11.4740 -11.3905 -10.5346 -10.4731 -10.4171 -10.3234 2.8040 3.7515 4.6225 5.4413 5.8170 6.4284 6.5622 7.1161 7.7124 7.9097 8.2178 8.8006 9.7284 10.4229 11.1729 13.0448 13.5984 14.9873 21.9424 22.2858 22.9929 23.2831 23.6902 24.8581 25.3587 25.6433 25.8425 26.3038 26.8509 27.0212 27.7631 28.4738 29.0201 29.2704 29.9113 30.2974 30.6297 31.0210 31.4055 31.6998 32.1071 32.3853 32.7397 32.8699 33.2164 33.7509 33.9705 34.6011 34.8575 35.0160 35.7814 35.9768 36.2324 36.4420 36.8553 37.1935 37.5591 38.0047 40.7026 41.5016 45.0485 45.8900 46.1569 46.7091 47.5091 47.5476 47.7570 47.9755 48.0836 48.2631 48.2973 48.3218 48.5271 48.6560 48.7329 48.8920 49.0022 49.4423 51.0058 51.4324 51.8956 52.3955 52.9742 53.6792 55.0626 57.0854 59.9486 64.9339 65.0248 66.8469 67.4034 68.1853 68.4875 69.5554 69.8477 72.5124 72.7040 73.4289 74.7839 75.3134 79.4567 82.0298 87.9677 88.8377 88.9401 270.1034 686.6225 688.6199 692.8645 694.9583 698.4870 890.6007 891.2604 899.3180 -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 0.522636 -0.895460 0.476046 -0.864733 0.474165 0.474652 0.474504 -0.815931 0.520632 -0.910708 0.464503 0.476520 -0.857993 0.476412 0.480326 0.696419 -0.402161 -0.393732 -0.396097 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 0.4774 8.8955 0.5240 8.8647 0.5258 0.5253 0.5255 8.8159 0.4794 8.9107 0.5355 0.5235 8.8580 0.5236 0.5197 4.3036 9.4022 9.3937 9.3961 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 0.5226 -0.8955 0.4760 -0.8647 0.4742 0.4747 0.4745 -0.8159 0.5206 -0.9107 0.4645 0.4765 -0.8580 0.4764 0.4803 0.6964 -0.4022 -0.3937 -0.3961 0.7465 1.6784 0.7591 1.6969 0.7626 0.7966 0.7612 1.8228 0.7513 1.6626 0.7905 0.7980 1.7217 0.7587 0.7543 3.6810 0.9983 1.0051 1.0015 0.7465 1.6784 0.7591 1.6969 0.7626 0.7966 0.7612 1.8228 0.7513 1.6626 0.7905 0.7980 1.7217 0.7587 0.7543 3.6810 0.9983 1.0051 1.0015 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5031 0.2414 0.7584 0.6556 0.2229 0.7561 0.7574 0.1573 0.1391 0.5246 0.7386 0.7293 0.6400 0.7530 0.7536 0.9509 0.9715 0.9624 0 7 0 9 1 2 1 5 1 8 3 4 3 6 3 11 5 12 7 8 7 15 9 10 9 11 12 13 12 14 15 16 15 17 15 18 -0.006936417 -705.381684804921 2.52239 -0.86957 1.65282 14.75987 -13.09903 1.66084 -9.74442 6.31893 -3.42548 4.15020 10.54896