Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9462,.811,1.7772;1.4135,-.1206,1.7677;1.3378,1.3981,1.0135;2.1232,-1.749,.8387;1.4963,.1419,-1.9536;.5379,.068,-1.8303;-1.4806,.5253,.9541;-.0242,.6661,1.5158;1.6234,.251,-2.9026;-2.1002,.5288,1.6939;2.0503,-1.4364,1.7802;1.4211,-2.039,2.1943;-.9018,3.082,-.4627;-1.2377,2.3182,.032;-1.0942,2.8654,-1.3808;1.7068,2.2388,-.1536;1.7704,1.5703,-.8665;.837,2.6694,-.3167;2.21,-2.2361,-.7533;2.0155,-1.4136,-1.2478;1.4184,-2.7728,-.8656;-1.739,-.5546,.0013;-1.262,-.1248,-1.2623;-1.0604,-1.7313,.3508;-3.1077,-.8244,-.0926; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 813.7848081106 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 2.046e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.214 sec Total time needed 0.227 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9462,.811,1.7772;1.4135,-.1206,1.7677;1.3378,1.3981,1.0135;2.1232,-1.749,.8387;1.4963,.1419,-1.9536;.5379,.068,-1.8303;-1.4806,.5253,.9541;-.0242,.6661,1.5158;1.6234,.251,-2.9026;-2.1002,.5288,1.6939;2.0503,-1.4364,1.7802;1.4211,-2.039,2.1943;-.9018,3.082,-.4627;-1.2377,2.3182,.032;-1.0942,2.8654,-1.3808;1.7068,2.2388,-.1536;1.7704,1.5703,-.8665;.837,2.6694,-.3167;2.21,-2.2361,-.7533;2.0155,-1.4136,-1.2478;1.4184,-2.7728,-.8656;-1.739,-.5546,.0013;-1.262,-.1248,-1.2623;-1.0604,-1.7313,.3508;-3.1077,-.8244,-.0926; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1765 GEPOL Volume 1158.9070 GEPOL Surface-area 854.1192 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02756790 813.78480811 -1671.81237601 -2810.14287576 1138.33049974 -0.07334503 -1710.70323773 852.67566983 2.00627659 51.000042168622 51.000042168622 102.000084337244 -54.236297491615 -4.636998120659 -58.873295612275 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5923 -681.3434 -681.3015 -531.4050 -530.8048 -530.5502 -530.3554 -530.3496 -530.3442 -530.2921 -191.8669 -35.3867 -34.1469 -34.0002 -31.8814 -30.8086 -30.6100 -30.3759 -30.1214 -30.0202 -29.8737 -17.3053 -17.1912 -16.9331 -16.5293 -16.2505 -16.0875 -16.0196 -15.9627 -15.7204 -14.9945 -14.9168 -13.5691 -13.2007 -13.0403 -12.7725 -12.7037 -12.5530 -12.5179 -12.4290 -12.0800 -11.8473 -11.7942 -11.3183 -11.0164 -10.5760 -10.4438 -10.3156 -10.1572 -10.1300 -10.1189 2.8034 3.8606 4.1881 4.9166 5.1415 6.0569 6.5275 7.0927 7.1723 7.5066 7.7797 8.1032 8.5638 9.0084 9.2398 9.6942 10.3886 10.8443 12.3512 13.1944 13.8702 15.0152 20.6187 21.8683 22.6404 23.0731 23.5446 23.6123 24.2752 24.4956 25.1978 25.4617 25.7939 25.9782 26.5341 26.7314 26.8597 27.0294 27.9491 28.2024 28.3472 28.6398 29.3758 30.1033 30.2116 30.7876 30.8715 31.0907 31.3682 31.7680 32.1470 32.3636 32.6140 32.8243 33.0677 33.5425 33.8806 34.0855 34.3399 34.4718 35.3059 35.4118 35.6497 36.2126 36.4722 36.7208 37.2630 37.4477 37.6899 38.1164 39.4492 39.6447 41.2648 42.7609 45.1690 46.0565 46.1950 46.7043 47.1294 47.1628 47.5463 47.8077 47.9564 48.0333 48.1288 48.2083 48.3422 48.3776 48.5815 48.6692 48.7383 48.9190 49.1339 49.1596 49.5812 49.9066 50.1808 50.5456 50.9563 51.3823 51.8503 52.6251 52.7402 53.5274 53.7238 54.1682 55.0763 56.7878 62.3676 65.5596 66.0771 66.4690 67.3745 68.1395 68.7448 69.2325 69.5674 70.7691 72.6788 72.8034 73.7409 73.8546 74.0676 74.6135 75.5708 78.4142 78.7796 83.8943 87.3910 88.7428 89.1201 270.5798 688.5740 689.0964 692.1736 693.7950 695.4120 695.9238 698.5603 890.1532 890.9296 898.6561 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F -0.909858 0.509083 0.498831 0.476966 -0.874918 0.480509 -0.773457 0.517819 0.481941 0.486040 -0.905973 0.473779 -0.893829 0.469786 0.463947 -0.925073 0.468446 0.462615 -0.903774 0.469082 0.463209 0.704915 -0.420116 -0.412124 -0.407847 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9099 0.4909 0.5012 0.5230 8.8749 0.5195 8.7735 0.4822 0.5181 0.5140 8.9060 0.5262 8.8938 0.5302 0.5361 8.9251 0.5316 0.5374 8.9038 0.5309 0.5368 4.2951 9.4201 9.4121 9.4078 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9099 0.5091 0.4988 0.4770 -0.8749 0.4805 -0.7735 0.5178 0.4819 0.4860 -0.9060 0.4738 -0.8938 0.4698 0.4639 -0.9251 0.4684 0.4626 -0.9038 0.4691 0.4632 0.7049 -0.4201 -0.4121 -0.4078 1.6747 0.7663 0.7784 0.8001 1.7250 0.7809 1.8840 0.7578 0.7537 0.7459 1.6634 0.7616 1.6561 0.7914 0.7710 1.6487 0.8012 0.8112 1.6517 0.8010 0.7724 3.6560 0.9831 0.9860 0.9896 1.6747 0.7663 0.7784 0.8001 1.7250 0.7809 1.8840 0.7578 0.7537 0.7459 1.6634 0.7616 1.6561 0.7914 0.7710 1.6487 0.8012 0.8112 1.6517 0.8010 0.7724 3.6560 0.9831 0.9860 0.9896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5181 0.5242 0.5601 0.2464 0.2558 0.6194 0.1791 0.6840 0.7527 0.1229 0.1295 0.1906 0.7363 0.8364 0.7588 0.7075 0.7688 0.1473 0.6774 0.6641 0.6717 0.7673 0.8530 0.9423 0.9566 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010371444 -857.949957952657 16.62721 -15.97949 0.64772 7.05838 -6.98502 0.07336 0.63475 -1.48161 -0.84685 1.06868 2.71637 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9458,.8111,1.7745;1.415,-.1196,1.7665;1.3386,1.4001,1.0126;2.1256,-1.7493,.8406;1.4958,.1413,-1.9519;.537,.0679,-1.8296;-1.4818,.5237,.9506;-.0232,.6642,1.5105;1.6238,.249,-2.9007;-2.0967,.5233,1.6927;2.0534,-1.4345,1.7813;1.4247,-2.036,2.1969;-.9004,3.0842,-.4583;-1.2351,2.3203,.0367;-1.0955,2.8681,-1.376;1.7081,2.2403,-.1546;1.7709,1.572,-.8678;.8386,2.6717,-.3174;2.2095,-2.2375,-.7514;2.014,-1.4154,-1.2457;1.4171,-2.7734,-.861;-1.7421,-.5555,-.0021;-1.2675,-.1272,-1.2664;-1.0649,-1.7329,.3452;-3.1102,-.8244,-.0945; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 813.6184430301 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 2.043e-02 Time for diagonalization 0.013 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.039 sec Total time needed 0.052 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9458,.8111,1.7745;1.415,-.1196,1.7665;1.3386,1.4001,1.0126;2.1256,-1.7493,.8406;1.4958,.1413,-1.9519;.537,.0679,-1.8296;-1.4818,.5237,.9506;-.0232,.6642,1.5105;1.6238,.249,-2.9007;-2.0967,.5233,1.6927;2.0534,-1.4345,1.7813;1.4247,-2.036,2.1969;-.9004,3.0842,-.4583;-1.2351,2.3203,.0367;-1.0955,2.8681,-1.376;1.7081,2.2403,-.1546;1.7709,1.572,-.8678;.8386,2.6717,-.3174;2.2095,-2.2375,-.7514;2.014,-1.4154,-1.2457;1.4171,-2.7734,-.861;-1.7421,-.5555,-.0021;-1.2675,-.1272,-1.2664;-1.0649,-1.7329,.3452;-3.1102,-.8244,-.0945; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1765 GEPOL Volume 1158.7443 GEPOL Surface-area 854.3370 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02754738 813.61844303 -1671.64599041 -2809.80339612 1138.15740571 -0.07347082 -1710.71246392 852.68491654 2.00626566 51.000044482734 51.000044482734 102.000088965468 -54.237385872131 -4.637068669526 -58.874454541657 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5896 -681.3415 -681.2972 -531.4105 -530.8038 -530.5499 -530.3552 -530.3464 -530.3419 -530.2930 -191.8576 -35.3920 -34.1465 -34.0007 -31.8835 -30.8089 -30.6129 -30.3780 -30.1246 -30.0231 -29.8781 -17.3058 -17.1925 -16.9354 -16.5284 -16.2525 -16.0881 -16.0202 -15.9632 -15.7248 -14.9965 -14.9193 -13.5690 -13.2011 -13.0430 -12.7724 -12.7034 -12.5542 -12.5191 -12.4295 -12.0824 -11.8450 -11.7926 -11.3143 -11.0176 -10.5775 -10.4446 -10.3166 -10.1578 -10.1304 -10.1188 2.8025 3.8607 4.1905 4.9207 5.1427 6.0585 6.5261 7.1038 7.1716 7.5091 7.7774 8.1046 8.5683 9.0086 9.2376 9.6888 10.3868 10.8423 12.3651 13.2029 13.8866 15.0389 20.6227 21.8708 22.6341 23.0761 23.5405 23.6129 24.2762 24.5033 25.2032 25.4696 25.7933 25.9802 26.5383 26.7318 26.8615 27.0358 27.9441 28.2088 28.3522 28.6502 29.3816 30.1051 30.2083 30.7857 30.8754 31.0925 31.3671 31.7636 32.1441 32.3616 32.6136 32.8170 33.0673 33.5341 33.8736 34.0685 34.3334 34.4697 35.3041 35.4107 35.6474 36.2088 36.4799 36.7374 37.2669 37.4497 37.7071 38.1147 39.4397 39.6307 41.2800 42.7663 45.1638 46.1011 46.2431 46.7043 47.1314 47.1565 47.5440 47.8056 47.9533 48.0328 48.1285 48.2097 48.3420 48.3770 48.5808 48.6662 48.7387 48.9164 49.1563 49.1865 49.5799 49.9053 50.1831 50.5249 50.9633 51.3918 51.8556 52.6192 52.7377 53.5331 53.7244 54.1692 55.0865 56.7920 62.4021 65.5997 66.1025 66.4702 67.3640 68.1341 68.7468 69.2394 69.5572 70.7859 72.6851 72.8077 73.7197 73.8511 74.0780 74.6114 75.5729 78.4060 78.7734 83.9216 87.3974 88.7856 89.1542 270.6136 688.5699 689.0976 692.1668 693.7900 695.4101 695.9158 698.5555 890.1766 890.9538 898.6718 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F -0.909953 0.509097 0.498889 0.476969 -0.874774 0.480486 -0.773216 0.517871 0.481895 0.485953 -0.905869 0.473800 -0.893812 0.469737 0.463989 -0.924997 0.468435 0.462655 -0.903700 0.469021 0.463198 0.703258 -0.419826 -0.411795 -0.407311 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9100 0.4909 0.5011 0.5230 8.8748 0.5195 8.7732 0.4821 0.5181 0.5140 8.9059 0.5262 8.8938 0.5303 0.5360 8.9250 0.5316 0.5373 8.9037 0.5310 0.5368 4.2967 9.4198 9.4118 9.4073 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9100 0.5091 0.4989 0.4770 -0.8748 0.4805 -0.7732 0.5179 0.4819 0.4860 -0.9059 0.4738 -0.8938 0.4697 0.4640 -0.9250 0.4684 0.4627 -0.9037 0.4690 0.4632 0.7033 -0.4198 -0.4118 -0.4073 1.6746 0.7663 0.7784 0.8001 1.7251 0.7809 1.8843 0.7578 0.7537 0.7459 1.6636 0.7615 1.6561 0.7914 0.7710 1.6488 0.8012 0.8111 1.6518 0.8010 0.7724 3.6583 0.9833 0.9863 0.9901 1.6746 0.7663 0.7784 0.8001 1.7251 0.7809 1.8843 0.7578 0.7537 0.7459 1.6636 0.7615 1.6561 0.7914 0.7710 1.6488 0.8012 0.8111 1.6518 0.8010 0.7724 3.6583 0.9833 0.9863 0.9901 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5180 0.5241 0.5602 0.2465 0.2558 0.6195 0.1791 0.6843 0.7528 0.1229 0.1294 0.1904 0.7364 0.8369 0.7588 0.7077 0.7688 0.1472 0.6775 0.6641 0.6719 0.7673 0.8538 0.9428 0.9573 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 4 19 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010366265 -857.949972556495 16.66338 -16.00185 0.66153 7.06772 -6.99361 0.07412 0.67091 -1.50636 -0.83545 1.06822 2.71519 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9458,.8111,1.7745;1.415,-.1196,1.7665;1.3386,1.4001,1.0126;2.1256,-1.7493,.8406;1.4958,.1413,-1.9519;.537,.0679,-1.8296;-1.4818,.5237,.9506;-.0232,.6642,1.5105;1.6238,.249,-2.9007;-2.0967,.5233,1.6927;2.0534,-1.4345,1.7813;1.4247,-2.036,2.1969;-.9004,3.0842,-.4583;-1.2351,2.3203,.0367;-1.0955,2.8681,-1.376;1.7081,2.2403,-.1546;1.7709,1.572,-.8678;.8386,2.6717,-.3174;2.2095,-2.2375,-.7514;2.014,-1.4154,-1.2457;1.4171,-2.7734,-.861;-1.7421,-.5555,-.0021;-1.2675,-.1272,-1.2664;-1.0649,-1.7329,.3452;-3.1102,-.8244,-.0945; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 813.6184430301 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 2.043e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.031 sec Total time needed 0.043 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9458,.8111,1.7745;1.415,-.1196,1.7665;1.3386,1.4001,1.0126;2.1256,-1.7493,.8406;1.4958,.1413,-1.9519;.537,.0679,-1.8296;-1.4818,.5237,.9506;-.0232,.6642,1.5105;1.6238,.249,-2.9007;-2.0967,.5233,1.6927;2.0534,-1.4345,1.7813;1.4247,-2.036,2.1969;-.9004,3.0842,-.4583;-1.2351,2.3203,.0367;-1.0955,2.8681,-1.376;1.7081,2.2403,-.1546;1.7709,1.572,-.8678;.8386,2.6717,-.3174;2.2095,-2.2375,-.7514;2.014,-1.4154,-1.2457;1.4171,-2.7734,-.861;-1.7421,-.5555,-.0021;-1.2675,-.1272,-1.2664;-1.0649,-1.7329,.3452;-3.1102,-.8244,-.0945; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1765 GEPOL Volume 1158.7443 GEPOL Surface-area 854.3370 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02753420 813.61844303 -1671.64597723 -2809.80258326 1138.15660603 -0.07347063 -1710.71145413 852.68391992 2.00626682 51.000044483544 51.000044483544 102.000088967088 -54.237360758468 -4.637067734777 -58.874428493246 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5886 -681.3391 -681.2957 -531.4090 -530.8042 -530.5491 -530.3557 -530.3456 -530.3390 -530.2922 -191.8546 -35.3909 -34.1456 -33.9995 -31.8830 -30.8089 -30.6127 -30.3777 -30.1238 -30.0228 -29.8771 -17.3048 -17.1919 -16.9349 -16.5283 -16.2522 -16.0880 -16.0198 -15.9631 -15.7238 -14.9956 -14.9184 -13.5684 -13.2011 -13.0424 -12.7717 -12.7031 -12.5538 -12.5185 -12.4292 -12.0822 -11.8444 -11.7919 -11.3135 -11.0164 -10.5774 -10.4446 -10.3165 -10.1574 -10.1303 -10.1177 2.8027 3.8610 4.1910 4.9213 5.1428 6.0587 6.5264 7.1045 7.1718 7.5093 7.7777 8.1049 8.5686 9.0085 9.2378 9.6891 10.3870 10.8430 12.3667 13.2042 13.8879 15.0404 20.6229 21.8709 22.6343 23.0764 23.5405 23.6130 24.2765 24.5039 25.2034 25.4700 25.7934 25.9803 26.5386 26.7324 26.8618 27.0361 27.9445 28.2090 28.3525 28.6508 29.3818 30.1055 30.2085 30.7860 30.8757 31.0927 31.3674 31.7643 32.1444 32.3619 32.6141 32.8175 33.0676 33.5345 33.8742 34.0689 34.3337 34.4701 35.3047 35.4111 35.6476 36.2092 36.4804 36.7378 37.2673 37.4501 37.7077 38.1151 39.4403 39.6310 41.2806 42.7666 45.1647 46.1019 46.2440 46.7047 47.1317 47.1570 47.5443 47.8056 47.9535 48.0327 48.1285 48.2096 48.3419 48.3772 48.5811 48.6666 48.7387 48.9165 49.1565 49.1872 49.5803 49.9058 50.1837 50.5257 50.9640 51.3925 51.8560 52.6195 52.7381 53.5331 53.7245 54.1695 55.0870 56.7927 62.4037 65.6012 66.1038 66.4706 67.3642 68.1344 68.7480 69.2396 69.5571 70.7872 72.6858 72.8081 73.7198 73.8513 74.0786 74.6115 75.5731 78.4064 78.7737 83.9231 87.3987 88.7872 89.1556 270.6162 688.5703 689.0981 692.1672 693.7917 695.4107 695.9162 698.5566 890.1777 890.9557 898.6732 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H 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