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:.2171,1.9271,1.4922;.9265,1.3563,1.9954;.5507,2.0758,.5271;2.1466,-.2007,2.067;2.2804,-.0628,-1.4066;1.6094,-.5307,-1.9632;-1.8943,.5496,1.1895;-.6422,1.376,1.406;3.0756,.0009,-1.9481;-2.6561,1.1353,1.1136;1.9544,.5607,2.6775;1.5534,.165,3.4594;2.3611,-1.4279,.964;1.4845,-1.8271,.9604;2.4044,-.9647,.1003;.9664,2.2306,-.9067;1.5048,1.428,-1.1154;.1522,2.104,-1.4092;.318,-1.2293,-2.8096;-.4257,-.7825,-2.379;.2646,-2.1365,-2.4847;-1.8661,-.4777,.159;-.7618,-1.2989,.4169;-3.0365,-1.2432,.1581;-1.7203,.0881,-1.1368; 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 805.9189651984 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 2.101e-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 0.023 sec Total time needed 0.036 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:.2171,1.9271,1.4922;.9265,1.3563,1.9954;.5507,2.0758,.5271;2.1466,-.2007,2.067;2.2804,-.0628,-1.4066;1.6094,-.5307,-1.9632;-1.8943,.5496,1.1895;-.6422,1.376,1.406;3.0756,.0009,-1.9481;-2.6561,1.1353,1.1136;1.9544,.5607,2.6775;1.5534,.165,3.4594;2.3611,-1.4279,.964;1.4845,-1.8271,.9604;2.4044,-.9647,.1003;.9664,2.2306,-.9067;1.5048,1.428,-1.1154;.1522,2.104,-1.4092;.318,-1.2293,-2.8096;-.4257,-.7825,-2.379;.2646,-2.1365,-2.4847;-1.8661,-.4777,.159;-.7618,-1.2989,.4169;-3.0365,-1.2432,.1581;-1.7203,.0881,-1.1368; 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 1746 GEPOL Volume 1152.3145 GEPOL Surface-area 845.1100 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02651292 805.91896520 -1663.94547811 -2795.10772573 1131.16224761 -0.07132897 -1710.72338421 852.69687129 2.00625034 51.000100071188 51.000100071188 102.000200142376 -54.240684592403 -4.637018291889 -58.877702884292 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 -681.4822 -681.3935 -681.2664 -531.3608 -530.5730 -530.5700 -530.5513 -530.5101 -530.2351 -530.2047 -191.7929 -35.3475 -34.0760 -33.9937 -31.8503 -30.7902 -30.5897 -30.4319 -30.1559 -29.9343 -29.8888 -17.2647 -17.1245 -17.0088 -16.3826 -16.2524 -16.2047 -16.1412 -15.9776 -15.7514 -14.9823 -14.8445 -13.5819 -13.4054 -12.9925 -12.8134 -12.5992 -12.5505 -12.4441 -12.3349 -11.8849 -11.8304 -11.7431 -11.2927 -11.0233 -10.5404 -10.4509 -10.3523 -10.3014 -10.0916 -10.0542 2.8103 4.0533 4.2525 4.5972 4.9672 5.4139 6.5145 6.9881 7.3646 7.6985 7.9880 8.5291 8.6550 9.1821 9.5252 9.8117 10.2849 10.5147 12.7121 12.9568 13.6702 15.1330 20.6328 21.8285 22.7071 23.0575 23.2609 23.7033 23.9302 24.4143 24.7680 24.9377 25.7067 26.0130 26.2391 26.5597 27.0953 27.5165 27.6119 28.0569 28.2163 28.6125 29.0356 29.8819 30.4803 30.8084 31.1896 31.3053 31.5124 31.8185 32.0809 32.1781 32.5633 32.6797 32.9039 33.1264 33.3796 33.7486 34.2651 34.3540 34.8998 35.2993 35.7310 36.0788 36.6399 36.9035 37.2181 37.7783 38.1535 38.3390 39.1706 41.0699 41.3508 42.4175 45.0521 46.4269 46.6378 46.7888 47.0716 47.5309 47.7628 47.8355 47.9395 47.9887 48.1414 48.2077 48.2950 48.4639 48.4784 48.5847 48.6378 48.6990 49.1445 49.2497 49.3330 49.5055 49.5356 49.9618 51.1575 51.3403 51.6984 52.1401 52.9270 53.2310 53.2881 53.9741 54.4458 56.7542 62.6135 65.8244 66.6484 67.2549 67.5128 67.6911 68.3829 69.2521 69.3468 70.8106 72.7833 73.0872 73.9338 74.5412 74.8333 75.1639 75.8099 78.9352 79.1831 83.4824 87.3193 88.9091 89.2271 270.7114 687.9066 689.7802 692.2982 694.3471 695.6787 695.8700 698.5665 890.0882 891.0145 898.6524 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 -0.913319 0.505446 0.505253 0.476123 -0.892467 0.478706 -0.768860 0.521784 0.476911 0.482558 -0.906299 0.474120 -0.911097 0.456664 0.469157 -0.902359 0.479170 0.470994 -0.886167 0.473113 0.471280 0.685822 -0.412632 -0.407981 -0.425920 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 8.9133 0.4946 0.4947 0.5239 8.8925 0.5213 8.7689 0.4782 0.5231 0.5174 8.9063 0.5259 8.9111 0.5433 0.5308 8.9024 0.5208 0.5290 8.8862 0.5269 0.5287 4.3142 9.4126 9.4080 9.4259 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 -0.9133 0.5054 0.5053 0.4761 -0.8925 0.4787 -0.7689 0.5218 0.4769 0.4826 -0.9063 0.4741 -0.9111 0.4567 0.4692 -0.9024 0.4792 0.4710 -0.8862 0.4731 0.4713 0.6858 -0.4126 -0.4080 -0.4259 1.6707 0.7708 0.7710 0.8005 1.7108 0.7938 1.8733 0.7527 0.7577 0.7472 1.6617 0.7602 1.6430 0.7872 0.8021 1.6696 0.7945 0.7676 1.6718 0.7875 0.7630 3.6845 0.9809 0.9881 0.9779 1.6707 0.7708 0.7710 0.8005 1.7108 0.7938 1.8733 0.7527 0.7577 0.7472 1.6617 0.7602 1.6430 0.7872 0.8021 1.6696 0.7945 0.7676 1.6718 0.7875 0.7630 3.6845 0.9809 0.9881 0.9779 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5216 0.5380 0.5387 0.2472 0.2331 0.6190 0.1804 0.6236 0.7558 0.1350 0.1544 0.1663 0.2078 0.7378 0.8895 0.7600 0.7592 0.6673 0.6386 0.7562 0.7090 0.7635 0.9143 0.9573 0.8539 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009911649 -857.951146651999 18.51290 -16.85727 1.65563 6.06369 -5.50536 0.55833 0.19794 -0.68329 -0.48534 1.81339 4.60928 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:.2164,1.9267,1.4908;.9261,1.3553,1.9935;.5495,2.0754,.5255;2.1446,-.2031,2.0664;2.2793,-.0616,-1.4064;1.6089,-.5302,-1.9632;-1.8971,.548,1.1927;-.6432,1.3757,1.4057;3.0742,.0021,-1.9468;-2.6563,1.1356,1.1113;1.9527,.5591,2.6762;1.5506,.1641,3.458;2.3598,-1.4296,.9615;1.4829,-1.8276,.9561;2.407,-.9623,.1;.9681,2.2324,-.9074;1.5069,1.4305,-1.1159;.1547,2.1085,-1.4111;.3163,-1.2302,-2.8073;-.4278,-.7875,-2.3763;.266,-2.1366,-2.4846;-1.8643,-.4778,.1611;-.76,-1.298,.4227;-3.0358,-1.242,.1581;-1.7125,.0883,-1.1338; 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 806.1386314123 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 2.105e-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 0.010 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:.2164,1.9267,1.4908;.9261,1.3553,1.9935;.5495,2.0754,.5255;2.1446,-.2031,2.0664;2.2793,-.0616,-1.4064;1.6089,-.5302,-1.9632;-1.8971,.548,1.1927;-.6432,1.3757,1.4057;3.0742,.0021,-1.9468;-2.6563,1.1356,1.1113;1.9527,.5591,2.6762;1.5506,.1641,3.458;2.3598,-1.4296,.9615;1.4829,-1.8276,.9561;2.407,-.9623,.1;.9681,2.2324,-.9074;1.5069,1.4305,-1.1159;.1547,2.1085,-1.4111;.3163,-1.2302,-2.8073;-.4278,-.7875,-2.3763;.266,-2.1366,-2.4846;-1.8643,-.4778,.1611;-.76,-1.298,.4227;-3.0358,-1.242,.1581;-1.7125,.0883,-1.1338; 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 1747 GEPOL Volume 1151.9035 GEPOL Surface-area 844.7081 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02655086 806.13863141 -1664.16518228 -2795.54465139 1131.37946912 -0.07126183 -1710.73302702 852.70647615 2.00623905 51.000104612593 51.000104612593 102.000209225186 -54.242014289475 -4.637126002387 -58.879140291862 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 -681.4887 -681.3941 -681.2674 -531.3643 -530.5699 -530.5684 -530.5437 -530.5119 -530.2300 -530.2028 -191.7951 -35.3486 -34.0779 -33.9983 -31.8498 -30.7984 -30.5897 -30.4431 -30.1611 -29.9351 -29.8910 -17.2626 -17.1251 -17.0103 -16.3896 -16.2534 -16.2159 -16.1560 -15.9848 -15.7527 -14.9852 -14.8470 -13.5788 -13.4077 -12.9944 -12.8153 -12.5969 -12.5503 -12.4447 -12.3388 -11.8870 -11.8302 -11.7455 -11.2970 -11.0240 -10.5417 -10.4508 -10.3560 -10.3021 -10.0901 -10.0533 2.8168 4.0590 4.2569 4.6027 4.9745 5.4199 6.5241 6.9878 7.3637 7.7028 7.9927 8.5346 8.6553 9.1894 9.5253 9.8145 10.2826 10.5089 12.7038 12.9620 13.6619 15.1293 20.6426 21.8310 22.7110 23.0566 23.2633 23.7074 23.9304 24.4206 24.7651 24.9396 25.7040 26.0180 26.2407 26.5595 27.1006 27.5174 27.6060 28.0522 28.2093 28.6172 29.0396 29.8851 30.4739 30.8150 31.1962 31.3188 31.5216 31.8330 32.0814 32.1821 32.5717 32.6802 32.8983 33.1257 33.3845 33.7555 34.2697 34.3499 34.8943 35.2965 35.7415 36.0762 36.6449 36.8911 37.2209 37.7682 38.1581 38.3392 39.1790 41.0877 41.3404 42.4190 45.0714 46.4204 46.6171 46.7864 47.0536 47.5340 47.7602 47.8364 47.9396 47.9931 48.1390 48.2061 48.2906 48.4583 48.4726 48.5869 48.6353 48.7000 49.1482 49.2286 49.3286 49.5094 49.5366 49.9663 51.1565 51.3376 51.6998 52.1407 52.9216 53.2401 53.3001 53.9734 54.4554 56.7516 62.6060 65.8522 66.7231 67.2535 67.5360 67.6898 68.3819 69.2518 69.3708 70.8212 72.8250 73.1158 73.9365 74.5438 74.8445 75.1861 75.7905 78.9185 79.1505 83.4778 87.3403 88.8835 89.2258 270.7070 687.9300 689.7778 692.3044 694.3514 695.6744 695.8662 698.5654 890.0951 891.0014 898.6584 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 -0.913305 0.505459 0.505304 0.476098 -0.892456 0.478796 -0.768599 0.521717 0.476875 0.482430 -0.906208 0.474164 -0.911328 0.456656 0.469220 -0.902422 0.479281 0.471010 -0.886488 0.473270 0.471209 0.685791 -0.412659 -0.408115 -0.425699 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 8.9133 0.4945 0.4947 0.5239 8.8925 0.5212 8.7686 0.4783 0.5231 0.5176 8.9062 0.5258 8.9113 0.5433 0.5308 8.9024 0.5207 0.5290 8.8865 0.5267 0.5288 4.3142 9.4127 9.4081 9.4257 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 -0.9133 0.5055 0.5053 0.4761 -0.8925 0.4788 -0.7686 0.5217 0.4769 0.4824 -0.9062 0.4742 -0.9113 0.4567 0.4692 -0.9024 0.4793 0.4710 -0.8865 0.4733 0.4712 0.6858 -0.4127 -0.4081 -0.4257 1.6707 0.7708 0.7710 0.8005 1.7109 0.7937 1.8737 0.7528 0.7577 0.7473 1.6619 0.7602 1.6427 0.7874 0.8020 1.6695 0.7944 0.7676 1.6714 0.7875 0.7630 3.6845 0.9809 0.9879 0.9784 1.6707 0.7708 0.7710 0.8005 1.7109 0.7937 1.8737 0.7528 0.7577 0.7473 1.6619 0.7602 1.6427 0.7874 0.8020 1.6695 0.7944 0.7676 1.6714 0.7875 0.7630 3.6845 0.9809 0.9879 0.9784 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5215 0.5379 0.5387 0.2472 0.2331 0.6191 0.1803 0.6238 0.7558 0.1350 0.1543 0.1661 0.2080 0.7379 0.8897 0.7600 0.7590 0.6672 0.6385 0.7562 0.7087 0.7636 0.9140 0.9571 0.8539 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009915383 -857.951126697765 18.49274 -16.83550 1.65724 6.06304 -5.49999 0.56305 0.16921 -0.66781 -0.49860 1.81991 4.62583 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:.2158,1.9271,1.4878;.9245,1.3542,1.9907;.5494,2.0756,.5228;2.1419,-.2045,2.0634;2.2791,-.0582,-1.4061;1.6086,-.5276,-1.9622;-1.9001,.5466,1.1972;-.6443,1.3769,1.4041;3.074,.0047,-1.9457;-2.6562,1.1368,1.1084;1.948,.5562,2.6743;1.5435,.1593,3.4539;2.3578,-1.4307,.957;1.4818,-1.8303,.9538;2.4061,-.965,.0949;.9723,2.2377,-.9084;1.5102,1.4356,-1.1173;.1599,2.1195,-1.4145;.3159,-1.2332,-2.8033;-.4272,-.7913,-2.3713;.2674,-2.1387,-2.4809;-1.8625,-.4792,.1659;-.758,-1.2986,.4304;-3.0347,-1.243,.161;-1.7065,.0856,-1.1286; 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 806.2846542720 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 2.107e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.029 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:.2158,1.9271,1.4878;.9245,1.3542,1.9907;.5494,2.0756,.5228;2.1419,-.2045,2.0634;2.2791,-.0582,-1.4061;1.6086,-.5276,-1.9622;-1.9001,.5466,1.1972;-.6443,1.3769,1.4041;3.074,.0047,-1.9457;-2.6562,1.1368,1.1084;1.948,.5562,2.6743;1.5435,.1593,3.4539;2.3578,-1.4307,.957;1.4818,-1.8303,.9538;2.4061,-.965,.0949;.9723,2.2377,-.9084;1.5102,1.4356,-1.1173;.1599,2.1195,-1.4145;.3159,-1.2332,-2.8033;-.4272,-.7913,-2.3713;.2674,-2.1387,-2.4809;-1.8625,-.4792,.1659;-.758,-1.2986,.4304;-3.0347,-1.243,.161;-1.7065,.0856,-1.1286; 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 1745 GEPOL Volume 1151.7648 GEPOL Surface-area 844.8725 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02659376 806.28465427 -1664.31124803 -2795.83691018 1131.52566215 -0.07132438 -1710.73700618 852.71041242 2.00623445 51.000106301894 51.000106301894 102.000212603787 -54.242645446667 -4.637185169078 -58.879830615745 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 -681.4917 -681.3952 -681.2652 -531.3671 -530.5701 -530.5662 -530.5350 -530.5153 -530.2252 -530.2005 -191.7948 -35.3490 -34.0786 -33.9992 -31.8506 -30.8019 -30.5903 -30.4465 -30.1639 -29.9344 -29.8913 -17.2593 -17.1234 -17.0142 -16.3970 -16.2563 -16.2253 -16.1627 -15.9939 -15.7523 -14.9856 -14.8482 -13.5741 -13.4048 -12.9964 -12.8155 -12.5939 -12.5482 -12.4462 -12.3388 -11.8870 -11.8287 -11.7461 -11.2981 -11.0242 -10.5439 -10.4507 -10.3553 -10.3030 -10.0887 -10.0522 2.8213 4.0630 4.2592 4.6039 4.9798 5.4264 6.5327 6.9836 7.3610 7.7080 7.9947 8.5390 8.6546 9.1945 9.5249 9.8190 10.2823 10.5058 12.6981 12.9660 13.6518 15.1274 20.6508 21.8330 22.7196 23.0610 23.2686 23.7133 23.9335 24.4318 24.7644 24.9413 25.7017 26.0211 26.2392 26.5517 27.0969 27.5166 27.5936 28.0400 28.2022 28.6171 29.0406 29.8917 30.4750 30.8165 31.2088 31.3409 31.5321 31.8391 32.0819 32.1881 32.5792 32.6838 32.8894 33.1244 33.3863 33.7584 34.2753 34.3453 34.8892 35.2957 35.7483 36.0834 36.6399 36.8613 37.2228 37.7675 38.1369 38.3359 39.1831 41.1067 41.3143 42.4230 45.0820 46.4277 46.5994 46.7878 47.0383 47.5404 47.7590 47.8383 47.9404 47.9993 48.1356 48.2036 48.2889 48.4552 48.4653 48.5926 48.6341 48.7046 49.1529 49.2181 49.3286 49.5142 49.5441 49.9715 51.1589 51.3380 51.7001 52.1458 52.9119 53.2483 53.3128 53.9703 54.4629 56.7458 62.6053 65.8729 66.7682 67.2352 67.5615 67.6938 68.3954 69.2508 69.3829 70.8337 72.8482 73.1450 73.9352 74.5564 74.8427 75.1828 75.7943 78.8944 79.1393 83.4789 87.3443 88.8627 89.2380 270.7037 687.9444 689.7776 692.3104 694.3566 695.6709 695.8662 698.5680 890.1069 890.9914 898.6585 -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 -0.913313 0.505520 0.505345 0.476097 -0.892377 0.478798 -0.768369 0.521586 0.476929 0.482343 -0.906111 0.474266 -0.911657 0.456699 0.469261 -0.902428 0.479419 0.471102 -0.886607 0.473307 0.471108 0.685620 -0.412784 -0.408368 -0.425384 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 8.9133 0.4945 0.4947 0.5239 8.8924 0.5212 8.7684 0.4784 0.5231 0.5177 8.9061 0.5257 8.9117 0.5433 0.5307 8.9024 0.5206 0.5289 8.8866 0.5267 0.5289 4.3144 9.4128 9.4084 9.4254 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 -0.9133 0.5055 0.5053 0.4761 -0.8924 0.4788 -0.7684 0.5216 0.4769 0.4823 -0.9061 0.4743 -0.9117 0.4567 0.4693 -0.9024 0.4794 0.4711 -0.8866 0.4733 0.4711 0.6856 -0.4128 -0.4084 -0.4254 1.6706 0.7706 0.7710 0.8005 1.7111 0.7937 1.8741 0.7531 0.7576 0.7474 1.6620 0.7601 1.6422 0.7874 0.8021 1.6695 0.7943 0.7674 1.6712 0.7875 0.7631 3.6848 0.9809 0.9875 0.9790 1.6706 0.7706 0.7710 0.8005 1.7111 0.7937 1.8741 0.7531 0.7576 0.7474 1.6620 0.7601 1.6422 0.7874 0.8021 1.6695 0.7943 0.7674 1.6712 0.7875 0.7631 3.6848 0.9809 0.9875 0.9790 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5212 0.5377 0.5389 0.2474 0.2333 0.6192 0.1803 0.6238 0.7558 0.1353 0.1543 0.1660 0.2080 0.7380 0.8900 0.7599 0.7587 0.6669 0.6384 0.7563 0.7085 0.7637 0.9137 0.9568 0.8544 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009916467 -857.951137763458 18.47451 -16.81370 1.66082 6.07726 -5.50721 0.57005 0.11780 -0.63620 -0.51840 1.83085 4.65365 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:.2158,1.9271,1.4878;.9245,1.3542,1.9907;.5494,2.0756,.5228;2.1419,-.2045,2.0634;2.2791,-.0582,-1.4061;1.6086,-.5276,-1.9622;-1.9001,.5466,1.1972;-.6443,1.3769,1.4041;3.074,.0047,-1.9457;-2.6562,1.1368,1.1084;1.948,.5562,2.6743;1.5435,.1593,3.4539;2.3578,-1.4307,.957;1.4818,-1.8303,.9538;2.4061,-.965,.0949;.9723,2.2377,-.9084;1.5102,1.4356,-1.1173;.1599,2.1195,-1.4145;.3159,-1.2332,-2.8033;-.4272,-.7913,-2.3713;.2674,-2.1387,-2.4809;-1.8625,-.4792,.1659;-.758,-1.2986,.4304;-3.0347,-1.243,.161;-1.7065,.0856,-1.1286; 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 806.2846542720 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 2.107e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.023 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:.2158,1.9271,1.4878;.9245,1.3542,1.9907;.5494,2.0756,.5228;2.1419,-.2045,2.0634;2.2791,-.0582,-1.4061;1.6086,-.5276,-1.9622;-1.9001,.5466,1.1972;-.6443,1.3769,1.4041;3.074,.0047,-1.9457;-2.6562,1.1368,1.1084;1.948,.5562,2.6743;1.5435,.1593,3.4539;2.3578,-1.4307,.957;1.4818,-1.8303,.9538;2.4061,-.965,.0949;.9723,2.2377,-.9084;1.5102,1.4356,-1.1173;.1599,2.1195,-1.4145;.3159,-1.2332,-2.8033;-.4272,-.7913,-2.3713;.2674,-2.1387,-2.4809;-1.8625,-.4792,.1659;-.758,-1.2986,.4304;-3.0347,-1.243,.161;-1.7065,.0856,-1.1286; 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 1745 GEPOL Volume 1151.7648 GEPOL Surface-area 844.8725 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02657564 806.28465427 -1664.31122991 -2795.83573439 1131.52450447 -0.07132538 -1710.73570148 852.70912583 2.00623595 51.000106301133 51.000106301133 102.000212602266 -54.242611345608 -4.637184117343 -58.879795462951 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 -681.4907 -681.3945 -681.2657 -531.3660 -530.5689 -530.5655 -530.5309 -530.5138 -530.2237 -530.2011 -191.7939 -35.3487 -34.0783 -33.9990 -31.8502 -30.8009 -30.5899 -30.4450 -30.1632 -29.9337 -29.8910 -17.2589 -17.1231 -17.0139 -16.3966 -16.2561 -16.2247 -16.1616 -15.9933 -15.7519 -14.9853 -14.8478 -13.5738 -13.4042 -12.9960 -12.8152 -12.5934 -12.5479 -12.4459 -12.3378 -11.8866 -11.8283 -11.7458 -11.2978 -11.0241 -10.5434 -10.4502 -10.3535 -10.3026 -10.0880 -10.0519 2.8217 4.0634 4.2596 4.6044 4.9801 5.4267 6.5333 6.9841 7.3612 7.7084 7.9950 8.5392 8.6550 9.1949 9.5252 9.8194 10.2826 10.5062 12.6986 12.9663 13.6523 15.1278 20.6510 21.8331 22.7199 23.0615 23.2690 23.7138 23.9338 24.4322 24.7649 24.9417 25.7020 26.0213 26.2398 26.5521 27.0975 27.5168 27.5940 28.0405 28.2026 28.6176 29.0409 29.8919 30.4753 30.8169 31.2094 31.3413 31.5328 31.8396 32.0823 32.1884 32.5796 32.6841 32.8897 33.1247 33.3868 33.7587 34.2754 34.3457 34.8895 35.2959 35.7485 36.0837 36.6401 36.8615 37.2230 37.7677 38.1372 38.3363 39.1834 41.1070 41.3144 42.4234 45.0824 46.4280 46.5997 46.7882 47.0386 47.5411 47.7597 47.8388 47.9407 47.9999 48.1361 48.2039 48.2894 48.4562 48.4656 48.5931 48.6348 48.7052 49.1533 49.2183 49.3292 49.5146 49.5449 49.9719 51.1593 51.3382 51.7005 52.1460 52.9122 53.2486 53.3137 53.9708 54.4631 56.7459 62.6057 65.8733 66.7696 67.2355 67.5621 67.6942 68.3957 69.2511 69.3833 70.8342 72.8490 73.1459 73.9355 74.5569 74.8430 75.1831 75.7947 78.8946 79.1397 83.4792 87.3448 88.8631 89.2384 270.7046 687.9464 689.7787 692.3128 694.3567 695.6720 695.8673 698.5688 890.1076 890.9913 898.6589 -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 -0.913298 0.505517 0.505326 0.476085 -0.892375 0.478778 -0.768381 0.521572 0.476942 0.482343 -0.906088 0.474259 -0.911659 0.456699 0.469257 -0.902421 0.479420 0.471113 -0.886566 0.473290 0.471099 0.685648 -0.412791 -0.408385 -0.425382 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 8.9133 0.4945 0.4947 0.5239 8.8924 0.5212 8.7684 0.4784 0.5231 0.5177 8.9061 0.5257 8.9117 0.5433 0.5307 8.9024 0.5206 0.5289 8.8866 0.5267 0.5289 4.3144 9.4128 9.4084 9.4254 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 -0.9133 0.5055 0.5053 0.4761 -0.8924 0.4788 -0.7684 0.5216 0.4769 0.4823 -0.9061 0.4743 -0.9117 0.4567 0.4693 -0.9024 0.4794 0.4711 -0.8866 0.4733 0.4711 0.6856 -0.4128 -0.4084 -0.4254 1.6706 0.7706 0.7710 0.8006 1.7111 0.7937 1.8740 0.7532 0.7576 0.7474 1.6621 0.7601 1.6422 0.7874 0.8021 1.6695 0.7943 0.7674 1.6713 0.7876 0.7631 3.6847 0.9809 0.9875 0.9790 1.6706 0.7706 0.7710 0.8006 1.7111 0.7937 1.8740 0.7532 0.7576 0.7474 1.6621 0.7601 1.6422 0.7874 0.8021 1.6695 0.7943 0.7674 1.6713 0.7876 0.7631 3.6847 0.9809 0.9875 0.9790 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5212 0.5377 0.5389 0.2474 0.2334 0.6192 0.1803 0.6238 0.7558 0.1353 0.1543 0.1660 0.2080 0.7380 0.8900 0.7599 0.7587 0.6669 0.6384 0.7563 0.7085 0.7637 0.9137 0.9567 0.8544 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 14 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009916467 -857.951119645751 18.47451 -16.81367 1.66084 6.07726 -5.50719 0.57007 0.11780 -0.63625 -0.51845 1.83089 4.65375