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:.6422,1.8133,.7164;1.4983,1.5785,1.2636;.8947,1.7394,-.2953;3.3891,1.8734,1.7657;3.3324,-.9817,.5969;2.445,-1.3896,.5267;-1.0916,-.0932,1.1102;-.053,1.1067,.8996;3.4958,-.6301,-.2849;-1.2384,-.2487,2.0505;2.7233,1.2084,1.9751;3.0158,.3865,1.4974;.7758,-1.9019,.2459;.4532,-2.7927,.4174;.1088,-1.2939,.6314;1.289,1.6018,-1.6882;1.0951,.6611,-1.9479;.6866,2.1393,-2.2152;.7104,-.92,-2.3092;.7316,-1.3559,-1.431;-.227,-.8624,-2.5223;-2.3272,-.211,.3156;-2.069,.335,-.9446;-2.6946,-1.5556,.1675;-3.3793,.4792,.9312; 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 797.0618762915 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 2.088e-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 0.010 sec Total time needed 0.022 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:.6422,1.8133,.7164;1.4983,1.5785,1.2636;.8947,1.7394,-.2953;3.3891,1.8734,1.7657;3.3324,-.9817,.5969;2.445,-1.3896,.5267;-1.0916,-.0932,1.1102;-.053,1.1067,.8996;3.4958,-.6301,-.2849;-1.2384,-.2487,2.0505;2.7233,1.2084,1.9751;3.0158,.3865,1.4974;.7758,-1.9019,.2459;.4532,-2.7927,.4174;.1088,-1.2939,.6314;1.289,1.6018,-1.6882;1.0951,.6611,-1.9479;.6866,2.1393,-2.2152;.7104,-.92,-2.3092;.7316,-1.3559,-1.431;-.227,-.8624,-2.5223;-2.3272,-.211,.3156;-2.069,.335,-.9446;-2.6946,-1.5556,.1675;-3.3793,.4792,.9312; 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 1774 GEPOL Volume 1159.9201 GEPOL Surface-area 870.0006 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02464404 797.06187629 -1655.08652033 -2777.09526742 1122.00874709 -0.08335411 -1710.73889980 852.71425576 2.00622763 51.000026161469 51.000026161469 102.000052322939 -54.244853779179 -4.638904257782 -58.883758036961 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 -681.2931 -681.2278 -681.1755 -531.4221 -530.5782 -530.5614 -530.5522 -530.4022 -530.2805 -530.2662 -191.7200 -35.2533 -33.9780 -33.8842 -31.8980 -30.6968 -30.6588 -30.4520 -30.0682 -29.9537 -29.8872 -17.2430 -17.1225 -17.0035 -16.4430 -16.2856 -16.2795 -16.0666 -15.9491 -15.6623 -14.8853 -14.8077 -13.6435 -13.3291 -12.9556 -12.8261 -12.5545 -12.4195 -12.4003 -12.2609 -11.9279 -11.7055 -11.6179 -11.1641 -10.9620 -10.6234 -10.4403 -10.3684 -10.1456 -10.1339 -10.0962 2.7859 4.2148 4.2567 4.5794 5.1982 5.3828 6.5696 7.0309 7.5716 7.7496 7.9711 8.0806 8.4460 9.2987 9.3406 9.7751 10.3129 10.8357 12.3567 13.4030 13.6254 15.2252 21.1101 21.7105 22.2621 22.9409 23.0195 23.8259 24.3216 24.4193 24.6136 25.3532 25.7357 26.3984 26.5560 26.7565 26.8923 27.2894 27.9430 28.3786 28.6194 28.9255 29.2668 29.7261 30.7375 31.1053 31.3498 31.4757 31.7181 32.2297 32.4314 32.5057 32.6770 32.8150 33.1274 33.4455 33.6553 33.7785 33.9990 34.3846 34.4620 35.2744 35.4454 35.6198 36.0701 36.6083 36.8119 37.3633 37.7979 38.1732 39.2238 39.5597 40.3224 41.4751 45.3885 46.1431 46.5416 46.8322 46.8866 47.1346 47.7575 47.9211 47.9319 48.0469 48.1189 48.2421 48.3835 48.4448 48.5588 48.5864 48.6849 48.7888 49.2125 49.2174 49.3772 49.6790 49.8636 50.2575 50.8507 51.2605 51.5429 52.6050 52.9666 53.4225 53.8989 54.2449 55.3734 56.7486 62.0485 66.1538 66.6382 67.6325 67.9425 68.1398 69.0352 69.2848 69.6049 70.6957 72.9644 73.4573 73.8269 73.9883 74.8755 75.3878 75.8031 78.2218 79.5215 83.7621 87.4209 88.8931 89.1620 270.6722 687.8218 690.9842 691.3026 695.2105 695.5718 695.9569 698.5358 890.6877 890.9532 899.0091 -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 -0.911239 0.505429 0.506557 0.474834 -0.905589 0.472369 -0.781256 0.521008 0.463352 0.486198 -0.903867 0.475996 -0.893443 0.476412 0.493187 -0.905743 0.476557 0.475465 -0.907920 0.468794 0.462915 0.691864 -0.412881 -0.415820 -0.413177 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 8.9112 0.4946 0.4934 0.5252 8.9056 0.5276 8.7813 0.4790 0.5366 0.5138 8.9039 0.5240 8.8934 0.5236 0.5068 8.9057 0.5234 0.5245 8.9079 0.5312 0.5371 4.3081 9.4129 9.4158 9.4132 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 -0.9112 0.5054 0.5066 0.4748 -0.9056 0.4724 -0.7813 0.5210 0.4634 0.4862 -0.9039 0.4760 -0.8934 0.4764 0.4932 -0.9057 0.4766 0.4755 -0.9079 0.4688 0.4629 0.6919 -0.4129 -0.4158 -0.4132 1.6729 0.7711 0.7680 0.7597 1.6496 0.7975 1.8850 0.7531 0.7703 0.7450 1.6665 0.8001 1.7079 0.7592 0.7744 1.6627 0.8009 0.7592 1.6474 0.8027 0.7755 3.6830 0.9804 0.9783 0.9834 1.6729 0.7711 0.7680 0.7597 1.6496 0.7975 1.8850 0.7531 0.7703 0.7450 1.6665 0.8001 1.7079 0.7592 0.7744 1.6627 0.8009 0.7592 1.6474 0.8027 0.7755 3.6830 0.9804 0.9783 0.9834 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5195 0.5168 0.5700 0.2502 0.2485 0.7593 0.6704 0.7695 0.1776 0.1262 0.1768 0.7362 0.1289 0.7985 0.6209 0.7562 0.6359 0.1370 0.6180 0.7585 0.1809 0.6643 0.7636 0.9319 0.9450 0.9503 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 12 6 7 6 9 6 14 6 21 10 11 12 13 12 14 12 19 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010194769 -857.949931325527 26.18364 -22.64328 3.54036 1.90358 -1.44905 0.45453 -0.89129 0.93273 0.04145 3.56966 9.07336 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:.6417,1.8145,.7158;1.4963,1.5787,1.2648;.8971,1.7415,-.2951;3.3901,1.873,1.7691;3.3307,-.9813,.5993;2.4447,-1.3915,.5238;-1.0906,-.0919,1.1087;-.0543,1.108,.8959;3.4985,-.6299,-.2818;-1.2351,-.2458,2.0497;2.7219,1.2095,1.9757;3.0142,.3871,1.499;.7762,-1.9023,.2442;.4509,-2.7924,.4143;.1111,-1.2929,.6307;1.2904,1.5993,-1.6876;1.0898,.6606,-1.9488;.6974,2.1425,-2.2193;.7084,-.9207,-2.3105;.7296,-1.3569,-1.4325;-.229,-.8602,-2.5221;-2.3275,-.2128,.3172;-2.0736,.3321,-.9452;-2.6922,-1.559,.1724;-3.3796,.4767,.9345; 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 796.9723804147 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 2.087e-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 0.011 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:.6417,1.8145,.7158;1.4963,1.5787,1.2648;.8971,1.7415,-.2951;3.3901,1.873,1.7691;3.3307,-.9813,.5993;2.4447,-1.3915,.5238;-1.0906,-.0919,1.1087;-.0543,1.108,.8959;3.4985,-.6299,-.2818;-1.2351,-.2458,2.0497;2.7219,1.2095,1.9757;3.0142,.3871,1.499;.7762,-1.9023,.2442;.4509,-2.7924,.4143;.1111,-1.2929,.6307;1.2904,1.5993,-1.6876;1.0898,.6606,-1.9488;.6974,2.1425,-2.2193;.7084,-.9207,-2.3105;.7296,-1.3569,-1.4325;-.229,-.8602,-2.5221;-2.3275,-.2128,.3172;-2.0736,.3321,-.9452;-2.6922,-1.559,.1724;-3.3796,.4767,.9345; 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 1772 GEPOL Volume 1159.8852 GEPOL Surface-area 869.9253 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02463085 796.97238041 -1654.99701126 -2776.92331493 1121.92630367 -0.08330740 -1710.73738660 852.71275575 2.00622938 51.000028391818 51.000028391818 102.000056783636 -54.244735893315 -4.638889000783 -58.883624894099 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 -681.2924 -681.2286 -681.1759 -531.4214 -530.5815 -530.5601 -530.5497 -530.4044 -530.2789 -530.2665 -191.7250 -35.2478 -33.9744 -33.8828 -31.8991 -30.6990 -30.6578 -30.4524 -30.0679 -29.9545 -29.8891 -17.2464 -17.1239 -17.0039 -16.4445 -16.2847 -16.2799 -16.0666 -15.9513 -15.6606 -14.8829 -14.8047 -13.6470 -13.3290 -12.9528 -12.8261 -12.5528 -12.4192 -12.3988 -12.2578 -11.9277 -11.7056 -11.6179 -11.1649 -10.9625 -10.6219 -10.4397 -10.3693 -10.1464 -10.1345 -10.0974 2.7882 4.2145 4.2593 4.5799 5.1955 5.3831 6.5691 7.0273 7.5724 7.7540 7.9685 8.0826 8.4472 9.2993 9.3460 9.7726 10.3190 10.8363 12.3549 13.3973 13.6160 15.2083 21.1018 21.7148 22.2567 22.9384 23.0162 23.8262 24.3209 24.4212 24.6138 25.3488 25.7332 26.3987 26.5541 26.7587 26.8906 27.2964 27.9429 28.3730 28.6219 28.9199 29.2684 29.7301 30.7375 31.1154 31.3485 31.4739 31.7213 32.2355 32.4294 32.5087 32.6738 32.8166 33.1274 33.4457 33.6546 33.7849 33.9933 34.3844 34.4588 35.2737 35.4437 35.6137 36.0762 36.6039 36.8104 37.3676 37.7933 38.1675 39.2239 39.5570 40.3109 41.4722 45.3867 46.1253 46.5191 46.8262 46.8873 47.1317 47.7620 47.9207 47.9336 48.0452 48.1186 48.2427 48.3826 48.4447 48.5630 48.5876 48.6823 48.7871 49.2088 49.2190 49.3529 49.6754 49.8571 50.2492 50.8515 51.2658 51.5451 52.5989 52.9656 53.4226 53.9057 54.2330 55.3697 56.7405 62.0407 66.1335 66.6206 67.6484 67.9559 68.1391 69.0364 69.2927 69.6050 70.6931 72.9702 73.4564 73.8145 73.9786 74.8716 75.4117 75.8269 78.2505 79.5347 83.7532 87.4098 88.8741 89.1363 270.6530 687.8192 690.9875 691.3032 695.2205 695.5663 695.9676 698.5335 890.6699 890.9378 898.9940 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 -0.911293 0.505476 0.506645 0.474803 -0.905645 0.472428 -0.781163 0.521077 0.463312 0.486288 -0.904008 0.476035 -0.893331 0.476476 0.493170 -0.905931 0.476509 0.475465 -0.907878 0.468808 0.462902 0.692830 -0.413404 -0.416112 -0.413460 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 8.9113 0.4945 0.4934 0.5252 8.9056 0.5276 8.7812 0.4789 0.5367 0.5137 8.9040 0.5240 8.8933 0.5235 0.5068 8.9059 0.5235 0.5245 8.9079 0.5312 0.5371 4.3072 9.4134 9.4161 9.4135 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 -0.9113 0.5055 0.5066 0.4748 -0.9056 0.4724 -0.7812 0.5211 0.4633 0.4863 -0.9040 0.4760 -0.8933 0.4765 0.4932 -0.9059 0.4765 0.4755 -0.9079 0.4688 0.4629 0.6928 -0.4134 -0.4161 -0.4135 1.6730 0.7711 0.7679 0.7597 1.6495 0.7975 1.8851 0.7530 0.7703 0.7449 1.6662 0.8000 1.7081 0.7592 0.7744 1.6622 0.8010 0.7592 1.6475 0.8027 0.7755 3.6817 0.9798 0.9779 0.9831 1.6730 0.7711 0.7679 0.7597 1.6495 0.7975 1.8851 0.7530 0.7703 0.7449 1.6662 0.8000 1.7081 0.7592 0.7744 1.6622 0.8010 0.7592 1.6475 0.8027 0.7755 3.6817 0.9798 0.9779 0.9831 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.5197 0.5171 0.5697 0.2499 0.2482 0.7594 0.6703 0.7695 0.1777 0.1263 0.1770 0.7361 0.1288 0.7987 0.6208 0.7562 0.6361 0.1371 0.6178 0.7585 0.1811 0.6643 0.7636 0.9312 0.9446 0.9500 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 5 12 6 7 6 9 6 14 6 21 10 11 12 13 12 14 12 19 15 16 15 17 16 18 18 19 18 20 21 22 21 23 21 24 -0.010192062 -857.949938466167 26.19613 -22.64543 3.55071 1.93155 -1.46476 0.46679 -0.91361 0.94699 0.03338 3.58141 9.10323 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:.6417,1.8145,.7158;1.4963,1.5787,1.2648;.8971,1.7415,-.2951;3.3901,1.873,1.7691;3.3307,-.9813,.5993;2.4447,-1.3915,.5238;-1.0906,-.0919,1.1087;-.0543,1.108,.8959;3.4985,-.6299,-.2818;-1.2351,-.2458,2.0497;2.7219,1.2095,1.9757;3.0142,.3871,1.499;.7762,-1.9023,.2442;.4509,-2.7924,.4143;.1111,-1.2929,.6307;1.2904,1.5993,-1.6876;1.0898,.6606,-1.9488;.6974,2.1425,-2.2193;.7084,-.9207,-2.3105;.7296,-1.3569,-1.4325;-.229,-.8602,-2.5221;-2.3275,-.2128,.3172;-2.0736,.3321,-.9452;-2.6922,-1.559,.1724;-3.3796,.4767,.9345; 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 796.9723804147 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 2.087e-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 0.008 sec Total time needed 0.019 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:.6417,1.8145,.7158;1.4963,1.5787,1.2648;.8971,1.7415,-.2951;3.3901,1.873,1.7691;3.3307,-.9813,.5993;2.4447,-1.3915,.5238;-1.0906,-.0919,1.1087;-.0543,1.108,.8959;3.4985,-.6299,-.2818;-1.2351,-.2458,2.0497;2.7219,1.2095,1.9757;3.0142,.3871,1.499;.7762,-1.9023,.2442;.4509,-2.7924,.4143;.1111,-1.2929,.6307;1.2904,1.5993,-1.6876;1.0898,.6606,-1.9488;.6974,2.1425,-2.2193;.7084,-.9207,-2.3105;.7296,-1.3569,-1.4325;-.229,-.8602,-2.5221;-2.3275,-.2128,.3172;-2.0736,.3321,-.9452;-2.6922,-1.559,.1724;-3.3796,.4767,.9345; 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 1772 GEPOL Volume 1159.8852 GEPOL Surface-area 869.9253 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02463083 796.97238041 -1654.99701124 -2776.92347379 1121.92646255 -0.08330818 -1710.73744713 852.71281630 2.00622931 51.000028390682 51.000028390682 102.000056781364 -54.244735982151 -4.638889097931 -58.883625080081 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 -681.2944 -681.2296 -681.1771 -531.4211 -530.5806 -530.5592 -530.5492 -530.4041 -530.2797 -530.2661 -191.7267 -35.2486 -33.9752 -33.8834 -31.8991 -30.6989 -30.6575 -30.4522 -30.0678 -29.9545 -29.8891 -17.2466 -17.1240 -17.0041 -16.4444 -16.2843 -16.2797 -16.0666 -15.9513 -15.6610 -14.8835 -14.8053 -13.6470 -13.3292 -12.9528 -12.8262 -12.5534 -12.4194 -12.3989 -12.2577 -11.9279 -11.7061 -11.6183 -11.1655 -10.9628 -10.6217 -10.4396 -10.3691 -10.1463 -10.1346 -10.0975 2.7882 4.2144 4.2594 4.5799 5.1957 5.3831 6.5692 7.0270 7.5722 7.7539 7.9684 8.0825 8.4472 9.2994 9.3460 9.7726 10.3190 10.8361 12.3542 13.3965 13.6152 15.2074 21.1018 21.7151 22.2567 22.9383 23.0161 23.8263 24.3209 24.4211 24.6137 25.3486 25.7332 26.3985 26.5539 26.7587 26.8905 27.2965 27.9429 28.3730 28.6221 28.9200 29.2681 29.7301 30.7375 31.1153 31.3485 31.4736 31.7211 32.2357 32.4293 32.5087 32.6738 32.8164 33.1272 33.4457 33.6545 33.7850 33.9931 34.3843 34.4587 35.2734 35.4435 35.6136 36.0761 36.6038 36.8101 37.3674 37.7931 38.1673 39.2239 39.5570 40.3108 41.4720 45.3863 46.1249 46.5187 46.8261 46.8872 47.1317 47.7623 47.9207 47.9338 48.0453 48.1189 48.2428 48.3827 48.4448 48.5628 48.5876 48.6822 48.7872 49.2088 49.2191 49.3525 49.6753 49.8570 50.2490 50.8515 51.2659 51.5449 52.5986 52.9655 53.4228 53.9057 54.2329 55.3696 56.7403 62.0400 66.1328 66.6197 67.6483 67.9559 68.1387 69.0364 69.2930 69.6052 70.6925 72.9700 73.4563 73.8144 73.9787 74.8715 75.4118 75.8270 78.2504 79.5346 83.7526 87.4090 88.8732 89.1355 270.6516 687.8194 690.9880 691.3033 695.2206 695.5668 695.9680 698.5339 890.6685 890.9368 898.9927 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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