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:.579,1.3502,1.7797;1.182,.5274,1.8838;.9214,1.8155,.8961;1.5185,-1.4556,1.7738;2.5975,-.201,-.8414;2.0459,-.9251,-1.2212;-1.7371,.4247,1.2207;-.3563,.9923,1.5764;3.4854,-.3343,-1.1881;-2.1604,.1921,2.0548;2.1084,-.6932,1.7943;2.4085,-.5898,.8615;-.862,2.5835,-1.7578;-1.178,1.6848,-1.5935;-1.3997,3.1313,-1.1763;1.4386,2.2932,-.3553;.6453,2.4294,-.9266;1.8797,1.4881,-.6948;1.0201,-2.241,-1.6505;.4618,-1.9034,-2.3588;.4338,-2.2612,-.8835;-1.7879,-.6614,.2569;-1.3659,-.1537,-.9893;-.9124,-1.7154,.6137;-3.0777,-1.183,.1296; 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 811.7919670738 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 2.062e-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:.579,1.3502,1.7797;1.182,.5274,1.8838;.9214,1.8155,.8961;1.5185,-1.4556,1.7738;2.5975,-.201,-.8414;2.0459,-.9251,-1.2212;-1.7371,.4247,1.2207;-.3563,.9923,1.5764;3.4854,-.3343,-1.1881;-2.1604,.1921,2.0548;2.1084,-.6932,1.7943;2.4085,-.5898,.8615;-.862,2.5835,-1.7578;-1.178,1.6848,-1.5935;-1.3997,3.1313,-1.1763;1.4386,2.2932,-.3553;.6453,2.4294,-.9266;1.8797,1.4881,-.6948;1.0201,-2.241,-1.6505;.4618,-1.9034,-2.3588;.4338,-2.2612,-.8835;-1.7879,-.6614,.2569;-1.3659,-.1537,-.9893;-.9124,-1.7154,.6137;-3.0777,-1.183,.1296; 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 1752 GEPOL Volume 1149.0660 GEPOL Surface-area 831.7927 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02640085 811.79196707 -1669.81836792 -2806.40180815 1136.58344023 -0.06813468 -1710.71762961 852.69122876 2.00625686 51.000002034832 51.000002034832 102.000004069665 -54.237340792640 -4.636214051249 -58.873554843889 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 -681.6062 -681.4956 -681.3349 -531.4038 -530.5643 -530.5354 -530.4698 -530.4605 -530.3927 -530.2327 -191.8690 -35.4423 -34.1836 -34.0623 -31.8965 -30.7029 -30.5957 -30.4448 -30.2098 -30.0309 -29.8795 -17.3268 -17.0944 -16.8642 -16.3547 -16.2710 -16.2127 -16.1578 -16.0835 -15.7495 -15.0517 -14.9069 -13.5960 -13.2780 -12.9477 -12.8961 -12.8170 -12.6101 -12.5594 -12.3444 -11.9475 -11.8854 -11.7986 -11.3812 -11.0629 -10.4461 -10.3987 -10.3344 -10.3213 -10.2332 -10.0808 2.8351 3.8908 4.4093 4.5253 4.9815 6.0432 6.5577 6.6415 7.3330 7.4571 7.9563 8.4521 8.7731 8.9664 9.4713 9.6927 10.0341 10.6540 12.6232 13.1060 13.6752 15.0407 21.0276 21.1856 22.7429 23.1326 23.5394 23.6221 23.9605 24.5021 24.8522 25.0868 25.6186 25.6609 26.3681 26.6047 27.2056 27.5982 27.7026 27.9353 28.0383 28.3421 29.5104 29.9214 30.0273 30.7235 30.8989 31.3656 31.6392 31.7706 32.0748 32.1552 32.3254 32.5043 32.8323 33.2247 33.5224 33.7639 34.3028 35.0106 35.2597 35.3200 36.2719 36.4019 36.9522 37.0762 37.2479 37.7016 38.1297 38.4092 39.4384 40.4396 41.9463 42.0060 45.0103 46.3077 46.4909 46.7870 46.9880 47.4660 47.6908 47.8892 47.9902 48.1849 48.2086 48.2935 48.4133 48.4826 48.5254 48.5445 48.8388 48.9042 49.1448 49.2164 49.3948 49.4863 49.5807 49.9660 50.9212 51.2247 51.6456 52.2267 52.6286 53.3278 53.4641 54.1843 55.3237 56.7052 62.7405 65.5281 66.1196 66.8911 67.0150 67.8241 67.9899 69.0670 70.1746 70.8977 72.6666 72.7430 73.0710 73.6256 74.2289 74.7323 74.8398 78.0423 79.1242 83.5761 87.5083 88.9368 89.2447 270.6793 687.3880 690.2852 691.6610 693.8452 694.8906 696.0524 698.5944 890.0252 890.9307 898.5719 -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 -0.907160 0.498417 0.500216 0.470054 -0.894039 0.474588 -0.768080 0.520448 0.473444 0.483880 -0.898024 0.473021 -0.888527 0.469766 0.469329 -0.930744 0.470443 0.471391 -0.883173 0.470258 0.471552 0.693619 -0.415779 -0.420469 -0.404430 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 8.9072 0.5016 0.4998 0.5299 8.8940 0.5254 8.7681 0.4796 0.5266 0.5161 8.8980 0.5270 8.8885 0.5302 0.5307 8.9307 0.5296 0.5286 8.8832 0.5297 0.5284 4.3064 9.4158 9.4205 9.4044 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 -0.9072 0.4984 0.5002 0.4701 -0.8940 0.4746 -0.7681 0.5204 0.4734 0.4839 -0.8980 0.4730 -0.8885 0.4698 0.4693 -0.9307 0.4704 0.4714 -0.8832 0.4703 0.4716 0.6936 -0.4158 -0.4205 -0.4044 1.6802 0.7798 0.7737 0.7695 1.6993 0.7982 1.8761 0.7550 0.7609 0.7457 1.6727 0.8002 1.6661 0.7910 0.7644 1.6403 0.8062 0.7979 1.6738 0.7655 0.7854 3.6712 0.9868 0.9823 0.9941 1.6802 0.7798 0.7737 0.7695 1.6993 0.7982 1.8761 0.7550 0.7609 0.7457 1.6727 0.8002 1.6661 0.7910 0.7644 1.6403 0.8062 0.7979 1.6738 0.7655 0.7854 3.6712 0.9868 0.9823 0.9941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5543 0.5059 0.5443 0.2262 0.2686 0.7566 0.6370 0.7594 0.1466 0.1190 0.1585 0.2049 0.7366 0.8946 0.6515 0.7106 0.7662 0.1616 0.6439 0.6766 0.7625 0.7205 0.8651 0.8723 0.9633 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 17 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010141353 -857.948686805265 17.10833 -15.42513 1.68321 8.07741 -7.87401 0.20340 -0.90486 0.95828 0.05342 1.69629 4.31164 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:.5794,1.3497,1.7784;1.1795,.5246,1.8805;.9175,1.8125,.8919;1.5176,-1.4551,1.775;2.5975,-.2023,-.8418;2.0492,-.9291,-1.2209;-1.7386,.4257,1.2211;-.358,.9945,1.5794;3.4864,-.3337,-1.1868;-2.1597,.1914,2.0559;2.109,-.6938,1.7959;2.4057,-.5876,.8625;-.8601,2.5837,-1.7578;-1.178,1.6856,-1.5942;-1.3984,3.1323,-1.1776;1.4422,2.2921,-.3548;.6473,2.4378,-.9218;1.8733,1.4833,-.6981;1.0193,-2.2413,-1.6517;.4607,-1.9024,-2.3592;.4336,-2.2617,-.8843;-1.787,-.6606,.2572;-1.3695,-.1521,-.9901;-.9061,-1.7103,.6128;-3.0743,-1.1891,.1325; 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 811.8351161302 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 2.069e-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 0.023 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:.5794,1.3497,1.7784;1.1795,.5246,1.8805;.9175,1.8125,.8919;1.5176,-1.4551,1.775;2.5975,-.2023,-.8418;2.0492,-.9291,-1.2209;-1.7386,.4257,1.2211;-.358,.9945,1.5794;3.4864,-.3337,-1.1868;-2.1597,.1914,2.0559;2.109,-.6938,1.7959;2.4057,-.5876,.8625;-.8601,2.5837,-1.7578;-1.178,1.6856,-1.5942;-1.3984,3.1323,-1.1776;1.4422,2.2921,-.3548;.6473,2.4378,-.9218;1.8733,1.4833,-.6981;1.0193,-2.2413,-1.6517;.4607,-1.9024,-2.3592;.4336,-2.2617,-.8843;-1.787,-.6606,.2572;-1.3695,-.1521,-.9901;-.9061,-1.7103,.6128;-3.0743,-1.1891,.1325; 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 1750 GEPOL Volume 1148.9684 GEPOL Surface-area 831.5688 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02642262 811.83511613 -1669.86153875 -2806.47727038 1136.61573163 -0.06823768 -1710.71830199 852.69187937 2.00625612 50.999997262835 50.999997262835 101.999994525671 -54.237353603384 -4.636211563599 -58.873565166983 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 -681.6071 -681.4935 -681.3363 -531.4068 -530.5665 -530.5350 -530.4680 -530.4609 -530.3952 -530.2345 -191.8701 -35.4437 -34.1844 -34.0623 -31.9000 -30.7035 -30.5952 -30.4463 -30.2114 -30.0324 -29.8812 -17.3259 -17.0900 -16.8672 -16.3560 -16.2719 -16.2120 -16.1594 -16.0841 -15.7500 -15.0516 -14.9079 -13.5920 -13.2794 -12.9483 -12.9004 -12.8184 -12.6119 -12.5589 -12.3447 -11.9485 -11.8865 -11.7983 -11.3808 -11.0636 -10.4503 -10.4032 -10.3360 -10.3212 -10.2321 -10.0809 2.8359 3.8904 4.4088 4.5258 4.9818 6.0439 6.5603 6.6440 7.3303 7.4605 7.9565 8.4521 8.7736 8.9615 9.4746 9.6985 10.0381 10.6329 12.6260 13.1022 13.6678 15.0382 21.0286 21.1824 22.7446 23.1338 23.5484 23.6184 23.9632 24.5065 24.8518 25.1054 25.6179 25.6646 26.3655 26.6023 27.2063 27.5904 27.7182 27.9413 28.0395 28.3624 29.5013 29.9208 30.0276 30.7239 30.9044 31.3483 31.6412 31.7682 32.0809 32.1552 32.3293 32.5005 32.8385 33.2302 33.5363 33.7665 34.3049 35.0001 35.2589 35.3169 36.2627 36.3999 36.9399 37.0752 37.2503 37.7099 38.1471 38.4441 39.4383 40.4263 41.9541 42.0140 45.0077 46.3113 46.4943 46.7857 46.9924 47.4567 47.6916 47.8910 47.9869 48.1849 48.2065 48.2928 48.4143 48.4822 48.5266 48.5448 48.8311 48.9025 49.1556 49.2197 49.3952 49.4864 49.5854 49.9592 50.9146 51.2203 51.6455 52.2267 52.6362 53.3221 53.4677 54.1776 55.3243 56.7028 62.7409 65.5191 66.1258 66.8972 67.0132 67.8358 67.9953 69.0689 70.1693 70.8903 72.6701 72.7510 73.0958 73.6423 74.2360 74.7244 74.8061 78.0217 79.1227 83.5757 87.5019 88.9363 89.2505 270.6826 687.3870 690.2917 691.6657 693.8589 694.9035 696.0450 698.6169 890.0284 890.9264 898.5642 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 -0.906991 0.498281 0.500096 0.470041 -0.894051 0.474639 -0.768077 0.520256 0.473478 0.483889 -0.897922 0.472994 -0.888554 0.469668 0.469298 -0.930551 0.470520 0.471428 -0.883285 0.470249 0.471557 0.693506 -0.415633 -0.420417 -0.404418 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 8.9070 0.5017 0.4999 0.5300 8.8941 0.5254 8.7681 0.4797 0.5265 0.5161 8.8979 0.5270 8.8886 0.5303 0.5307 8.9306 0.5295 0.5286 8.8833 0.5298 0.5284 4.3065 9.4156 9.4204 9.4044 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 -0.9070 0.4983 0.5001 0.4700 -0.8941 0.4746 -0.7681 0.5203 0.4735 0.4839 -0.8979 0.4730 -0.8886 0.4697 0.4693 -0.9306 0.4705 0.4714 -0.8833 0.4702 0.4716 0.6935 -0.4156 -0.4204 -0.4044 1.6801 0.7799 0.7738 0.7696 1.6992 0.7982 1.8762 0.7552 0.7608 0.7457 1.6729 0.8002 1.6661 0.7912 0.7644 1.6407 0.8062 0.7979 1.6736 0.7655 0.7855 3.6713 0.9870 0.9824 0.9941 1.6801 0.7799 0.7738 0.7696 1.6992 0.7982 1.8762 0.7552 0.7608 0.7457 1.6729 0.8002 1.6661 0.7912 0.7644 1.6407 0.8062 0.7979 1.6736 0.7655 0.7855 3.6713 0.9870 0.9824 0.9941 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5541 0.5055 0.5447 0.2265 0.2690 0.7566 0.6369 0.7594 0.1465 0.1191 0.1585 0.2048 0.7366 0.8947 0.6516 0.7108 0.7662 0.1614 0.6441 0.6764 0.7625 0.7203 0.8654 0.8719 0.9633 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 17 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010143187 -857.948682512681 17.08239 -15.41835 1.66404 8.07813 -7.86831 0.20982 -0.90837 0.96086 0.05249 1.67804 4.26524 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:.5791,1.3502,1.7788;1.1789,.5251,1.8818;.9203,1.8138,.8939;1.5164,-1.4555,1.7755;2.5972,-.2024,-.8411;2.0472,-.9273,-1.2214;-1.7389,.4259,1.2208;-.358,.9956,1.5774;3.4856,-.3348,-1.1869;-2.1594,.1913,2.0558;2.1077,-.6941,1.7962;2.4059,-.5892,.863;-.8616,2.5854,-1.7583;-1.1783,1.6869,-1.5943;-1.3985,3.1333,-1.1762;1.4399,2.2923,-.3556;.6458,2.43,-.9253;1.8785,1.486,-.6954;1.0194,-2.2415,-1.6523;.4607,-1.9028,-2.3598;.4337,-2.2618,-.8849;-1.7863,-.6606,.2572;-1.3706,-.1517,-.9906;-.9034,-1.709,.6124;-3.0728,-1.191,.1335; 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 811.8511366154 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 2.068e-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 0.021 sec Total time needed 0.033 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:.5791,1.3502,1.7788;1.1789,.5251,1.8818;.9203,1.8138,.8939;1.5164,-1.4555,1.7755;2.5972,-.2024,-.8411;2.0472,-.9273,-1.2214;-1.7389,.4259,1.2208;-.358,.9956,1.5774;3.4856,-.3348,-1.1869;-2.1594,.1913,2.0558;2.1077,-.6941,1.7962;2.4059,-.5892,.863;-.8616,2.5854,-1.7583;-1.1783,1.6869,-1.5943;-1.3985,3.1333,-1.1762;1.4399,2.2923,-.3556;.6458,2.43,-.9253;1.8785,1.486,-.6954;1.0194,-2.2415,-1.6523;.4607,-1.9028,-2.3598;.4337,-2.2618,-.8849;-1.7863,-.6606,.2572;-1.3706,-.1517,-.9906;-.9034,-1.709,.6124;-3.0728,-1.191,.1335; 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 1750 GEPOL Volume 1148.9986 GEPOL Surface-area 831.5615 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02643237 811.85113662 -1669.87756898 -2806.51022548 1136.63265650 -0.06818623 -1710.71858554 852.69215318 2.00625581 50.999997451166 50.999997451166 101.999994902333 -54.237327342545 -4.636203434152 -58.873530776697 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 -681.6061 -681.4963 -681.3361 -531.4078 -530.5677 -530.5328 -530.4686 -530.4602 -530.3991 -530.2334 -191.8703 -35.4441 -34.1846 -34.0632 -31.8992 -30.7028 -30.5967 -30.4457 -30.2118 -30.0320 -29.8813 -17.3261 -17.0914 -16.8669 -16.3554 -16.2736 -16.2122 -16.1589 -16.0842 -15.7502 -15.0522 -14.9083 -13.5931 -13.2792 -12.9495 -12.9006 -12.8168 -12.6119 -12.5598 -12.3463 -11.9480 -11.8864 -11.7991 -11.3813 -11.0636 -10.4490 -10.4011 -10.3342 -10.3217 -10.2355 -10.0807 2.8365 3.8907 4.4092 4.5254 4.9826 6.0428 6.5589 6.6442 7.3293 7.4590 7.9556 8.4530 8.7727 8.9662 9.4731 9.6959 10.0355 10.6369 12.6270 13.1010 13.6679 15.0384 21.0291 21.1838 22.7485 23.1348 23.5445 23.6220 23.9648 24.5051 24.8544 25.0913 25.6170 25.6646 26.3659 26.6049 27.2068 27.5925 27.7102 27.9393 28.0401 28.3484 29.5069 29.9250 30.0241 30.7237 30.8993 31.3622 31.6429 31.7668 32.0800 32.1533 32.3287 32.4966 32.8348 33.2221 33.5313 33.7632 34.3110 35.0045 35.2626 35.3095 36.2709 36.4037 36.9486 37.0860 37.2580 37.7086 38.1428 38.4307 39.4328 40.4281 41.9538 42.0063 45.0063 46.3126 46.4941 46.7855 46.9892 47.4611 47.6907 47.8897 47.9884 48.1827 48.2059 48.2937 48.4140 48.4848 48.5253 48.5463 48.8369 48.9027 49.1556 49.2174 49.3951 49.4844 49.5829 49.9554 50.9214 51.2199 51.6465 52.2304 52.6308 53.3282 53.4732 54.1813 55.3287 56.7029 62.7417 65.5183 66.1333 66.8922 67.0132 67.8297 67.9927 69.0689 70.1771 70.8949 72.6680 72.7474 73.0738 73.6299 74.2311 74.7308 74.8279 78.0202 79.1234 83.5744 87.5030 88.9384 89.2488 270.6826 687.3900 690.2856 691.6641 693.8542 694.8975 696.0500 698.6029 890.0268 890.9284 898.5659 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 -0.906984 0.498301 0.500140 0.470036 -0.894042 0.474592 -0.768070 0.520288 0.473472 0.483878 -0.897951 0.472998 -0.888522 0.469703 0.469299 -0.930593 0.470541 0.471407 -0.883314 0.470230 0.471535 0.693483 -0.415615 -0.420419 -0.404394 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 8.9070 0.5017 0.4999 0.5300 8.8940 0.5254 8.7681 0.4797 0.5265 0.5161 8.8980 0.5270 8.8885 0.5303 0.5307 8.9306 0.5295 0.5286 8.8833 0.5298 0.5285 4.3065 9.4156 9.4204 9.4044 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 -0.9070 0.4983 0.5001 0.4700 -0.8940 0.4746 -0.7681 0.5203 0.4735 0.4839 -0.8980 0.4730 -0.8885 0.4697 0.4693 -0.9306 0.4705 0.4714 -0.8833 0.4702 0.4715 0.6935 -0.4156 -0.4204 -0.4044 1.6802 0.7799 0.7738 0.7697 1.6992 0.7982 1.8762 0.7552 0.7609 0.7457 1.6729 0.8002 1.6661 0.7911 0.7644 1.6406 0.8062 0.7979 1.6736 0.7655 0.7855 3.6714 0.9870 0.9824 0.9941 1.6802 0.7799 0.7738 0.7697 1.6992 0.7982 1.8762 0.7552 0.7609 0.7457 1.6729 0.8002 1.6661 0.7911 0.7644 1.6406 0.8062 0.7979 1.6736 0.7655 0.7855 3.6714 0.9870 0.9824 0.9941 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5542 0.5056 0.5447 0.2264 0.2690 0.7565 0.6370 0.7594 0.1465 0.1191 0.1585 0.2048 0.7366 0.8947 0.6517 0.7108 0.7662 0.1615 0.6439 0.6765 0.7625 0.7202 0.8655 0.8718 0.9633 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 11 4 17 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 16 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010143236 -857.948687680518 17.08200 -15.40824 1.67376 8.07556 -7.86934 0.20622 -0.90705 0.96192 0.05487 1.68731 4.28880 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:.5791,1.3502,1.7788;1.1789,.5251,1.8818;.9203,1.8138,.8939;1.5164,-1.4555,1.7755;2.5972,-.2024,-.8411;2.0472,-.9273,-1.2214;-1.7389,.4259,1.2208;-.358,.9956,1.5774;3.4856,-.3348,-1.1869;-2.1594,.1913,2.0558;2.1077,-.6941,1.7962;2.4059,-.5892,.863;-.8616,2.5854,-1.7583;-1.1783,1.6869,-1.5943;-1.3985,3.1333,-1.1762;1.4399,2.2923,-.3556;.6458,2.43,-.9253;1.8785,1.486,-.6954;1.0194,-2.2415,-1.6523;.4607,-1.9028,-2.3598;.4337,-2.2618,-.8849;-1.7863,-.6606,.2572;-1.3706,-.1517,-.9906;-.9034,-1.709,.6124;-3.0728,-1.191,.1335; 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 811.8511366154 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 2.068e-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 0.014 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:.5791,1.3502,1.7788;1.1789,.5251,1.8818;.9203,1.8138,.8939;1.5164,-1.4555,1.7755;2.5972,-.2024,-.8411;2.0472,-.9273,-1.2214;-1.7389,.4259,1.2208;-.358,.9956,1.5774;3.4856,-.3348,-1.1869;-2.1594,.1913,2.0558;2.1077,-.6941,1.7962;2.4059,-.5892,.863;-.8616,2.5854,-1.7583;-1.1783,1.6869,-1.5943;-1.3985,3.1333,-1.1762;1.4399,2.2923,-.3556;.6458,2.43,-.9253;1.8785,1.486,-.6954;1.0194,-2.2415,-1.6523;.4607,-1.9028,-2.3598;.4337,-2.2618,-.8849;-1.7863,-.6606,.2572;-1.3706,-.1517,-.9906;-.9034,-1.709,.6124;-3.0728,-1.191,.1335; 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 1750 GEPOL Volume 1148.9986 GEPOL Surface-area 831.5615 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02642048 811.85113662 -1669.87755709 -2806.50990896 1136.63235187 -0.06819312 -1710.71818130 852.69176082 2.00625626 50.999997469653 50.999997469653 101.999994939306 -54.237369649593 -4.636204542319 -58.873574191911 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 -681.6074 -681.4935 -681.3360 -531.4068 -530.5646 -530.5354 -530.4697 -530.4603 -530.3929 -530.2342 -191.8696 -35.4438 -34.1846 -34.0625 -31.8992 -30.7029 -30.5963 -30.4456 -30.2113 -30.0319 -29.8809 -17.3261 -17.0916 -16.8667 -16.3549 -16.2727 -16.2126 -16.1587 -16.0839 -15.7501 -15.0518 -14.9083 -13.5926 -13.2790 -12.9490 -12.9003 -12.8163 -12.6119 -12.5596 -12.3459 -11.9476 -11.8861 -11.7992 -11.3810 -11.0636 -10.4484 -10.4003 -10.3347 -10.3215 -10.2349 -10.0809 2.8366 3.8905 4.4092 4.5254 4.9826 6.0428 6.5587 6.6443 7.3295 7.4593 7.9557 8.4531 8.7729 8.9664 9.4735 9.6960 10.0359 10.6368 12.6273 13.1013 13.6681 15.0387 21.0292 21.1839 22.7488 23.1347 23.5444 23.6218 23.9649 24.5056 24.8543 25.0921 25.6171 25.6648 26.3659 26.6050 27.2068 27.5924 27.7106 27.9395 28.0401 28.3485 29.5070 29.9253 30.0243 30.7240 30.8996 31.3622 31.6428 31.7669 32.0800 32.1535 32.3286 32.4966 32.8351 33.2223 33.5313 33.7634 34.3112 35.0047 35.2628 35.3094 36.2714 36.4040 36.9487 37.0863 37.2582 37.7088 38.1432 38.4313 39.4329 40.4281 41.9540 42.0064 45.0065 46.3128 46.4942 46.7855 46.9892 47.4613 47.6907 47.8898 47.9889 48.1838 48.2068 48.2937 48.4139 48.4847 48.5254 48.5462 48.8375 48.9032 49.1557 49.2175 49.3948 49.4848 49.5829 49.9554 50.9218 51.2199 51.6467 52.2305 52.6310 53.3282 53.4736 54.1816 55.3290 56.7030 62.7419 65.5184 66.1329 66.8921 67.0134 67.8303 67.9928 69.0694 70.1781 70.8952 72.6678 72.7473 73.0735 73.6302 74.2314 74.7309 74.8292 78.0200 79.1236 83.5744 87.5034 88.9387 89.2492 270.6832 687.3902 690.2853 691.6642 693.8541 694.8991 696.0518 698.6046 890.0275 890.9286 898.5665 -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 -0.906982 0.498314 0.500177 0.470031 -0.894034 0.474577 -0.768075 0.520291 0.473458 0.483875 -0.897946 0.472988 -0.888509 0.469711 0.469307 -0.930581 0.470464 0.471426 -0.883336 0.470229 0.471549 0.693488 -0.415608 -0.420426 -0.404389 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 8.9070 0.5017 0.4998 0.5300 8.8940 0.5254 8.7681 0.4797 0.5265 0.5161 8.8979 0.5270 8.8885 0.5303 0.5307 8.9306 0.5295 0.5286 8.8833 0.5298 0.5285 4.3065 9.4156 9.4204 9.4044 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 -0.9070 0.4983 0.5002 0.4700 -0.8940 0.4746 -0.7681 0.5203 0.4735 0.4839 -0.8979 0.4730 -0.8885 0.4697 0.4693 -0.9306 0.4705 0.4714 -0.8833 0.4702 0.4715 0.6935 -0.4156 -0.4204 -0.4044 1.6802 0.7799 0.7737 0.7697 1.6992 0.7983 1.8761 0.7552 0.7609 0.7457 1.6729 0.8002 1.6661 0.7911 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