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:.5486,1.5986,1.3111;1.4355,1.1053,1.5086;.6148,1.986,.3414;2.6666,-.3469,1.023;1.79,.3555,-2.2573;1.9603,-.3189,-1.5641;-1.3141,-.1611,1.1262;-.1924,.9016,1.2786;1.0865,-.0245,-2.7953;-1.8358,-.1558,1.9368;2.7046,.3472,1.7275;3.4317,.928,1.4667;.1665,-2.5566,.8726;-.3714,-1.7585,1.0385;-.3386,-3.0592,.2207;.7001,2.4419,-1.0372;1.1086,1.6751,-1.5264;-.2079,2.4904,-1.3588;2.3111,-1.4359,-.2411;2.9809,-2.1095,-.3996;1.5204,-1.9125,.1205;-2.1618,-.0774,-.0772;-1.3589,-.4055,-1.1752;-3.2315,-.9759,.0223;-2.6729,1.2198,-.2477; 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 805.8617495632 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 1.979e-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 0.023 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:.5486,1.5986,1.3111;1.4355,1.1053,1.5086;.6148,1.986,.3414;2.6666,-.3469,1.023;1.79,.3555,-2.2573;1.9603,-.3189,-1.5641;-1.3141,-.1611,1.1262;-.1924,.9016,1.2786;1.0865,-.0245,-2.7953;-1.8358,-.1558,1.9368;2.7046,.3472,1.7275;3.4317,.928,1.4667;.1665,-2.5566,.8726;-.3714,-1.7585,1.0385;-.3386,-3.0592,.2207;.7001,2.4419,-1.0372;1.1086,1.6751,-1.5264;-.2079,2.4904,-1.3588;2.3111,-1.4359,-.2411;2.9809,-2.1095,-.3996;1.5204,-1.9125,.1205;-2.1618,-.0774,-.0772;-1.3589,-.4055,-1.1752;-3.2315,-.9759,.0223;-2.6729,1.2198,-.2477; 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 1764 GEPOL Volume 1161.6618 GEPOL Surface-area 869.6893 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02538949 805.86174956 -1663.88713906 -2795.23012556 1131.34298651 -0.07581001 -1710.70626602 852.68087653 2.00626789 51.000089317107 51.000089317107 102.000178634214 -54.240771976228 -4.638542359013 -58.879314335242 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 -681.2724 -681.2343 -681.1972 -531.3931 -530.5722 -530.5535 -530.5140 -530.4034 -530.3364 -530.2584 -191.7282 -35.2377 -33.9662 -33.8857 -31.8812 -30.7032 -30.6026 -30.3921 -30.0693 -29.9841 -29.8523 -17.1732 -17.1182 -16.9609 -16.4664 -16.2803 -16.1557 -16.0523 -16.0090 -15.6497 -14.8871 -14.7793 -13.5994 -13.3449 -13.0142 -12.6553 -12.5649 -12.5169 -12.3603 -12.3221 -11.8784 -11.7130 -11.6176 -11.1687 -10.9710 -10.5387 -10.4667 -10.3108 -10.2009 -10.1185 -10.1037 2.8977 4.0075 4.2390 4.5204 5.1330 5.3167 6.6183 7.2010 7.7586 7.7836 7.9001 8.1113 8.5967 9.2267 9.5996 9.8420 10.2636 10.9356 12.2855 13.3320 13.6573 15.2417 20.9262 21.7612 22.6406 22.9814 23.4213 23.7632 24.2039 24.3850 24.9687 25.5491 25.8847 26.2941 26.3781 26.5756 26.8471 27.2481 27.6097 28.1240 28.7343 28.8814 29.2374 29.8339 30.5976 31.0919 31.3749 31.6580 31.8459 31.9897 32.1959 32.5924 32.6918 33.0615 33.2622 33.3067 33.3858 33.5973 34.2093 34.3427 34.7337 35.3091 35.4397 35.7986 35.9298 36.3660 36.7368 37.2195 37.5508 37.8736 38.2854 39.9789 40.9836 41.4267 45.4620 46.3807 46.3816 46.9503 47.0795 47.1801 47.5925 47.9315 47.9663 48.0550 48.1092 48.2508 48.3322 48.4361 48.5420 48.6059 48.6438 48.7240 49.1147 49.1898 49.2787 49.6923 49.9169 50.0851 50.6876 51.4886 51.9218 52.4957 53.1673 53.4331 53.7805 54.5472 55.5679 57.3312 62.0348 66.3911 66.9373 67.6357 67.9534 68.4015 68.8212 69.4184 69.8096 70.7244 72.4908 73.3788 73.5843 74.0468 74.4724 75.6333 75.8855 78.5232 79.2549 84.0219 87.5892 88.8658 89.0917 270.5908 688.1203 689.9169 692.1817 695.0364 695.6399 696.0057 698.6067 890.7794 891.2550 899.4085 -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 -0.912418 0.503511 0.507281 0.478729 -0.908477 0.470707 -0.781618 0.521624 0.463385 0.485999 -0.900939 0.474616 -0.903840 0.481984 0.467256 -0.906223 0.477955 0.476056 -0.895344 0.475346 0.479160 0.690234 -0.415477 -0.413011 -0.416496 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 8.9124 0.4965 0.4927 0.5213 8.9085 0.5293 8.7816 0.4784 0.5366 0.5140 8.9009 0.5254 8.9038 0.5180 0.5327 8.9062 0.5220 0.5239 8.8953 0.5247 0.5208 4.3098 9.4155 9.4130 9.4165 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 -0.9124 0.5035 0.5073 0.4787 -0.9085 0.4707 -0.7816 0.5216 0.4634 0.4860 -0.9009 0.4746 -0.9038 0.4820 0.4673 -0.9062 0.4780 0.4761 -0.8953 0.4753 0.4792 0.6902 -0.4155 -0.4130 -0.4165 1.6723 0.7746 0.7667 0.7939 1.6447 0.8004 1.8825 0.7523 0.7717 0.7452 1.6704 0.7599 1.6539 0.7855 0.7670 1.6658 0.7986 0.7617 1.7036 0.7592 0.7944 3.6878 0.9771 0.9838 0.9788 1.6723 0.7746 0.7667 0.7939 1.6447 0.8004 1.8825 0.7523 0.7717 0.7452 1.6704 0.7599 1.6539 0.7855 0.7670 1.6658 0.7986 0.7617 1.7036 0.7592 0.7944 3.6878 0.9771 0.9838 0.9788 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5338 0.5170 0.5512 0.2400 0.2489 0.6371 0.1545 0.6656 0.7679 0.1791 0.1327 0.1968 0.7375 0.1107 0.7919 0.7599 0.6702 0.7665 0.1733 0.6170 0.7536 0.7572 0.6185 0.9319 0.9503 0.9403 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 18 6 7 6 9 6 13 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010140305 -857.950711188491 23.31381 -19.92368 3.39014 -0.59176 -0.40223 -0.99400 2.69483 -2.40816 0.28667 3.54446 9.00931 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:.5471,1.5973,1.311;1.4325,1.102,1.5101;.6157,1.9816,.341;2.6683,-.3429,1.0227;1.7852,.3501,-2.2612;1.9648,-.3184,-1.566;-1.314,-.1663,1.1285;-.1955,.9022,1.2811;1.0771,-.0338,-2.7886;-1.8377,-.1601,1.9384;2.7047,.3498,1.7274;3.4291,.9312,1.4684;.1681,-2.5598,.8726;-.3713,-1.7645,1.0418;-.3331,-3.0535,.2152;.6996,2.4376,-1.0388;1.0999,1.6677,-1.5286;-.2087,2.4938,-1.3583;2.3117,-1.4331,-.2396;2.9811,-2.1071,-.3976;1.5191,-1.9095,.1187;-2.157,-.0731,-.0769;-1.354,-.3981,-1.1748;-3.23,-.9677,.0112;-2.6621,1.226,-.243; 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 806.3324358523 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 1.978e-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 0.016 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:.5471,1.5973,1.311;1.4325,1.102,1.5101;.6157,1.9816,.341;2.6683,-.3429,1.0227;1.7852,.3501,-2.2612;1.9648,-.3184,-1.566;-1.314,-.1663,1.1285;-.1955,.9022,1.2811;1.0771,-.0338,-2.7886;-1.8377,-.1601,1.9384;2.7047,.3498,1.7274;3.4291,.9312,1.4684;.1681,-2.5598,.8726;-.3713,-1.7645,1.0418;-.3331,-3.0535,.2152;.6996,2.4376,-1.0388;1.0999,1.6677,-1.5286;-.2087,2.4938,-1.3583;2.3117,-1.4331,-.2396;2.9811,-2.1071,-.3976;1.5191,-1.9095,.1187;-2.157,-.0731,-.0769;-1.354,-.3981,-1.1748;-3.23,-.9677,.0112;-2.6621,1.226,-.243; 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 1766 GEPOL Volume 1161.2416 GEPOL Surface-area 869.2577 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02555945 806.33243585 -1664.35799531 -2796.14670819 1131.78871288 -0.07573523 -1710.72594695 852.70038750 2.00624507 51.000089237239 51.000089237239 102.000178474478 -54.243257693188 -4.638779672314 -58.882037365502 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 -681.2673 -681.2293 -681.1943 -531.3973 -530.5667 -530.5511 -530.5115 -530.4014 -530.3269 -530.2513 -191.7135 -35.2443 -33.9637 -33.8870 -31.8885 -30.7119 -30.6077 -30.4092 -30.0807 -29.9868 -29.8595 -17.1722 -17.1219 -16.9677 -16.4729 -16.2802 -16.1669 -16.0631 -16.0221 -15.6546 -14.8906 -14.7820 -13.5978 -13.3491 -13.0128 -12.6600 -12.5676 -12.5212 -12.3604 -12.3271 -11.8795 -11.7107 -11.6155 -11.1631 -10.9700 -10.5410 -10.4683 -10.3090 -10.2052 -10.1218 -10.1046 2.9036 4.0193 4.2422 4.5311 5.1445 5.3243 6.6264 7.2144 7.7668 7.7946 7.9070 8.1214 8.6095 9.2322 9.6046 9.8421 10.2675 10.9382 12.3069 13.3471 13.6654 15.2742 20.9332 21.7637 22.6372 22.9794 23.4192 23.7675 24.2179 24.3907 24.9654 25.5471 25.8877 26.3065 26.3920 26.5890 26.8609 27.2631 27.6164 28.1260 28.7291 28.8854 29.2303 29.8315 30.5930 31.0971 31.3801 31.6530 31.8416 31.9919 32.1962 32.5987 32.7000 33.0725 33.2550 33.2920 33.3852 33.6093 34.2251 34.3723 34.7311 35.3257 35.4535 35.8331 35.9328 36.3968 36.7567 37.2192 37.5816 37.9115 38.2989 39.9904 40.9807 41.4190 45.4506 46.4319 46.4469 46.9590 47.0742 47.1859 47.5890 47.9213 47.9639 48.0549 48.1039 48.2480 48.3308 48.4284 48.5383 48.6012 48.6381 48.7304 49.1181 49.2021 49.3415 49.6909 49.9096 50.0741 50.6925 51.4941 51.9342 52.4881 53.1816 53.4386 53.7927 54.5573 55.5744 57.3669 62.0927 66.3998 66.9621 67.6777 67.9820 68.4112 68.8771 69.4322 69.7970 70.7736 72.5116 73.4143 73.6127 74.0943 74.4835 75.6495 75.8964 78.4939 79.2607 84.0557 87.6026 88.9289 89.1244 270.6325 688.1339 689.9251 692.1998 695.0383 695.6460 696.0171 698.6074 890.8130 891.2855 899.4286 -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 -0.912172 0.503603 0.507297 0.478824 -0.908406 0.470667 -0.781529 0.521792 0.463254 0.486049 -0.900772 0.474556 -0.903378 0.481761 0.467077 -0.906216 0.477822 0.475966 -0.895355 0.475321 0.478998 0.688184 -0.414823 -0.412435 -0.416085 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 8.9122 0.4964 0.4927 0.5212 8.9084 0.5293 8.7815 0.4782 0.5367 0.5140 8.9008 0.5254 8.9034 0.5182 0.5329 8.9062 0.5222 0.5240 8.8954 0.5247 0.5210 4.3118 9.4148 9.4124 9.4161 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 -0.9122 0.5036 0.5073 0.4788 -0.9084 0.4707 -0.7815 0.5218 0.4633 0.4860 -0.9008 0.4746 -0.9034 0.4818 0.4671 -0.9062 0.4778 0.4760 -0.8954 0.4753 0.4790 0.6882 -0.4148 -0.4124 -0.4161 1.6727 0.7745 0.7668 0.7938 1.6448 0.8006 1.8826 0.7522 0.7719 0.7452 1.6706 0.7599 1.6547 0.7858 0.7670 1.6656 0.7988 0.7618 1.7036 0.7592 0.7946 3.6906 0.9779 0.9844 0.9791 1.6727 0.7745 0.7668 0.7938 1.6448 0.8006 1.8826 0.7522 0.7719 0.7452 1.6706 0.7599 1.6547 0.7858 0.7670 1.6656 0.7988 0.7618 1.7036 0.7592 0.7946 3.6906 0.9779 0.9844 0.9791 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5337 0.5174 0.5512 0.2400 0.2485 0.6372 0.1544 0.6659 0.7679 0.1790 0.1327 0.1968 0.7374 0.1105 0.7924 0.7599 0.6709 0.7667 0.1732 0.6171 0.7536 0.7572 0.6187 0.9326 0.9512 0.9406 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 18 6 7 6 9 6 13 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010149799 -857.950841434657 23.26317 -19.88696 3.37621 -0.63774 -0.35534 -0.99307 2.71407 -2.40846 0.30562 3.53247 8.97884 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:.5428,1.5951,1.3123;1.4326,1.106,1.5081;.606,1.9764,.3419;2.6686,-.3383,1.0253;1.7712,.338,-2.2687;1.9614,-.3205,-1.568;-1.3144,-.1747,1.133;-.1943,.8948,1.2882;1.0538,-.0503,-2.7788;-1.8428,-.1666,1.9402;2.7031,.3542,1.7289;3.4264,.9355,1.4729;.1703,-2.5656,.8716;-.3704,-1.7734,1.0466;-.3246,-3.045,.2015;.6977,2.4316,-1.0403;1.0949,1.6614,-1.5309;-.2094,2.4949,-1.3618;2.3129,-1.4289,-.2374;2.9835,-2.1013,-.3958;1.5217,-1.9071,.1216;-2.1463,-.0648,-.078;-1.3394,-.3849,-1.1731;-3.2244,-.9538,-.0095;-2.6402,1.2389,-.2355; 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 807.2197802763 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 1.980e-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 0.025 sec Total time needed 0.037 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:.5428,1.5951,1.3123;1.4326,1.106,1.5081;.606,1.9764,.3419;2.6686,-.3383,1.0253;1.7712,.338,-2.2687;1.9614,-.3205,-1.568;-1.3144,-.1747,1.133;-.1943,.8948,1.2882;1.0538,-.0503,-2.7788;-1.8428,-.1666,1.9402;2.7031,.3542,1.7289;3.4264,.9355,1.4729;.1703,-2.5656,.8716;-.3704,-1.7734,1.0466;-.3246,-3.045,.2015;.6977,2.4316,-1.0403;1.0949,1.6614,-1.5309;-.2094,2.4949,-1.3618;2.3129,-1.4289,-.2374;2.9835,-2.1013,-.3958;1.5217,-1.9071,.1216;-2.1463,-.0648,-.078;-1.3394,-.3849,-1.1731;-3.2244,-.9538,-.0095;-2.6402,1.2389,-.2355; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1765 GEPOL Volume 1160.9468 GEPOL Surface-area 868.6632 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02572322 807.21978028 -1665.24550349 -2797.90499670 1132.65949321 -0.07549911 -1710.74467207 852.71894885 2.00622336 51.000084215390 51.000084215390 102.000168430780 -54.245502444282 -4.638966636452 -58.884469080734 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 -681.2638 -681.2246 -681.1939 -531.4036 -530.5629 -530.5510 -530.5120 -530.3969 -530.3259 -530.2447 -191.7006 -35.2514 -33.9615 -33.8917 -31.8998 -30.7206 -30.6090 -30.4234 -30.0902 -29.9870 -29.8641 -17.1724 -17.1267 -16.9777 -16.4802 -16.2810 -16.1725 -16.0706 -16.0319 -15.6580 -14.8968 -14.7859 -13.5952 -13.3521 -13.0109 -12.6648 -12.5708 -12.5275 -12.3621 -12.3303 -11.8818 -11.7120 -11.6140 -11.1597 -10.9677 -10.5443 -10.4713 -10.3098 -10.2090 -10.1199 -10.1025 2.9083 4.0314 4.2465 4.5359 5.1537 5.3319 6.6286 7.2247 7.7722 7.8075 7.9141 8.1302 8.6187 9.2326 9.6116 9.8476 10.2605 10.9268 12.3326 13.3595 13.6712 15.3038 20.9415 21.7656 22.6390 22.9883 23.4161 23.7669 24.2232 24.3969 24.9569 25.5368 25.8782 26.3147 26.4058 26.6064 26.8784 27.2755 27.6288 28.1236 28.7250 28.9033 29.2062 29.8338 30.5797 31.1210 31.3803 31.6466 31.8403 31.9792 32.1963 32.6006 32.7237 33.0815 33.2385 33.2745 33.3780 33.6203 34.2452 34.4386 34.7178 35.3308 35.4812 35.8965 35.9574 36.4148 36.7728 37.2069 37.6146 37.9566 38.3272 40.0314 40.9893 41.3982 45.4508 46.4530 46.5156 46.9608 47.0739 47.2018 47.5893 47.9164 47.9590 48.0554 48.0977 48.2510 48.3303 48.4240 48.5395 48.5982 48.6343 48.7385 49.1154 49.2156 49.3942 49.6850 49.8952 50.0631 50.6964 51.4866 51.9577 52.4760 53.2059 53.4472 53.8052 54.5638 55.5872 57.4346 62.1468 66.4165 66.9908 67.6983 67.9767 68.3927 68.9143 69.4459 69.7973 70.8207 72.5281 73.4367 73.6167 74.1550 74.5017 75.6486 75.8815 78.4733 79.2497 84.0977 87.6400 88.9963 89.1350 270.6758 688.1433 689.9281 692.2196 695.0332 695.6488 696.0104 698.6063 890.8476 891.3183 899.4621 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 -0.911623 0.503693 0.507551 0.478967 -0.908604 0.470584 -0.781334 0.521814 0.462986 0.486032 -0.900689 0.474704 -0.903049 0.481462 0.467012 -0.906180 0.477538 0.475812 -0.895313 0.475292 0.478843 0.686135 -0.414098 -0.411778 -0.415755 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 8.9116 0.4963 0.4924 0.5210 8.9086 0.5294 8.7813 0.4782 0.5370 0.5140 8.9007 0.5253 8.9030 0.5185 0.5330 8.9062 0.5225 0.5242 8.8953 0.5247 0.5212 4.3139 9.4141 9.4118 9.4158 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 -0.9116 0.5037 0.5076 0.4790 -0.9086 0.4706 -0.7813 0.5218 0.4630 0.4860 -0.9007 0.4747 -0.9030 0.4815 0.4670 -0.9062 0.4775 0.4758 -0.8953 0.4753 0.4788 0.6861 -0.4141 -0.4118 -0.4158 1.6734 0.7743 0.7668 0.7938 1.6446 0.8008 1.8828 0.7523 0.7724 0.7452 1.6708 0.7598 1.6552 0.7861 0.7670 1.6656 0.7992 0.7621 1.7036 0.7592 0.7948 3.6932 0.9788 0.9851 0.9794 1.6734 0.7743 0.7668 0.7938 1.6446 0.8008 1.8828 0.7523 0.7724 0.7452 1.6708 0.7598 1.6552 0.7861 0.7670 1.6656 0.7992 0.7621 1.7036 0.7592 0.7948 3.6932 0.9788 0.9851 0.9794 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5333 0.5182 0.5514 0.2404 0.2476 0.6373 0.1542 0.6662 0.7678 0.1785 0.1326 0.1967 0.7374 0.1102 0.7931 0.7598 0.6718 0.7668 0.1731 0.6180 0.7536 0.7573 0.6190 0.9328 0.9522 0.9406 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 18 6 7 6 9 6 13 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010169025 -857.950897146373 23.15488 -19.79494 3.35994 -0.72313 -0.26720 -0.99033 2.74899 -2.41624 0.33276 3.51862 8.94363 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:.5403,1.5945,1.3153;1.4278,1.1025,1.5154;.6084,1.9703,.3442;2.6696,-.3328,1.0281;1.752,.3232,-2.2771;1.9525,-.326,-1.5708;-1.3126,-.1815,1.1369;-.1988,.897,1.2943;1.0222,-.0686,-2.7674;-1.8473,-.1717,1.94;2.7029,.3596,1.7316;3.4242,.9438,1.4764;.1717,-2.5726,.8695;-.3688,-1.7818,1.0508;-.3169,-3.0369,.1835;.6949,2.4256,-1.042;1.0851,1.6538,-1.5348;-.2124,2.4969,-1.3611;2.3142,-1.4246,-.234;2.9859,-2.0957,-.3933;1.5246,-1.9047,.1258;-2.1317,-.0566,-.0811;-1.317,-.371,-1.1718;-3.2131,-.9424,-.0326;-2.617,1.2511,-.231; 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 808.1963831965 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 1.976e-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:.5403,1.5945,1.3153;1.4278,1.1025,1.5154;.6084,1.9703,.3442;2.6696,-.3328,1.0281;1.752,.3232,-2.2771;1.9525,-.326,-1.5708;-1.3126,-.1815,1.1369;-.1988,.897,1.2943;1.0222,-.0686,-2.7674;-1.8473,-.1717,1.94;2.7029,.3596,1.7316;3.4242,.9438,1.4764;.1717,-2.5726,.8695;-.3688,-1.7818,1.0508;-.3169,-3.0369,.1835;.6949,2.4256,-1.042;1.0851,1.6538,-1.5348;-.2124,2.4969,-1.3611;2.3142,-1.4246,-.234;2.9859,-2.0957,-.3933;1.5246,-1.9047,.1258;-2.1317,-.0566,-.0811;-1.317,-.371,-1.1718;-3.2131,-.9424,-.0326;-2.617,1.2511,-.231; 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 1767 GEPOL Volume 1160.9434 GEPOL Surface-area 867.3923 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02592179 808.19638320 -1666.22230498 -2799.84853199 1133.62622700 -0.07512015 -1710.74700592 852.72108413 2.00622107 51.000075782712 51.000075782712 102.000151565424 -54.245432806165 -4.638929680453 -58.884362486618 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 -681.2661 -681.2239 -681.1987 -531.4135 -530.5599 -530.5584 -530.5135 -530.3947 -530.3375 -530.2459 -191.6986 -35.2558 -33.9612 -33.8975 -31.9097 -30.7227 -30.6051 -30.4253 -30.0916 -29.9851 -29.8640 -17.1721 -17.1328 -16.9889 -16.4816 -16.2777 -16.1693 -16.0671 -16.0316 -15.6589 -14.9025 -14.7894 -13.5925 -13.3522 -13.0081 -12.6687 -12.5738 -12.5329 -12.3657 -12.3323 -11.8871 -11.7161 -11.6146 -11.1613 -10.9649 -10.5467 -10.4729 -10.3109 -10.2109 -10.1176 -10.1033 2.9075 4.0397 4.2477 4.5263 5.1535 5.3321 6.6243 7.2291 7.7656 7.8190 7.9115 8.1334 8.6214 9.2264 9.6074 9.8427 10.2500 10.9288 12.3385 13.3601 13.6713 15.3146 20.9525 21.7842 22.6315 22.9894 23.4064 23.7643 24.2263 24.3936 24.9412 25.5234 25.8650 26.3131 26.4085 26.6010 26.8831 27.2776 27.6317 28.0913 28.7150 28.9162 29.1964 29.8351 30.5553 31.1291 31.3861 31.6282 31.8269 31.9590 32.1931 32.5910 32.7382 33.0783 33.2155 33.2624 33.3796 33.6474 34.2706 34.5280 34.6992 35.3293 35.5308 35.9416 36.0312 36.4765 36.7882 37.1955 37.6458 38.0024 38.3378 40.0602 40.9730 41.3692 45.4503 46.4364 46.5403 46.9717 47.0706 47.1953 47.5823 47.9204 47.9583 48.0603 48.0933 48.2508 48.3378 48.4213 48.5399 48.5968 48.6347 48.7439 49.1052 49.2163 49.4067 49.6756 49.8891 50.0550 50.7163 51.4918 51.9854 52.4747 53.2195 53.4519 53.8347 54.5623 55.5924 57.4796 62.1638 66.4214 67.0050 67.6740 67.9520 68.3468 68.8942 69.4358 69.7769 70.8746 72.5267 73.4322 73.6152 74.1615 74.4726 75.6297 75.8307 78.4347 79.2214 84.1144 87.6733 89.0292 89.1228 270.6864 688.1368 689.9170 692.2199 695.0281 695.6285 695.9863 698.5952 890.8592 891.3426 899.4963 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 -0.911225 0.503941 0.507541 0.479174 -0.908851 0.470386 -0.781364 0.522066 0.462668 0.486012 -0.900785 0.474930 -0.902883 0.481263 0.467062 -0.906128 0.477245 0.475642 -0.895141 0.475295 0.478609 0.685397 -0.413687 -0.411348 -0.415819 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 0.4961 0.4925 0.5208 8.9089 0.5296 8.7814 0.4779 0.5373 0.5140 8.9008 0.5251 8.9029 0.5187 0.5329 8.9061 0.5228 0.5244 8.8951 0.5247 0.5214 4.3146 9.4137 9.4113 9.4158 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 0.5039 0.5075 0.4792 -0.9089 0.4704 -0.7814 0.5221 0.4627 0.4860 -0.9008 0.4749 -0.9029 0.4813 0.4671 -0.9061 0.4772 0.4756 -0.8951 0.4753 0.4786 0.6854 -0.4137 -0.4113 -0.4158 1.6740 0.7740 0.7670 0.7935 1.6443 0.8010 1.8828 0.7523 0.7731 0.7453 1.6707 0.7596 1.6555 0.7862 0.7669 1.6656 0.7996 0.7625 1.7038 0.7591 0.7951 3.6942 0.9795 0.9856 0.9794 1.6740 0.7740 0.7670 0.7935 1.6443 0.8010 1.8828 0.7523 0.7731 0.7453 1.6707 0.7596 1.6555 0.7862 0.7669 1.6656 0.7996 0.7625 1.7038 0.7591 0.7951 3.6942 0.9795 0.9856 0.9794 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.5328 0.5193 0.5512 0.2406 0.2465 0.6372 0.1541 0.6664 0.7676 0.1779 0.1326 0.1969 0.7375 0.1099 0.7932 0.7596 0.6724 0.7667 0.1730 0.6189 0.7535 0.7573 0.6193 0.9324 0.9529 0.9398 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 18 6 7 6 9 6 13 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010192504 -857.950924970952 22.99949 -19.67456 3.32492 -0.80223 -0.18219 -0.98442 2.80234 -2.43500 0.36734 3.48700 8.86324 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:.5408,1.5959,1.3178;1.4307,1.1071,1.5167;.6059,1.9711,.3467;2.6693,-.3307,1.0307;1.7398,.3156,-2.2805;1.9437,-.3317,-1.5732;-1.3099,-.1818,1.1372;-.1957,.8955,1.2976;1.0045,-.0762,-2.7627;-1.8477,-.1708,1.9379;2.7022,.3613,1.7352;3.4244,.9462,1.4807;.1709,-2.5759,.867;-.3691,-1.7848,1.0506;-.3151,-3.0352,.1746;.6959,2.4246,-1.0417;1.0792,1.6501,-1.5355;-.2118,2.5018,-1.3585;2.3143,-1.4225,-.2314;2.9862,-2.0932,-.3918;1.5251,-1.9036,.1275;-2.1241,-.0551,-.0839;-1.3044,-.3677,-1.1717;-3.2049,-.9416,-.0414;-2.6093,1.253,-.2335; 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 808.6222730090 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 1.976e-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:.5408,1.5959,1.3178;1.4307,1.1071,1.5167;.6059,1.9711,.3467;2.6693,-.3307,1.0307;1.7398,.3156,-2.2805;1.9437,-.3317,-1.5732;-1.3099,-.1818,1.1372;-.1957,.8955,1.2976;1.0045,-.0762,-2.7627;-1.8477,-.1708,1.9379;2.7022,.3613,1.7352;3.4244,.9462,1.4807;.1709,-2.5759,.867;-.3691,-1.7848,1.0506;-.3151,-3.0352,.1746;.6959,2.4246,-1.0417;1.0792,1.6501,-1.5355;-.2118,2.5018,-1.3585;2.3143,-1.4225,-.2314;2.9862,-2.0932,-.3918;1.5251,-1.9036,.1275;-2.1241,-.0551,-.0839;-1.3044,-.3677,-1.1717;-3.2049,-.9416,-.0414;-2.6093,1.253,-.2335; 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 1769 GEPOL Volume 1160.9135 GEPOL Surface-area 866.6752 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02601544 808.62227301 -1666.64828844 -2800.70151886 1134.05323041 -0.07496749 -1710.74122398 852.71520855 2.00622811 51.000071344412 51.000071344412 102.000142688824 -54.244523821008 -4.638849331069 -58.883373152077 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 -681.2708 -681.2251 -681.2015 -531.4199 -530.5658 -530.5603 -530.5155 -530.3924 -530.3378 -530.2457 -191.7035 -35.2564 -33.9626 -33.8992 -31.9124 -30.7206 -30.6026 -30.4197 -30.0890 -29.9853 -29.8633 -17.1725 -17.1343 -16.9897 -16.4777 -16.2739 -16.1641 -16.0614 -16.0276 -15.6587 -14.9037 -14.7904 -13.5936 -13.3500 -13.0067 -12.6693 -12.5750 -12.5341 -12.3682 -12.3321 -11.8909 -11.7179 -11.6156 -11.1636 -10.9667 -10.5471 -10.4737 -10.3117 -10.2083 -10.1171 -10.1037 2.9063 4.0415 4.2484 4.5183 5.1513 5.3304 6.6205 7.2292 7.7603 7.8238 7.9105 8.1318 8.6156 9.2188 9.6045 9.8408 10.2428 10.9240 12.3366 13.3540 13.6677 15.3085 20.9530 21.7806 22.6269 22.9919 23.4059 23.7612 24.2278 24.3926 24.9365 25.5170 25.8526 26.3108 26.4088 26.6106 26.8813 27.2775 27.6376 28.0776 28.7137 28.9227 29.1865 29.8384 30.5402 31.1313 31.3849 31.6141 31.8149 31.9482 32.1942 32.5855 32.7429 33.0737 33.2087 33.2577 33.3772 33.6575 34.2779 34.5676 34.6917 35.3217 35.5509 35.9565 36.0951 36.4794 36.7901 37.1868 37.6453 38.0108 38.3453 40.0859 40.9926 41.3566 45.4485 46.4258 46.5398 46.9682 47.0720 47.1987 47.5848 47.9206 47.9559 48.0631 48.0923 48.2518 48.3404 48.4195 48.5408 48.5980 48.6379 48.7499 49.1030 49.2131 49.3961 49.6690 49.8841 50.0445 50.7129 51.4880 51.9843 52.4836 53.2251 53.4530 53.8373 54.5546 55.5998 57.4892 62.1603 66.4171 67.0095 67.6586 67.9480 68.3324 68.8774 69.4320 69.7736 70.8676 72.5155 73.4113 73.5901 74.1375 74.4534 75.6146 75.7998 78.4445 79.1995 84.1165 87.6800 89.0268 89.1115 270.6803 688.1318 689.9085 692.2155 695.0243 695.6295 695.9860 698.5884 890.8527 891.3467 899.5010 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 -0.911223 0.503978 0.507579 0.479239 -0.908853 0.470210 -0.781247 0.522053 0.462485 0.485999 -0.900722 0.475070 -0.902721 0.481201 0.467058 -0.906031 0.477036 0.475540 -0.894992 0.475331 0.478478 0.685469 -0.413867 -0.411155 -0.415917 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 0.4960 0.4924 0.5208 8.9089 0.5298 8.7812 0.4779 0.5375 0.5140 8.9007 0.5249 8.9027 0.5188 0.5329 8.9060 0.5230 0.5245 8.8950 0.5247 0.5215 4.3145 9.4139 9.4112 9.4159 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 0.5040 0.5076 0.4792 -0.9089 0.4702 -0.7812 0.5221 0.4625 0.4860 -0.9007 0.4751 -0.9027 0.4812 0.4671 -0.9060 0.4770 0.4755 -0.8950 0.4753 0.4785 0.6855 -0.4139 -0.4112 -0.4159 1.6740 0.7739 0.7670 0.7935 1.6442 0.8012 1.8829 0.7523 0.7735 0.7453 1.6710 0.7595 1.6557 0.7862 0.7670 1.6657 0.7999 0.7626 1.7040 0.7591 0.7952 3.6941 0.9794 0.9859 0.9793 1.6740 0.7739 0.7670 0.7935 1.6442 0.8012 1.8829 0.7523 0.7735 0.7453 1.6710 0.7595 1.6557 0.7862 0.7670 1.6657 0.7999 0.7626 1.7040 0.7591 0.7952 3.6941 0.9794 0.9859 0.9793 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.5322 0.5199 0.5512 0.2411 0.2461 0.6371 0.1541 0.6666 0.7675 0.1776 0.1326 0.1970 0.7375 0.1098 0.7934 0.7595 0.6725 0.7666 0.1730 0.6194 0.7535 0.7573 0.6195 0.9315 0.9532 0.9396 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 18 6 7 6 9 6 13 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010202692 -857.950937346647 22.92012 -19.61249 3.30763 -0.81023 -0.16590 -0.97613 2.83360 -2.45314 0.38045 3.46958 8.81897 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:.5408,1.5959,1.3178;1.4307,1.1071,1.5167;.6059,1.9711,.3467;2.6693,-.3307,1.0307;1.7398,.3156,-2.2805;1.9437,-.3317,-1.5732;-1.3099,-.1818,1.1372;-.1957,.8955,1.2976;1.0045,-.0762,-2.7627;-1.8477,-.1708,1.9379;2.7022,.3613,1.7352;3.4244,.9462,1.4807;.1709,-2.5759,.867;-.3691,-1.7848,1.0506;-.3151,-3.0352,.1746;.6959,2.4246,-1.0417;1.0792,1.6501,-1.5355;-.2118,2.5018,-1.3585;2.3143,-1.4225,-.2314;2.9862,-2.0932,-.3918;1.5251,-1.9036,.1275;-2.1241,-.0551,-.0839;-1.3044,-.3677,-1.1717;-3.2049,-.9416,-.0414;-2.6093,1.253,-.2335; 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 808.6222730090 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 1.976e-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 0.024 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:.5408,1.5959,1.3178;1.4307,1.1071,1.5167;.6059,1.9711,.3467;2.6693,-.3307,1.0307;1.7398,.3156,-2.2805;1.9437,-.3317,-1.5732;-1.3099,-.1818,1.1372;-.1957,.8955,1.2976;1.0045,-.0762,-2.7627;-1.8477,-.1708,1.9379;2.7022,.3613,1.7352;3.4244,.9462,1.4807;.1709,-2.5759,.867;-.3691,-1.7848,1.0506;-.3151,-3.0352,.1746;.6959,2.4246,-1.0417;1.0792,1.6501,-1.5355;-.2118,2.5018,-1.3585;2.3143,-1.4225,-.2314;2.9862,-2.0932,-.3918;1.5251,-1.9036,.1275;-2.1241,-.0551,-.0839;-1.3044,-.3677,-1.1717;-3.2049,-.9416,-.0414;-2.6093,1.253,-.2335; 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 1769 GEPOL Volume 1160.9135 GEPOL Surface-area 866.6752 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02603304 808.62227301 -1666.64830605 -2800.70234035 1134.05403430 -0.07496744 -1710.74239319 852.71636015 2.00622677 51.000071342556 51.000071342556 102.000142685112 -54.244555604317 -4.638850261404 -58.883405865720 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 -681.2691 -681.2254 -681.2017 -531.4175 -530.5699 -530.5607 -530.5154 -530.3930 -530.3433 -530.2463 -191.7027 -35.2562 -33.9622 -33.8992 -31.9119 -30.7215 -30.6027 -30.4216 -30.0898 -29.9854 -29.8637 -17.1722 -17.1340 -16.9893 -16.4787 -16.2737 -16.1650 -16.0625 -16.0280 -15.6588 -14.9036 -14.7900 -13.5938 -13.3507 -13.0069 -12.6698 -12.5752 -12.5344 -12.3682 -12.3323 -11.8912 -11.7180 -11.6154 -11.1635 -10.9666 -10.5478 -10.4743 -10.3119 -10.2104 -10.1172 -10.1040 2.9061 4.0413 4.2482 4.5176 5.1509 5.3301 6.6204 7.2292 7.7600 7.8235 7.9102 8.1314 8.6152 9.2186 9.6043 9.8406 10.2429 10.9239 12.3369 13.3544 13.6681 15.3088 20.9528 21.7806 22.6267 22.9917 23.4059 23.7608 24.2279 24.3924 24.9360 25.5169 25.8521 26.3105 26.4081 26.6103 26.8814 27.2773 27.6371 28.0772 28.7135 28.9221 29.1866 29.8384 30.5399 31.1307 31.3848 31.6139 31.8144 31.9477 32.1940 32.5848 32.7429 33.0729 33.2087 33.2576 33.3768 33.6573 34.2777 34.5677 34.6917 35.3216 35.5509 35.9564 36.0952 36.4795 36.7903 37.1869 37.6452 38.0108 38.3453 40.0859 40.9925 41.3565 45.4487 46.4259 46.5401 46.9686 47.0722 47.1982 47.5841 47.9195 47.9553 48.0631 48.0917 48.2513 48.3398 48.4192 48.5398 48.5969 48.6379 48.7490 49.1028 49.2127 49.3962 49.6691 49.8844 50.0441 50.7122 51.4878 51.9842 52.4835 53.2251 53.4524 53.8371 54.5542 55.5995 57.4893 62.1606 66.4171 67.0099 67.6577 67.9479 68.3321 68.8762 69.4318 69.7735 70.8680 72.5153 73.4103 73.5898 74.1373 74.4527 75.6142 75.7999 78.4446 79.1998 84.1167 87.6803 89.0272 89.1119 270.6811 688.1301 689.9076 692.2131 695.0224 695.6278 695.9855 698.5897 890.8534 891.3465 899.5014 -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 -0.911168 0.503989 0.507567 0.479259 -0.908856 0.470208 -0.781259 0.522031 0.462472 0.486008 -0.900776 0.475090 -0.902788 0.481230 0.467073 -0.906038 0.477021 0.475542 -0.894976 0.475330 0.478496 0.685496 -0.413862 -0.411162 -0.415927 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 0.4960 0.4924 0.5207 8.9089 0.5298 8.7813 0.4780 0.5375 0.5140 8.9008 0.5249 8.9028 0.5188 0.5329 8.9060 0.5230 0.5245 8.8950 0.5247 0.5215 4.3145 9.4139 9.4112 9.4159 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 0.5040 0.5076 0.4793 -0.9089 0.4702 -0.7813 0.5220 0.4625 0.4860 -0.9008 0.4751 -0.9028 0.4812 0.4671 -0.9060 0.4770 0.4755 -0.8950 0.4753 0.4785 0.6855 -0.4139 -0.4112 -0.4159 1.6741 0.7739 0.7671 0.7934 1.6442 0.8012 1.8829 0.7523 0.7735 0.7453 1.6709 0.7595 1.6556 0.7862 0.7669 1.6657 0.7999 0.7626 1.7041 0.7591 0.7952 3.6941 0.9794 0.9859 0.9793 1.6741 0.7739 0.7671 0.7934 1.6442 0.8012 1.8829 0.7523 0.7735 0.7453 1.6709 0.7595 1.6556 0.7862 0.7669 1.6657 0.7999 0.7626 1.7041 0.7591 0.7952 3.6941 0.9794 0.9859 0.9793 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5322 0.5199 0.5512 0.2411 0.2460 0.6371 0.1541 0.6666 0.7675 0.1776 0.1326 0.1970 0.7375 0.1098 0.7933 0.7594 0.6725 0.7666 0.1730 0.6194 0.7535 0.7573 0.6195 0.9315 0.9531 0.9396 0 1 0 2 0 7 1 10 2 15 3 10 3 18 4 5 4 8 4 16 5 18 6 7 6 9 6 13 6 21 10 11 12 13 12 14 12 20 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010202692 -857.950954953674 22.92012 -19.61246 3.30765 -0.81023 -0.16586 -0.97609 2.83360 -2.45295 0.38065 3.46961 8.81906