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:.9124,1.2643,1.2307;1.6801,.7353,.7599;.7878,2.1727,.743;2.3321,-.2103,-.7984;-.4475,2.5921,-2.2983;-1.4002,2.6876,-2.2082;-1.111,-.3048,.8811;.0776,.7061,1.1095;-.304,1.6419,-2.2292;-1.8376,-.1244,1.4911;2.6922,-.0541,.0777;2.6978,-.9505,.5143;.0255,-2.7292,1.8724;-.3372,-3.3665,1.2528;-.3602,-1.8821,1.5918;.6036,3.4494,.0295;1.476,3.8152,-.1613;.2274,3.1927,-.8477;2.6426,-2.4146,1.2544;1.6954,-2.5493,1.4871;3.0897,-2.3005,2.0984;-1.5735,-.5695,-.4887;-2.1562,-1.8364,-.5897;-2.5124,.38,-.913;-.4484,-.5215,-1.3267; 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 787.3391062407 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.087e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9124,1.2643,1.2307;1.6801,.7353,.7599;.7878,2.1727,.743;2.3321,-.2103,-.7984;-.4475,2.5921,-2.2983;-1.4002,2.6876,-2.2082;-1.111,-.3048,.8811;.0776,.7061,1.1095;-.304,1.6419,-2.2292;-1.8376,-.1244,1.4911;2.6922,-.0541,.0777;2.6978,-.9505,.5143;.0255,-2.7292,1.8724;-.3372,-3.3665,1.2528;-.3602,-1.8821,1.5918;.6036,3.4494,.0295;1.476,3.8152,-.1613;.2274,3.1927,-.8477;2.6426,-2.4146,1.2544;1.6954,-2.5493,1.4871;3.0897,-2.3005,2.0984;-1.5735,-.5695,-.4887;-2.1562,-1.8364,-.5897;-2.5124,.38,-.913;-.4484,-.5215,-1.3267; 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 1773 GEPOL Volume 1167.3404 GEPOL Surface-area 875.0498 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01942246 787.33910624 -1645.35852870 -2757.95508619 1112.59655749 -0.07285042 -1710.75951033 852.74008788 2.00619102 51.000063627069 51.000063627069 102.000127254137 -54.246594750178 -4.635090066510 -58.881684816687 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 -681.4021 -681.2657 -681.2146 -531.3992 -530.6210 -530.5931 -530.5243 -530.3828 -530.2754 -530.1693 -191.7475 -35.3122 -34.0272 -33.9199 -31.8865 -30.7643 -30.5873 -30.3807 -30.2862 -29.9277 -29.8452 -17.2661 -17.1486 -17.0242 -16.3285 -16.2712 -16.1948 -16.0299 -15.9680 -15.7246 -14.9308 -14.8344 -13.5964 -13.2014 -13.0958 -12.7330 -12.6593 -12.4626 -12.4277 -12.2185 -11.9576 -11.7199 -11.6751 -11.2082 -11.0336 -10.5614 -10.4199 -10.4107 -10.1758 -10.1086 -10.0731 2.9528 3.7178 4.3632 4.7279 4.8241 5.2184 6.2709 6.6621 7.2798 7.6699 8.0594 8.4240 8.6004 8.8117 9.4593 9.8469 10.4536 10.8060 12.4336 13.3972 13.9004 15.3155 21.1220 21.6711 22.6249 22.9824 23.3626 23.5074 23.9277 24.6707 25.0608 25.1259 25.5183 25.5853 26.1629 26.7688 26.8924 27.2984 27.7294 28.1168 28.2756 28.5691 28.9212 29.1797 30.1146 30.6717 30.9774 31.4219 31.6094 31.8838 32.1526 32.1936 32.3758 32.8478 32.9387 33.1051 33.5241 33.6139 33.6471 34.1359 34.8938 35.3649 35.4793 35.9759 36.4811 36.7516 36.8474 37.5364 37.8838 38.2465 39.2524 40.1112 41.0337 41.4804 45.2101 46.3436 46.6163 46.7699 46.8992 47.4317 47.6848 47.7956 47.9292 47.9715 48.1043 48.1926 48.3690 48.4162 48.5019 48.6562 48.7535 48.8841 49.1957 49.2144 49.3359 49.4707 49.6342 50.0770 50.6627 51.1054 51.7918 52.0796 52.6047 53.3121 53.7131 54.2538 55.5691 56.3512 62.3995 65.1995 66.3078 66.3245 67.5743 68.3757 68.6914 68.8363 69.0783 70.8288 72.5344 73.0820 73.5558 74.0581 74.8151 75.0523 76.0370 78.2694 79.4974 84.0377 87.4331 89.0797 89.2650 270.6354 688.0514 689.0030 691.2549 694.4765 695.1754 695.8560 698.4956 890.5679 891.3794 899.1402 -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 -0.911904 0.505543 0.507651 0.471151 -0.873022 0.472435 -0.777539 0.521031 0.471485 0.485954 -0.908036 0.478485 -0.904212 0.464198 0.477341 -0.901026 0.476409 0.477826 -0.912600 0.465615 0.463210 0.689759 -0.409655 -0.413191 -0.416906 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 8.9119 0.4945 0.4923 0.5288 8.8730 0.5276 8.7775 0.4790 0.5285 0.5140 8.9080 0.5215 8.9042 0.5358 0.5227 8.9010 0.5236 0.5222 8.9126 0.5344 0.5368 4.3102 9.4097 9.4132 9.4169 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 -0.9119 0.5055 0.5077 0.4712 -0.8730 0.4724 -0.7775 0.5210 0.4715 0.4860 -0.9080 0.4785 -0.9042 0.4642 0.4773 -0.9010 0.4764 0.4778 -0.9126 0.4656 0.4632 0.6898 -0.4097 -0.4132 -0.4169 1.6730 0.7692 0.7690 0.7662 1.6862 0.7638 1.8851 0.7541 0.7774 0.7451 1.6605 0.7983 1.6483 0.7704 0.7900 1.6704 0.7582 0.7961 1.6377 0.8096 0.7693 3.6855 0.9859 0.9850 0.9784 1.6730 0.7692 0.7690 0.7662 1.6862 0.7638 1.8851 0.7541 0.7774 0.7451 1.6605 0.7983 1.6483 0.7704 0.7900 1.6704 0.7582 0.7961 1.6377 0.8096 0.7693 3.6855 0.9859 0.9850 0.9784 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5167 0.5238 0.5630 0.2506 0.2432 0.7576 0.7593 0.7378 0.1596 0.1853 0.7368 0.1062 0.8125 0.6126 0.1853 0.7682 0.6792 0.1588 0.7581 0.6357 0.6503 0.7707 0.9515 0.9433 0.8989 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 14 6 21 10 11 11 18 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009524761 -857.947997545364 16.18922 -14.57608 1.61314 6.20202 -4.60649 1.59552 7.81407 -6.81378 1.00029 2.47962 6.30270 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:.9124,1.2606,1.2341;1.6786,.7327,.7583;.7859,2.1693,.7479;2.3452,-.2086,-.8065;-.4405,2.5857,-2.297;-1.394,2.6874,-2.2069;-1.1156,-.2996,.8748;.076,.7048,1.1091;-.3013,1.635,-2.2196;-1.8404,-.1236,1.4862;2.6953,-.0546,.0784;2.7003,-.9532,.5115;.0296,-2.715,1.8742;-.3334,-3.3643,1.2635;-.3633,-1.8729,1.5843;.6003,3.4453,.0324;1.4722,3.8087,-.1606;.2222,3.1899,-.8445;2.6476,-2.4146,1.2537;1.6988,-2.5507,1.4819;3.0905,-2.3015,2.1006;-1.5799,-.568,-.4926;-2.1582,-1.8392,-.5887;-2.5212,.3824,-.9103;-.4551,-.5124,-1.3316; 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 787.3063124926 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.087e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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:.9124,1.2606,1.2341;1.6786,.7327,.7583;.7859,2.1693,.7479;2.3452,-.2086,-.8065;-.4405,2.5857,-2.297;-1.394,2.6874,-2.2069;-1.1156,-.2996,.8748;.076,.7048,1.1091;-.3013,1.635,-2.2196;-1.8404,-.1236,1.4862;2.6953,-.0546,.0784;2.7003,-.9532,.5115;.0296,-2.715,1.8742;-.3334,-3.3643,1.2635;-.3633,-1.8729,1.5843;.6003,3.4453,.0324;1.4722,3.8087,-.1606;.2222,3.1899,-.8445;2.6476,-2.4146,1.2537;1.6988,-2.5507,1.4819;3.0905,-2.3015,2.1006;-1.5799,-.568,-.4926;-2.1582,-1.8392,-.5887;-2.5212,.3824,-.9103;-.4551,-.5124,-1.3316; 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 1773 GEPOL Volume 1167.5407 GEPOL Surface-area 875.7393 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01962874 787.30631249 -1645.32594123 -2757.90278378 1112.57684255 -0.07275987 -1710.74216527 852.72253653 2.00621198 51.000059565912 51.000059565912 102.000119131824 -54.244276154200 -4.634945027629 -58.879221181829 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 -681.4141 -681.2736 -681.2261 -531.4056 -530.6258 -530.5873 -530.5315 -530.3751 -530.2850 -530.1743 -191.7607 -35.3091 -34.0341 -33.9280 -31.8848 -30.7579 -30.5692 -30.3615 -30.2817 -29.9291 -29.8338 -17.2583 -17.1547 -17.0249 -16.3235 -16.2486 -16.1882 -16.0076 -15.9656 -15.7225 -14.9366 -14.8362 -13.6016 -13.1972 -13.0949 -12.7400 -12.6551 -12.4637 -12.4294 -12.2191 -11.9538 -11.7332 -11.6822 -11.2229 -11.0306 -10.5581 -10.4159 -10.4056 -10.1739 -10.1035 -10.0726 2.9508 3.7152 4.3545 4.7350 4.8153 5.2105 6.2660 6.6549 7.2559 7.6509 8.0594 8.4169 8.6089 8.8066 9.4528 9.8452 10.4474 10.8022 12.4305 13.3799 13.8886 15.2824 21.1292 21.6624 22.6211 22.9817 23.3536 23.5197 23.9240 24.6513 25.0424 25.1173 25.5159 25.5880 26.1499 26.7650 26.8817 27.2856 27.7308 28.1043 28.2933 28.5772 28.9097 29.1969 30.1362 30.6712 30.9722 31.4332 31.6073 31.8878 32.1538 32.2068 32.3832 32.8564 32.9491 33.1040 33.5197 33.6100 33.6639 34.1308 34.8641 35.3337 35.4553 35.9647 36.3877 36.7319 36.8276 37.5349 37.8314 38.2110 39.2597 40.1603 41.1175 41.4777 45.2657 46.2677 46.5166 46.7728 46.8711 47.4281 47.6821 47.8224 47.9385 47.9724 48.1099 48.2057 48.3728 48.4251 48.5065 48.6581 48.7604 48.8879 49.1966 49.2149 49.3444 49.3898 49.6000 50.0696 50.7152 51.1041 51.7920 52.0563 52.5983 53.3121 53.6945 54.2508 55.5761 56.3437 62.3616 65.1960 66.2936 66.3681 67.5629 68.3675 68.6609 68.7960 69.0293 70.8073 72.5040 73.0838 73.5043 74.0533 74.8370 75.0599 76.0177 78.2691 79.4711 84.0301 87.4678 89.0519 89.1527 270.6126 688.0723 689.0026 691.2521 694.4911 695.2033 695.8484 698.4994 890.5445 891.3175 899.1448 -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 -0.911659 0.505469 0.507488 0.471481 -0.873512 0.472531 -0.776795 0.520952 0.471510 0.485901 -0.908486 0.478612 -0.904726 0.464227 0.477530 -0.901128 0.476194 0.477692 -0.912586 0.465694 0.463213 0.691526 -0.410813 -0.413293 -0.417022 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 8.9117 0.4945 0.4925 0.5285 8.8735 0.5275 8.7768 0.4790 0.5285 0.5141 8.9085 0.5214 8.9047 0.5358 0.5225 8.9011 0.5238 0.5223 8.9126 0.5343 0.5368 4.3085 9.4108 9.4133 9.4170 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 -0.9117 0.5055 0.5075 0.4715 -0.8735 0.4725 -0.7768 0.5210 0.4715 0.4859 -0.9085 0.4786 -0.9047 0.4642 0.4775 -0.9011 0.4762 0.4777 -0.9126 0.4657 0.4632 0.6915 -0.4108 -0.4133 -0.4170 1.6736 0.7693 0.7692 0.7658 1.6859 0.7636 1.8859 0.7540 0.7780 0.7451 1.6598 0.7980 1.6478 0.7703 0.7900 1.6702 0.7583 0.7963 1.6378 0.8095 0.7694 3.6830 0.9848 0.9849 0.9787 1.6736 0.7693 0.7692 0.7658 1.6859 0.7636 1.8859 0.7540 0.7780 0.7451 1.6598 0.7980 1.6478 0.7703 0.7900 1.6702 0.7583 0.7963 1.6378 0.8095 0.7694 3.6830 0.9848 0.9849 0.9787 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5167 0.5243 0.5631 0.2505 0.2429 0.7577 0.7592 0.7366 0.1602 0.1851 0.7368 0.1068 0.8129 0.6120 0.1856 0.7682 0.6782 0.1590 0.7583 0.6353 0.6500 0.7707 0.9499 0.9433 0.8978 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 14 6 21 10 11 11 18 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009527592 -857.948085449333 16.23284 -14.62579 1.60705 6.16673 -4.60070 1.56603 7.82088 -6.82882 0.99205 2.45341 6.23608 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:.9125,1.253,1.2377;1.6776,.7254,.7587;.7858,2.1619,.7526;2.361,-.2071,-.8136;-.4316,2.5744,-2.2935;-1.3853,2.6837,-2.2055;-1.1228,-.2937,.8674;.0737,.7011,1.1069;-.2984,1.6234,-2.2048;-1.8458,-.1233,1.4813;2.6999,-.0544,.0782;2.7061,-.9547,.5092;.0341,-2.6935,1.8765;-.3289,-3.3559,1.2777;-.363,-1.8568,1.5728;.5938,3.4383,.0374;1.4655,3.8022,-.1536;.2216,3.18,-.8414;2.6514,-2.4151,1.2502;1.702,-2.5427,1.4828;3.0975,-2.3043,2.0961;-1.5897,-.5634,-.4979;-2.1618,-1.8393,-.5922;-2.5361,.3845,-.9101;-.4674,-.5,-1.3407; 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 787.4545106799 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 2.084e-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 0.009 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:.9125,1.253,1.2377;1.6776,.7254,.7587;.7858,2.1619,.7526;2.361,-.2071,-.8136;-.4316,2.5744,-2.2935;-1.3853,2.6837,-2.2055;-1.1228,-.2937,.8674;.0737,.7011,1.1069;-.2984,1.6234,-2.2048;-1.8458,-.1233,1.4813;2.6999,-.0544,.0782;2.7061,-.9547,.5092;.0341,-2.6935,1.8765;-.3289,-3.3559,1.2777;-.363,-1.8568,1.5728;.5938,3.4383,.0374;1.4655,3.8022,-.1536;.2216,3.18,-.8414;2.6514,-2.4151,1.2502;1.702,-2.5427,1.4828;3.0975,-2.3043,2.0961;-1.5897,-.5634,-.4979;-2.1618,-1.8393,-.5922;-2.5361,.3845,-.9101;-.4674,-.5,-1.3407; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1772 GEPOL Volume 1167.2207 GEPOL Surface-area 875.8271 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.01988443 787.45451068 -1645.47439511 -2758.19075000 1112.71635490 -0.07290602 -1710.72891888 852.70903445 2.00622821 51.000054264446 51.000054264446 102.000108528892 -54.242557211570 -4.634949250303 -58.877506461874 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 -681.4276 -681.2805 -681.2312 -531.4090 -530.6259 -530.5834 -530.5301 -530.3804 -530.2852 -530.1771 -191.7744 -35.3091 -34.0410 -33.9306 -31.8839 -30.7549 -30.5579 -30.3503 -30.2774 -29.9360 -29.8250 -17.2479 -17.1611 -17.0291 -16.3151 -16.2355 -16.1842 -15.9944 -15.9607 -15.7240 -14.9398 -14.8393 -13.6088 -13.1958 -13.0967 -12.7481 -12.6511 -12.4672 -12.4309 -12.2202 -11.9526 -11.7423 -11.6868 -11.2327 -11.0345 -10.5538 -10.4127 -10.4019 -10.1744 -10.1019 -10.0732 2.9519 3.7192 4.3473 4.7442 4.8134 5.2073 6.2733 6.6510 7.2417 7.6420 8.0641 8.4145 8.6169 8.8105 9.4627 9.8421 10.4413 10.8003 12.4287 13.3664 13.8714 15.2559 21.1446 21.6563 22.6185 22.9840 23.3376 23.5322 23.9216 24.6368 25.0196 25.1199 25.5155 25.6127 26.1377 26.7640 26.8794 27.2909 27.7362 28.1088 28.3195 28.5788 28.9121 29.2076 30.1674 30.6769 30.9863 31.4504 31.6124 31.9040 32.1514 32.2207 32.3931 32.8646 32.9423 33.1044 33.5129 33.6071 33.6857 34.1266 34.8374 35.3087 35.4283 35.9507 36.3006 36.7158 36.8094 37.5389 37.8034 38.1823 39.2645 40.2025 41.2295 41.4730 45.2813 46.2234 46.4642 46.7766 46.8632 47.4291 47.6824 47.8441 47.9445 47.9757 48.1139 48.2130 48.3790 48.4295 48.5126 48.6670 48.7695 48.8971 49.1949 49.2162 49.3298 49.3633 49.5790 50.0643 50.7380 51.1076 51.7799 52.0412 52.5955 53.3074 53.6833 54.2448 55.6001 56.3248 62.3451 65.2187 66.2705 66.3701 67.5815 68.3460 68.6519 68.8122 69.0265 70.7969 72.4895 73.0817 73.4815 74.0788 74.8766 75.0775 76.0102 78.2727 79.4521 84.0271 87.4584 89.0232 89.1005 270.5888 688.1170 689.0358 691.2553 694.5458 695.2420 695.8548 698.5168 890.5230 891.2692 899.1255 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 -0.911484 0.505382 0.507147 0.471668 -0.874097 0.472530 -0.776273 0.521050 0.471570 0.486267 -0.908546 0.478660 -0.905282 0.464085 0.477951 -0.901382 0.475941 0.477562 -0.912701 0.465804 0.463161 0.693179 -0.411869 -0.413203 -0.417122 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 8.9115 0.4946 0.4929 0.5283 8.8741 0.5275 8.7763 0.4790 0.5284 0.5137 8.9085 0.5213 8.9053 0.5359 0.5220 8.9014 0.5241 0.5224 8.9127 0.5342 0.5368 4.3068 9.4119 9.4132 9.4171 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 -0.9115 0.5054 0.5071 0.4717 -0.8741 0.4725 -0.7763 0.5210 0.4716 0.4863 -0.9085 0.4787 -0.9053 0.4641 0.4780 -0.9014 0.4759 0.4776 -0.9127 0.4658 0.4632 0.6932 -0.4119 -0.4132 -0.4171 1.6740 0.7693 0.7696 0.7654 1.6855 0.7636 1.8867 0.7536 0.7788 0.7448 1.6596 0.7979 1.6471 0.7704 0.7896 1.6698 0.7585 0.7965 1.6378 0.8094 0.7694 3.6806 0.9836 0.9850 0.9792 1.6740 0.7693 0.7696 0.7654 1.6855 0.7636 1.8867 0.7536 0.7788 0.7448 1.6596 0.7979 1.6471 0.7704 0.7896 1.6698 0.7585 0.7965 1.6378 0.8094 0.7694 3.6806 0.9836 0.9850 0.9792 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5165 0.5249 0.5632 0.2507 0.2429 0.7579 0.7592 0.7347 0.1611 0.1847 0.7364 0.1078 0.8135 0.6114 0.1860 0.7684 0.6768 0.1594 0.7586 0.6347 0.6494 0.7708 0.9486 0.9436 0.8959 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 14 6 21 10 11 11 18 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009538057 -857.948159632604 16.32518 -14.69867 1.62651 6.11499 -4.57953 1.53546 7.86104 -6.85900 1.00204 2.45097 6.22988 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:.9133,1.2393,1.2418;1.6768,.7162,.7542;.781,2.1497,.7615;2.379,-.2045,-.8201;-.418,2.554,-2.2863;-1.3714,2.6738,-2.2058;-1.1335,-.2877,.8575;.0721,.6907,1.1076;-.294,1.6027,-2.1834;-1.8544,-.124,1.4754;2.7065,-.054,.0768;2.7148,-.9563,.5048;.0423,-2.6605,1.8804;-.3218,-3.3379,1.2982;-.3607,-1.8313,1.5612;.5855,3.4273,.0463;1.4572,3.7915,-.1434;.218,3.1657,-.8343;2.6581,-2.4146,1.2445;1.7073,-2.5308,1.4803;3.1069,-2.3071,2.0896;-1.6038,-.5541,-.5063;-2.1692,-1.8341,-.6036;-2.5559,.391,-.9109;-.4845,-.4815,-1.3536; 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 787.9212939576 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 2.084e-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 0.035 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:.9133,1.2393,1.2418;1.6768,.7162,.7542;.781,2.1497,.7615;2.379,-.2045,-.8201;-.418,2.554,-2.2863;-1.3714,2.6738,-2.2058;-1.1335,-.2877,.8575;.0721,.6907,1.1076;-.294,1.6027,-2.1834;-1.8544,-.124,1.4754;2.7065,-.054,.0768;2.7148,-.9563,.5048;.0423,-2.6605,1.8804;-.3218,-3.3379,1.2982;-.3607,-1.8313,1.5612;.5855,3.4273,.0463;1.4572,3.7915,-.1434;.218,3.1657,-.8343;2.6581,-2.4146,1.2445;1.7073,-2.5308,1.4803;3.1069,-2.3071,2.0896;-1.6038,-.5541,-.5063;-2.1692,-1.8341,-.6036;-2.5559,.391,-.9109;-.4845,-.4815,-1.3536; 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 1166.3107 GEPOL Surface-area 875.0935 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02025864 787.92129396 -1645.94155259 -2759.09840265 1113.15685005 -0.07304811 -1710.72120182 852.70094318 2.00623820 51.000046923511 51.000046923511 102.000093847022 -54.241620624155 -4.635138889098 -58.876759513253 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 -681.4472 -681.2895 -681.2341 -531.4106 -530.6219 -530.5777 -530.5247 -530.3941 -530.2785 -530.1790 -191.7904 -35.3152 -34.0534 -33.9334 -31.8832 -30.7509 -30.5534 -30.3476 -30.2692 -29.9448 -29.8173 -17.2397 -17.1658 -17.0391 -16.3017 -16.2337 -16.1824 -15.9884 -15.9563 -15.7306 -14.9452 -14.8470 -13.6178 -13.1994 -13.1017 -12.7599 -12.6474 -12.4746 -12.4339 -12.2182 -11.9517 -11.7533 -11.6919 -11.2434 -11.0417 -10.5502 -10.4093 -10.3959 -10.1775 -10.0990 -10.0742 2.9577 3.7304 4.3432 4.7569 4.8170 5.2085 6.2990 6.6494 7.2298 7.6451 8.0746 8.4185 8.6268 8.8154 9.4829 9.8458 10.4353 10.7769 12.4305 13.3553 13.8499 15.2278 21.1609 21.6430 22.6030 22.9863 23.3179 23.5553 23.9270 24.6217 25.0011 25.1209 25.5170 25.6515 26.1207 26.7626 26.8847 27.3045 27.7534 28.1171 28.3600 28.5748 28.9296 29.2136 30.2243 30.6934 31.0012 31.4835 31.6191 31.9253 32.1456 32.2387 32.4084 32.8756 32.9327 33.1038 33.4953 33.6060 33.7080 34.1300 34.8128 35.2794 35.3954 35.9435 36.2245 36.6966 36.7946 37.5500 37.7866 38.1695 39.2632 40.2451 41.3933 41.4717 45.2798 46.1956 46.4360 46.7805 46.8600 47.4292 47.6802 47.8694 47.9517 47.9793 48.1229 48.2161 48.3872 48.4387 48.5177 48.6803 48.7784 48.9082 49.1837 49.2218 49.3130 49.3669 49.5595 50.0775 50.7520 51.1058 51.7650 52.0457 52.5835 53.2929 53.6646 54.2346 55.6423 56.2994 62.3414 65.2915 66.2402 66.3615 67.6320 68.3235 68.6799 68.8178 69.0290 70.7920 72.5020 73.0837 73.4870 74.1274 74.9175 75.1288 76.0226 78.2862 79.4647 84.0311 87.4316 88.9923 89.0844 270.5735 688.1927 689.0949 691.2639 694.6175 695.2894 695.8735 698.5430 890.4944 891.2267 899.0873 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 -0.911295 0.505311 0.506761 0.471879 -0.875190 0.472422 -0.775658 0.521167 0.471659 0.486872 -0.908502 0.478720 -0.906058 0.463907 0.478481 -0.901762 0.475626 0.477421 -0.912877 0.465978 0.463122 0.694617 -0.412565 -0.412881 -0.417155 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H H O H H B F F F 8.9113 0.4947 0.4932 0.5281 8.8752 0.5276 8.7757 0.4788 0.5283 0.5131 8.9085 0.5213 8.9061 0.5361 0.5215 8.9018 0.5244 0.5226 8.9129 0.5340 0.5369 4.3054 9.4126 9.4129 9.4172 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9113 0.5053 0.5068 0.4719 -0.8752 0.4724 -0.7757 0.5212 0.4717 0.4869 -0.9085 0.4787 -0.9061 0.4639 0.4785 -0.9018 0.4756 0.4774 -0.9129 0.4660 0.4631 0.6946 -0.4126 -0.4129 -0.4172 1.6744 0.7693 0.7700 0.7650 1.6846 0.7637 1.8878 0.7532 0.7802 0.7442 1.6595 0.7978 1.6462 0.7704 0.7893 1.6693 0.7588 0.7966 1.6378 0.8092 0.7695 3.6784 0.9828 0.9855 0.9800 1.6744 0.7693 0.7700 0.7650 1.6846 0.7637 1.8878 0.7532 0.7802 0.7442 1.6595 0.7978 1.6462 0.7704 0.7893 1.6693 0.7588 0.7966 1.6378 0.8092 0.7695 3.6784 0.9828 0.9855 0.9800 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5157 0.5258 0.5637 0.2512 0.2426 0.7581 0.7593 0.7316 0.1622 0.1839 0.7358 0.1091 0.8145 0.6106 0.1866 0.7686 0.6750 0.1600 0.7589 0.6338 0.6485 0.7708 0.9480 0.9442 0.8928 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 14 6 21 10 11 11 18 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009559837 -857.948232563564 16.44985 -14.80769 1.64216 6.01962 -4.52924 1.49038 7.93720 -6.91365 1.02356 2.44245 6.20822 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:.9124,1.2226,1.2455;1.678,.7014,.758;.7823,2.1343,.7683;2.3911,-.2005,-.8246;-.4039,2.5279,-2.278;-1.3568,2.6571,-2.2093;-1.1461,-.284,.8486;.0691,.6788,1.1038;-.2895,1.5766,-2.1614;-1.8655,-.1252,1.47;2.7124,-.0524,.0737;2.7256,-.9567,.4982;.0517,-2.625,1.8845;-.3141,-3.3127,1.3169;-.3561,-1.8022,1.5542;.5747,3.4138,.0568;1.4456,3.7829,-.128;.2166,3.1462,-.8266;2.6648,-2.413,1.2368;1.7133,-2.5145,1.479;3.1197,-2.3095,2.0792;-1.6187,-.5419,-.5154;-2.1801,-1.8232,-.6217;-2.5741,.4028,-.9114;-.5011,-.4603,-1.3652; 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 788.7513712470 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 2.080e-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 0.016 sec Total time needed 0.028 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:.9124,1.2226,1.2455;1.678,.7014,.758;.7823,2.1343,.7683;2.3911,-.2005,-.8246;-.4039,2.5279,-2.278;-1.3568,2.6571,-2.2093;-1.1461,-.284,.8486;.0691,.6788,1.1038;-.2895,1.5766,-2.1614;-1.8655,-.1252,1.47;2.7124,-.0524,.0737;2.7256,-.9567,.4982;.0517,-2.625,1.8845;-.3141,-3.3127,1.3169;-.3561,-1.8022,1.5542;.5747,3.4138,.0568;1.4456,3.7829,-.128;.2166,3.1462,-.8266;2.6648,-2.413,1.2368;1.7133,-2.5145,1.479;3.1197,-2.3095,2.0792;-1.6187,-.5419,-.5154;-2.1801,-1.8232,-.6217;-2.5741,.4028,-.9114;-.5011,-.4603,-1.3652; 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 1164.8503 GEPOL Surface-area 873.3013 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02072398 788.75137125 -1646.77209523 -2760.72148290 1113.94938767 -0.07311287 -1710.72423450 852.70351052 2.00623571 51.000040753644 51.000040753644 102.000081507288 -54.242131796358 -4.635531137523 -58.877662933882 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 -681.4713 -681.2988 -681.2368 -531.4068 -530.6122 -530.5745 -530.5175 -530.4104 -530.2623 -530.1795 -191.8037 -35.3291 -34.0711 -33.9398 -31.8827 -30.7480 -30.5559 -30.3552 -30.2611 -29.9529 -29.8142 -17.2418 -17.1653 -17.0543 -16.2904 -16.2409 -16.1828 -15.9947 -15.9524 -15.7420 -14.9545 -14.8595 -13.6248 -13.2077 -13.1100 -12.7727 -12.6464 -12.4866 -12.4363 -12.2136 -11.9517 -11.7666 -11.6982 -11.2548 -11.0496 -10.5463 -10.4078 -10.3904 -10.1823 -10.0964 -10.0742 2.9681 3.7489 4.3440 4.7720 4.8264 5.2140 6.3406 6.6523 7.2243 7.6652 8.0899 8.4276 8.6346 8.8289 9.5148 9.8450 10.4321 10.7643 12.4295 13.3511 13.8352 15.2101 21.1860 21.6232 22.5888 22.9873 23.2982 23.5692 23.9352 24.6117 24.9887 25.1199 25.5206 25.6977 26.1010 26.7625 26.8913 27.3387 27.7755 28.1382 28.4032 28.5576 28.9499 29.2197 30.2931 30.7049 31.0184 31.5199 31.6445 31.9450 32.1374 32.2492 32.4218 32.8852 32.9348 33.1009 33.4668 33.6052 33.7221 34.1433 34.8023 35.2560 35.3822 35.9384 36.2150 36.6798 36.7986 37.5581 37.7850 38.1846 39.2619 40.2737 41.4579 41.5494 45.2674 46.1904 46.4348 46.7821 46.8601 47.4347 47.6843 47.8833 47.9538 47.9821 48.1271 48.2134 48.3953 48.4478 48.5216 48.6931 48.7858 48.9272 49.1828 49.2378 49.3158 49.3690 49.5549 50.1044 50.7592 51.1012 51.7336 52.0692 52.5785 53.2972 53.6513 54.2265 55.6961 56.2749 62.3457 65.4106 66.2125 66.3640 67.6960 68.3240 68.7259 68.8459 69.0570 70.8066 72.5520 73.0949 73.5297 74.2035 74.9621 75.1837 76.0420 78.3211 79.4800 84.0391 87.4108 88.9873 89.0921 270.5714 688.2902 689.1708 691.2778 694.7023 695.3377 695.8945 698.5759 890.4624 891.2110 899.0566 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 -0.911411 0.505323 0.506238 0.472034 -0.876670 0.472171 -0.775347 0.521603 0.471829 0.487514 -0.908402 0.478855 -0.906757 0.463725 0.478943 -0.902076 0.475358 0.477301 -0.913147 0.466159 0.463087 0.695449 -0.412251 -0.412290 -0.417235 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 8.9114 0.4947 0.4938 0.5280 8.8767 0.5278 8.7753 0.4784 0.5282 0.5125 8.9084 0.5211 8.9068 0.5363 0.5211 8.9021 0.5246 0.5227 8.9131 0.5338 0.5369 4.3046 9.4123 9.4123 9.4172 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 -0.9114 0.5053 0.5062 0.4720 -0.8767 0.4722 -0.7753 0.5216 0.4718 0.4875 -0.9084 0.4789 -0.9068 0.4637 0.4789 -0.9021 0.4754 0.4773 -0.9131 0.4662 0.4631 0.6954 -0.4123 -0.4123 -0.4172 1.6742 0.7693 0.7706 0.7646 1.6833 0.7640 1.8887 0.7524 0.7818 0.7437 1.6597 0.7976 1.6455 0.7704 0.7890 1.6689 0.7590 0.7967 1.6376 0.8089 0.7695 3.6768 0.9831 0.9863 0.9809 1.6742 0.7693 0.7706 0.7646 1.6833 0.7640 1.8887 0.7524 0.7818 0.7437 1.6597 0.7976 1.6455 0.7704 0.7890 1.6689 0.7590 0.7967 1.6376 0.8089 0.7695 3.6768 0.9831 0.9863 0.9809 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.5147 0.5264 0.5637 0.2521 0.2427 0.7582 0.7595 0.7278 0.1632 0.1828 0.7351 0.1105 0.8155 0.6098 0.1872 0.7689 0.6733 0.1607 0.7591 0.6329 0.6476 0.7709 0.9489 0.9450 0.8885 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 14 6 21 10 11 11 18 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009591216 -857.948300245027 16.58887 -14.91873 1.67014 5.89470 -4.45265 1.44204 8.02841 -6.97603 1.05238 2.44466 6.21382 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:.9115,1.2097,1.247;1.6776,.6965,.7505;.7739,2.1241,.7772;2.3977,-.1985,-.8267;-.3925,2.504,-2.2716;-1.3449,2.6402,-2.2166;-1.1558,-.2833,.8446;.0686,.6656,1.1083;-.2868,1.553,-2.1447;-1.8749,-.1257,1.4672;2.7159,-.0512,.0713;2.7324,-.956,.4942;.0597,-2.6005,1.8867;-.3091,-3.2928,1.3291;-.352,-1.7819,1.5525;.5676,3.404,.0647;1.4386,3.7765,-.1149;.217,3.131,-.8205;2.6695,-2.4117,1.2297;1.718,-2.5019,1.4773;3.1305,-2.3111,2.0689;-1.6284,-.5305,-.5215;-2.1891,-1.8098,-.64;-2.5837,.4162,-.9103;-.5101,-.4426,-1.3706; 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 789.6322197810 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 2.084e-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 0.024 sec Total time needed 0.036 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9115,1.2097,1.247;1.6776,.6965,.7505;.7739,2.1241,.7772;2.3977,-.1985,-.8267;-.3925,2.504,-2.2716;-1.3449,2.6402,-2.2166;-1.1558,-.2833,.8446;.0686,.6656,1.1083;-.2868,1.553,-2.1447;-1.8749,-.1257,1.4672;2.7159,-.0512,.0713;2.7324,-.956,.4942;.0597,-2.6005,1.8867;-.3091,-3.2928,1.3291;-.352,-1.7819,1.5525;.5676,3.404,.0647;1.4386,3.7765,-.1149;.217,3.131,-.8205;2.6695,-2.4117,1.2297;1.718,-2.5019,1.4773;3.1305,-2.3111,2.0689;-1.6284,-.5305,-.5215;-2.1891,-1.8098,-.64;-2.5837,.4162,-.9103;-.5101,-.4426,-1.3706; 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 1762 GEPOL Volume 1163.4407 GEPOL Surface-area 871.4418 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02111947 789.63221978 -1647.65333925 -2762.45510212 1114.80176287 -0.07300177 -1710.73467413 852.71355466 2.00622432 51.000036287220 51.000036287220 102.000072574440 -54.243616579943 -4.635958990533 -58.879575570476 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 -681.4922 -681.3060 -681.2402 -531.4010 -530.5993 -530.5701 -530.5138 -530.4209 -530.2464 -530.1768 -191.8109 -35.3459 -34.0882 -33.9493 -31.8822 -30.7441 -30.5634 -30.3665 -30.2547 -29.9567 -29.8162 -17.2500 -17.1618 -17.0681 -16.2874 -16.2535 -16.1817 -16.0058 -15.9561 -15.7537 -14.9650 -14.8728 -13.6284 -13.2178 -13.1176 -12.7836 -12.6458 -12.4986 -12.4385 -12.2073 -11.9517 -11.7772 -11.7036 -11.2640 -11.0538 -10.5454 -10.4074 -10.3850 -10.1849 -10.0952 -10.0737 2.9805 3.7675 4.3473 4.7829 4.8380 5.2215 6.3843 6.6565 7.2250 7.6881 8.1036 8.4391 8.6429 8.8409 9.5475 9.8630 10.4291 10.7333 12.4307 13.3517 13.8310 15.2035 21.2031 21.6096 22.5567 22.9830 23.2894 23.5885 23.9465 24.6019 24.9829 25.1152 25.5270 25.7369 26.0823 26.7596 26.9016 27.3647 27.8012 28.1469 28.4321 28.5410 28.9638 29.2216 30.3541 30.7181 31.0392 31.5361 31.6958 31.9532 32.1308 32.2561 32.4377 32.8916 32.9463 33.0970 33.4387 33.6239 33.7305 34.1565 34.8021 35.2410 35.3753 35.9460 36.2182 36.6605 36.8145 37.5704 37.7973 38.2089 39.2478 40.2717 41.4521 41.6471 45.2548 46.2023 46.4529 46.7826 46.8606 47.4324 47.6865 47.8945 47.9619 47.9807 48.1319 48.2089 48.4045 48.4558 48.5213 48.7026 48.7875 48.9325 49.1765 49.2663 49.3236 49.3744 49.5651 50.1516 50.7633 51.0947 51.7203 52.1020 52.5857 53.2888 53.6438 54.2253 55.7451 56.2644 62.3494 65.5375 66.1921 66.3836 67.7564 68.3470 68.7676 68.8705 69.0882 70.8183 72.6243 73.1081 73.5759 74.2786 74.9712 75.2539 76.0811 78.3638 79.5261 84.0462 87.4056 89.0090 89.1140 270.5880 688.3758 689.2352 691.2951 694.7560 695.3611 695.9255 698.5982 890.4359 891.2227 899.0332 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 -0.911518 0.505397 0.506098 0.472207 -0.878251 0.471805 -0.775436 0.521761 0.472077 0.487865 -0.908221 0.478911 -0.907219 0.463612 0.479222 -0.902228 0.475245 0.477212 -0.913361 0.466366 0.463085 0.695355 -0.410963 -0.411693 -0.417328 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 8.9115 0.4946 0.4939 0.5278 8.8783 0.5282 8.7754 0.4782 0.5279 0.5121 8.9082 0.5211 8.9072 0.5364 0.5208 8.9022 0.5248 0.5228 8.9134 0.5336 0.5369 4.3046 9.4110 9.4117 9.4173 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 -0.9115 0.5054 0.5061 0.4722 -0.8783 0.4718 -0.7754 0.5218 0.4721 0.4879 -0.9082 0.4789 -0.9072 0.4636 0.4792 -0.9022 0.4752 0.4772 -0.9134 0.4664 0.4631 0.6954 -0.4110 -0.4117 -0.4173 1.6741 0.7690 0.7709 0.7643 1.6818 0.7644 1.8890 0.7523 0.7831 0.7434 1.6600 0.7976 1.6450 0.7704 0.7889 1.6686 0.7591 0.7968 1.6375 0.8087 0.7695 3.6766 0.9848 0.9870 0.9817 1.6741 0.7690 0.7709 0.7643 1.6818 0.7644 1.8890 0.7523 0.7831 0.7434 1.6600 0.7976 1.6450 0.7704 0.7889 1.6686 0.7591 0.7968 1.6375 0.8087 0.7695 3.6766 0.9848 0.9870 0.9817 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5135 0.5268 0.5644 0.2529 0.2426 0.7582 0.7598 0.7243 0.1636 0.1819 0.7347 0.1115 0.8161 0.6093 0.1878 0.7691 0.6723 0.1611 0.7592 0.6326 0.6469 0.7709 0.9512 0.9456 0.8845 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 14 6 21 10 11 11 18 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009619099 -857.948343459522 16.67023 -14.99076 1.67946 5.77835 -4.37270 1.40565 8.09689 -7.01861 1.07828 2.44113 6.20487 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:.9094,1.2069,1.2474;1.6776,.6936,.7541;.7754,2.1218,.7782;2.396,-.1945,-.8274;-.3867,2.4932,-2.2711;-1.3388,2.6331,-2.2252;-1.1593,-.2847,.8466;.0668,.6635,1.1078;-.2863,1.5423,-2.1381;-1.8791,-.1247,1.468;2.7147,-.0491,.0703;2.7328,-.9551,.4903;.0633,-2.5961,1.8868;-.3086,-3.2908,1.3346;-.3523,-1.7797,1.5528;.5652,3.4014,.067;1.435,3.7777,-.1105;.2163,3.1272,-.8182;2.6711,-2.4105,1.2258;1.7201,-2.4999,1.4733;3.1333,-2.3108,2.0642;-1.6302,-.5259,-.5216;-2.192,-1.8027,-.6472;-2.5833,.4234,-.9079;-.5094,-.4365,-1.3679; 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 790.0685957232 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 2.079e-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 0.009 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:.9094,1.2069,1.2474;1.6776,.6936,.7541;.7754,2.1218,.7782;2.396,-.1945,-.8274;-.3867,2.4932,-2.2711;-1.3388,2.6331,-2.2252;-1.1593,-.2847,.8466;.0668,.6635,1.1078;-.2863,1.5423,-2.1381;-1.8791,-.1247,1.468;2.7147,-.0491,.0703;2.7328,-.9551,.4903;.0633,-2.5961,1.8868;-.3086,-3.2908,1.3346;-.3523,-1.7797,1.5528;.5652,3.4014,.067;1.435,3.7777,-.1105;.2163,3.1272,-.8182;2.6711,-2.4105,1.2258;1.7201,-2.4999,1.4733;3.1333,-2.3108,2.0642;-1.6302,-.5259,-.5216;-2.192,-1.8027,-.6472;-2.5833,.4234,-.9079;-.5094,-.4365,-1.3679; 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 1762 GEPOL Volume 1162.9352 GEPOL Surface-area 870.6426 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02128666 790.06859572 -1648.08988238 -2763.33314858 1115.24326621 -0.07278169 -1710.74640817 852.72512151 2.00621087 51.000032044997 51.000032044997 102.000064089993 -54.244838781614 -4.636143509546 -58.880982291160 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 -681.5092 -681.3109 -681.2466 -531.3975 -530.5958 -530.5668 -530.5214 -530.4229 -530.2472 -530.1730 -191.8122 -35.3569 -34.0984 -33.9580 -31.8832 -30.7424 -30.5674 -30.3694 -30.2541 -29.9568 -29.8182 -17.2543 -17.1661 -17.0747 -16.2919 -16.2586 -16.1789 -16.0096 -15.9628 -15.7584 -14.9721 -14.8809 -13.6287 -13.2231 -13.1205 -12.7887 -12.6476 -12.5062 -12.4384 -12.2045 -11.9509 -11.7840 -11.7072 -11.2701 -11.0551 -10.5458 -10.4096 -10.3827 -10.1860 -10.0957 -10.0744 2.9850 3.7737 4.3484 4.7864 4.8402 5.2235 6.4031 6.6605 7.2271 7.6905 8.1089 8.4410 8.6454 8.8473 9.5619 9.8656 10.4341 10.7446 12.4243 13.3532 13.8389 15.2099 21.2109 21.5974 22.5526 22.9809 23.2864 23.5920 23.9471 24.6005 24.9811 25.1148 25.5266 25.7432 26.0788 26.7565 26.8997 27.3712 27.8060 28.1495 28.4375 28.5274 28.9621 29.2183 30.3694 30.7141 31.0366 31.5414 31.7206 31.9495 32.1275 32.2516 32.4378 32.8989 32.9458 33.0924 33.4257 33.6279 33.7323 34.1663 34.8132 35.2341 35.3839 35.9499 36.2402 36.6492 36.8262 37.5762 37.8053 38.2055 39.2434 40.2635 41.4416 41.6796 45.2550 46.2023 46.4638 46.7794 46.8624 47.4350 47.6880 47.8949 47.9617 47.9787 48.1318 48.2062 48.4065 48.4600 48.5193 48.7041 48.7841 48.9390 49.1859 49.2832 49.3285 49.3838 49.5815 50.1729 50.7685 51.0957 51.7152 52.1204 52.5900 53.3051 53.6512 54.2262 55.7723 56.2603 62.3439 65.5959 66.1859 66.4054 67.7848 68.3627 68.7735 68.8729 69.0921 70.8311 72.6553 73.1129 73.5832 74.2957 74.9729 75.2919 76.0860 78.3901 79.5528 84.0457 87.4204 89.0196 89.1324 270.5946 688.4105 689.2543 691.2981 694.7651 695.3659 695.9284 698.6057 890.4187 891.2430 899.0398 -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 -0.911796 0.505519 0.506068 0.472304 -0.879081 0.471604 -0.775736 0.521948 0.472163 0.487877 -0.908361 0.479071 -0.907510 0.463625 0.479324 -0.901990 0.475281 0.477171 -0.913394 0.466456 0.463090 0.695232 -0.409763 -0.411434 -0.417669 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 8.9118 0.4945 0.4939 0.5277 8.8791 0.5284 8.7757 0.4781 0.5278 0.5121 8.9084 0.5209 8.9075 0.5364 0.5207 8.9020 0.5247 0.5228 8.9134 0.5335 0.5369 4.3048 9.4098 9.4114 9.4177 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 -0.9118 0.5055 0.5061 0.4723 -0.8791 0.4716 -0.7757 0.5219 0.4722 0.4879 -0.9084 0.4791 -0.9075 0.4636 0.4793 -0.9020 0.4753 0.4772 -0.9134 0.4665 0.4631 0.6952 -0.4098 -0.4114 -0.4177 1.6736 0.7689 0.7709 0.7642 1.6808 0.7646 1.8887 0.7521 0.7836 0.7434 1.6599 0.7975 1.6447 0.7703 0.7889 1.6689 0.7591 0.7969 1.6374 0.8087 0.7695 3.6766 0.9863 0.9873 0.9815 1.6736 0.7689 0.7709 0.7642 1.6808 0.7646 1.8887 0.7521 0.7836 0.7434 1.6599 0.7975 1.6447 0.7703 0.7889 1.6689 0.7591 0.7969 1.6374 0.8087 0.7695 3.6766 0.9863 0.9873 0.9815 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.5131 0.5267 0.5643 0.2532 0.2427 0.7581 0.7600 0.7229 0.1633 0.1817 0.7348 0.1117 0.8157 0.6091 0.1879 0.7692 0.6720 0.1611 0.7592 0.6329 0.6468 0.7708 0.9531 0.9459 0.8823 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 14 6 21 10 11 11 18 12 13 12 14 12 19 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009629241 -857.948362866997 16.67597 -15.00146 1.67451 5.72852 -4.33498 1.39354 8.10233 -7.01943 1.08291 2.43282 6.18374 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:.9094,1.2069,1.2474;1.6776,.6936,.7541;.7754,2.1218,.7782;2.396,-.1945,-.8274;-.3867,2.4932,-2.2711;-1.3388,2.6331,-2.2252;-1.1593,-.2847,.8466;.0668,.6635,1.1078;-.2863,1.5423,-2.1381;-1.8791,-.1247,1.468;2.7147,-.0491,.0703;2.7328,-.9551,.4903;.0633,-2.5961,1.8868;-.3086,-3.2908,1.3346;-.3523,-1.7797,1.5528;.5652,3.4014,.067;1.435,3.7777,-.1105;.2163,3.1272,-.8182;2.6711,-2.4105,1.2258;1.7201,-2.4999,1.4733;3.1333,-2.3108,2.0642;-1.6302,-.5259,-.5216;-2.192,-1.8027,-.6472;-2.5833,.4234,-.9079;-.5094,-.4365,-1.3679; 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 790.0685957232 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 2.079e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.9094,1.2069,1.2474;1.6776,.6936,.7541;.7754,2.1218,.7782;2.396,-.1945,-.8274;-.3867,2.4932,-2.2711;-1.3388,2.6331,-2.2252;-1.1593,-.2847,.8466;.0668,.6635,1.1078;-.2863,1.5423,-2.1381;-1.8791,-.1247,1.468;2.7147,-.0491,.0703;2.7328,-.9551,.4903;.0633,-2.5961,1.8868;-.3086,-3.2908,1.3346;-.3523,-1.7797,1.5528;.5652,3.4014,.067;1.435,3.7777,-.1105;.2163,3.1272,-.8182;2.6711,-2.4105,1.2258;1.7201,-2.4999,1.4733;3.1333,-2.3108,2.0642;-1.6302,-.5259,-.5216;-2.192,-1.8027,-.6472;-2.5833,.4234,-.9079;-.5094,-.4365,-1.3679; 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 1762 GEPOL Volume 1162.9352 GEPOL Surface-area 870.6426 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02124689 790.06859572 -1648.08984261 -2763.33077972 1115.24093711 -0.07278206 -1710.74367104 852.72242415 2.00621401 51.000032043629 51.000032043629 102.000064087259 -54.244766401866 -4.636141275016 -58.880907676882 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 -681.5028 -681.3098 -681.2444 -531.3952 -530.5941 -530.5684 -530.5168 -530.4231 -530.2453 -530.1716 -191.8113 -35.3557 -34.0967 -33.9576 -31.8822 -30.7419 -30.5662 -30.3686 -30.2540 -29.9564 -29.8174 -17.2536 -17.1655 -17.0739 -16.2923 -16.2574 -16.1779 -16.0091 -15.9624 -15.7580 -14.9715 -14.8797 -13.6281 -13.2225 -13.1201 -12.7878 -12.6469 -12.5050 -12.4377 -12.2040 -11.9500 -11.7826 -11.7064 -11.2693 -11.0548 -10.5453 -10.4088 -10.3818 -10.1856 -10.0950 -10.0738 2.9853 3.7740 4.3487 4.7866 4.8405 5.2239 6.4036 6.6608 7.2274 7.6909 8.1093 8.4415 8.6457 8.8475 9.5624 9.8662 10.4348 10.7451 12.4247 13.3538 13.8394 15.2107 21.2113 21.5978 22.5530 22.9812 23.2866 23.5924 23.9474 24.6009 24.9815 25.1151 25.5270 25.7436 26.0793 26.7567 26.9002 27.3714 27.8064 28.1501 28.4380 28.5277 28.9626 29.2185 30.3700 30.7144 31.0374 31.5420 31.7213 31.9498 32.1280 32.2519 32.4380 32.8994 32.9462 33.0927 33.4259 33.6283 33.7328 34.1668 34.8137 35.2343 35.3843 35.9505 36.2408 36.6496 36.8266 37.5768 37.8053 38.2060 39.2440 40.2639 41.4420 41.6804 45.2556 46.2029 46.4644 46.7802 46.8632 47.4357 47.6889 47.8953 47.9619 47.9797 48.1318 48.2071 48.4073 48.4602 48.5198 48.7046 48.7845 48.9395 49.1860 49.2836 49.3293 49.3844 49.5820 50.1735 50.7689 51.0962 51.7157 52.1208 52.5909 53.3055 53.6519 54.2265 55.7727 56.2608 62.3444 65.5967 66.1866 66.4060 67.7853 68.3632 68.7740 68.8732 69.0926 70.8316 72.6563 73.1132 73.5837 74.2960 74.9729 75.2922 76.0868 78.3906 79.5537 84.0461 87.4212 89.0203 89.1334 270.5954 688.4116 689.2558 691.2996 694.7658 695.3660 695.9305 698.6077 890.4226 891.2446 899.0426 -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 -0.911776 0.505508 0.506061 0.472289 -0.879090 0.471588 -0.775768 0.521947 0.472159 0.487879 -0.908302 0.479045 -0.907493 0.463613 0.479319 -0.902021 0.475301 0.477164 -0.913382 0.466445 0.463089 0.695212 -0.409732 -0.411434 -0.417622 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 8.9118 0.4945 0.4939 0.5277 8.8791 0.5284 8.7758 0.4781 0.5278 0.5121 8.9083 0.5210 8.9075 0.5364 0.5207 8.9020 0.5247 0.5228 8.9134 0.5336 0.5369 4.3048 9.4097 9.4114 9.4176 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 -0.9118 0.5055 0.5061 0.4723 -0.8791 0.4716 -0.7758 0.5219 0.4722 0.4879 -0.9083 0.4790 -0.9075 0.4636 0.4793 -0.9020 0.4753 0.4772 -0.9134 0.4664 0.4631 0.6952 -0.4097 -0.4114 -0.4176 1.6736 0.7689 0.7709 0.7643 1.6808 0.7646 1.8886 0.7521 0.7836 0.7434 1.6600 0.7975 1.6447 0.7703 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