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:.3974,1.7432,.9633;1.0103,1.1139,1.5014;.9673,2.1697,.1913;1.2834,-.349,2.8342;1.5215,.7357,-2.6491;1.5626,-.029,-2.0631;-1.4117,.2704,-.1509;-.3296,1.1785,.545;.5609,.8251,-2.855;-2.2991,.5176,.1454;1.9047,.178,2.2685;2.2261,-.4562,1.6068;.1061,-1.2192,3.6775;.5067,-2.0655,3.8875;-.4917,-1.4075,2.9438;1.7245,2.7374,-.8918;2.6445,2.817,-.6087;1.7199,2.0214,-1.5817;-1.1822,.9794,-2.9416;-1.3503,.7891,-2.0052;-1.4745,.1891,-3.4006;-1.1602,-1.1715,-.0569;-1.4479,-1.6528,1.2499;-1.9548,-1.8983,-.9548;.1896,-1.3932,-.3551; 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 794.2325230816 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 1.926e-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 0.012 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:.3974,1.7432,.9633;1.0103,1.1139,1.5014;.9673,2.1697,.1913;1.2834,-.349,2.8342;1.5215,.7357,-2.6491;1.5626,-.029,-2.0631;-1.4117,.2704,-.1509;-.3296,1.1785,.545;.5609,.8251,-2.855;-2.2991,.5176,.1454;1.9047,.178,2.2685;2.2261,-.4562,1.6068;.1061,-1.2192,3.6775;.5067,-2.0655,3.8875;-.4917,-1.4075,2.9438;1.7245,2.7374,-.8918;2.6445,2.817,-.6087;1.7199,2.0214,-1.5817;-1.1822,.9794,-2.9416;-1.3503,.7891,-2.0052;-1.4745,.1891,-3.4006;-1.1602,-1.1715,-.0569;-1.4479,-1.6528,1.2499;-1.9548,-1.8983,-.9548;.1896,-1.3932,-.3551; 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 1155.9302 GEPOL Surface-area 861.5559 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02218102 794.23252308 -1652.25470410 -2771.38066763 1119.12596354 -0.07594231 -1710.68887927 852.66669825 2.00628086 50.999970768475 50.999970768475 101.999941536950 -54.236092922703 -4.634362307554 -58.870455230257 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 -681.5391 -681.4448 -681.2758 -531.4192 -530.6199 -530.5523 -530.5072 -530.4513 -530.2921 -530.2064 -191.9134 -35.3700 -34.1363 -33.9915 -31.9067 -30.7128 -30.5898 -30.4077 -30.1850 -29.9680 -29.8695 -17.2664 -17.1734 -17.1257 -16.3578 -16.3085 -16.1787 -16.0663 -15.8753 -15.6929 -14.9989 -14.8927 -13.5595 -13.1312 -12.9247 -12.7673 -12.6233 -12.5451 -12.5162 -12.3211 -12.2304 -11.7991 -11.7760 -11.3134 -11.1046 -10.5892 -10.4205 -10.3096 -10.1801 -10.1347 -10.0956 2.8949 3.7254 4.2790 4.6995 4.9596 5.3815 6.3610 6.6366 7.4297 7.6810 7.8625 8.2396 8.5655 9.1717 9.2704 9.8231 10.3307 11.0603 12.3599 13.1305 13.6915 15.0539 21.0840 21.7042 22.8147 22.8628 23.5130 23.7442 24.1454 24.3398 24.9388 25.3078 25.8844 26.1509 26.3387 26.5931 26.9194 27.0641 27.5185 27.6521 28.3644 28.5735 28.9082 29.0448 29.9565 30.7204 31.2509 31.3221 31.5246 31.7251 31.9573 32.0948 32.3170 32.5972 32.8841 33.0915 33.3066 33.6323 33.9644 34.1035 34.9552 35.2916 35.8608 36.1373 36.5448 36.5785 37.2940 37.6860 38.0484 38.7958 39.4471 40.0892 41.3897 42.4252 45.1637 46.0312 46.6107 46.8797 46.9241 47.4424 47.7757 47.9107 47.9518 48.0384 48.0853 48.2180 48.3409 48.5140 48.5383 48.6550 48.7672 48.8671 49.0363 49.2139 49.2434 49.4127 49.8534 50.0041 50.3635 50.8621 51.8798 52.1173 53.1142 53.1730 53.9076 54.2697 55.5713 56.5102 62.3089 65.9495 66.3204 67.0731 67.3053 67.7731 68.4160 68.5435 69.1362 70.6185 72.6584 73.2609 73.4656 73.9231 74.3594 74.8172 75.1953 78.2845 79.3635 84.1265 87.3659 88.7989 89.1050 270.4562 688.4124 689.0827 691.6677 694.3173 695.4842 695.5965 698.5265 890.3275 891.0664 898.9993 -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 -0.912754 0.505601 0.507429 0.475877 -0.910441 0.457123 -0.775963 0.523450 0.461848 0.487270 -0.902584 0.471046 -0.887765 0.471480 0.469858 -0.902026 0.477302 0.476562 -0.899706 0.474728 0.464784 0.706917 -0.419794 -0.409687 -0.410555 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 8.9128 0.4944 0.4926 0.5241 8.9104 0.5429 8.7760 0.4766 0.5382 0.5127 8.9026 0.5290 8.8878 0.5285 0.5301 8.9020 0.5227 0.5234 8.8997 0.5253 0.5352 4.2931 9.4198 9.4097 9.4106 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 -0.9128 0.5056 0.5074 0.4759 -0.9104 0.4571 -0.7760 0.5234 0.4618 0.4873 -0.9026 0.4710 -0.8878 0.4715 0.4699 -0.9020 0.4773 0.4766 -0.8997 0.4747 0.4648 0.7069 -0.4198 -0.4097 -0.4106 1.6702 0.7724 0.7672 0.7987 1.6400 0.7838 1.8866 0.7523 0.8121 0.7443 1.6685 0.7656 1.6684 0.7626 0.7913 1.6690 0.7577 0.7998 1.6536 0.7912 0.7692 3.6562 0.9872 0.9858 0.9858 1.6702 0.7724 0.7672 0.7987 1.6400 0.7838 1.8866 0.7523 0.8121 0.7443 1.6685 0.7656 1.6684 0.7626 0.7913 1.6690 0.7577 0.7998 1.6536 0.7912 0.7692 3.6562 0.9872 0.9858 0.9858 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5338 0.5088 0.5570 0.2367 0.2566 0.6317 0.1674 0.7640 0.6589 0.1791 0.1894 0.7359 0.8170 0.1551 0.7597 0.7643 0.7098 0.7571 0.6195 0.6874 0.7693 0.8736 0.9535 0.9257 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009772968 -857.948776779301 10.93431 -9.47208 1.46223 13.03099 -12.77306 0.25793 0.98274 -0.00712 0.97563 1.77665 4.51588 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:.3961,1.7492,.9633;1.0124,1.1163,1.4945;.9615,2.1799,.191;1.2789,-.3501,2.8312;1.522,.7395,-2.647;1.5699,-.0248,-2.0626;-1.405,.2643,-.1532;-.3305,1.1842,.5425;.5616,.8216,-2.8465;-2.2887,.5127,.1443;1.8965,.1797,2.2657;2.2271,-.4503,1.6136;.1048,-1.2242,3.6748;.501,-2.0777,3.8773;-.4987,-1.4044,2.9418;1.7264,2.7355,-.8951;2.6451,2.807,-.6105;1.7172,2.0202,-1.5855;-1.1791,.9802,-2.9399;-1.3534,.7938,-2.0019;-1.4758,.1876,-3.3979;-1.1587,-1.1756,-.0557;-1.4286,-1.6474,1.2547;-1.9672,-1.8986,-.9402;.1886,-1.3954,-.3585; 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 794.9348940737 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 1.929e-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:.3961,1.7492,.9633;1.0124,1.1163,1.4945;.9615,2.1799,.191;1.2789,-.3501,2.8312;1.522,.7395,-2.647;1.5699,-.0248,-2.0626;-1.405,.2643,-.1532;-.3305,1.1842,.5425;.5616,.8216,-2.8465;-2.2887,.5127,.1443;1.8965,.1797,2.2657;2.2271,-.4503,1.6136;.1048,-1.2242,3.6748;.501,-2.0777,3.8773;-.4987,-1.4044,2.9418;1.7264,2.7355,-.8951;2.6451,2.807,-.6105;1.7172,2.0202,-1.5855;-1.1791,.9802,-2.9399;-1.3534,.7938,-2.0019;-1.4758,.1876,-3.3979;-1.1587,-1.1756,-.0557;-1.4286,-1.6474,1.2547;-1.9672,-1.8986,-.9402;.1886,-1.3954,-.3585; 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 1778 GEPOL Volume 1154.5694 GEPOL Surface-area 860.5249 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02269028 794.93489407 -1652.95758436 -2772.77570553 1119.81812117 -0.07562177 -1710.71881594 852.69612565 2.00624673 50.999968622008 50.999968622008 101.999937244016 -54.239908094226 -4.635020337134 -58.874928431360 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 -681.5378 -681.4320 -681.2921 -531.4237 -530.5963 -530.5217 -530.5178 -530.4231 -530.3112 -530.1982 -191.8808 -35.3947 -34.1423 -34.0255 -31.9056 -30.7152 -30.5891 -30.3956 -30.1960 -29.9809 -29.8756 -17.2776 -17.1651 -17.1287 -16.3555 -16.3131 -16.2126 -16.0444 -15.8839 -15.6939 -15.0200 -14.9087 -13.5768 -13.1423 -12.9297 -12.7810 -12.6277 -12.5427 -12.5166 -12.3246 -12.2271 -11.8118 -11.7769 -11.3240 -11.1017 -10.5799 -10.4229 -10.3036 -10.1716 -10.1331 -10.0981 2.9110 3.7338 4.2935 4.7140 4.9800 5.3901 6.3823 6.6416 7.4219 7.6788 7.9005 8.2623 8.5865 9.2169 9.2737 9.8264 10.3490 11.0776 12.3865 13.1488 13.7341 15.0968 21.0725 21.7160 22.8088 22.8469 23.4921 23.7276 24.1526 24.3484 24.9345 25.3060 25.9029 26.1278 26.3399 26.5879 26.9183 27.0723 27.5178 27.6733 28.3715 28.5881 28.9664 29.0648 29.9659 30.7343 31.2579 31.3186 31.5495 31.7350 31.9548 32.1270 32.3524 32.5796 32.9192 33.0963 33.3174 33.6360 33.9661 34.0973 34.9822 35.2880 35.8542 36.1499 36.5694 36.5803 37.3309 37.6661 38.0346 38.8410 39.4287 40.1499 41.3727 42.4054 45.2502 46.1693 46.5400 46.8854 46.9164 47.4683 47.7641 47.9191 47.9521 48.0395 48.0916 48.2115 48.3534 48.5147 48.5441 48.6626 48.7728 48.8974 49.0465 49.2073 49.2834 49.4383 49.8618 49.9884 50.3682 50.8510 51.8790 52.1507 53.1015 53.1907 53.9058 54.2794 55.5534 56.5918 62.4011 66.0152 66.4565 67.1516 67.3585 67.9022 68.4329 68.7295 69.2243 70.6583 72.6507 73.2249 73.3981 74.0249 74.4458 74.9181 75.3376 78.3138 79.3837 84.2152 87.4999 88.9508 89.0517 270.6231 688.4182 689.1027 691.7108 694.3366 695.5276 695.6626 698.5104 890.4196 891.0823 899.0926 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 -0.912746 0.505983 0.507413 0.475857 -0.910097 0.457277 -0.773892 0.522844 0.462046 0.486695 -0.902201 0.471118 -0.888832 0.471384 0.470228 -0.902786 0.476817 0.476650 -0.899881 0.474605 0.464942 0.701506 -0.417510 -0.407819 -0.409602 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 8.9127 0.4940 0.4926 0.5241 8.9101 0.5427 8.7739 0.4772 0.5380 0.5133 8.9022 0.5289 8.8888 0.5286 0.5298 8.9028 0.5232 0.5233 8.8999 0.5254 0.5351 4.2985 9.4175 9.4078 9.4096 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 -0.9127 0.5060 0.5074 0.4759 -0.9101 0.4573 -0.7739 0.5228 0.4620 0.4867 -0.9022 0.4711 -0.8888 0.4714 0.4702 -0.9028 0.4768 0.4767 -0.8999 0.4746 0.4649 0.7015 -0.4175 -0.4078 -0.4096 1.6706 0.7716 0.7675 0.7990 1.6406 0.7835 1.8889 0.7529 0.8121 0.7445 1.6687 0.7653 1.6673 0.7628 0.7913 1.6678 0.7581 0.7998 1.6535 0.7911 0.7691 3.6629 0.9899 0.9883 0.9864 1.6706 0.7716 0.7675 0.7990 1.6406 0.7835 1.8889 0.7529 0.8121 0.7445 1.6687 0.7653 1.6673 0.7628 0.7913 1.6678 0.7581 0.7998 1.6535 0.7911 0.7691 3.6629 0.9899 0.9883 0.9864 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.5329 0.5097 0.5576 0.2368 0.2560 0.6318 0.1677 0.7641 0.6585 0.1804 0.1895 0.7364 0.8187 0.1555 0.7597 0.7644 0.7081 0.7575 0.6182 0.6871 0.7691 0.8749 0.9559 0.9272 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009782528 -857.949013728207 10.91205 -9.46481 1.44724 13.03296 -12.79221 0.24075 0.94855 0.01346 0.96201 1.75440 4.45934 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:.3955,1.7571,.9617;1.0035,1.1186,1.4983;.9684,2.1731,.1882;1.2719,-.3486,2.8296;1.5227,.7433,-2.6456;1.5761,-.0212,-2.0624;-1.3981,.2621,-.1542;-.3315,1.1923,.54;.5618,.8211,-2.84;-2.2804,.511,.1426;1.886,.1856,2.2652;2.2289,-.4408,1.6195;.1014,-1.2323,3.6711;.4929,-2.0921,3.8621;-.5041,-1.4014,2.9357;1.7274,2.7348,-.9005;2.6455,2.8013,-.6151;1.7155,2.0179,-1.5899;-1.1788,.9794,-2.9352;-1.3539,.7919,-1.9965;-1.4778,.1862,-3.393;-1.1545,-1.1767,-.0527;-1.4052,-1.6434,1.261;-1.9781,-1.8963,-.9227;.1885,-1.3997,-.367; 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 795.6381092848 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 1.928e-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:.3955,1.7571,.9617;1.0035,1.1186,1.4983;.9684,2.1731,.1882;1.2719,-.3486,2.8296;1.5227,.7433,-2.6456;1.5761,-.0212,-2.0624;-1.3981,.2621,-.1542;-.3315,1.1923,.54;.5618,.8211,-2.84;-2.2804,.511,.1426;1.886,.1856,2.2652;2.2289,-.4408,1.6195;.1014,-1.2323,3.6711;.4929,-2.0921,3.8621;-.5041,-1.4014,2.9357;1.7274,2.7348,-.9005;2.6455,2.8013,-.6151;1.7155,2.0179,-1.5899;-1.1788,.9794,-2.9352;-1.3539,.7919,-1.9965;-1.4778,.1862,-3.393;-1.1545,-1.1767,-.0527;-1.4052,-1.6434,1.261;-1.9781,-1.8963,-.9227;.1885,-1.3997,-.367; 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 1780 GEPOL Volume 1153.5396 GEPOL Surface-area 859.5532 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02301274 795.63810928 -1653.66112202 -2774.15803700 1120.49691498 -0.07563245 -1710.74226894 852.71925620 2.00621982 50.999966799006 50.999966799006 101.999933598013 -54.242537906836 -4.635597749698 -58.878135656534 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 -681.5499 -681.4273 -681.3034 -531.4195 -530.5847 -530.5287 -530.5077 -530.4186 -530.3086 -530.2073 -191.8680 -35.4191 -34.1521 -34.0511 -31.9048 -30.7175 -30.5881 -30.3899 -30.2007 -29.9911 -29.8799 -17.2883 -17.1545 -17.1213 -16.3626 -16.3114 -16.2369 -16.0302 -15.8891 -15.6899 -15.0394 -14.9229 -13.5927 -13.1531 -12.9340 -12.7957 -12.6322 -12.5477 -12.5222 -12.3278 -12.2278 -11.8211 -11.7779 -11.3319 -11.1054 -10.5796 -10.4277 -10.2955 -10.1712 -10.1303 -10.1031 2.9207 3.7428 4.3019 4.7240 4.9917 5.3921 6.4129 6.6499 7.4249 7.6875 7.9263 8.2799 8.5910 9.2456 9.2918 9.8353 10.3700 11.0807 12.4027 13.1519 13.7572 15.1247 21.0555 21.6866 22.8360 22.8447 23.4754 23.7313 24.1598 24.3599 24.9236 25.2877 25.9064 26.1155 26.3416 26.5805 26.9244 27.0921 27.5505 27.6887 28.3853 28.5977 28.9989 29.0826 29.9663 30.7447 31.2824 31.3165 31.5693 31.7406 31.9480 32.1528 32.3928 32.5670 32.9296 33.0923 33.3310 33.6440 33.9702 34.0976 35.0225 35.3033 35.8425 36.1645 36.5653 36.5989 37.3486 37.6610 38.0255 38.8560 39.4201 40.1936 41.4046 42.3809 45.2782 46.2763 46.5218 46.9002 46.9275 47.4846 47.7617 47.9264 47.9504 48.0349 48.0874 48.2100 48.3561 48.5247 48.5470 48.6760 48.7728 48.9156 49.0608 49.2427 49.3006 49.4627 49.8660 49.9859 50.3399 50.8291 51.8786 52.1827 53.1165 53.1907 53.9038 54.2925 55.5633 56.6503 62.4595 66.0583 66.5585 67.2203 67.4233 67.9536 68.4631 68.8111 69.2843 70.6776 72.6444 73.2457 73.4169 74.1148 74.5178 74.9616 75.4394 78.3431 79.3836 84.2685 87.5549 88.9653 89.1179 270.7299 688.4397 689.1620 691.7553 694.3733 695.5566 695.7257 698.5468 890.4848 891.0963 899.1324 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 -0.912553 0.506456 0.506740 0.476050 -0.909845 0.457642 -0.772886 0.522162 0.462284 0.486673 -0.902186 0.471673 -0.889938 0.470926 0.470588 -0.903562 0.476385 0.476938 -0.900069 0.474691 0.464774 0.697928 -0.415703 -0.406349 -0.408822 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 8.9126 0.4935 0.4933 0.5239 8.9098 0.5424 8.7729 0.4778 0.5377 0.5133 8.9022 0.5283 8.8899 0.5291 0.5294 8.9036 0.5236 0.5231 8.9001 0.5253 0.5352 4.3021 9.4157 9.4063 9.4088 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 -0.9126 0.5065 0.5067 0.4761 -0.9098 0.4576 -0.7729 0.5222 0.4623 0.4867 -0.9022 0.4717 -0.8899 0.4709 0.4706 -0.9036 0.4764 0.4769 -0.9001 0.4747 0.4648 0.6979 -0.4157 -0.4063 -0.4088 1.6708 0.7707 0.7681 0.7991 1.6414 0.7832 1.8901 0.7535 0.8120 0.7444 1.6688 0.7647 1.6663 0.7632 0.7915 1.6667 0.7585 0.7995 1.6533 0.7911 0.7692 3.6672 0.9925 0.9899 0.9870 1.6708 0.7707 0.7681 0.7991 1.6414 0.7832 1.8901 0.7535 0.8120 0.7444 1.6688 0.7647 1.6663 0.7632 0.7915 1.6667 0.7585 0.7995 1.6533 0.7911 0.7692 3.6672 0.9925 0.9899 0.9870 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5318 0.5101 0.5586 0.2372 0.2563 0.6315 0.1680 0.7639 0.6580 0.1818 0.1894 0.7364 0.8194 0.1559 0.7593 0.7649 0.7058 0.7580 0.6165 0.6864 0.7693 0.8750 0.9577 0.9287 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 21 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009797469 -857.949041242711 10.87823 -9.43632 1.44191 13.02021 -12.80757 0.21264 0.90923 0.03697 0.94620 1.73771 4.41690 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:.3936,1.7642,.963;1.0092,1.1269,1.4949;.9588,2.1869,.1879;1.262,-.3476,2.8283;1.5221,.7446,-2.6456;1.5803,-.0207,-2.0639;-1.392,.2624,-.1543;-.329,1.193,.5422;.5602,.8198,-2.8368;-2.275,.5118,.1404;1.8756,.1909,2.2677;2.2316,-.4325,1.6258;.0962,-1.2411,3.6672;.4859,-2.1041,3.8477;-.507,-1.4016,2.9274;1.7309,2.7313,-.9048;2.6488,2.7907,-.6168;1.7154,2.0118,-1.5929;-1.1804,.9773,-2.9294;-1.3529,.7881,-1.9904;-1.4807,.1843,-3.3865;-1.1497,-1.1761,-.0506;-1.3869,-1.6402,1.2661;-1.9836,-1.8941,-.9105;.1899,-1.4029,-.3759; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 796.1356637848 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 1.923e-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 0.024 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:.3936,1.7642,.963;1.0092,1.1269,1.4949;.9588,2.1869,.1879;1.262,-.3476,2.8283;1.5221,.7446,-2.6456;1.5803,-.0207,-2.0639;-1.392,.2624,-.1543;-.329,1.193,.5422;.5602,.8198,-2.8368;-2.275,.5118,.1404;1.8756,.1909,2.2677;2.2316,-.4325,1.6258;.0962,-1.2411,3.6672;.4859,-2.1041,3.8477;-.507,-1.4016,2.9274;1.7309,2.7313,-.9048;2.6488,2.7907,-.6168;1.7154,2.0118,-1.5929;-1.1804,.9773,-2.9294;-1.3529,.7881,-1.9904;-1.4807,.1843,-3.3865;-1.1497,-1.1761,-.0506;-1.3869,-1.6402,1.2661;-1.9836,-1.8941,-.9105;.1899,-1.4029,-.3759; 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 1780 GEPOL Volume 1152.8858 GEPOL Surface-area 858.6450 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 1.3s) Overall time for CPCM initialization 1.3s -858.02326221 796.13566378 -1654.15892599 -2775.13965484 1120.98072884 -0.07551153 -1710.74680140 852.72353919 2.00621505 50.999962296691 50.999962296691 101.999924593383 -54.243041861789 -4.635905618212 -58.878947480001 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 -681.5676 -681.4294 -681.3122 -531.4155 -530.5678 -530.5453 -530.4930 -530.4282 -530.2996 -530.2183 -191.8725 -35.4349 -34.1628 -34.0665 -31.8983 -30.7137 -30.5827 -30.3864 -30.2004 -29.9939 -29.8798 -17.2978 -17.1490 -17.1171 -16.3741 -16.2981 -16.2496 -16.0261 -15.8914 -15.6840 -15.0522 -14.9322 -13.6064 -13.1624 -12.9349 -12.8059 -12.6368 -12.5531 -12.5207 -12.3306 -12.2259 -11.8278 -11.7820 -11.3398 -11.1112 -10.5678 -10.4279 -10.2899 -10.1761 -10.1284 -10.1051 2.9254 3.7521 4.3043 4.7269 4.9991 5.3880 6.4390 6.6519 7.4290 7.7013 7.9376 8.2870 8.5906 9.2637 9.3132 9.8338 10.3776 11.0923 12.3972 13.1380 13.7628 15.1289 21.0414 21.7036 22.8182 22.8344 23.4549 23.7169 24.1561 24.3518 24.9153 25.2873 25.8984 26.1077 26.3414 26.5632 26.9144 27.0985 27.5355 27.6916 28.3837 28.5964 29.0179 29.1014 29.9566 30.7493 31.3027 31.3220 31.5828 31.7432 31.9393 32.1726 32.4280 32.5680 32.9339 33.0844 33.3430 33.6464 33.9748 34.0883 35.0526 35.3276 35.8037 36.1780 36.5734 36.6327 37.3606 37.6602 38.0141 38.8869 39.4153 40.2265 41.3868 42.3569 45.2869 46.3158 46.5186 46.9102 46.9394 47.5026 47.7567 47.9289 47.9514 48.0422 48.0973 48.2052 48.3676 48.5190 48.5456 48.6934 48.7706 48.9032 49.0578 49.2522 49.2955 49.4436 49.8609 49.9808 50.3113 50.8293 51.8809 52.1830 53.1113 53.1993 53.9267 54.3041 55.5793 56.6655 62.4657 66.0663 66.6211 67.2784 67.4751 67.9513 68.4862 68.8457 69.2997 70.6898 72.6362 73.2821 73.4413 74.1649 74.5718 74.9632 75.5449 78.4137 79.3832 84.2766 87.5576 88.9554 89.1413 270.7603 688.4647 689.2062 691.7801 694.3968 695.5848 695.7628 698.5383 890.5020 891.1020 899.1415 -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 -0.912784 0.506729 0.506651 0.476157 -0.909680 0.457996 -0.772854 0.522186 0.462483 0.486939 -0.902267 0.472295 -0.890871 0.470472 0.470947 -0.904587 0.475849 0.476905 -0.900323 0.474914 0.464573 0.697208 -0.414931 -0.405514 -0.408492 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 8.9128 0.4933 0.4933 0.5238 8.9097 0.5420 8.7729 0.4778 0.5375 0.5131 8.9023 0.5277 8.8909 0.5295 0.5291 8.9046 0.5242 0.5231 8.9003 0.5251 0.5354 4.3028 9.4149 9.4055 9.4085 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 -0.9128 0.5067 0.5067 0.4762 -0.9097 0.4580 -0.7729 0.5222 0.4625 0.4869 -0.9023 0.4723 -0.8909 0.4705 0.4709 -0.9046 0.4758 0.4769 -0.9003 0.4749 0.4646 0.6972 -0.4149 -0.4055 -0.4085 1.6711 0.7699 0.7686 0.7992 1.6420 0.7828 1.8904 0.7533 0.8119 0.7441 1.6685 0.7640 1.6654 0.7636 0.7917 1.6651 0.7589 0.7994 1.6531 0.7910 0.7693 3.6679 0.9938 0.9908 0.9873 1.6711 0.7699 0.7686 0.7992 1.6420 0.7828 1.8904 0.7533 0.8119 0.7441 1.6685 0.7640 1.6654 0.7636 0.7917 1.6651 0.7589 0.7994 1.6531 0.7910 0.7693 3.6679 0.9938 0.9908 0.9873 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.5306 0.5116 0.5584 0.2376 0.2553 0.6310 0.1685 0.7636 0.6575 0.1832 0.1894 0.7361 0.1008 0.8189 0.1562 0.7589 0.7654 0.7036 0.7584 0.6151 0.6854 0.7695 0.8739 0.9587 0.9295 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009808493 -857.949044328598 10.84520 -9.40356 1.44163 13.01330 -12.81289 0.20041 0.87939 0.04810 0.92749 1.72589 4.38686 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:.3936,1.7679,.9633;1.0047,1.1287,1.4997;.9625,2.1848,.1883;1.2584,-.3475,2.8289;1.5205,.7441,-2.6463;1.5811,-.0223,-2.0659;-1.3903,.2646,-.1524;-.3295,1.1978,.5422;.558,.8177,-2.8373;-2.2753,.5131,.1389;1.8709,.1958,2.2715;2.2336,-.4246,1.6289;.0938,-1.2461,3.6638;.484,-2.1088,3.8408;-.5069,-1.4042,2.9215;1.7334,2.7299,-.9063;2.6521,2.7858,-.6194;1.7147,2.0109,-1.5957;-1.1823,.9749,-2.9255;-1.3517,.7861,-1.9859;-1.4835,.182,-3.3811;-1.1469,-1.1744,-.0504;-1.3829,-1.639,1.2671;-1.9809,-1.893,-.9097;.1923,-1.4009,-.3786; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 796.3414566288 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 1.923e-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:.3936,1.7679,.9633;1.0047,1.1287,1.4997;.9625,2.1848,.1883;1.2584,-.3475,2.8289;1.5205,.7441,-2.6463;1.5811,-.0223,-2.0659;-1.3903,.2646,-.1524;-.3295,1.1978,.5422;.558,.8177,-2.8373;-2.2753,.5131,.1389;1.8709,.1958,2.2715;2.2336,-.4246,1.6289;.0938,-1.2461,3.6638;.484,-2.1088,3.8408;-.5069,-1.4042,2.9215;1.7334,2.7299,-.9063;2.6521,2.7858,-.6194;1.7147,2.0109,-1.5957;-1.1823,.9749,-2.9255;-1.3517,.7861,-1.9859;-1.4835,.182,-3.3811;-1.1469,-1.1744,-.0504;-1.3829,-1.639,1.2671;-1.9809,-1.893,-.9097;.1923,-1.4009,-.3786; 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 1779 GEPOL Volume 1152.8269 GEPOL Surface-area 858.3178 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -858.02330301 796.34145663 -1654.36475964 -2775.54821887 1121.18345923 -0.07548077 -1710.74315021 852.71984720 2.00621946 50.999961609649 50.999961609649 101.999923219298 -54.242705130987 -4.635963869642 -58.878669000629 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 -681.5894 -681.4291 -681.3171 -531.3950 -530.5575 -530.5463 -530.4897 -530.4360 -530.2963 -530.2225 -191.8783 -35.4374 -34.1688 -34.0688 -31.8900 -30.7114 -30.5779 -30.3858 -30.2015 -29.9893 -29.8769 -17.2991 -17.1424 -17.1111 -16.3811 -16.2864 -16.2498 -16.0297 -15.8914 -15.6828 -15.0553 -14.9334 -13.6072 -13.1630 -12.9358 -12.8084 -12.6377 -12.5562 -12.5196 -12.3300 -12.2232 -11.8291 -11.7846 -11.3442 -11.1133 -10.5629 -10.4263 -10.2911 -10.1776 -10.1284 -10.1030 2.9271 3.7560 4.3036 4.7282 5.0018 5.3849 6.4481 6.6537 7.4350 7.7101 7.9344 8.2867 8.5903 9.2677 9.3230 9.8413 10.3856 11.0867 12.3912 13.1227 13.7562 15.1171 21.0383 21.6901 22.8209 22.8478 23.4511 23.7214 24.1558 24.3515 24.9135 25.2818 25.8918 26.1040 26.3385 26.5597 26.9130 27.1043 27.5440 27.6971 28.3870 28.5922 29.0133 29.1044 29.9580 30.7524 31.3103 31.3229 31.5851 31.7479 31.9379 32.1826 32.4402 32.5734 32.9404 33.0831 33.3491 33.6467 33.9767 34.0911 35.0594 35.3410 35.7860 36.1859 36.5736 36.6284 37.3553 37.6631 38.0088 38.8850 39.4176 40.2428 41.4004 42.3511 45.2763 46.2930 46.5313 46.9127 46.9538 47.5046 47.7606 47.9294 47.9530 48.0412 48.0989 48.2067 48.3691 48.5221 48.5439 48.6947 48.7712 48.8961 49.0632 49.2420 49.2880 49.4373 49.8606 49.9870 50.3084 50.8274 51.8764 52.1862 53.1247 53.1901 53.9315 54.3035 55.5829 56.6602 62.4425 66.0493 66.6364 67.3043 67.4982 67.9292 68.4955 68.8411 69.2998 70.6720 72.6384 73.3199 73.4712 74.1782 74.6022 74.9552 75.5556 78.4437 79.3862 84.2624 87.5384 88.9612 89.1059 270.7447 688.4796 689.2332 691.7922 694.4169 695.5991 695.7718 698.5645 890.4786 891.0976 899.1239 -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 -0.912696 0.506772 0.506472 0.476294 -0.909729 0.458028 -0.773133 0.522032 0.462579 0.487085 -0.902269 0.472492 -0.891090 0.470365 0.470958 -0.904667 0.475705 0.476819 -0.900369 0.474956 0.464516 0.698034 -0.415228 -0.405443 -0.408479 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 8.9127 0.4932 0.4935 0.5237 8.9097 0.5420 8.7731 0.4780 0.5374 0.5129 8.9023 0.5275 8.8911 0.5296 0.5290 8.9047 0.5243 0.5232 8.9004 0.5250 0.5355 4.3020 9.4152 9.4054 9.4085 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 -0.9127 0.5068 0.5065 0.4763 -0.9097 0.4580 -0.7731 0.5220 0.4626 0.4871 -0.9023 0.4725 -0.8911 0.4704 0.4710 -0.9047 0.4757 0.4768 -0.9004 0.4750 0.4645 0.6980 -0.4152 -0.4054 -0.4085 1.6712 0.7697 0.7688 0.7991 1.6420 0.7829 1.8902 0.7534 0.8118 0.7440 1.6687 0.7638 1.6652 0.7637 0.7919 1.6650 0.7591 0.7994 1.6531 0.7910 0.7694 3.6668 0.9937 0.9910 0.9874 1.6712 0.7697 0.7688 0.7991 1.6420 0.7829 1.8902 0.7534 0.8118 0.7440 1.6687 0.7638 1.6652 0.7637 0.7919 1.6650 0.7591 0.7994 1.6531 0.7910 0.7694 3.6668 0.9937 0.9910 0.9874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5300 0.5119 0.5587 0.2380 0.2552 0.6307 0.1686 0.7635 0.6572 0.1834 0.1893 0.7360 0.1012 0.8184 0.1563 0.7587 0.7655 0.7030 0.7585 0.6149 0.6850 0.7696 0.8728 0.9588 0.9295 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009814407 -857.949007588062 10.82463 -9.38132 1.44332 12.99516 -12.80664 0.18852 0.87458 0.04410 0.91868 1.72125 4.37506 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:.3957,1.77,.9649;1.0051,1.1315,1.5054;.9657,2.1827,.189;1.2568,-.3368,2.8358;1.518,.7389,-2.6496;1.5745,-.0272,-2.0684;-1.3903,.2691,-.1492;-.3285,1.2005,.5455;.5553,.8194,-2.8404;-2.2785,.5159,.1372;1.8723,.2004,2.2751;2.2236,-.4241,1.6294;.0947,-1.2505,3.6558;.4865,-2.1103,3.8362;-.5058,-1.4123,2.9149;1.7343,2.727,-.909;2.6524,2.7887,-.6207;1.7204,2.0027,-1.5932;-1.1842,.9711,-2.9205;-1.3533,.784,-1.9809;-1.4849,.1785,-3.3754;-1.144,-1.1709,-.0521;-1.3904,-1.6392,1.264;-1.9691,-1.8916,-.919;.1974,-1.3944,-.3744; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 796.5286371930 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 1.924e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.032 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:.3957,1.77,.9649;1.0051,1.1315,1.5054;.9657,2.1827,.189;1.2568,-.3368,2.8358;1.518,.7389,-2.6496;1.5745,-.0272,-2.0684;-1.3903,.2691,-.1492;-.3285,1.2005,.5455;.5553,.8194,-2.8404;-2.2785,.5159,.1372;1.8723,.2004,2.2751;2.2236,-.4241,1.6294;.0947,-1.2505,3.6558;.4865,-2.1103,3.8362;-.5058,-1.4123,2.9149;1.7343,2.727,-.909;2.6524,2.7887,-.6207;1.7204,2.0027,-1.5932;-1.1842,.9711,-2.9205;-1.3533,.784,-1.9809;-1.4849,.1785,-3.3754;-1.144,-1.1709,-.0521;-1.3904,-1.6392,1.264;-1.9691,-1.8916,-.919;.1974,-1.3944,-.3744; 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 1779 GEPOL Volume 1153.1246 GEPOL Surface-area 857.9535 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02340981 796.52863719 -1654.55204700 -2775.91850353 1121.36645653 -0.07525460 -1710.73644277 852.71303296 2.00622762 50.999961352154 50.999961352154 101.999922704307 -54.241849768856 -4.635901151368 -58.877750920224 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 -681.5754 -681.4427 -681.3181 -531.4052 -530.5635 -530.5626 -530.4841 -530.4432 -530.2918 -530.2164 -191.8953 -35.4314 -34.1692 -34.0639 -31.8923 -30.7154 -30.5780 -30.3893 -30.2061 -29.9856 -29.8726 -17.2963 -17.1456 -17.1135 -16.3831 -16.2844 -16.2508 -16.0361 -15.8936 -15.6853 -15.0502 -14.9325 -13.6045 -13.1596 -12.9445 -12.8051 -12.6410 -12.5610 -12.5226 -12.3246 -12.2231 -11.8248 -11.7900 -11.3445 -11.1129 -10.5659 -10.4289 -10.2896 -10.1810 -10.1261 -10.1018 2.9266 3.7602 4.3026 4.7254 5.0028 5.3893 6.4524 6.6515 7.4439 7.7227 7.9302 8.2859 8.5796 9.2582 9.3261 9.8431 10.3798 11.0828 12.3758 13.1042 13.7490 15.0968 21.0443 21.6700 22.8222 22.8487 23.4588 23.7228 24.1508 24.3499 24.9167 25.2716 25.8925 26.1062 26.3344 26.5610 26.9227 27.0904 27.5466 27.6879 28.4040 28.6001 28.9982 29.0915 29.9559 30.7412 31.3105 31.3233 31.5839 31.7311 31.9461 32.1779 32.4374 32.5811 32.9487 33.0877 33.3569 33.6540 33.9870 34.1079 35.0527 35.3492 35.8128 36.1796 36.5722 36.6153 37.3509 37.6783 38.0194 38.8801 39.4350 40.2445 41.4082 42.3464 45.2518 46.2314 46.5537 46.9020 46.9570 47.5005 47.7486 47.9341 47.9548 48.0379 48.0990 48.2049 48.3657 48.5222 48.5440 48.6835 48.7537 48.8830 49.0565 49.2271 49.2727 49.4224 49.8601 50.0076 50.3237 50.8283 51.8832 52.1758 53.1370 53.1832 53.9327 54.2948 55.5711 56.6234 62.3967 66.0082 66.6139 67.2992 67.4719 67.9004 68.5195 68.8125 69.2982 70.6426 72.6431 73.3401 73.5003 74.1555 74.6032 74.9935 75.5188 78.4500 79.3667 84.2282 87.5035 88.9673 89.0534 270.6843 688.4902 689.2481 691.7716 694.4226 695.5864 695.7546 698.5574 890.4446 891.0975 899.1024 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 -0.912840 0.506847 0.506280 0.476630 -0.909993 0.457920 -0.774069 0.522193 0.462585 0.487303 -0.902170 0.472544 -0.891524 0.470318 0.471227 -0.904657 0.475629 0.476719 -0.900706 0.475269 0.464501 0.700407 -0.416325 -0.405610 -0.408477 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 8.9128 0.4932 0.4937 0.5234 8.9100 0.5421 8.7741 0.4778 0.5374 0.5127 8.9022 0.5275 8.8915 0.5297 0.5288 8.9047 0.5244 0.5233 8.9007 0.5247 0.5355 4.2996 9.4163 9.4056 9.4085 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 -0.9128 0.5068 0.5063 0.4766 -0.9100 0.4579 -0.7741 0.5222 0.4626 0.4873 -0.9022 0.4725 -0.8915 0.4703 0.4712 -0.9047 0.4756 0.4767 -0.9007 0.4753 0.4645 0.7004 -0.4163 -0.4056 -0.4085 1.6709 0.7695 0.7690 0.7987 1.6416 0.7831 1.8892 0.7532 0.8118 0.7439 1.6693 0.7639 1.6647 0.7637 0.7918 1.6649 0.7591 0.7995 1.6529 0.7909 0.7695 3.6637 0.9924 0.9909 0.9878 1.6709 0.7695 0.7690 0.7987 1.6416 0.7831 1.8892 0.7532 0.8118 0.7439 1.6693 0.7639 1.6647 0.7637 0.7918 1.6649 0.7591 0.7995 1.6529 0.7909 0.7695 3.6637 0.9924 0.9909 0.9878 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.5290 0.5124 0.5589 0.2389 0.2549 0.6305 0.1684 0.7633 0.6571 0.1832 0.1889 0.7358 0.1019 0.8171 0.1565 0.7585 0.7655 0.7024 0.7586 0.6151 0.6841 0.7695 0.8709 0.9585 0.9291 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009821507 -857.949079026202 10.79129 -9.36479 1.42650 12.97482 -12.78563 0.18919 0.90195 0.03591 0.93786 1.71763 4.36587 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:.3952,1.7721,.9653;1.0057,1.134,1.506;.9646,2.1847,.1892;1.2541,-.3386,2.8348;1.5173,.7386,-2.6493;1.5762,-.0277,-2.0686;-1.3893,.2693,-.1494;-.3281,1.2014,.5459;.5543,.8165,-2.839;-2.2772,.5157,.1369;1.8688,.2029,2.2775;2.2255,-.4185,1.6322;.0936,-1.2534,3.6546;.4852,-2.115,3.8304;-.5069,-1.411,2.9123;1.7358,2.7261,-.9096;2.6543,2.7835,-.622;1.7182,2.0036,-1.5956;-1.1845,.9705,-2.919;-1.3528,.7841,-1.9789;-1.486,.1775,-3.3732;-1.1427,-1.1704,-.052;-1.3858,-1.6384,1.2647;-1.9702,-1.891,-.9164;.1981,-1.3936,-.3762; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 796.6773766482 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 1.923e-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 0.012 sec Total time needed 0.025 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:.3952,1.7721,.9653;1.0057,1.134,1.506;.9646,2.1847,.1892;1.2541,-.3386,2.8348;1.5173,.7386,-2.6493;1.5762,-.0277,-2.0686;-1.3893,.2693,-.1494;-.3281,1.2014,.5459;.5543,.8165,-2.839;-2.2772,.5157,.1369;1.8688,.2029,2.2775;2.2255,-.4185,1.6322;.0936,-1.2534,3.6546;.4852,-2.115,3.8304;-.5069,-1.411,2.9123;1.7358,2.7261,-.9096;2.6543,2.7835,-.622;1.7182,2.0036,-1.5956;-1.1845,.9705,-2.919;-1.3528,.7841,-1.9789;-1.486,.1775,-3.3732;-1.1427,-1.1704,-.052;-1.3858,-1.6384,1.2647;-1.9702,-1.891,-.9164;.1981,-1.3936,-.3762; 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 1778 GEPOL Volume 1152.9216 GEPOL Surface-area 857.6831 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02346489 796.67737665 -1654.70084154 -2776.21088226 1121.51004072 -0.07524578 -1710.73734817 852.71388328 2.00622669 50.999960083836 50.999960083836 101.999920167672 -54.241966559472 -4.635986260515 -58.877952819987 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 -681.5909 -681.4430 -681.3234 -531.4002 -530.5700 -530.5578 -530.4658 -530.4529 -530.2799 -530.2218 -191.8995 -35.4376 -34.1745 -34.0699 -31.8902 -30.7128 -30.5747 -30.3861 -30.2021 -29.9902 -29.8713 -17.3015 -17.1441 -17.1132 -16.3822 -16.2832 -16.2541 -16.0309 -15.8931 -15.6830 -15.0548 -14.9366 -13.6087 -13.1632 -12.9435 -12.8096 -12.6403 -12.5621 -12.5222 -12.3239 -12.2215 -11.8274 -11.7920 -11.3483 -11.1169 -10.5648 -10.4296 -10.2833 -10.1846 -10.1237 -10.0998 2.9283 3.7627 4.3029 4.7271 5.0057 5.3879 6.4575 6.6518 7.4433 7.7267 7.9339 8.2884 8.5845 9.2653 9.3277 9.8423 10.3854 11.0840 12.3732 13.0979 13.7499 15.0958 21.0405 21.6665 22.8189 22.8517 23.4535 23.7230 24.1511 24.3499 24.9152 25.2717 25.8913 26.1019 26.3334 26.5555 26.9176 27.0975 27.5431 27.6961 28.4014 28.6000 29.0045 29.0962 29.9525 30.7450 31.3127 31.3262 31.5881 31.7400 31.9440 32.1847 32.4453 32.5807 32.9508 33.0840 33.3605 33.6541 33.9881 34.1048 35.0569 35.3569 35.7982 36.1863 36.5702 36.6219 37.3560 37.6741 38.0182 38.8913 39.4346 40.2464 41.4076 42.3443 45.2551 46.2427 46.5443 46.9042 46.9572 47.5041 47.7473 47.9370 47.9552 48.0405 48.1011 48.2057 48.3678 48.5242 48.5436 48.6912 48.7596 48.8825 49.0589 49.2271 49.2739 49.4215 49.8582 50.0087 50.3163 50.8258 51.8833 52.1763 53.1393 53.1858 53.9397 54.2996 55.5739 56.6270 62.3984 66.0113 66.6274 67.3103 67.4915 67.9065 68.5223 68.8301 69.2997 70.6455 72.6398 73.3480 73.5044 74.1809 74.6267 74.9956 75.5405 78.4615 79.3702 84.2304 87.5017 88.9614 89.0592 270.6910 688.4971 689.2653 691.7841 694.4402 695.5995 695.7611 698.5586 890.4443 891.0939 899.1026 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 -0.912783 0.506905 0.506204 0.476685 -0.910081 0.457932 -0.774069 0.522217 0.462629 0.487341 -0.902190 0.472575 -0.891504 0.470292 0.471152 -0.904772 0.475590 0.476630 -0.900664 0.475278 0.464462 0.700215 -0.416279 -0.405463 -0.408301 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 8.9128 0.4931 0.4938 0.5233 8.9101 0.5421 8.7741 0.4778 0.5374 0.5127 8.9022 0.5274 8.8915 0.5297 0.5288 8.9048 0.5244 0.5234 8.9007 0.5247 0.5355 4.2998 9.4163 9.4055 9.4083 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 -0.9128 0.5069 0.5062 0.4767 -0.9101 0.4579 -0.7741 0.5222 0.4626 0.4873 -0.9022 0.4726 -0.8915 0.4703 0.4712 -0.9048 0.4756 0.4766 -0.9007 0.4753 0.4645 0.7002 -0.4163 -0.4055 -0.4083 1.6711 0.7694 0.7692 0.7987 1.6416 0.7831 1.8892 0.7532 0.8118 0.7439 1.6693 0.7638 1.6648 0.7638 0.7920 1.6647 0.7591 0.7996 1.6530 0.7909 0.7695 3.6639 0.9925 0.9911 0.9880 1.6711 0.7694 0.7692 0.7987 1.6416 0.7831 1.8892 0.7532 0.8118 0.7439 1.6693 0.7638 1.6648 0.7637 0.7920 1.6647 0.7591 0.7996 1.6530 0.7909 0.7695 3.6639 0.9925 0.9911 0.9880 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5287 0.5128 0.5590 0.2391 0.2547 0.6302 0.1688 0.7633 0.6569 0.1833 0.1887 0.7357 0.1021 0.8171 0.1566 0.7585 0.7656 0.7020 0.7586 0.6151 0.6839 0.7695 0.8705 0.9587 0.9294 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009825048 -857.949062158519 10.78221 -9.35436 1.42785 12.96728 -12.78329 0.18399 0.89334 0.03622 0.92955 1.71368 4.35582 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:.3952,1.7754,.9662;1.0036,1.1368,1.5093;.9661,2.1843,.19;1.2513,-.3427,2.8339;1.5153,.7352,-2.6496;1.5736,-.0321,-2.0704;-1.3894,.27,-.1477;-.3293,1.206,.5469;.5523,.8143,-2.8375;-2.2782,.5145,.1355;1.8645,.2065,2.2818;2.2265,-.4102,1.6348;.0912,-1.2558,3.651;.4875,-2.1155,3.8283;-.504,-1.4162,2.9048;1.7381,2.723,-.9111;2.6572,2.7809,-.6261;1.7183,2.0017,-1.5978;-1.1855,.9712,-2.9172;-1.3496,.7859,-1.9758;-1.4882,.1767,-3.3692;-1.1411,-1.1691,-.0518;-1.3873,-1.6404,1.2629;-1.9655,-1.8886,-.9197;.201,-1.3889,-.371; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 796.9106569101 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 1.925e-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 0.009 sec Total time needed 0.021 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:.3952,1.7754,.9662;1.0036,1.1368,1.5093;.9661,2.1843,.19;1.2513,-.3427,2.8339;1.5153,.7352,-2.6496;1.5736,-.0321,-2.0704;-1.3894,.27,-.1477;-.3293,1.206,.5469;.5523,.8143,-2.8375;-2.2782,.5145,.1355;1.8645,.2065,2.2818;2.2265,-.4102,1.6348;.0912,-1.2558,3.651;.4875,-2.1155,3.8283;-.504,-1.4162,2.9048;1.7381,2.723,-.9111;2.6572,2.7809,-.6261;1.7183,2.0017,-1.5978;-1.1855,.9712,-2.9172;-1.3496,.7859,-1.9758;-1.4882,.1767,-3.3692;-1.1411,-1.1691,-.0518;-1.3873,-1.6404,1.2629;-1.9655,-1.8886,-.9197;.201,-1.3889,-.371; 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 1776 GEPOL Volume 1152.7847 GEPOL Surface-area 857.3726 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02354157 796.91065691 -1654.93419848 -2776.67300524 1121.73880676 -0.07523059 -1710.73953239 852.71599083 2.00622429 50.999959131415 50.999959131415 101.999918262830 -54.242189840459 -4.636074758200 -58.878264598658 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 -681.5831 -681.4470 -681.3232 -531.4081 -530.5624 -530.5553 -530.4833 -530.4437 -530.2894 -530.2152 -191.8961 -35.4409 -34.1758 -34.0733 -31.8923 -30.7139 -30.5755 -30.3855 -30.2011 -29.9917 -29.8696 -17.3035 -17.1455 -17.1173 -16.3841 -16.2872 -16.2496 -16.0301 -15.8884 -15.6832 -15.0562 -14.9395 -13.6109 -13.1624 -12.9442 -12.8115 -12.6405 -12.5631 -12.5236 -12.3253 -12.2234 -11.8289 -11.7930 -11.3492 -11.1165 -10.5635 -10.4289 -10.2882 -10.1826 -10.1228 -10.0991 2.9298 3.7626 4.3050 4.7284 5.0074 5.3868 6.4593 6.6498 7.4457 7.7289 7.9362 8.2959 8.5937 9.2714 9.3354 9.8438 10.3901 11.0827 12.3773 13.1035 13.7618 15.1036 21.0418 21.6522 22.8155 22.8583 23.4487 23.7264 24.1542 24.3498 24.9133 25.2695 25.8880 26.0982 26.3351 26.5490 26.9146 27.1084 27.5433 27.7068 28.3981 28.5935 29.0069 29.0970 29.9596 30.7483 31.3020 31.3310 31.5843 31.7537 31.9445 32.1965 32.4499 32.5856 32.9609 33.0879 33.3630 33.6548 33.9826 34.1104 35.0481 35.3670 35.7923 36.1864 36.5646 36.6149 37.3654 37.6781 38.0217 38.8962 39.4480 40.2617 41.4155 42.3526 45.2598 46.2601 46.5370 46.9012 46.9550 47.5032 47.7512 47.9365 47.9541 48.0427 48.1023 48.2073 48.3691 48.5254 48.5449 48.6906 48.7666 48.8881 49.0625 49.2346 49.2795 49.4293 49.8589 50.0087 50.3235 50.8246 51.8800 52.1803 53.1474 53.1852 53.9395 54.3078 55.5785 56.6278 62.4140 66.0263 66.6394 67.3355 67.5278 67.9240 68.5224 68.8531 69.3127 70.6497 72.6451 73.3506 73.4910 74.2031 74.6456 75.0071 75.5515 78.4570 79.3662 84.2478 87.5181 88.9588 89.0858 270.7088 688.5003 689.2782 691.7941 694.4590 695.6228 695.7691 698.5470 890.4619 891.0967 899.1151 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 -0.912654 0.507060 0.506242 0.476642 -0.910173 0.457858 -0.773759 0.522144 0.462536 0.487273 -0.902133 0.472520 -0.891886 0.470375 0.471504 -0.904993 0.475495 0.476633 -0.900820 0.475387 0.464492 0.699543 -0.416031 -0.405212 -0.408046 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 8.9127 0.4929 0.4938 0.5234 8.9102 0.5421 8.7738 0.4779 0.5375 0.5127 8.9021 0.5275 8.8919 0.5296 0.5285 8.9050 0.5245 0.5234 8.9008 0.5246 0.5355 4.3005 9.4160 9.4052 9.4080 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 -0.9127 0.5071 0.5062 0.4766 -0.9102 0.4579 -0.7738 0.5221 0.4625 0.4873 -0.9021 0.4725 -0.8919 0.4704 0.4715 -0.9050 0.4755 0.4766 -0.9008 0.4754 0.4645 0.6995 -0.4160 -0.4052 -0.4080 1.6714 0.7691 0.7692 0.7988 1.6414 0.7832 1.8895 0.7532 0.8119 0.7439 1.6693 0.7638 1.6647 0.7637 0.7918 1.6642 0.7592 0.7996 1.6529 0.7909 0.7695 3.6646 0.9929 0.9914 0.9883 1.6714 0.7691 0.7692 0.7988 1.6414 0.7832 1.8895 0.7532 0.8119 0.7439 1.6693 0.7638 1.6647 0.7637 0.7918 1.6642 0.7592 0.7996 1.6529 0.7909 0.7695 3.6646 0.9929 0.9914 0.9883 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.5280 0.5133 0.5595 0.2396 0.2541 0.6296 0.1695 0.7633 0.6567 0.1832 0.1883 0.7358 0.1024 0.8175 0.1569 0.7586 0.7655 0.7011 0.7587 0.6153 0.6835 0.7695 0.8702 0.9590 0.9295 0 1 0 2 0 7 1 10 2 15 3 10 3 12 4 5 4 8 4 17 6 7 6 9 6 19 6 21 8 18 10 11 12 13 12 14 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.009830261 -857.949063419608 10.77468 -9.33885 1.43582 12.95110 -12.77513 0.17597 0.88702 0.03891 0.92594 1.71753 4.36562 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:.3952,1.7754,.9662;1.0036,1.1368,1.5093;.9661,2.1843,.19;1.2513,-.3427,2.8339;1.5153,.7352,-2.6496;1.5736,-.0321,-2.0704;-1.3894,.27,-.1477;-.3293,1.206,.5469;.5523,.8143,-2.8375;-2.2782,.5145,.1355;1.8645,.2065,2.2818;2.2265,-.4102,1.6348;.0912,-1.2558,3.651;.4875,-2.1155,3.8283;-.504,-1.4162,2.9048;1.7381,2.723,-.9111;2.6572,2.7809,-.6261;1.7183,2.0017,-1.5978;-1.1855,.9712,-2.9172;-1.3496,.7859,-1.9758;-1.4882,.1767,-3.3692;-1.1411,-1.1691,-.0518;-1.3873,-1.6404,1.2629;-1.9655,-1.8886,-.9197;.201,-1.3889,-.371; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 796.9106569101 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 1.925e-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:.3952,1.7754,.9662;1.0036,1.1368,1.5093;.9661,2.1843,.19;1.2513,-.3427,2.8339;1.5153,.7352,-2.6496;1.5736,-.0321,-2.0704;-1.3894,.27,-.1477;-.3293,1.206,.5469;.5523,.8143,-2.8375;-2.2782,.5145,.1355;1.8645,.2065,2.2818;2.2265,-.4102,1.6348;.0912,-1.2558,3.651;.4875,-2.1155,3.8283;-.504,-1.4162,2.9048;1.7381,2.723,-.9111;2.6572,2.7809,-.6261;1.7183,2.0017,-1.5978;-1.1855,.9712,-2.9172;-1.3496,.7859,-1.9758;-1.4882,.1767,-3.3692;-1.1411,-1.1691,-.0518;-1.3873,-1.6404,1.2629;-1.9655,-1.8886,-.9197;.201,-1.3889,-.371; 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 1776 GEPOL Volume 1152.7847 GEPOL Surface-area 857.3726 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02358309 796.91065691 -1654.93424000 -2776.67279694 1121.73855694 -0.07522126 -1710.73970214 852.71611905 2.00622419 50.999959164799 50.999959164799 101.999918329597 -54.242169527123 -4.636074007189 -58.878243534312 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 -681.5865 -681.4429 -681.3235 -531.4046 -530.5711 -530.5505 -530.4824 -530.4421 -530.2918 -530.2160 -191.8940 -35.4408 -34.1756 -34.0733 -31.8918 -30.7148 -30.5749 -30.3855 -30.2024 -29.9908 -29.8696 -17.3030 -17.1447 -17.1172 -16.3845 -16.2856 -16.2515 -16.0308 -15.8884 -15.6832 -15.0564 -14.9389 -13.6110 -13.1625 -12.9448 -12.8118 -12.6408 -12.5629 -12.5235 -12.3256 -12.2231 -11.8290 -11.7923 -11.3492 -11.1162 -10.5634 -10.4298 -10.2883 -10.1821 -10.1233 -10.0991 2.9298 3.7624 4.3053 4.7286 5.0074 5.3865 6.4592 6.6499 7.4457 7.7287 7.9364 8.2963 8.5925 9.2717 9.3352 9.8438 10.3902 11.0829 12.3782 13.1040 13.7625 15.1046 21.0418 21.6517 22.8158 22.8585 23.4480 23.7265 24.1543 24.3497 24.9138 25.2696 25.8878 26.0980 26.3353 26.5480 26.9146 27.1084 27.5433 27.7070 28.3978 28.5931 29.0076 29.0972 29.9596 30.7484 31.3013 31.3309 31.5837 31.7532 31.9444 32.1971 32.4502 32.5854 32.9610 33.0881 33.3633 33.6546 33.9824 34.1098 35.0480 35.3665 35.7925 36.1864 36.5646 36.6147 37.3653 37.6782 38.0220 38.8962 39.4480 40.2622 41.4158 42.3525 45.2600 46.2603 46.5372 46.9015 46.9554 47.5035 47.7495 47.9367 47.9544 48.0429 48.1020 48.2063 48.3692 48.5249 48.5450 48.6903 48.7664 48.8884 49.0616 49.2345 49.2795 49.4302 49.8590 50.0082 50.3239 50.8250 51.8798 52.1803 53.1471 53.1849 53.9399 54.3077 55.5786 56.6281 62.4149 66.0267 66.6399 67.3356 67.5275 67.9246 68.5223 68.8518 69.3139 70.6505 72.6455 73.3502 73.4907 74.2034 74.6458 75.0057 75.5522 78.4569 79.3664 84.2487 87.5183 88.9599 89.0861 270.7106 688.4999 689.2760 691.7956 694.4577 695.6223 695.7690 698.5488 890.4614 891.0969 899.1156 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 -0.912576 0.507084 0.506208 0.476675 -0.910205 0.457857 -0.773742 0.522104 0.462541 0.487278 -0.902266 0.472573 -0.891875 0.470360 0.471533 -0.904946 0.475455 0.476631 -0.900857 0.475408 0.464490 0.699602 -0.416081 -0.405227 -0.408021 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 8.9126 0.4929 0.4938 0.5233 8.9102 0.5421 8.7737 0.4779 0.5375 0.5127 8.9023 0.5274 8.8919 0.5296 0.5285 8.9049 0.5245 0.5234 8.9009 0.5246 0.5355 4.3004 9.4161 9.4052 9.4080 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 -0.9126 0.5071 0.5062 0.4767 -0.9102 0.4579 -0.7737 0.5221 0.4625 0.4873 -0.9023 0.4726 -0.8919 0.4704 0.4715 -0.9049 0.4755 0.4766 -0.9009 0.4754 0.4645 0.6996 -0.4161 -0.4052 -0.4080 1.6715 0.7691 0.7692 0.7988 1.6413 0.7832 1.8896 0.7533 0.8119 0.7439 1.6691 0.7638 1.6647 0.7637 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