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:1.1606,1.525,1.1699;1.2636,.813,1.9243;1.8735,1.3601,.4324;-1.6278,-.6821,2.7314;.1248,-.9843,-3.6357;-.3232,-.7613,-4.4572;-.9795,.8758,-.0612;.2661,1.3307,.7216;-.5895,-1.1053,-3.0026;-1.783,1.3784,.1095;-1.2614,-.5339,3.6146;-1.3571,-1.3813,4.0585;1.3212,-.196,2.9871;.3827,-.346,3.2639;1.5933,-1.0184,2.5693;2.756,1.1499,-.7394;3.0009,.2174,-.7351;2.1099,1.2415,-1.4937;.8713,1.4504,-2.5847;.6803,.5806,-2.9987;.1405,1.5684,-1.9667;-1.1933,-.5566,-.1927;-1.8511,-.8729,-1.4044;.0512,-1.1832,-.1707;-1.9949,-1.0614,.8558; 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 799.3913218279 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 2.049e-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 0.019 sec Total time needed 0.031 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:1.1606,1.525,1.1699;1.2636,.813,1.9243;1.8735,1.3601,.4324;-1.6278,-.6821,2.7314;.1248,-.9843,-3.6357;-.3232,-.7613,-4.4572;-.9795,.8758,-.0612;.2661,1.3307,.7216;-.5895,-1.1053,-3.0026;-1.783,1.3784,.1095;-1.2614,-.5339,3.6146;-1.3571,-1.3813,4.0585;1.3212,-.196,2.9871;.3827,-.346,3.2639;1.5933,-1.0184,2.5693;2.756,1.1499,-.7394;3.0009,.2174,-.7351;2.1099,1.2415,-1.4937;.8713,1.4504,-2.5847;.6803,.5806,-2.9987;.1405,1.5684,-1.9667;-1.1933,-.5566,-.1927;-1.8511,-.8729,-1.4044;.0512,-1.1832,-.1707;-1.9949,-1.0614,.8558; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1769 GEPOL Volume 1152.0821 GEPOL Surface-area 854.0706 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -858.02110785 799.39132183 -1657.41242967 -2782.18257919 1124.77014952 -0.07137291 -1710.74145048 852.72034264 2.00621630 51.000088716749 51.000088716749 102.000177433498 -54.241851005063 -4.635254250908 -58.877105255971 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 -681.5829 -681.4742 -681.3883 -531.3819 -530.6077 -530.5098 -530.5036 -530.4118 -530.2994 -530.1884 -191.8860 -35.4515 -34.1758 -34.0967 -31.8687 -30.7333 -30.5778 -30.3865 -30.2364 -30.0270 -29.8428 -17.2718 -17.1979 -17.0362 -16.3552 -16.3249 -16.2254 -16.1272 -15.8496 -15.7002 -15.0945 -14.9194 -13.6290 -13.1025 -12.9223 -12.8196 -12.6903 -12.5746 -12.5262 -12.4217 -12.2138 -11.8306 -11.7718 -11.3784 -11.0898 -10.5520 -10.3873 -10.3236 -10.2445 -10.1315 -10.0335 2.9929 3.6962 4.3415 4.4768 5.1406 5.8024 6.2653 6.5830 6.9773 7.4840 8.1018 8.1703 8.7989 9.2287 9.6332 9.7889 10.3978 10.8756 12.6893 13.4223 13.8207 15.1868 20.6064 21.6060 22.5649 23.1720 23.5258 24.0333 24.1596 24.7703 25.0502 25.5738 25.8585 26.1229 26.3837 26.5255 26.7897 26.9707 27.4533 27.6527 28.0309 28.3073 29.0181 29.6381 30.0824 30.3878 30.9795 31.4378 31.4481 31.8112 31.9265 32.3110 32.3966 32.8365 32.9953 33.1804 33.2780 33.5346 33.8067 34.0540 34.8841 35.0078 35.4596 35.7917 36.2128 36.8420 37.1292 37.5589 37.9342 38.6523 39.8483 40.5458 41.2311 42.6830 45.0515 46.2282 46.4995 46.9040 47.1259 47.5726 47.8288 47.9005 48.0114 48.0520 48.1194 48.2583 48.3312 48.4906 48.6882 48.7695 48.9349 49.0256 49.0874 49.1093 49.2954 49.6035 49.9037 50.1883 50.4622 51.5054 51.6994 52.1766 53.0006 53.2861 53.7633 54.3387 55.0673 56.9834 62.7320 66.0699 66.4122 66.5608 67.1115 67.7651 68.3628 68.8542 69.0461 70.9034 72.7822 73.3373 73.4538 74.3309 74.4994 74.7862 75.4428 78.6908 78.8374 84.1308 87.5118 88.9121 89.2812 270.6630 688.0885 689.2991 692.1145 693.3059 695.7832 695.9598 698.5375 890.5875 890.9523 898.8412 -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 -0.909345 0.508511 0.502501 0.474627 -0.889342 0.468424 -0.769499 0.519415 0.468977 0.484629 -0.890883 0.471192 -0.900924 0.478269 0.474891 -0.904738 0.472499 0.475107 -0.915672 0.461798 0.459420 0.702257 -0.417629 -0.409388 -0.415095 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 8.9093 0.4915 0.4975 0.5254 8.8893 0.5316 8.7695 0.4806 0.5310 0.5154 8.8909 0.5288 8.9009 0.5217 0.5251 8.9047 0.5275 0.5249 8.9157 0.5382 0.5406 4.2977 9.4176 9.4094 9.4151 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 -0.9093 0.5085 0.5025 0.4746 -0.8893 0.4684 -0.7695 0.5194 0.4690 0.4846 -0.8909 0.4712 -0.9009 0.4783 0.4749 -0.9047 0.4725 0.4751 -0.9157 0.4618 0.4594 0.7023 -0.4176 -0.4094 -0.4151 1.6779 0.7665 0.7738 0.7861 1.6581 0.7658 1.8805 0.7542 0.7877 0.7473 1.6649 0.7630 1.6716 0.7969 0.7609 1.6647 0.7624 0.8003 1.6381 0.8123 0.7906 3.6607 0.9854 0.9849 0.9936 1.6779 0.7665 0.7738 0.7861 1.6581 0.7658 1.8805 0.7542 0.7877 0.7473 1.6649 0.7630 1.6716 0.7969 0.7609 1.6647 0.7624 0.8003 1.6381 0.8123 0.7906 3.6607 0.9854 0.9849 0.9936 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5213 0.5277 0.5568 0.2438 0.2450 0.7036 0.7674 0.7175 0.1466 0.1925 0.7376 0.8634 0.7647 0.1674 0.6293 0.7575 0.7606 0.6214 0.1783 0.6670 0.7422 0.8854 0.9409 0.8789 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 19 6 7 6 9 6 21 10 11 10 13 12 13 12 14 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009819423 -857.946477426706 10.53162 -10.72795 -0.19633 6.82812 -7.31889 -0.49077 2.03738 -1.36313 0.67425 0.85675 2.17769 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:1.1594,1.5273,1.1738;1.2625,.8117,1.9235;1.8723,1.3651,.4361;-1.6245,-.6797,2.7334;.1204,-.981,-3.6442;-.3338,-.7524,-4.4615;-.9771,.8759,-.0677;.2659,1.3337,.7239;-.5916,-1.1131,-3.0062;-1.7827,1.3753,.1042;-1.2639,-.533,3.6188;-1.357,-1.3842,4.0589;1.3202,-.1954,2.991;.3795,-.3383,3.2678;1.5851,-1.0213,2.5704;2.7534,1.1424,-.7362;2.9952,.2091,-.7281;2.1095,1.233,-1.4909;.8735,1.4507,-2.5865;.6749,.5846,-3.0037;.1398,1.5775,-1.9721;-1.1845,-.5578,-.1938;-1.8431,-.8821,-1.4018;.0632,-1.1786,-.1736;-1.9814,-1.0611,.8598; 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 799.4231374059 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 2.052e-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 0.026 sec Total time needed 0.039 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:1.1594,1.5273,1.1738;1.2625,.8117,1.9235;1.8723,1.3651,.4361;-1.6245,-.6797,2.7334;.1204,-.981,-3.6442;-.3338,-.7524,-4.4615;-.9771,.8759,-.0677;.2659,1.3337,.7239;-.5916,-1.1131,-3.0062;-1.7827,1.3753,.1042;-1.2639,-.533,3.6188;-1.357,-1.3842,4.0589;1.3202,-.1954,2.991;.3795,-.3383,3.2678;1.5851,-1.0213,2.5704;2.7534,1.1424,-.7362;2.9952,.2091,-.7281;2.1095,1.233,-1.4909;.8735,1.4507,-2.5865;.6749,.5846,-3.0037;.1398,1.5775,-1.9721;-1.1845,-.5578,-.1938;-1.8431,-.8821,-1.4018;.0632,-1.1786,-.1736;-1.9814,-1.0611,.8598; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1769 GEPOL Volume 1152.0763 GEPOL Surface-area 854.0689 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02120453 799.42313741 -1657.44434193 -2782.25362334 1124.80928140 -0.07132718 -1710.72908594 852.70788141 2.00623112 51.000084015649 51.000084015649 102.000168031298 -54.240004250929 -4.635047679632 -58.875051930561 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 -681.5846 -681.4772 -681.3880 -531.3961 -530.6120 -530.5130 -530.5008 -530.4268 -530.2971 -530.1882 -191.8845 -35.4529 -34.1760 -34.1012 -31.8818 -30.7215 -30.5673 -30.3765 -30.2246 -30.0206 -29.8382 -17.2716 -17.2021 -17.0383 -16.3445 -16.3091 -16.2277 -16.1109 -15.8462 -15.6956 -15.0976 -14.9202 -13.6268 -13.1027 -12.9191 -12.8215 -12.6916 -12.5811 -12.5244 -12.4236 -12.2103 -11.8306 -11.7721 -11.3795 -11.0889 -10.5510 -10.3864 -10.3208 -10.2404 -10.1308 -10.0323 2.9875 3.6867 4.3381 4.4684 5.1322 5.7923 6.2561 6.5728 6.9624 7.4892 8.0900 8.1722 8.7862 9.2208 9.6202 9.7807 10.3860 10.8640 12.6834 13.4198 13.8125 15.1815 20.6069 21.6055 22.5815 23.1728 23.5207 24.0224 24.1551 24.7634 25.0466 25.5735 25.8528 26.1165 26.3595 26.5204 26.7874 26.9752 27.4447 27.6518 28.0519 28.2893 29.0236 29.6437 30.0690 30.3799 30.9698 31.4247 31.4441 31.7894 31.9208 32.2884 32.3894 32.8683 32.9940 33.1782 33.2797 33.5376 33.8183 34.0530 34.8928 35.0258 35.4462 35.8027 36.2079 36.8556 37.1249 37.5709 37.9364 38.6468 39.8379 40.5251 41.1807 42.6880 45.0581 46.2097 46.5036 46.8963 47.1105 47.5776 47.8310 47.9118 48.0145 48.0565 48.1295 48.2545 48.3343 48.4954 48.6904 48.7701 48.9222 49.0221 49.0815 49.1014 49.2981 49.5988 49.8846 50.1862 50.4519 51.4886 51.7009 52.1869 53.0101 53.2984 53.7609 54.3356 55.0747 56.9922 62.7326 66.0700 66.4143 66.5221 67.0906 67.7623 68.3617 68.7869 69.0384 70.8872 72.7344 73.2873 73.4085 74.3273 74.4852 74.7579 75.4142 78.6645 78.7488 84.1305 87.5248 88.9064 89.2775 270.6727 688.0556 689.2863 692.1013 693.2898 695.7791 695.9470 698.5116 890.5991 890.9381 898.8402 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 -0.908365 0.508418 0.502663 0.474586 -0.889475 0.468479 -0.769365 0.519294 0.469007 0.484479 -0.890962 0.471204 -0.901159 0.478090 0.474846 -0.904620 0.472482 0.475048 -0.915694 0.461774 0.459331 0.701683 -0.416734 -0.409527 -0.415484 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 8.9084 0.4916 0.4973 0.5254 8.8895 0.5315 8.7694 0.4807 0.5310 0.5155 8.8910 0.5288 8.9012 0.5219 0.5252 8.9046 0.5275 0.5250 8.9157 0.5382 0.5407 4.2983 9.4167 9.4095 9.4155 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 -0.9084 0.5084 0.5027 0.4746 -0.8895 0.4685 -0.7694 0.5193 0.4690 0.4845 -0.8910 0.4712 -0.9012 0.4781 0.4748 -0.9046 0.4725 0.4750 -0.9157 0.4618 0.4593 0.7017 -0.4167 -0.4095 -0.4155 1.6794 0.7667 0.7739 0.7863 1.6579 0.7657 1.8807 0.7545 0.7876 0.7474 1.6649 0.7631 1.6714 0.7970 0.7610 1.6648 0.7625 0.8005 1.6378 0.8123 0.7906 3.6615 0.9865 0.9847 0.9932 1.6794 0.7667 0.7739 0.7863 1.6579 0.7657 1.8807 0.7545 0.7876 0.7474 1.6649 0.7631 1.6714 0.7970 0.7610 1.6648 0.7625 0.8005 1.6378 0.8123 0.7906 3.6615 0.9865 0.9847 0.9932 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5216 0.5283 0.5574 0.2436 0.2446 0.7034 0.7672 0.7176 0.1465 0.1924 0.7377 0.8639 0.7647 0.1676 0.6292 0.7575 0.7606 0.6220 0.1777 0.6672 0.7424 0.8867 0.9404 0.8779 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 19 6 7 6 9 6 21 10 11 10 13 12 13 12 14 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009821535 -857.946512805890 10.43176 -10.65900 -0.22724 6.84211 -7.32298 -0.48088 2.03208 -1.36126 0.67082 0.85608 2.17599 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:1.1574,1.5341,1.1801;1.257,.8276,1.9366;1.8673,1.3546,.4446;-1.6191,-.6748,2.7386;.1061,-.9732,-3.6661;-.3633,-.7309,-4.472;-.9701,.8758,-.0829;.2643,1.3386,.7322;-.5972,-1.1238,-3.0171;-1.7805,1.367,.0913;-1.2696,-.5297,3.6284;-1.3566,-1.3872,4.0611;1.3151,-.1933,2.9993;.3722,-.3306,3.2759;1.5693,-1.021,2.5699;2.7487,1.1266,-.7288;2.9821,.1913,-.7163;2.1088,1.2201,-1.4844;.8769,1.4507,-2.5935;.6667,.5875,-3.0101;.1412,1.5937,-1.9836;-1.1624,-.561,-.1975;-1.8224,-.9033,-1.398;.0921,-1.169,-.1791;-1.9487,-1.0616,.867; 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 799.5185577561 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 2.060e-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 0.022 sec Total time needed 0.034 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:1.1574,1.5341,1.1801;1.257,.8276,1.9366;1.8673,1.3546,.4446;-1.6191,-.6748,2.7386;.1061,-.9732,-3.6661;-.3633,-.7309,-4.472;-.9701,.8758,-.0829;.2643,1.3386,.7322;-.5972,-1.1238,-3.0171;-1.7805,1.367,.0913;-1.2696,-.5297,3.6284;-1.3566,-1.3872,4.0611;1.3151,-.1933,2.9993;.3722,-.3306,3.2759;1.5693,-1.021,2.5699;2.7487,1.1266,-.7288;2.9821,.1913,-.7163;2.1088,1.2201,-1.4844;.8769,1.4507,-2.5935;.6667,.5875,-3.0101;.1412,1.5937,-1.9836;-1.1624,-.561,-.1975;-1.8224,-.9033,-1.398;.0921,-1.169,-.1791;-1.9487,-1.0616,.867; 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 1770 GEPOL Volume 1152.0107 GEPOL Surface-area 853.9915 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02129976 799.51855776 -1657.53985752 -2782.43244756 1124.89259004 -0.07127814 -1710.71026350 852.68896374 2.00625355 51.000066927801 51.000066927801 102.000133855602 -54.237152959558 -4.634673782144 -58.871826741702 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 -681.5828 -681.4902 -681.3880 -531.4264 -530.6122 -530.5197 -530.5091 -530.4357 -530.2943 -530.1826 -191.8861 -35.4544 -34.1734 -34.1117 -31.9132 -30.7072 -30.5550 -30.3631 -30.2072 -30.0114 -29.8330 -17.2711 -17.2138 -17.0431 -16.3358 -16.2766 -16.2322 -16.0865 -15.8412 -15.6862 -15.1033 -14.9206 -13.6246 -13.1048 -12.9145 -12.8234 -12.6943 -12.5949 -12.5232 -12.4335 -12.2077 -11.8308 -11.7724 -11.3827 -11.0889 -10.5486 -10.3912 -10.3176 -10.2346 -10.1291 -10.0287 2.9791 3.6757 4.3316 4.4591 5.1236 5.7802 6.2465 6.5582 6.9342 7.5015 8.0762 8.1741 8.7659 9.1943 9.5882 9.7640 10.3587 10.8395 12.6676 13.4051 13.7903 15.1659 20.6025 21.5831 22.6129 23.1647 23.5186 24.0060 24.1565 24.7646 25.0437 25.5794 25.8420 26.1058 26.3309 26.5153 26.7985 26.9817 27.4430 27.6636 28.0595 28.2655 29.0359 29.6518 30.0342 30.3825 30.9534 31.4062 31.4409 31.7644 31.9061 32.2466 32.3781 32.9142 32.9953 33.1841 33.2993 33.5337 33.8297 34.0587 34.9058 35.0759 35.4280 35.8261 36.2007 36.8855 37.1108 37.6016 37.9554 38.6234 39.8896 40.4873 41.0571 42.6759 45.0616 46.1846 46.5037 46.8824 47.0885 47.5589 47.8385 47.9295 48.0101 48.0639 48.1480 48.2473 48.3406 48.5033 48.6993 48.7642 48.8819 49.0045 49.0726 49.0996 49.2917 49.5885 49.8562 50.1348 50.4351 51.4574 51.7026 52.2110 53.0337 53.3103 53.7576 54.3249 55.1064 57.0094 62.7247 66.0660 66.4178 66.4918 67.0648 67.7724 68.3668 68.6916 69.0239 70.8528 72.6335 73.1740 73.3543 74.3005 74.4681 74.7317 75.3254 78.5363 78.5997 84.1198 87.5329 88.8917 89.2611 270.6777 688.0104 689.2599 692.0737 693.2789 695.7538 695.9103 698.4534 890.6123 890.9094 898.8302 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 -0.906166 0.508364 0.502749 0.474379 -0.889638 0.468419 -0.769182 0.519142 0.468900 0.484201 -0.890902 0.471191 -0.901504 0.477601 0.474366 -0.903994 0.472682 0.474800 -0.915730 0.461611 0.459075 0.700906 -0.415136 -0.409785 -0.416349 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 8.9062 0.4916 0.4973 0.5256 8.8896 0.5316 8.7692 0.4809 0.5311 0.5158 8.8909 0.5288 8.9015 0.5224 0.5256 8.9040 0.5273 0.5252 8.9157 0.5384 0.5409 4.2991 9.4151 9.4098 9.4163 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 -0.9062 0.5084 0.5027 0.4744 -0.8896 0.4684 -0.7692 0.5191 0.4689 0.4842 -0.8909 0.4712 -0.9015 0.4776 0.4744 -0.9040 0.4727 0.4748 -0.9157 0.4616 0.4591 0.7009 -0.4151 -0.4098 -0.4163 1.6828 0.7675 0.7738 0.7866 1.6576 0.7658 1.8811 0.7550 0.7877 0.7477 1.6653 0.7631 1.6710 0.7974 0.7616 1.6656 0.7624 0.8009 1.6373 0.8125 0.7907 3.6625 0.9889 0.9843 0.9921 1.6828 0.7675 0.7738 0.7866 1.6576 0.7658 1.8811 0.7550 0.7877 0.7477 1.6653 0.7631 1.6710 0.7974 0.7616 1.6656 0.7624 0.8009 1.6373 0.8125 0.7907 3.6625 0.9889 0.9843 0.9921 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5235 0.5288 0.5585 0.2427 0.2440 0.7032 0.7671 0.7177 0.1459 0.1921 0.7380 0.8647 0.7647 0.1681 0.6291 0.7578 0.7604 0.6239 0.1763 0.6678 0.7429 0.8887 0.9396 0.8761 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 19 6 7 6 9 6 21 10 11 10 13 12 13 12 14 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009828819 -857.946480577091 10.19157 -10.48336 -0.29179 6.87594 -7.33834 -0.46240 2.04599 -1.35554 0.69045 0.88072 2.23861 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:1.1552,1.539,1.1869;1.2528,.8239,1.9339;1.867,1.3657,.4522;-1.6168,-.6739,2.7425;.0924,-.9677,-3.6814;-.3845,-.7159,-4.4801;-.9635,.8745,-.0929;.2656,1.3473,.732;-.6048,-1.1217,-3.0276;-1.7777,1.3592,.0823;-1.2735,-.5282,3.6349;-1.3565,-1.3876,4.0642;1.3102,-.1889,3.0086;.3673,-.3269,3.2854;1.5621,-1.0167,2.5791;2.7442,1.1125,-.7224;2.966,.1741,-.7048;2.1082,1.2109,-1.48;.8787,1.4504,-2.5994;.6626,.5895,-3.0173;.1436,1.5993,-1.9908;-1.1453,-.5644,-.2006;-1.8059,-.9174,-1.397;.1131,-1.1647,-.1823;-1.925,-1.0643,.8702; 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 799.6020141346 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 2.067e-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:1.1552,1.539,1.1869;1.2528,.8239,1.9339;1.867,1.3657,.4522;-1.6168,-.6739,2.7425;.0924,-.9677,-3.6814;-.3845,-.7159,-4.4801;-.9635,.8745,-.0929;.2656,1.3473,.732;-.6048,-1.1217,-3.0276;-1.7777,1.3592,.0823;-1.2735,-.5282,3.6349;-1.3565,-1.3876,4.0642;1.3102,-.1889,3.0086;.3673,-.3269,3.2854;1.5621,-1.0167,2.5791;2.7442,1.1125,-.7224;2.966,.1741,-.7048;2.1082,1.2109,-1.48;.8787,1.4504,-2.5994;.6626,.5895,-3.0173;.1436,1.5993,-1.9908;-1.1453,-.5644,-.2006;-1.8059,-.9174,-1.397;.1131,-1.1647,-.1823;-1.925,-1.0643,.8702; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1769 GEPOL Volume 1151.8964 GEPOL Surface-area 854.0516 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02133661 799.60201413 -1657.62335074 -2782.57660862 1124.95325788 -0.07128247 -1710.70640149 852.68506488 2.00625820 51.000052259756 51.000052259756 102.000104519512 -54.236686676303 -4.634527350686 -58.871214026988 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 -681.5795 -681.5008 -681.3889 -531.4519 -530.5992 -530.5184 -530.5161 -530.4192 -530.2901 -530.1746 -191.8899 -35.4550 -34.1706 -34.1183 -31.9367 -30.7072 -30.5518 -30.3612 -30.2054 -30.0091 -29.8331 -17.2721 -17.2234 -17.0466 -16.3358 -16.2684 -16.2327 -16.0826 -15.8394 -15.6813 -15.1065 -14.9207 -13.6266 -13.1056 -12.9096 -12.8261 -12.7008 -12.6040 -12.5243 -12.4392 -12.2095 -11.8325 -11.7721 -11.3852 -11.0897 -10.5516 -10.3921 -10.3156 -10.2298 -10.1269 -10.0263 2.9781 3.6784 4.3286 4.4614 5.1318 5.7819 6.2548 6.5547 6.9239 7.5116 8.0725 8.1643 8.7690 9.1696 9.5637 9.7598 10.3372 10.8258 12.6623 13.3917 13.7657 15.1500 20.6088 21.5886 22.6311 23.1528 23.5102 23.9975 24.1584 24.7687 25.0377 25.5847 25.8394 26.1112 26.3341 26.5166 26.8099 26.9961 27.4361 27.6661 28.0924 28.2385 29.0406 29.6532 30.0268 30.3842 30.9552 31.4031 31.4389 31.7587 31.8802 32.2210 32.3632 32.9572 33.0178 33.1808 33.3236 33.5557 33.8475 34.0722 34.9167 35.1067 35.4201 35.8346 36.1968 36.9112 37.1160 37.6334 37.9569 38.6333 39.8556 40.4311 41.0321 42.6957 45.0582 46.1783 46.4911 46.8658 47.0625 47.5672 47.8281 47.9402 48.0094 48.0599 48.1534 48.2428 48.3412 48.5032 48.7036 48.7609 48.8598 49.0014 49.0657 49.0936 49.2810 49.5879 49.8408 50.1290 50.4114 51.4500 51.7021 52.2215 53.0471 53.3257 53.7564 54.3124 55.1196 57.0179 62.7190 66.0701 66.4545 66.5073 67.0656 67.7828 68.3589 68.7207 68.9860 70.8209 72.5922 73.1238 73.3622 74.2826 74.4542 74.7271 75.2647 78.4446 78.5367 84.1188 87.5335 88.8854 89.2436 270.6800 688.0113 689.2561 692.0771 693.2560 695.7312 695.9014 698.4041 890.6179 890.8845 898.8157 -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 -0.904737 0.508339 0.503130 0.474167 -0.889701 0.468135 -0.768993 0.518920 0.468676 0.484050 -0.890682 0.471121 -0.901292 0.477235 0.473975 -0.903795 0.472756 0.474553 -0.915652 0.461302 0.458885 0.700661 -0.414464 -0.409784 -0.416809 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 8.9047 0.4917 0.4969 0.5258 8.8897 0.5319 8.7690 0.4811 0.5313 0.5159 8.8907 0.5289 8.9013 0.5228 0.5260 8.9038 0.5272 0.5254 8.9157 0.5387 0.5411 4.2993 9.4145 9.4098 9.4168 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 -0.9047 0.5083 0.5031 0.4742 -0.8897 0.4681 -0.7690 0.5189 0.4687 0.4841 -0.8907 0.4711 -0.9013 0.4772 0.4740 -0.9038 0.4728 0.4746 -0.9157 0.4613 0.4589 0.7007 -0.4145 -0.4098 -0.4168 1.6851 0.7676 0.7736 0.7869 1.6573 0.7660 1.8815 0.7554 0.7880 0.7478 1.6657 0.7631 1.6712 0.7977 0.7618 1.6659 0.7626 0.8013 1.6371 0.8128 0.7909 3.6627 0.9900 0.9844 0.9913 1.6851 0.7676 0.7736 0.7869 1.6573 0.7660 1.8815 0.7554 0.7880 0.7478 1.6657 0.7631 1.6712 0.7977 0.7618 1.6659 0.7626 0.8013 1.6371 0.8128 0.7909 3.6627 0.9900 0.9844 0.9913 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5238 0.5299 0.5594 0.2424 0.2430 0.7033 0.7674 0.7175 0.1454 0.1918 0.7381 0.8653 0.7648 0.1685 0.6293 0.7582 0.7601 0.6253 0.1751 0.6686 0.7432 0.8890 0.9394 0.8751 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 19 6 7 6 9 6 21 10 11 10 13 12 13 12 14 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009833826 -857.946455001173 10.02018 -10.34767 -0.32749 6.91663 -7.35497 -0.43833 2.05381 -1.35542 0.69840 0.88721 2.25511 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:1.1541,1.5435,1.1894;1.2494,.8331,1.9408;1.866,1.3628,.4565;-1.6162,-.6762,2.7456;.0803,-.962,-3.6934;-.4015,-.7041,-4.4865;-.9574,.8716,-.0995;.2662,1.3497,.7331;-.6116,-1.115,-3.0366;-1.774,1.3521,.0751;-1.276,-.529,3.6391;-1.3569,-1.3878,4.068;1.3067,-.183,3.0152;.3653,-.3219,3.2946;1.5574,-1.0093,2.585;2.7426,1.1031,-.718;2.9562,.1629,-.6968;2.1088,1.2039,-1.4769;.8811,1.45,-2.6033;.6615,.5927,-3.0267;.1461,1.5982,-1.9957;-1.1336,-.5681,-.2027;-1.7943,-.9259,-1.3977;.126,-1.1659,-.1834;-1.9106,-1.0677,.8704; 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 799.5919784234 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.069e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:1.1541,1.5435,1.1894;1.2494,.8331,1.9408;1.866,1.3628,.4565;-1.6162,-.6762,2.7456;.0803,-.962,-3.6934;-.4015,-.7041,-4.4865;-.9574,.8716,-.0995;.2662,1.3497,.7331;-.6116,-1.115,-3.0366;-1.774,1.3521,.0751;-1.276,-.529,3.6391;-1.3569,-1.3878,4.068;1.3067,-.183,3.0152;.3653,-.3219,3.2946;1.5574,-1.0093,2.585;2.7426,1.1031,-.718;2.9562,.1629,-.6968;2.1088,1.2039,-1.4769;.8811,1.45,-2.6033;.6615,.5927,-3.0267;.1461,1.5982,-1.9957;-1.1336,-.5681,-.2027;-1.7943,-.9259,-1.3977;.126,-1.1659,-.1834;-1.9106,-1.0677,.8704; 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 1151.6501 GEPOL Surface-area 853.9443 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02135279 799.59197842 -1657.61333121 -2782.54136767 1124.92803646 -0.07124831 -1710.71854778 852.69719499 2.00624390 51.000042147430 51.000042147430 102.000084294860 -54.238043561523 -4.634548533331 -58.872592094854 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 -681.5746 -681.5056 -681.3922 -531.4740 -530.5894 -530.5290 -530.5157 -530.4129 -530.2860 -530.1719 -191.8907 -35.4557 -34.1687 -34.1213 -31.9503 -30.7124 -30.5579 -30.3733 -30.2105 -30.0135 -29.8396 -17.2732 -17.2302 -17.0473 -16.3402 -16.2732 -16.2374 -16.0938 -15.8400 -15.6814 -15.1077 -14.9220 -13.6299 -13.1080 -12.9129 -12.8280 -12.7048 -12.6100 -12.5290 -12.4418 -12.2138 -11.8334 -11.7731 -11.3862 -11.0914 -10.5540 -10.3969 -10.3146 -10.2308 -10.1279 -10.0283 2.9793 3.6835 4.3284 4.4688 5.1419 5.7895 6.2669 6.5572 6.9195 7.5225 8.0758 8.1549 8.7656 9.1533 9.5474 9.7619 10.3224 10.8242 12.6665 13.3851 13.7478 15.1444 20.6087 21.5802 22.6370 23.1394 23.5076 23.9983 24.1649 24.7779 25.0359 25.5930 25.8405 26.1160 26.3459 26.5176 26.8187 27.0051 27.4376 27.6713 28.0959 28.2339 29.0433 29.6483 30.0223 30.3916 30.9578 31.4082 31.4437 31.7520 31.8683 32.2014 32.3581 32.9692 33.0318 33.1810 33.3519 33.5570 33.8536 34.0767 34.9238 35.1258 35.4204 35.8383 36.2002 36.9203 37.1170 37.6538 37.9682 38.6218 39.8746 40.4103 41.0142 42.6809 45.0586 46.1878 46.4867 46.8617 47.0561 47.5552 47.8268 47.9387 48.0026 48.0520 48.1519 48.2385 48.3371 48.4989 48.7023 48.7516 48.8429 48.9953 49.0606 49.0988 49.2742 49.5879 49.8340 50.1098 50.4138 51.4528 51.7052 52.2274 53.0511 53.3264 53.7553 54.3075 55.1166 57.0094 62.7255 66.0728 66.4738 66.5691 67.0589 67.7976 68.3551 68.7380 68.9805 70.8104 72.5853 73.1103 73.4038 74.2629 74.4399 74.7391 75.2319 78.3906 78.5005 84.1243 87.5286 88.8945 89.2329 270.6845 688.0213 689.2539 692.0634 693.2478 695.6994 695.8711 698.3724 890.6239 890.8693 898.8084 -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 -0.904354 0.508474 0.503265 0.473988 -0.890102 0.468057 -0.768659 0.518937 0.468547 0.484017 -0.890548 0.471057 -0.901222 0.477142 0.473766 -0.903557 0.472900 0.474475 -0.915604 0.461106 0.458792 0.700267 -0.414468 -0.409485 -0.416791 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 8.9044 0.4915 0.4967 0.5260 8.8901 0.5319 8.7687 0.4811 0.5315 0.5160 8.8905 0.5289 8.9012 0.5229 0.5262 8.9036 0.5271 0.5255 8.9156 0.5389 0.5412 4.2997 9.4145 9.4095 9.4168 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 -0.9044 0.5085 0.5033 0.4740 -0.8901 0.4681 -0.7687 0.5189 0.4685 0.4840 -0.8905 0.4711 -0.9012 0.4771 0.4738 -0.9036 0.4729 0.4745 -0.9156 0.4611 0.4588 0.7003 -0.4145 -0.4095 -0.4168 1.6859 0.7677 0.7734 0.7871 1.6566 0.7661 1.8821 0.7555 0.7884 0.7478 1.6658 0.7632 1.6713 0.7979 0.7620 1.6664 0.7625 0.8014 1.6370 0.8129 0.7910 3.6631 0.9901 0.9848 0.9912 1.6859 0.7677 0.7734 0.7871 1.6566 0.7661 1.8821 0.7555 0.7884 0.7478 1.6658 0.7632 1.6713 0.7979 0.7620 1.6664 0.7625 0.8014 1.6370 0.8129 0.7910 3.6631 0.9901 0.9848 0.9912 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.5243 0.5301 0.5596 0.2420 0.2427 0.7037 0.7676 0.7172 0.1450 0.1917 0.7382 0.8657 0.7648 0.1684 0.6296 0.7584 0.7599 0.6261 0.1744 0.6693 0.7431 0.8884 0.9398 0.8752 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 19 6 7 6 9 6 21 10 11 10 13 12 13 12 14 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009834401 -857.946453275134 9.90802 -10.25878 -0.35076 6.95636 -7.37789 -0.42153 2.07102 -1.35492 0.71610 0.90195 2.29258 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:1.1543,1.5453,1.1894;1.2486,.839,1.9453;1.8662,1.3597,.4576;-1.6179,-.6794,2.7478;.0721,-.9553,-3.7023;-.4131,-.6977,-4.4924;-.9525,.8674,-.1;.2671,1.3486,.7327;-.6155,-1.1087,-3.0429;-1.7696,1.3475,.0725;-1.2776,-.5308,3.641;-1.3576,-1.3881,4.0715;1.305,-.1752,3.0207;.3644,-.3181,3.2988;1.5609,-1.0002,2.5933;2.7423,1.1005,-.7165;2.9544,.1603,-.6936;2.1084,1.2003,-1.4756;.8833,1.4493,-2.6061;.666,.5911,-3.0281;.1489,1.5944,-1.9977;-1.1302,-.5718,-.2036;-1.7908,-.9265,-1.4005;.1276,-1.1722,-.1832;-1.909,-1.0716,.8672; 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 799.3837972424 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.068e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.046 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:1.1543,1.5453,1.1894;1.2486,.839,1.9453;1.8662,1.3597,.4576;-1.6179,-.6794,2.7478;.0721,-.9553,-3.7023;-.4131,-.6977,-4.4924;-.9525,.8674,-.1;.2671,1.3486,.7327;-.6155,-1.1087,-3.0429;-1.7696,1.3475,.0725;-1.2776,-.5308,3.641;-1.3576,-1.3881,4.0715;1.305,-.1752,3.0207;.3644,-.3181,3.2988;1.5609,-1.0002,2.5933;2.7423,1.1005,-.7165;2.9544,.1603,-.6936;2.1084,1.2003,-1.4756;.8833,1.4493,-2.6061;.666,.5911,-3.0281;.1489,1.5944,-1.9977;-1.1302,-.5718,-.2036;-1.7908,-.9265,-1.4005;.1276,-1.1722,-.1832;-1.909,-1.0716,.8672; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1766 GEPOL Volume 1151.4785 GEPOL Surface-area 853.9307 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02130912 799.38379724 -1657.40510636 -2782.11167449 1124.70656813 -0.07130383 -1710.72897821 852.70766909 2.00623149 51.000040472751 51.000040472751 102.000080945503 -54.239485171869 -4.634650344757 -58.874135516625 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 -681.5735 -681.4985 -681.3939 -531.4632 -530.5892 -530.5313 -530.5147 -530.4052 -530.2896 -530.1700 -191.8879 -35.4553 -34.1684 -34.1187 -31.9460 -30.7191 -30.5628 -30.3806 -30.2187 -30.0198 -29.8452 -17.2739 -17.2291 -17.0413 -16.3440 -16.2838 -16.2397 -16.1040 -15.8414 -15.6835 -15.1063 -14.9224 -13.6334 -13.1079 -12.9143 -12.8273 -12.7043 -12.6090 -12.5317 -12.4411 -12.2150 -11.8324 -11.7741 -11.3847 -11.0933 -10.5556 -10.3988 -10.3166 -10.2339 -10.1277 -10.0294 2.9815 3.6872 4.3291 4.4755 5.1477 5.7941 6.2740 6.5603 6.9247 7.5225 8.0800 8.1538 8.7676 9.1565 9.5491 9.7641 10.3272 10.8271 12.6789 13.3880 13.7402 15.1477 20.6013 21.5768 22.6335 23.1366 23.5118 24.0019 24.1722 24.7822 25.0354 25.5998 25.8475 26.1203 26.3572 26.5240 26.8229 26.9899 27.4413 27.6790 28.0937 28.2425 29.0507 29.6445 30.0239 30.3953 30.9618 31.4153 31.4519 31.7526 31.8648 32.1956 32.3545 32.9705 33.0294 33.1781 33.3685 33.5582 33.8548 34.0733 34.9164 35.1240 35.4204 35.8211 36.1990 36.9197 37.1228 37.6553 37.9729 38.6133 39.8933 40.4074 41.0171 42.6759 45.0626 46.2015 46.4883 46.8684 47.0655 47.5500 47.8261 47.9323 47.9975 48.0502 48.1459 48.2370 48.3320 48.4957 48.7048 48.7428 48.8451 48.9932 49.0603 49.1059 49.2733 49.5942 49.8419 50.1032 50.4231 51.4548 51.7092 52.2261 53.0449 53.3152 53.7562 54.3111 55.1146 57.0091 62.7405 66.0701 66.4891 66.6026 67.0465 67.8051 68.3666 68.7589 68.9907 70.8138 72.6011 73.1236 73.4199 74.2563 74.4641 74.7416 75.2321 78.4251 78.5098 84.1332 87.5233 88.9103 89.2292 270.6941 688.0352 689.2498 692.0641 693.2447 695.6999 695.8646 698.3857 890.6274 890.8668 898.8066 -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 -0.904326 0.508491 0.503154 0.473851 -0.890318 0.467945 -0.768508 0.518830 0.468528 0.484158 -0.890381 0.471077 -0.901225 0.477275 0.473834 -0.903295 0.472937 0.474350 -0.915541 0.461116 0.458725 0.699830 -0.415001 -0.409025 -0.416480 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 8.9043 0.4915 0.4968 0.5261 8.8903 0.5321 8.7685 0.4812 0.5315 0.5158 8.8904 0.5289 8.9012 0.5227 0.5262 8.9033 0.5271 0.5257 8.9155 0.5389 0.5413 4.3002 9.4150 9.4090 9.4165 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.9043 0.5085 0.5032 0.4739 -0.8903 0.4679 -0.7685 0.5188 0.4685 0.4842 -0.8904 0.4711 -0.9012 0.4773 0.4738 -0.9033 0.4729 0.4743 -0.9155 0.4611 0.4587 0.6998 -0.4150 -0.4090 -0.4165 1.6859 0.7676 0.7733 0.7871 1.6562 0.7662 1.8822 0.7555 0.7886 0.7476 1.6659 0.7631 1.6713 0.7978 0.7619 1.6666 0.7624 0.8015 1.6372 0.8129 0.7911 3.6636 0.9893 0.9855 0.9914 1.6859 0.7676 0.7733 0.7871 1.6562 0.7662 1.8822 0.7555 0.7886 0.7476 1.6659 0.7631 1.6713 0.7978 0.7619 1.6666 0.7624 0.8015 1.6372 0.8129 0.7911 3.6636 0.9893 0.9855 0.9914 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.5245 0.5301 0.5595 0.2418 0.2427 0.7043 0.7678 0.7170 0.1447 0.1919 0.7381 0.8658 0.7648 0.1680 0.6299 0.7583 0.7599 0.6264 0.1743 0.6696 0.7433 0.8873 0.9407 0.8762 0 1 0 2 0 7 1 12 2 15 3 10 4 5 4 8 4 19 6 7 6 9 6 21 10 11 10 13 12 13 12 14 15 16 15 17 17 18 18 19 18 20 21 22 21 23 21 24 -0.009828947 -857.946467974886 9.88944 -10.23599 -0.34655 6.98257 -7.40578 -0.42321 2.09412 -1.35663 0.73749 0.91820 2.33388 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:1.1543,1.5453,1.1894;1.2486,.839,1.9453;1.8662,1.3597,.4576;-1.6179,-.6794,2.7478;.0721,-.9553,-3.7023;-.4131,-.6977,-4.4924;-.9525,.8674,-.1;.2671,1.3486,.7327;-.6155,-1.1087,-3.0429;-1.7696,1.3475,.0725;-1.2776,-.5308,3.641;-1.3576,-1.3881,4.0715;1.305,-.1752,3.0207;.3644,-.3181,3.2988;1.5609,-1.0002,2.5933;2.7423,1.1005,-.7165;2.9544,.1603,-.6936;2.1084,1.2003,-1.4756;.8833,1.4493,-2.6061;.666,.5911,-3.0281;.1489,1.5944,-1.9977;-1.1302,-.5718,-.2036;-1.7908,-.9265,-1.4005;.1276,-1.1722,-.1832;-1.909,-1.0716,.8672; 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 799.3837972424 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.068e-02 Time for diagonalization 0.012 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:1.1543,1.5453,1.1894;1.2486,.839,1.9453;1.8662,1.3597,.4576;-1.6179,-.6794,2.7478;.0721,-.9553,-3.7023;-.4131,-.6977,-4.4924;-.9525,.8674,-.1;.2671,1.3486,.7327;-.6155,-1.1087,-3.0429;-1.7696,1.3475,.0725;-1.2776,-.5308,3.641;-1.3576,-1.3881,4.0715;1.305,-.1752,3.0207;.3644,-.3181,3.2988;1.5609,-1.0002,2.5933;2.7423,1.1005,-.7165;2.9544,.1603,-.6936;2.1084,1.2003,-1.4756;.8833,1.4493,-2.6061;.666,.5911,-3.0281;.1489,1.5944,-1.9977;-1.1302,-.5718,-.2036;-1.7908,-.9265,-1.4005;.1276,-1.1722,-.1832;-1.909,-1.0716,.8672; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H B F 1.5200 1.2000 1.9200 1.7300 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1766 GEPOL Volume 1151.4785 GEPOL Surface-area 853.9307 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -858.02128373 799.38379724 -1657.40508097 -2782.11022339 1124.70514242 -0.07130482 -1710.72724242 852.70595869 2.00623348 51.000040474808 51.000040474808 102.000080949615 -54.239437757082 -4.634648829343 -58.874086586425 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 -681.5732 -681.5009 -681.3929 -531.4682 -530.5822 -530.5310 -530.5123 -530.3976 -530.2867 -530.1693 -191.8875 -35.4554 -34.1683 -34.1190 -31.9472 -30.7173 -30.5614 -30.3781 -30.2167 -30.0188 -29.8443 -17.2738 -17.2296 -17.0421 -16.3431 -16.2819 -16.2392 -16.1015 -15.8408 -15.6828 -15.1064 -14.9223 -13.6332 -13.1073 -12.9138 -12.8269 -12.7040 -12.6089 -12.5308 -12.4404 -12.2137 -11.8322 -11.7741 -11.3847 -11.0929 -10.5546 -10.3979 -10.3155 -10.2314 -10.1266 -10.0287 2.9821 3.6882 4.3296 4.4763 5.1487 5.7946 6.2749 6.5610 6.9249 7.5228 8.0805 8.1542 8.7684 9.1567 9.5491 9.7646 10.3273 10.8273 12.6792 13.3881 13.7404 15.1480 20.6013 21.5770 22.6335 23.1371 23.5122 24.0025 24.1731 24.7828 25.0357 25.6002 25.8483 26.1213 26.3589 26.5247 26.8240 26.9912 27.4420 27.6794 28.0943 28.2428 29.0514 29.6450 30.0242 30.3959 30.9628 31.4160 31.4532 31.7538 31.8651 32.1970 32.3549 32.9706 33.0297 33.1788 33.3688 33.5584 33.8555 34.0733 34.9165 35.1240 35.4206 35.8213 36.1991 36.9198 37.1230 37.6554 37.9731 38.6135 39.8934 40.4076 41.0175 42.6762 45.0625 46.2016 46.4882 46.8678 47.0648 47.5509 47.8275 47.9333 47.9982 48.0521 48.1475 48.2376 48.3334 48.4974 48.7054 48.7439 48.8456 48.9939 49.0613 49.1062 49.2734 49.5956 49.8424 50.1032 50.4242 51.4554 51.7096 52.2268 53.0452 53.3158 53.7571 54.3115 55.1151 57.0096 62.7410 66.0707 66.4894 66.6045 67.0474 67.8055 68.3670 68.7606 68.9910 70.8140 72.6019 73.1242 73.4217 74.2570 74.4648 74.7425 75.2329 78.4247 78.5095 84.1339 87.5234 88.9106 89.2291 270.6945 688.0381 689.2536 692.0664 693.2472 695.7019 695.8678 698.3833 890.6273 890.8662 898.8064 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 O H H H O H O H H H O H O H H O H 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