Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1587,-.4573,-.4814;.6916,-1.4329,.0511;-.8479,.1965,.5305;.6482,.4971,-1.1831;-1.1269,-1.0239,-1.4149;-2.3451,-1.5177,-1.0341;2.0573,1.1281,-.5832;3.481,-.4457,2.0799;2.1365,4.0182,.8619;-4.9664,-.3314,1.178;2.9391,1.3626,-.2059;2.8452,2.2021,.3934;-3.3313,-1.8577,-.783;-3.8349,-1.0998,-.2813;3.233,.5524,.3725;-3.253,-2.6073,-.1743;2.7703,3.4051,1.2545;3.622,3.8556,1.1989;3.5732,-.6583,1.1433;2.8468,-1.2658,.9544;-4.5255,.0072,.3893;-3.8455,.6034,.7274;-.7342,-1.5902,-2.0897; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 642.9796895029 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 1.965e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.027 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.1587,-.4573,-.4814;.6916,-1.4329,.0511;-.8479,.1965,.5305;.6482,.4971,-1.1831;-1.1269,-1.0239,-1.4149;-2.3451,-1.5177,-1.0341;2.0573,1.1281,-.5832;3.481,-.4457,2.0799;2.1365,4.0182,.8619;-4.9664,-.3314,1.178;2.9391,1.3626,-.2059;2.8452,2.2021,.3934;-3.3313,-1.8577,-.783;-3.8349,-1.0998,-.2813;3.233,.5524,.3725;-3.253,-2.6073,-.1743;2.7703,3.4051,1.2545;3.622,3.8556,1.1989;3.5732,-.6583,1.1433;2.8468,-1.2658,.9544;-4.5255,.0072,.3893;-3.8455,.6034,.7274;-.7342,-1.5902,-2.0897; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1623 GEPOL Volume 1055.3629 GEPOL Surface-area 802.5877 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16234068 642.97968950 -1425.14203019 -2352.16640414 927.02437396 -0.14874896 -1559.40170963 777.23936895 2.00633392 45.999978705493 45.999978705493 91.999957410985 -49.264096322128 -4.187208980510 -53.451305302638 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9671 -681.6714 -681.6194 -532.0201 -531.9973 -531.2231 -531.1975 -531.1896 -530.6815 -192.2215 -35.7183 -34.4845 -34.3637 -32.4348 -32.4194 -31.1670 -31.1091 -30.9670 -30.4226 -18.0765 -17.7009 -17.6292 -17.5750 -17.2917 -16.7077 -16.6948 -16.6889 -16.1232 -15.3668 -15.1589 -13.9165 -13.6489 -13.2093 -13.0598 -12.9556 -12.8868 -12.7808 -12.5417 -12.2618 -12.0471 -11.6468 -11.4288 -11.1312 -11.0082 -10.8995 -10.5292 3.0834 3.2378 3.8445 4.2793 4.7858 5.5620 5.7439 5.8765 5.9999 7.2875 7.8145 7.9872 8.2852 9.1420 9.6899 9.8421 10.3087 12.1556 12.6655 13.4797 14.7408 20.4953 21.1374 21.7306 22.0386 22.9826 23.1434 23.5677 24.1118 24.5412 24.7487 25.4116 25.9917 26.0245 26.0436 26.1303 26.3586 27.4068 28.0625 28.3122 28.8343 29.2387 29.9603 30.2180 30.9547 31.1331 31.3672 31.5535 31.8877 31.9536 32.1537 32.2438 32.4450 33.0757 33.3459 34.1525 34.4351 34.7454 35.2630 35.3347 35.9154 36.1216 36.7258 37.3597 37.6134 39.0475 40.5154 40.9936 42.6280 44.8213 45.5541 46.0908 46.3141 46.3999 46.5619 46.7497 47.0994 47.4025 47.4234 47.6262 47.6645 47.6976 47.9523 48.3277 48.5340 48.6733 48.8139 49.0482 49.1736 49.4961 49.8658 50.1204 51.5292 51.5893 52.3303 52.6620 53.3062 55.8599 61.9639 64.6405 64.7713 64.9535 65.3127 66.4925 66.6715 68.2169 70.1779 71.9177 71.9531 72.0702 72.8330 73.5490 76.4143 77.5647 78.5026 80.5876 82.4908 86.8844 88.5969 88.8616 270.3807 687.6340 688.0075 691.2641 693.7741 697.1222 697.4409 889.7616 890.4470 898.1685 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.718552 -0.403053 -0.394946 -0.424966 -0.771000 0.546914 0.522929 0.490830 0.491430 0.492189 -0.883974 0.519715 -0.859025 0.520320 0.519178 0.515935 -0.853532 0.491332 -0.857585 0.484790 -0.853015 0.490572 0.496412 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2814 9.4031 9.3949 9.4250 8.7710 0.4531 0.4771 0.5092 0.5086 0.5078 8.8840 0.4803 8.8590 0.4797 0.4808 0.4841 8.8535 0.5087 8.8576 0.5152 8.8530 0.5094 0.5036 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7186 -0.4031 -0.3949 -0.4250 -0.7710 0.5469 0.5229 0.4908 0.4914 0.4922 -0.8840 0.5197 -0.8590 0.5203 0.5192 0.5159 -0.8535 0.4913 -0.8576 0.4848 -0.8530 0.4906 0.4964 3.6310 1.0023 1.0032 0.9813 1.8743 0.7134 0.7510 0.7447 0.7438 0.7432 1.7166 0.7549 1.7475 0.7510 0.7535 0.7235 1.7341 0.7437 1.7298 0.7627 1.7343 0.7465 0.7360 3.6310 1.0023 1.0032 0.9813 1.8743 0.7134 0.7510 0.7447 0.7438 0.7432 1.7166 0.7549 1.7475 0.7510 0.7535 0.7235 1.7341 0.7437 1.7298 0.7627 1.7343 0.7465 0.7360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9342 0.9651 0.8072 0.8609 0.1349 0.2487 0.7255 0.4581 0.6100 0.7450 0.7440 0.7435 0.5229 0.5221 0.2307 0.5184 0.7208 0.2315 0.2326 0.7440 0.7287 0.7418 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007251372 -782.100602701160 0.15864 -0.66538 -0.50674 4.12174 -3.31797 0.80376 4.64754 -2.52567 2.12187 2.32490 5.90943 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.164,-.457,-.4849;.6732,-1.439,.0546;-.8536,.2037,.5213;.6538,.4891,-1.181;-1.1309,-1.019,-1.4224;-2.3475,-1.5137,-1.0371;2.0605,1.1258,-.5813;3.483,-.4466,2.0831;2.1353,4.0194,.8619;-4.9631,-.3335,1.1815;2.9428,1.362,-.2059;2.8476,2.202,.3927;-3.3315,-1.8587,-.7834;-3.8333,-1.1008,-.2794;3.2372,.5528,.3739;-3.2474,-2.6082,-.1755;2.7695,3.4051,1.251;3.6186,3.8608,1.2;3.5758,-.658,1.1461;2.8483,-1.2648,.9581;-4.5228,.0067,.393;-3.8411,.6009,.7311;-.7359,-1.5886,-2.0934; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 642.9523459799 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 1.960e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.023 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.164,-.457,-.4849;.6732,-1.439,.0546;-.8536,.2037,.5213;.6538,.4891,-1.181;-1.1309,-1.019,-1.4224;-2.3475,-1.5137,-1.0371;2.0605,1.1258,-.5813;3.483,-.4466,2.0831;2.1353,4.0194,.8619;-4.9631,-.3335,1.1815;2.9428,1.362,-.2059;2.8476,2.202,.3927;-3.3315,-1.8587,-.7834;-3.8333,-1.1008,-.2794;3.2372,.5528,.3739;-3.2474,-2.6082,-.1755;2.7695,3.4051,1.251;3.6186,3.8608,1.2;3.5758,-.658,1.1461;2.8483,-1.2648,.9581;-4.5228,.0067,.393;-3.8411,.6009,.7311;-.7359,-1.5886,-2.0934; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1623 GEPOL Volume 1055.1609 GEPOL Surface-area 802.6826 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16229999 642.95234598 -1425.11464597 -2352.11168378 926.99703781 -0.14881708 -1559.40787326 777.24557327 2.00632583 45.999977427369 45.999977427369 91.999954854738 -49.264853846131 -4.187283387205 -53.452137233336 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9738 -681.6524 -681.6158 -532.0225 -531.9949 -531.2207 -531.1982 -531.1917 -530.6786 -192.2085 -35.7271 -34.4918 -34.3583 -32.4345 -32.4192 -31.1703 -31.1072 -30.9702 -30.4213 -18.0757 -17.7005 -17.6334 -17.5679 -17.2864 -16.6974 -16.6956 -16.6838 -16.1236 -15.3710 -15.1618 -13.9203 -13.6541 -13.2090 -13.0625 -12.9623 -12.8863 -12.7827 -12.5431 -12.2606 -12.0441 -11.6412 -11.4266 -11.1328 -11.0075 -10.8998 -10.5260 3.0808 3.2349 3.8417 4.2777 4.7851 5.5614 5.7433 5.8679 6.0004 7.3017 7.8151 7.9938 8.2835 9.1438 9.6921 9.8542 10.3171 12.1895 12.6704 13.4842 14.7749 20.4811 21.1407 21.7237 22.0370 22.9851 23.1446 23.5597 24.1251 24.5302 24.7408 25.4092 25.9846 26.0277 26.0418 26.1416 26.3801 27.4165 28.0685 28.3074 28.8268 29.2384 29.9480 30.2119 30.9625 31.1191 31.3656 31.5504 31.8876 31.9439 32.1547 32.2431 32.4312 33.0651 33.3482 34.1552 34.4275 34.7587 35.2626 35.3739 35.9238 36.1392 36.7231 37.3833 37.5944 39.0458 40.4816 40.9778 42.6323 44.8369 45.5831 46.1103 46.3186 46.4085 46.5728 46.7536 47.1033 47.3921 47.4241 47.6234 47.6639 47.6999 47.9554 48.3347 48.5574 48.6837 48.8452 49.0316 49.1667 49.5195 49.8633 50.1158 51.5163 51.6139 52.3247 52.6730 53.3187 55.8795 61.9966 64.6428 64.7691 64.9547 65.3691 66.5531 66.6978 68.2154 70.1840 71.9191 71.9449 72.0718 72.8283 73.5309 76.3854 77.5805 78.4988 80.5572 82.5316 86.9194 88.6346 88.9014 270.4240 687.6269 688.0103 691.2515 693.7800 697.1227 697.4494 889.8079 890.4807 898.2068 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.716038 -0.402734 -0.394570 -0.423630 -0.770951 0.546908 0.522851 0.490818 0.491424 0.492188 -0.883790 0.519879 -0.859025 0.520245 0.519134 0.515958 -0.853566 0.491354 -0.857232 0.484807 -0.852997 0.490514 0.496375 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2840 9.4027 9.3946 9.4236 8.7710 0.4531 0.4771 0.5092 0.5086 0.5078 8.8838 0.4801 8.8590 0.4798 0.4809 0.4840 8.8536 0.5086 8.8572 0.5152 8.8530 0.5095 0.5036 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7160 -0.4027 -0.3946 -0.4236 -0.7710 0.5469 0.5229 0.4908 0.4914 0.4922 -0.8838 0.5199 -0.8590 0.5202 0.5191 0.5160 -0.8536 0.4914 -0.8572 0.4848 -0.8530 0.4905 0.4964 3.6345 1.0023 1.0035 0.9828 1.8745 0.7134 0.7510 0.7447 0.7438 0.7432 1.7171 0.7546 1.7476 0.7511 0.7535 0.7235 1.7340 0.7437 1.7302 0.7623 1.7343 0.7467 0.7360 3.6345 1.0023 1.0035 0.9828 1.8745 0.7134 0.7510 0.7447 0.7438 0.7432 1.7171 0.7546 1.7476 0.7511 0.7535 0.7235 1.7340 0.7437 1.7302 0.7623 1.7343 0.7467 0.7360 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9356 0.9654 0.8094 0.8607 0.1345 0.2489 0.7257 0.4579 0.6104 0.7451 0.7440 0.7435 0.5228 0.5224 0.2305 0.5184 0.7208 0.2316 0.2324 0.7440 0.7295 0.7418 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007248292 -782.100605934224 0.21417 -0.69434 -0.48017 4.13502 -3.32289 0.81214 4.67294 -2.53428 2.13866 2.33752 5.94150 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.164,-.457,-.4849;.6732,-1.439,.0546;-.8536,.2037,.5213;.6538,.4891,-1.181;-1.1309,-1.019,-1.4224;-2.3475,-1.5137,-1.0371;2.0605,1.1258,-.5813;3.483,-.4466,2.0831;2.1353,4.0194,.8619;-4.9631,-.3335,1.1815;2.9428,1.362,-.2059;2.8476,2.202,.3927;-3.3315,-1.8587,-.7834;-3.8333,-1.1008,-.2794;3.2372,.5528,.3739;-3.2474,-2.6082,-.1755;2.7695,3.4051,1.251;3.6186,3.8608,1.2;3.5758,-.658,1.1461;2.8483,-1.2648,.9581;-4.5228,.0067,.393;-3.8411,.6009,.7311;-.7359,-1.5886,-2.0934; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 642.9523459799 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 1.960e-02 Time for diagonalization 0.006 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 0.021 sec 1 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:-.164,-.457,-.4849;.6732,-1.439,.0546;-.8536,.2037,.5213;.6538,.4891,-1.181;-1.1309,-1.019,-1.4224;-2.3475,-1.5137,-1.0371;2.0605,1.1258,-.5813;3.483,-.4466,2.0831;2.1353,4.0194,.8619;-4.9631,-.3335,1.1815;2.9428,1.362,-.2059;2.8476,2.202,.3927;-3.3315,-1.8587,-.7834;-3.8333,-1.1008,-.2794;3.2372,.5528,.3739;-3.2474,-2.6082,-.1755;2.7695,3.4051,1.251;3.6186,3.8608,1.2;3.5758,-.658,1.1461;2.8483,-1.2648,.9581;-4.5228,.0067,.393;-3.8411,.6009,.7311;-.7359,-1.5886,-2.0934; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 1.5200 1.2000 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 1623 GEPOL Volume 1055.1609 GEPOL Surface-area 802.6826 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16230959 642.95234598 -1425.11465557 -2352.11152091 926.99686534 -0.14881650 -1559.40830312 777.24599353 2.00632530 45.999977427647 45.999977427647 91.999954855294 -49.264868838777 -4.187282993441 -53.452151832218 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.9682 -681.6573 -681.6128 -532.0225 -531.9986 -531.2215 -531.2007 -531.1885 -530.6788 -192.2031 -35.7256 -34.4899 -34.3582 -32.4359 -32.4194 -31.1701 -31.1074 -30.9702 -30.4206 -18.0755 -17.7012 -17.6336 -17.5682 -17.2861 -16.6980 -16.6958 -16.6828 -16.1228 -15.3704 -15.1607 -13.9201 -13.6542 -13.2093 -13.0623 -12.9622 -12.8857 -12.7823 -12.5437 -12.2601 -12.0427 -11.6406 -11.4266 -11.1328 -11.0076 -10.9004 -10.5255 3.0808 3.2348 3.8419 4.2777 4.7851 5.5614 5.7433 5.8677 6.0009 7.3023 7.8154 7.9941 8.2835 9.1441 9.6916 9.8539 10.3176 12.1919 12.6726 13.4861 14.7771 20.4807 21.1409 21.7238 22.0367 22.9851 23.1439 23.5598 24.1255 24.5301 24.7408 25.4097 25.9847 26.0274 26.0418 26.1418 26.3805 27.4163 28.0689 28.3075 28.8267 29.2385 29.9479 30.2119 30.9628 31.1193 31.3660 31.5504 31.8877 31.9442 32.1548 32.2437 32.4312 33.0654 33.3484 34.1552 34.4284 34.7584 35.2624 35.3740 35.9244 36.1395 36.7233 37.3838 37.5946 39.0458 40.4814 40.9785 42.6324 44.8378 45.5833 46.1104 46.3174 46.4083 46.5732 46.7538 47.1032 47.3923 47.4238 47.6232 47.6636 47.7006 47.9553 48.3353 48.5584 48.6838 48.8458 49.0320 49.1666 49.5195 49.8629 50.1155 51.5163 51.6145 52.3249 52.6730 53.3190 55.8801 61.9987 64.6428 64.7690 64.9548 65.3711 66.5549 66.6998 68.2157 70.1860 71.9194 71.9447 72.0717 72.8275 73.5324 76.3855 77.5794 78.4976 80.5578 82.5333 86.9215 88.6366 88.9035 270.4286 687.6268 688.0098 691.2516 693.7798 697.1209 697.4484 889.8098 890.4816 898.2073 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.716168 -0.402829 -0.394588 -0.423587 -0.770994 0.546910 0.522851 0.490831 0.491409 0.492193 -0.883825 0.519896 -0.859030 0.520236 0.519158 0.515963 -0.853515 0.491331 -0.857248 0.484807 -0.853006 0.490516 0.496354 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2838 9.4028 9.3946 9.4236 8.7710 0.4531 0.4771 0.5092 0.5086 0.5078 8.8838 0.4801 8.8590 0.4798 0.4808 0.4840 8.8535 0.5087 8.8572 0.5152 8.8530 0.5095 0.5036 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 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 8.0000 1.0000 1.0000 0.7162 -0.4028 -0.3946 -0.4236 -0.7710 0.5469 0.5229 0.4908 0.4914 0.4922 -0.8838 0.5199 -0.8590 0.5202 0.5192 0.5160 -0.8535 0.4913 -0.8572 0.4848 -0.8530 0.4905 0.4964 3.6344 1.0022 1.0035 0.9829 1.8744 0.7134 0.7509 0.7447 0.7438 0.7432 1.7170 0.7546 1.7476 0.7511 0.7535 0.7235 1.7341 0.7437 1.7302 0.7623 1.7343 0.7467 0.7360 3.6344 1.0022 1.0035 0.9829 1.8744 0.7134 0.7509 0.7447 0.7438 0.7432 1.7170 0.7546 1.7476 0.7511 0.7535 0.7235 1.7341 0.7437 1.7302 0.7623 1.7343 0.7467 0.7360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9355 0.9654 0.8094 0.8606 0.1345 0.2490 0.7257 0.4579 0.6104 0.7451 0.7441 0.7435 0.5228 0.5224 0.2306 0.5184 0.7208 0.2316 0.2323 0.7440 0.7295 0.7418 0 1 0 2 0 3 0 4 3 6 4 5 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007248292 -782.100615532336 0.21417 -0.69421 -0.48004 4.13502 -3.32263 0.81240 4.67294 -2.53424 2.13869 2.33761 5.94174