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:.937,.8849,.3778;.2052,.5882,-.8096;.5692,2.1405,.8442;.6419,-.0825,1.3388;2.3502,.8609,-.0118;-1.435,.5631,-.7618;2.8462,-.2497,-.657;.8094,-2.6029,-2.095;-3.0047,3.3019,.0449;-1.6919,-1.7333,1.1598;3.1954,-1.1111,-1.1987;3.9242,-1.5111,-.7029;-2.4052,.4949,-.5773;-2.6589,1.3524,-.0479;2.4197,-1.8017,-1.2324;-2.5166,-.3288,.0469;-2.9553,2.5894,.6932;-2.1772,2.7885,1.2269;1.2757,-2.7317,-1.26;.6551,-2.4468,-.5773;-2.5988,-1.5198,.9049;-3.0469,-1.2833,1.7258;2.9428,1.0892,.716; 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 672.9076094023 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 1.987e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.056 sec Total time needed 0.075 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:.937,.8849,.3778;.2052,.5882,-.8096;.5692,2.1405,.8442;.6419,-.0825,1.3388;2.3502,.8609,-.0118;-1.435,.5631,-.7618;2.8462,-.2497,-.657;.8094,-2.6029,-2.095;-3.0047,3.3019,.0449;-1.6919,-1.7333,1.1598;3.1954,-1.1111,-1.1987;3.9242,-1.5111,-.7029;-2.4052,.4949,-.5773;-2.6589,1.3524,-.0479;2.4197,-1.8017,-1.2324;-2.5166,-.3288,.0469;-2.9553,2.5894,.6932;-2.1772,2.7885,1.2269;1.2757,-2.7317,-1.26;.6551,-2.4468,-.5773;-2.5988,-1.5198,.9049;-3.0469,-1.2833,1.7258;2.9428,1.0892,.716; 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 1639 GEPOL Volume 1065.9023 GEPOL Surface-area 821.0957 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16236323 672.90760940 -1455.06997263 -2410.34698148 955.27700884 -0.15772133 -1559.40110335 777.23874012 2.00633476 46.000018167003 46.000018167003 92.000036334007 -49.263147693090 -4.187169653571 -53.450317346661 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 -682.0905 -681.6036 -681.5675 -532.0302 -531.9940 -531.2390 -531.2240 -531.2186 -530.6674 -192.1892 -35.7674 -34.5676 -34.2955 -32.4460 -32.4170 -31.1953 -31.1040 -30.9859 -30.3886 -18.0022 -17.6943 -17.6338 -17.5716 -17.1384 -16.7569 -16.7421 -16.7236 -16.0363 -15.3016 -15.2495 -13.9008 -13.7476 -13.2276 -13.1073 -12.9606 -12.9145 -12.7502 -12.6199 -12.2223 -12.1655 -11.6194 -11.3963 -11.0802 -11.0306 -10.9422 -10.4579 2.5550 3.3345 3.7165 4.3109 4.8678 5.3814 5.6994 5.7538 6.7393 7.4249 7.7325 8.1746 8.4236 9.3769 9.7721 9.7959 10.3385 12.4123 12.6534 13.4501 14.8249 20.4117 21.5238 21.7956 22.2497 22.7004 23.1897 23.6490 23.8285 24.2110 24.9678 25.4711 25.8336 25.9915 26.0429 26.6430 26.7714 27.3512 27.7133 28.0568 28.4779 29.6299 30.1259 30.6914 30.8499 30.9851 31.3583 31.5941 31.8389 32.2313 32.2977 32.5802 32.8588 33.1410 33.5405 33.7980 34.3719 34.9440 35.2901 35.7356 35.8483 36.2184 36.5057 37.2667 37.6924 38.2875 40.1535 40.8920 42.4992 44.9112 45.8238 46.0096 46.2620 46.3475 46.5304 46.9597 47.2063 47.3636 47.4829 47.5980 47.6421 47.6774 48.0968 48.2643 48.5756 48.6651 48.7295 48.8691 49.2267 49.3957 49.7386 49.9402 51.4423 51.9549 52.1645 52.7063 54.1508 56.7064 62.0271 64.6090 64.6576 64.8379 65.5593 66.6458 67.3955 68.6433 70.4949 71.7929 71.9632 72.1368 72.4106 73.2452 76.2871 78.0546 78.4590 79.9105 82.9266 87.4627 88.7646 88.8172 270.4785 687.5164 687.9095 691.2272 694.1368 697.2852 697.4339 889.8454 891.1103 898.8427 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 0.708690 -0.424790 -0.393650 -0.401065 -0.774183 0.522013 0.542296 0.491933 0.492023 0.490409 -0.858611 0.516344 -0.881021 0.519596 0.521697 0.518549 -0.853737 0.490350 -0.854591 0.493207 -0.854332 0.492415 0.496459 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 4.2913 9.4248 9.3937 9.4011 8.7742 0.4780 0.4577 0.5081 0.5080 0.5096 8.8586 0.4837 8.8810 0.4804 0.4783 0.4815 8.8537 0.5096 8.8546 0.5068 8.8543 0.5076 0.5035 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 0.7087 -0.4248 -0.3937 -0.4011 -0.7742 0.5220 0.5423 0.4919 0.4920 0.4904 -0.8586 0.5163 -0.8810 0.5196 0.5217 0.5185 -0.8537 0.4904 -0.8546 0.4932 -0.8543 0.4924 0.4965 3.6494 0.9798 1.0085 1.0022 1.8743 0.7517 0.7187 0.7434 0.7431 0.7484 1.7475 0.7233 1.7250 0.7532 0.7493 0.7537 1.7347 0.7485 1.7342 0.7451 1.7332 0.7432 0.7344 3.6494 0.9798 1.0085 1.0022 1.8743 0.7517 0.7187 0.7434 0.7431 0.7484 1.7475 0.7233 1.7250 0.7532 0.7493 0.7537 1.7347 0.7485 1.7342 0.7451 1.7332 0.7432 0.7344 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7954 0.9686 0.9567 0.8528 0.1366 0.2553 0.7252 0.6106 0.4573 0.7434 0.7434 0.7392 0.7208 0.5205 0.5221 0.5232 0.2310 0.2281 0.2312 0.7395 0.7374 0.7431 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007926964 -782.101520524121 -5.57506 5.33480 -0.24026 -7.52264 5.91811 -1.60453 -2.95016 3.21370 0.26354 1.64368 4.17791 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:.9392,.8739,.374;.2083,.5794,-.8144;.5535,2.121,.852;.6551,-.1038,1.3278;2.3513,.8665,-.0181;-1.4327,.5585,-.7617;2.8471,-.2435,-.6626;.8069,-2.5981,-2.0928;-3.0065,3.312,.0475;-1.6919,-1.7338,1.1615;3.1947,-1.1101,-1.1953;3.9232,-1.5058,-.6938;-2.402,.4951,-.5766;-2.6532,1.3546,-.049;2.4186,-1.7999,-1.2213;-2.5157,-.3281,.0483;-2.9568,2.5933,.6899;-2.1802,2.7948,1.2265;1.2718,-2.7268,-1.257;.6481,-2.4396,-.5784;-2.5979,-1.5217,.9044;-3.0417,-1.2807,1.7266;2.9425,1.094,.7103; 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 673.3706247236 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 1.982e-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 0.011 sec Total time needed 0.019 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:.9392,.8739,.374;.2083,.5794,-.8144;.5535,2.121,.852;.6551,-.1038,1.3278;2.3513,.8665,-.0181;-1.4327,.5585,-.7617;2.8471,-.2435,-.6626;.8069,-2.5981,-2.0928;-3.0065,3.312,.0475;-1.6919,-1.7338,1.1615;3.1947,-1.1101,-1.1953;3.9232,-1.5058,-.6938;-2.402,.4951,-.5766;-2.6532,1.3546,-.049;2.4186,-1.7999,-1.2213;-2.5157,-.3281,.0483;-2.9568,2.5933,.6899;-2.1802,2.7948,1.2265;1.2718,-2.7268,-1.257;.6481,-2.4396,-.5784;-2.5979,-1.5217,.9044;-3.0417,-1.2807,1.7266;2.9425,1.094,.7103; 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 1642 GEPOL Volume 1066.2229 GEPOL Surface-area 820.7717 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16254716 673.37062472 -1455.53317189 -2411.25982496 955.72665308 -0.15753568 -1559.40142151 777.23887435 2.00633483 46.000019889345 46.000019889345 92.000039778690 -49.262905556932 -4.187136403145 -53.450041960076 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 -682.0841 -681.6003 -681.5694 -532.0370 -532.0022 -531.2337 -531.2264 -531.2221 -530.6832 -192.1895 -35.7649 -34.5620 -34.2905 -32.4513 -32.4226 -31.1941 -31.1059 -30.9879 -30.4054 -18.0055 -17.6950 -17.6371 -17.5781 -17.1484 -16.7430 -16.7168 -16.7086 -16.0408 -15.2994 -15.2450 -13.9037 -13.7497 -13.2365 -13.1098 -12.9706 -12.9163 -12.7604 -12.6224 -12.2208 -12.1571 -11.6150 -11.4066 -11.0839 -11.0314 -10.9428 -10.4685 2.5564 3.3369 3.7138 4.3103 4.8661 5.3814 5.6998 5.7536 6.7444 7.4193 7.7219 8.1756 8.4228 9.3890 9.7681 9.8000 10.3412 12.4216 12.6560 13.4272 14.8238 20.4171 21.5272 21.7876 22.2137 22.6854 23.1835 23.6463 23.8268 24.2035 24.9704 25.4714 25.8619 26.0068 26.0575 26.6653 26.7838 27.3490 27.7377 28.0522 28.4814 29.6348 30.1305 30.6898 30.8046 30.9948 31.3380 31.5878 31.8393 32.2305 32.2892 32.5916 32.8564 33.1559 33.5504 33.8189 34.3908 34.9657 35.2922 35.7343 35.8634 36.2482 36.5077 37.2771 37.7177 38.3016 40.1472 40.8349 42.4869 44.8778 45.8327 46.0174 46.2648 46.3488 46.5191 46.9500 47.1987 47.3451 47.4735 47.6004 47.6551 47.6798 48.0917 48.2756 48.5696 48.6576 48.7376 48.8944 49.2312 49.3933 49.7384 49.9498 51.4050 51.9729 52.1706 52.7125 54.1686 56.7438 62.0694 64.6095 64.6531 64.8351 65.5245 66.6721 67.3778 68.6257 70.5132 71.7917 71.9403 72.1328 72.4070 73.2414 76.2871 78.0310 78.4095 79.9529 82.9674 87.4448 88.7817 88.8236 270.4712 687.5099 687.9184 691.2188 694.1562 697.2952 697.4340 889.8466 891.1254 898.8527 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 0.708684 -0.424926 -0.394544 -0.400933 -0.773739 0.522104 0.542458 0.491786 0.491944 0.490244 -0.858488 0.516492 -0.880780 0.519706 0.521836 0.518552 -0.853783 0.490050 -0.854567 0.492985 -0.854065 0.492279 0.496703 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 4.2913 9.4249 9.3945 9.4009 8.7737 0.4779 0.4575 0.5082 0.5081 0.5098 8.8585 0.4835 8.8808 0.4803 0.4782 0.4814 8.8538 0.5100 8.8546 0.5070 8.8541 0.5077 0.5033 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 0.7087 -0.4249 -0.3945 -0.4009 -0.7737 0.5221 0.5425 0.4918 0.4919 0.4902 -0.8585 0.5165 -0.8808 0.5197 0.5218 0.5186 -0.8538 0.4900 -0.8546 0.4930 -0.8541 0.4923 0.4967 3.6495 0.9796 1.0075 1.0023 1.8752 0.7518 0.7187 0.7436 0.7432 0.7485 1.7478 0.7231 1.7254 0.7532 0.7491 0.7537 1.7346 0.7487 1.7341 0.7454 1.7337 0.7432 0.7342 3.6495 0.9796 1.0075 1.0023 1.8752 0.7518 0.7187 0.7436 0.7432 0.7485 1.7478 0.7231 1.7254 0.7532 0.7491 0.7537 1.7346 0.7487 1.7341 0.7454 1.7337 0.7432 0.7342 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7951 0.9673 0.9565 0.8538 0.1367 0.2553 0.7250 0.6106 0.4574 0.7436 0.7436 0.7394 0.7207 0.5207 0.5224 0.5233 0.2306 0.2276 0.2312 0.7397 0.7373 0.7433 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007940941 -782.101624391665 -5.57974 5.34683 -0.23291 -7.38460 5.83138 -1.55323 -2.91468 3.19671 0.28203 1.59571 4.05598 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:.9413,.8468,.3642;.2151,.5514,-.8268;.5119,2.0753,.8639;.6901,-.1543,1.304;2.3508,.8847,-.0335;-1.4272,.5515,-.7621;2.8447,-.235,-.6632;.8008,-2.5898,-2.0853;-3.0078,3.3316,.0547;-1.691,-1.7369,1.162;3.1971,-1.1057,-1.1838;3.913,-1.5023,-.6627;-2.3952,.4974,-.5744;-2.6427,1.3622,-.0543;2.4168,-1.7892,-1.2231;-2.5127,-.324,.0524;-2.9565,2.6017,.6857;-2.1822,2.8075,1.2256;1.2653,-2.7144,-1.2485;.6363,-2.4215,-.5773;-2.5962,-1.5236,.9037;-3.029,-1.2754,1.7302;2.939,1.1133,.6964; 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 674.4868431867 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 1.961e-02 Time for diagonalization 0.005 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 0.019 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:.9413,.8468,.3642;.2151,.5514,-.8268;.5119,2.0753,.8639;.6901,-.1543,1.304;2.3508,.8847,-.0335;-1.4272,.5515,-.7621;2.8447,-.235,-.6632;.8008,-2.5898,-2.0853;-3.0078,3.3316,.0547;-1.691,-1.7369,1.162;3.1971,-1.1057,-1.1838;3.913,-1.5023,-.6627;-2.3952,.4974,-.5744;-2.6427,1.3622,-.0543;2.4168,-1.7892,-1.2231;-2.5127,-.324,.0524;-2.9565,2.6017,.6857;-2.1822,2.8075,1.2256;1.2653,-2.7144,-1.2485;.6363,-2.4215,-.5773;-2.5962,-1.5236,.9037;-3.029,-1.2754,1.7302;2.939,1.1133,.6964; 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 1642 GEPOL Volume 1066.2231 GEPOL Surface-area 819.1587 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16278402 674.48684319 -1456.64962720 -2413.45126081 956.80163361 -0.15702289 -1559.38538705 777.22260304 2.00635620 46.000022296745 46.000022296745 92.000044593490 -49.260743055653 -4.186905620818 -53.447648676471 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 -682.0863 -681.5823 -681.5761 -532.0546 -532.0274 -531.2317 -531.2269 -531.2061 -530.7078 -192.2079 -35.7580 -34.5532 -34.2772 -32.4630 -32.4332 -31.1886 -31.1080 -30.9868 -30.4304 -18.0129 -17.6928 -17.6537 -17.5903 -17.1692 -16.7125 -16.6737 -16.6651 -16.0423 -15.2959 -15.2327 -13.9076 -13.7506 -13.2598 -13.1171 -12.9886 -12.9160 -12.7716 -12.6267 -12.2238 -12.1430 -11.6119 -11.4212 -11.0864 -11.0304 -10.9407 -10.4921 2.5551 3.3457 3.7073 4.3096 4.8605 5.3782 5.7003 5.7558 6.7557 7.4047 7.7004 8.1752 8.4136 9.3721 9.7375 9.8130 10.3656 12.4327 12.6430 13.3662 14.7955 20.4260 21.5060 21.7674 22.1895 22.6558 23.1735 23.6407 23.7951 24.1946 24.9537 25.4812 25.9096 26.0419 26.0791 26.7046 26.8102 27.3399 27.7961 28.0491 28.4874 29.6429 30.1321 30.6702 30.7362 31.0058 31.2972 31.5947 31.8529 32.2251 32.2724 32.6245 32.8539 33.2167 33.5967 33.8204 34.4338 35.0076 35.3061 35.7623 35.8875 36.3233 36.5093 37.2989 37.7730 38.3417 40.1408 40.6473 42.4413 44.8185 45.8100 46.0031 46.2340 46.3388 46.4864 46.9305 47.1877 47.3118 47.4513 47.6014 47.6737 47.6942 48.0986 48.2944 48.5354 48.6633 48.7679 48.8704 49.2656 49.3984 49.7523 49.9419 51.3191 51.9967 52.1862 52.7373 54.2041 56.8063 62.0949 64.6099 64.6523 64.8367 65.4532 66.7159 67.3283 68.5200 70.5447 71.7757 71.9000 72.1318 72.4014 73.2108 76.2580 77.9599 78.3340 79.8804 83.0214 87.4159 88.7551 88.8033 270.3975 687.5057 687.9429 691.2113 694.1424 697.3037 697.4434 889.8246 891.1455 898.8821 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 0.710061 -0.424951 -0.397037 -0.401268 -0.773048 0.522713 0.542876 0.491429 0.491502 0.489958 -0.858345 0.516948 -0.880807 0.519940 0.521968 0.518677 -0.853321 0.489109 -0.854548 0.492421 -0.853443 0.491923 0.497241 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 4.2899 9.4250 9.3970 9.4013 8.7730 0.4773 0.4571 0.5086 0.5085 0.5100 8.8583 0.4831 8.8808 0.4801 0.4780 0.4813 8.8533 0.5109 8.8545 0.5076 8.8534 0.5081 0.5028 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 0.7101 -0.4250 -0.3970 -0.4013 -0.7730 0.5227 0.5429 0.4914 0.4915 0.4900 -0.8583 0.5169 -0.8808 0.5199 0.5220 0.5187 -0.8533 0.4891 -0.8545 0.4924 -0.8534 0.4919 0.4972 3.6482 0.9799 1.0049 1.0022 1.8769 0.7513 0.7183 0.7438 0.7436 0.7487 1.7482 0.7227 1.7253 0.7534 0.7493 0.7536 1.7350 0.7497 1.7344 0.7465 1.7348 0.7434 0.7337 3.6482 0.9799 1.0049 1.0022 1.8769 0.7513 0.7183 0.7438 0.7436 0.7487 1.7482 0.7227 1.7253 0.7534 0.7493 0.7536 1.7350 0.7497 1.7344 0.7465 1.7348 0.7434 0.7337 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.7947 0.9637 0.9551 0.8552 0.1369 0.2557 0.7246 0.6099 0.4566 0.7440 0.7442 0.7397 0.7203 0.5214 0.5227 0.5232 0.2302 0.2270 0.2312 0.7404 0.7371 0.7438 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007978343 -782.101620265785 -5.59166 5.35853 -0.23313 -7.05630 5.60701 -1.44930 -2.82919 3.14316 0.31397 1.50113 3.81556 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:.9387,.834,.3588;.2148,.5395,-.8336;.4955,2.0544,.8676;.7021,-.1776,1.2916;2.3472,.8932,-.0404;-1.4273,.5506,-.7641;2.8514,-.2259,-.669;.8002,-2.5795,-2.0868;-3.0053,3.3346,.0554;-1.6898,-1.7385,1.1594;3.1982,-1.1067,-1.1778;3.9127,-1.4976,-.6513;-2.3951,.5002,-.5726;-2.6394,1.3643,-.051;2.4166,-1.789,-1.2038;-2.5135,-.3231,.0513;-2.9528,2.6056,.6867;-2.1773,2.8122,1.2241;1.2606,-2.7101,-1.2485;.629,-2.4191,-.5789;-2.5958,-1.5216,.9055;-3.0231,-1.2721,1.7345;2.9339,1.1236,.6906; 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 675.0220527905 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 1.986e-02 Time for diagonalization 0.008 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 0.024 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:.9387,.834,.3588;.2148,.5395,-.8336;.4955,2.0544,.8676;.7021,-.1776,1.2916;2.3472,.8932,-.0404;-1.4273,.5506,-.7641;2.8514,-.2259,-.669;.8002,-2.5795,-2.0868;-3.0053,3.3346,.0554;-1.6898,-1.7385,1.1594;3.1982,-1.1067,-1.1778;3.9127,-1.4976,-.6513;-2.3951,.5002,-.5726;-2.6394,1.3643,-.051;2.4166,-1.789,-1.2038;-2.5135,-.3231,.0513;-2.9528,2.6056,.6867;-2.1773,2.8122,1.2241;1.2606,-2.7101,-1.2485;.629,-2.4191,-.5789;-2.5958,-1.5216,.9055;-3.0231,-1.2721,1.7345;2.9339,1.1236,.6906; 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 1642 GEPOL Volume 1066.3635 GEPOL Surface-area 818.0397 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16287907 675.02205279 -1457.18493186 -2414.50767366 957.32274180 -0.15667645 -1559.38360386 777.22072478 2.00635875 46.000023149193 46.000023149193 92.000046298386 -49.260261864478 -4.186829737905 -53.447091602384 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 -682.0919 -681.5934 -681.5840 -532.0617 -532.0222 -531.2312 -531.2303 -531.2091 -530.7121 -192.2110 -35.7602 -34.5563 -34.2813 -32.4631 -32.4377 -31.1892 -31.1054 -30.9885 -30.4270 -18.0125 -17.6840 -17.6608 -17.5921 -17.1725 -16.7092 -16.6686 -16.6683 -16.0418 -15.2992 -15.2356 -13.9065 -13.7460 -13.2643 -13.1191 -12.9911 -12.9183 -12.7828 -12.6276 -12.2279 -12.1462 -11.6178 -11.4222 -11.0870 -11.0323 -10.9411 -10.4899 2.5539 3.3533 3.7049 4.3091 4.8618 5.3761 5.7024 5.7603 6.7673 7.4009 7.6974 8.1613 8.4109 9.3776 9.7376 9.8171 10.3101 12.4420 12.6383 13.3486 14.7849 20.4289 21.5323 21.7721 22.1503 22.6442 23.1765 23.6490 23.8003 24.1956 24.9502 25.4805 25.9157 26.0512 26.0888 26.6968 26.8117 27.3309 27.8170 28.0452 28.4882 29.6506 30.1575 30.6497 30.7154 31.0194 31.2756 31.5913 31.8552 32.2089 32.2637 32.6404 32.8526 33.2481 33.6181 33.8441 34.4417 35.0202 35.3242 35.7318 35.8925 36.3686 36.5081 37.2884 37.7933 38.3531 40.1312 40.6326 42.4191 44.8135 45.7940 45.9937 46.2131 46.3417 46.4705 46.9345 47.1819 47.3121 47.4485 47.6002 47.6776 47.6954 48.0875 48.2991 48.5271 48.6675 48.7743 48.8477 49.2555 49.4043 49.7617 49.9450 51.2823 51.9800 52.1970 52.7472 54.2254 56.8305 62.0813 64.6075 64.6524 64.8386 65.4636 66.7134 67.3350 68.5473 70.5398 71.7771 71.9093 72.1243 72.3930 73.1919 76.1819 77.9471 78.3479 79.7697 83.0252 87.4382 88.7272 88.7962 270.3886 687.5021 687.9307 691.2058 694.1597 697.2861 697.4075 889.8149 891.1390 898.8896 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 0.710584 -0.424854 -0.397525 -0.401427 -0.772957 0.522916 0.542335 0.491339 0.491470 0.489997 -0.857657 0.516956 -0.880587 0.519995 0.522220 0.518754 -0.853526 0.488938 -0.854642 0.492230 -0.853665 0.491908 0.497201 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 4.2894 9.4249 9.3975 9.4014 8.7730 0.4771 0.4577 0.5087 0.5085 0.5100 8.8577 0.4830 8.8806 0.4800 0.4778 0.4812 8.8535 0.5111 8.8546 0.5078 8.8537 0.5081 0.5028 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 0.7106 -0.4249 -0.3975 -0.4014 -0.7730 0.5229 0.5423 0.4913 0.4915 0.4900 -0.8577 0.5170 -0.8806 0.5200 0.5222 0.5188 -0.8535 0.4889 -0.8546 0.4922 -0.8537 0.4919 0.4972 3.6476 0.9801 1.0043 1.0021 1.8774 0.7510 0.7192 0.7440 0.7436 0.7487 1.7495 0.7227 1.7256 0.7534 0.7489 0.7536 1.7346 0.7500 1.7341 0.7469 1.7345 0.7434 0.7338 3.6476 0.9801 1.0043 1.0021 1.8774 0.7510 0.7192 0.7440 0.7436 0.7487 1.7495 0.7227 1.7256 0.7534 0.7489 0.7536 1.7346 0.7500 1.7341 0.7469 1.7345 0.7434 0.7338 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7947 0.9625 0.9544 0.8552 0.1369 0.2560 0.7246 0.6096 0.4573 0.7441 0.7443 0.7396 0.7203 0.5215 0.5228 0.5235 0.2299 0.2264 0.2309 0.7404 0.7370 0.7438 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007995501 -782.101609137905 -5.56820 5.35312 -0.21509 -6.90791 5.50532 -1.40259 -2.78090 3.10983 0.32894 1.45662 3.70243 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:.9345,.8241,.3519;.2121,.5334,-.8421;.4845,2.0367,.8702;.7055,-.197,1.2759;2.3424,.9,-.0463;-1.4298,.5509,-.7682;2.8536,-.2229,-.6674;.7999,-2.5687,-2.0859;-3.0018,3.3347,.0559;-1.6887,-1.7409,1.1553;3.2013,-1.106,-1.1712;3.9104,-1.4966,-.6379;-2.397,.5019,-.5705;-2.6388,1.3668,-.0499;2.4183,-1.7864,-1.1992;-2.5127,-.3196,.0552;-2.9463,2.6085,.6894;-2.1675,2.814,1.2218;1.2597,-2.7061,-1.2483;.6294,-2.4186,-.576;-2.5958,-1.5191,.9083;-3.0183,-1.2703,1.7399;2.9267,1.1324,.6865; 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 675.6275583868 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 1.993e-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 0.012 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:.9345,.8241,.3519;.2121,.5334,-.8421;.4845,2.0367,.8702;.7055,-.197,1.2759;2.3424,.9,-.0463;-1.4298,.5509,-.7682;2.8536,-.2229,-.6674;.7999,-2.5687,-2.0859;-3.0018,3.3347,.0559;-1.6887,-1.7409,1.1553;3.2013,-1.106,-1.1712;3.9104,-1.4966,-.6379;-2.397,.5019,-.5705;-2.6388,1.3668,-.0499;2.4183,-1.7864,-1.1992;-2.5127,-.3196,.0552;-2.9463,2.6085,.6894;-2.1675,2.814,1.2218;1.2597,-2.7061,-1.2483;.6294,-2.4186,-.576;-2.5958,-1.5191,.9083;-3.0183,-1.2703,1.7399;2.9267,1.1324,.6865; 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 1640 GEPOL Volume 1065.9183 GEPOL Surface-area 816.4010 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16303282 675.62755839 -1457.79059121 -2415.69725344 957.90666223 -0.15640400 -1559.38718791 777.22415509 2.00635451 46.000022762598 46.000022762598 92.000045525196 -49.260596052855 -4.186894043240 -53.447490096095 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 -682.0938 -681.5968 -681.5880 -532.0682 -532.0208 -531.2295 -531.2289 -531.2074 -530.7107 -192.2049 -35.7669 -34.5608 -34.2894 -32.4648 -32.4445 -31.1887 -31.1032 -30.9883 -30.4229 -18.0110 -17.6828 -17.6641 -17.5927 -17.1754 -16.7133 -16.6804 -16.6733 -16.0442 -15.3040 -15.2432 -13.9034 -13.7422 -13.2695 -13.1191 -12.9896 -12.9185 -12.7878 -12.6286 -12.2298 -12.1506 -11.6215 -11.4197 -11.0867 -11.0317 -10.9411 -10.4892 2.5548 3.3589 3.7049 4.3107 4.8634 5.3749 5.7042 5.7661 6.7804 7.4007 7.7137 8.1568 8.4221 9.3698 9.7343 9.8193 10.2919 12.4423 12.6394 13.3666 14.7999 20.4321 21.5378 21.7757 22.1457 22.6474 23.1863 23.6571 23.7990 24.2072 24.9423 25.4874 25.9095 26.0498 26.0876 26.6854 26.8192 27.3253 27.8352 28.0375 28.4815 29.6570 30.1741 30.6259 30.7065 31.0139 31.2616 31.5845 31.8625 32.1949 32.2604 32.6496 32.8587 33.2655 33.6353 33.8647 34.4385 35.0231 35.3476 35.7450 35.8999 36.4032 36.5186 37.3036 37.8356 38.3765 40.1266 40.6189 42.4005 44.8201 45.8040 45.9903 46.2096 46.3431 46.4633 46.9509 47.1838 47.3195 47.4542 47.6004 47.6782 47.6913 48.0929 48.3048 48.5200 48.6816 48.7962 48.8643 49.2554 49.4074 49.7758 49.9389 51.2734 51.9723 52.2055 52.7585 54.2621 56.8666 62.0909 64.6091 64.6555 64.8469 65.5025 66.7174 67.3687 68.5474 70.5713 71.7748 71.9276 72.1310 72.3939 73.1913 76.1280 77.9330 78.3675 79.6778 83.0468 87.4734 88.7507 88.8069 270.4123 687.5028 687.9343 691.2167 694.1541 697.2826 697.4019 889.8242 891.1691 898.9237 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 0.709388 -0.424740 -0.396712 -0.401179 -0.772819 0.523075 0.541965 0.491304 0.491471 0.490011 -0.857126 0.517046 -0.880472 0.519969 0.522257 0.518796 -0.853662 0.488852 -0.854716 0.492096 -0.853845 0.491927 0.497113 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 4.2906 9.4247 9.3967 9.4012 8.7728 0.4769 0.4580 0.5087 0.5085 0.5100 8.8571 0.4830 8.8805 0.4800 0.4777 0.4812 8.8537 0.5111 8.8547 0.5079 8.8538 0.5081 0.5029 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 0.7094 -0.4247 -0.3967 -0.4012 -0.7728 0.5231 0.5420 0.4913 0.4915 0.4900 -0.8571 0.5170 -0.8805 0.5200 0.5223 0.5188 -0.8537 0.4889 -0.8547 0.4921 -0.8538 0.4919 0.4971 3.6493 0.9804 1.0052 1.0025 1.8778 0.7508 0.7198 0.7440 0.7436 0.7488 1.7502 0.7226 1.7257 0.7536 0.7489 0.7535 1.7345 0.7503 1.7340 0.7472 1.7342 0.7434 0.7339 3.6493 0.9804 1.0052 1.0025 1.8778 0.7508 0.7198 0.7440 0.7436 0.7488 1.7502 0.7226 1.7257 0.7536 0.7489 0.7535 1.7345 0.7503 1.7340 0.7472 1.7342 0.7434 0.7339 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.7950 0.9631 0.9540 0.8553 0.1369 0.2563 0.7247 0.6094 0.4576 0.7441 0.7442 0.7395 0.7203 0.5217 0.5228 0.5236 0.2300 0.2262 0.2308 0.7403 0.7368 0.7438 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008012771 -782.101618033264 -5.53397 5.33285 -0.20112 -6.79860 5.42519 -1.37341 -2.72101 3.06537 0.34436 1.43013 3.63511 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:.9345,.8241,.3519;.2121,.5334,-.8421;.4845,2.0367,.8702;.7055,-.197,1.2759;2.3424,.9,-.0463;-1.4298,.5509,-.7682;2.8536,-.2229,-.6674;.7999,-2.5687,-2.0859;-3.0018,3.3347,.0559;-1.6887,-1.7409,1.1553;3.2013,-1.106,-1.1712;3.9104,-1.4966,-.6379;-2.397,.5019,-.5705;-2.6388,1.3668,-.0499;2.4183,-1.7864,-1.1992;-2.5127,-.3196,.0552;-2.9463,2.6085,.6894;-2.1675,2.814,1.2218;1.2597,-2.7061,-1.2483;.6294,-2.4186,-.576;-2.5958,-1.5191,.9083;-3.0183,-1.2703,1.7399;2.9267,1.1324,.6865; 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 675.6275583868 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 1.993e-02 Time for diagonalization 0.018 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 0.034 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:.9345,.8241,.3519;.2121,.5334,-.8421;.4845,2.0367,.8702;.7055,-.197,1.2759;2.3424,.9,-.0463;-1.4298,.5509,-.7682;2.8536,-.2229,-.6674;.7999,-2.5687,-2.0859;-3.0018,3.3347,.0559;-1.6887,-1.7409,1.1553;3.2013,-1.106,-1.1712;3.9104,-1.4966,-.6379;-2.397,.5019,-.5705;-2.6388,1.3668,-.0499;2.4183,-1.7864,-1.1992;-2.5127,-.3196,.0552;-2.9463,2.6085,.6894;-2.1675,2.814,1.2218;1.2597,-2.7061,-1.2483;.6294,-2.4186,-.576;-2.5958,-1.5191,.9083;-3.0183,-1.2703,1.7399;2.9267,1.1324,.6865; 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 1640 GEPOL Volume 1065.9183 GEPOL Surface-area 816.4010 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16305275 675.62755839 -1457.79061113 -2415.69847629 957.90786516 -0.15640400 -1559.38860474 777.22555199 2.00635273 46.000022763029 46.000022763029 92.000045526058 -49.260633240541 -4.186895758763 -53.447528999304 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 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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 -682.0949 -681.5996 -681.5904 -532.0760 -532.0224 -531.2302 -531.2290 -531.2142 -530.6999 -192.2065 -35.7678 -34.5617 -34.2906 -32.4658 -32.4464 -31.1896 -31.1036 -30.9893 -30.4198 -18.0109 -17.6841 -17.6646 -17.5944 -17.1753 -16.7134 -16.6823 -16.6733 -16.0440 -15.3047 -15.2439 -13.9039 -13.7428 -13.2698 -13.1199 -12.9899 -12.9199 -12.7891 -12.6294 -12.2303 -12.1516 -11.6225 -11.4186 -11.0877 -11.0324 -10.9421 -10.4869 2.5546 3.3584 3.7048 4.3108 4.8634 5.3749 5.7039 5.7654 6.7803 7.4006 7.7135 8.1565 8.4217 9.3694 9.7339 9.8187 10.2917 12.4421 12.6393 13.3660 14.7993 20.4319 21.5376 21.7754 22.1451 22.6469 23.1863 23.6564 23.7984 24.2069 24.9421 25.4875 25.9095 26.0487 26.0872 26.6853 26.8188 27.3251 27.8347 28.0377 28.4812 29.6573 30.1739 30.6257 30.7060 31.0131 31.2610 31.5843 31.8613 32.1946 32.2599 32.6493 32.8583 33.2649 33.6350 33.8642 34.4379 35.0228 35.3472 35.7441 35.8995 36.4028 36.5182 37.3030 37.8350 38.3761 40.1272 40.6197 42.4002 44.8196 45.8033 45.9898 46.2087 46.3418 46.4623 46.9503 47.1834 47.3190 47.4537 47.6002 47.6774 47.6904 48.0923 48.3042 48.5212 48.6812 48.7966 48.8640 49.2547 49.4070 49.7751 49.9382 51.2744 51.9725 52.2055 52.7575 54.2614 56.8668 62.0916 64.6088 64.6550 64.8461 65.5022 66.7182 67.3680 68.5458 70.5712 71.7746 71.9266 72.1306 72.3939 73.1917 76.1268 77.9324 78.3671 79.6775 83.0477 87.4727 88.7498 88.8060 270.4110 687.5003 687.9327 691.2141 694.1589 697.2807 697.4003 889.8228 891.1668 898.9219 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 0.709335 -0.424741 -0.396728 -0.401193 -0.772634 0.523080 0.541965 0.491306 0.491510 0.490012 -0.857241 0.517083 -0.880484 0.519988 0.522287 0.518798 -0.853751 0.488886 -0.854724 0.492104 -0.853839 0.491922 0.497059 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 4.2907 9.4247 9.3967 9.4012 8.7726 0.4769 0.4580 0.5087 0.5085 0.5100 8.8572 0.4829 8.8805 0.4800 0.4777 0.4812 8.8538 0.5111 8.8547 0.5079 8.8538 0.5081 0.5029 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 0.7093 -0.4247 -0.3967 -0.4012 -0.7726 0.5231 0.5420 0.4913 0.4915 0.4900 -0.8572 0.5171 -0.8805 0.5200 0.5223 0.5188 -0.8538 0.4889 -0.8547 0.4921 -0.8538 0.4919 0.4971 3.6494 0.9804 1.0052 1.0025 1.8780 0.7508 0.7198 0.7440 0.7436 0.7488 1.7501 0.7226 1.7257 0.7535 0.7489 0.7535 1.7344 0.7503 1.7340 0.7472 1.7342 0.7434 0.7339 3.6494 0.9804 1.0052 1.0025 1.8780 0.7508 0.7198 0.7440 0.7436 0.7488 1.7501 0.7226 1.7257 0.7535 0.7489 0.7535 1.7344 0.7503 1.7340 0.7472 1.7342 0.7434 0.7339 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7950 0.9631 0.9540 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