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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.5177,.9266,.2222;-1.5842,.7274,1.0833;-.3569,2.271,-.0799;.6623,.4304,.7948;-.8239,.1902,-1.0459;-.802,-.8513,-.963;-.2821,.488,-1.8752;2.5306,2.4801,-1.3745;-1.0899,-3.899,1.7293;-.4791,-.8059,3.5685;.5106,.9419,-3.0414;1.3774,1.2194,-2.6528;-.7899,-2.2961,-.8415;-1.0403,-2.5609,.0873;.1031,1.7589,-3.3518;.128,-2.5753,-.9401;-1.4252,-3.0024,1.6265;-.8573,-2.4538,2.214;2.7939,1.6708,-1.826;2.8548,1.0201,-1.1183;.1523,-1.4199,3.1733;.5809,-.8964,2.4813; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 661.2330674365 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 0.010 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 0.026 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.5177,.9266,.2222;-1.5842,.7274,1.0833;-.3569,2.271,-.0799;.6623,.4304,.7948;-.8239,.1902,-1.0459;-.802,-.8513,-.963;-.2821,.488,-1.8752;2.5306,2.4801,-1.3745;-1.0899,-3.899,1.7293;-.4791,-.8059,3.5685;.5106,.9419,-3.0414;1.3774,1.2194,-2.6528;-.7899,-2.2961,-.8415;-1.0403,-2.5609,.0873;.1031,1.7589,-3.3518;.128,-2.5753,-.9401;-1.4252,-3.0024,1.6265;-.8573,-2.4538,2.214;2.7939,1.6708,-1.826;2.8548,1.0201,-1.1183;.1523,-1.4199,3.1733;.5809,-.8964,2.4813; 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 1576 GEPOL Volume 1055.9613 GEPOL Surface-area 807.4801 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72527296 661.23306744 -1442.95834039 -2401.72034709 958.76200670 -0.07106064 -1558.65221936 776.92694641 2.00617603 46.000049089243 46.000049089243 92.000098178486 -49.233172759386 -4.184588208122 -53.417760967508 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.6956 -681.5949 -681.5602 -531.0722 -530.6777 -530.5875 -530.5395 -530.5358 -530.1984 -192.2010 -35.6714 -34.3553 -34.3412 -31.4221 -30.7797 -30.6114 -30.4235 -30.2017 -29.8906 -17.6345 -17.3659 -16.3309 -16.2780 -16.2039 -16.1490 -15.9848 -15.9357 -15.2840 -15.0047 -13.5339 -13.0812 -13.0651 -12.9660 -12.6522 -12.4651 -12.4128 -12.1753 -11.9832 -11.8664 -11.5162 -11.2882 -10.5471 -10.4151 -10.3268 -10.2903 -10.0911 3.0900 3.4729 4.3730 4.8339 5.2123 5.9650 6.3401 6.6510 7.1873 7.7540 8.1816 8.5300 8.7272 9.4145 10.4001 10.4439 11.5289 12.9866 13.8936 14.9805 21.9203 22.5571 22.6482 23.1099 23.4535 24.0062 24.3103 25.0569 25.2412 25.6322 26.0788 26.6547 26.8555 27.1555 27.5263 28.0987 28.5393 28.8784 29.7062 29.8967 30.2101 30.7920 31.1707 31.5718 31.6799 31.7638 32.1421 32.4024 32.4509 32.6608 33.1566 33.5935 33.8804 34.0444 34.3101 34.6792 35.1122 35.3477 35.5725 36.0152 36.7318 37.3027 37.5062 38.0595 40.5970 40.7795 42.0575 45.2063 45.9617 46.0393 47.1865 47.4797 47.6106 47.8061 47.9220 48.0859 48.1144 48.2058 48.2841 48.3609 48.5006 48.6848 48.6859 48.9048 49.0199 49.1519 49.2746 49.3564 49.9263 51.8210 51.8563 52.5663 52.7359 53.2479 53.9440 56.0039 57.0210 60.4825 64.9008 65.5249 66.9461 67.1871 68.4935 68.7672 69.4256 69.6382 70.1147 72.4830 72.5746 74.6020 74.7439 75.7141 77.0063 80.5657 82.7196 87.9718 88.9284 89.0307 270.2604 687.2196 688.1101 692.0605 694.3941 696.0982 698.7074 890.4496 891.4043 899.3085 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.692775 -0.392671 -0.395471 -0.407454 -0.817913 0.531331 0.525973 0.475408 0.463651 0.470878 -0.901028 0.478021 -0.909067 0.479962 0.475107 0.473195 -0.910556 0.465875 -0.864480 0.475811 -0.878126 0.468776 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3072 9.3927 9.3955 9.4075 8.8179 0.4687 0.4740 0.5246 0.5363 0.5291 8.9010 0.5220 8.9091 0.5200 0.5249 0.5268 8.9106 0.5341 8.8645 0.5242 8.8781 0.5312 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 0.6928 -0.3927 -0.3955 -0.4075 -0.8179 0.5313 0.5260 0.4754 0.4637 0.4709 -0.9010 0.4780 -0.9091 0.4800 0.4751 0.4732 -0.9106 0.4659 -0.8645 0.4758 -0.8781 0.4688 3.6847 1.0065 1.0027 0.9980 1.8147 0.7361 0.7444 0.7595 0.7694 0.7635 1.6734 0.7957 1.6612 0.7973 0.7596 0.7614 1.6403 0.8077 1.6977 0.7601 1.6776 0.7844 3.6847 1.0065 1.0027 0.9980 1.8147 0.7361 0.7444 0.7595 0.7694 0.7635 1.6734 0.7957 1.6612 0.7973 0.7596 0.7614 1.6403 0.8077 1.6977 0.7601 1.6776 0.7844 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9712 0.9658 0.9036 0.7648 0.4910 0.5043 0.2400 0.2347 0.7577 0.7701 0.7632 0.6353 0.7587 0.1592 0.6121 0.7597 0.1834 0.6543 0.1533 0.7559 0.7313 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007771976 -781.663608604674 5.31495 -3.23911 2.07584 -10.81278 10.02932 -0.78345 -4.05909 3.66270 -0.39638 2.25389 5.72894 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.5187,.9256,.221;-1.5842,.7251,1.0847;-.3606,2.27,-.0815;.6625,.4307,.7925;-.8253,.1889,-1.0476;-.807,-.8527,-.965;-.2787,.4841,-1.8749;2.5317,2.4781,-1.3695;-1.0896,-3.8958,1.7301;-.4681,-.8141,3.5796;.5103,.9412,-3.0418;1.3756,1.2174,-2.6499;-.7912,-2.298,-.8434;-1.0381,-2.56,.0867;.1029,1.7592,-3.3492;.1258,-2.5776,-.9452;-1.4258,-3.0001,1.624;-.8585,-2.4486,2.2089;2.7936,1.6681,-1.8207;2.8558,1.018,-1.1122;.1615,-1.4159,3.1667;.5714,-.88,2.4769; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 661.3777076163 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 2.072e-02 Time for diagonalization 0.009 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 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.5187,.9256,.221;-1.5842,.7251,1.0847;-.3606,2.27,-.0815;.6625,.4307,.7925;-.8253,.1889,-1.0476;-.807,-.8527,-.965;-.2787,.4841,-1.8749;2.5317,2.4781,-1.3695;-1.0896,-3.8958,1.7301;-.4681,-.8141,3.5796;.5103,.9412,-3.0418;1.3756,1.2174,-2.6499;-.7912,-2.298,-.8434;-1.0381,-2.56,.0867;.1029,1.7592,-3.3492;.1258,-2.5776,-.9452;-1.4258,-3.0001,1.624;-.8585,-2.4486,2.2089;2.7936,1.6681,-1.8207;2.8558,1.018,-1.1122;.1615,-1.4159,3.1667;.5714,-.88,2.4769; 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 1574 GEPOL Volume 1055.8363 GEPOL Surface-area 807.2844 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72539501 661.37770762 -1443.10310263 -2401.99711155 958.89400892 -0.07098089 -1558.65675672 776.93136171 2.00617047 46.000053015802 46.000053015802 92.000106031605 -49.233816231722 -4.184606701647 -53.418422933369 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7043 -681.5996 -681.5616 -531.0775 -530.6775 -530.5890 -530.5307 -530.5193 -530.2053 -192.2102 -35.6732 -34.3581 -34.3440 -31.4240 -30.7779 -30.6202 -30.4312 -30.2076 -29.8984 -17.6352 -17.3639 -16.3342 -16.2831 -16.2010 -16.1620 -15.9894 -15.9405 -15.2856 -15.0063 -13.5357 -13.0842 -13.0650 -12.9688 -12.6536 -12.4663 -12.4156 -12.1795 -11.9846 -11.8703 -11.5208 -11.2937 -10.5489 -10.4144 -10.3277 -10.2902 -10.0961 3.0939 3.4793 4.3817 4.8351 5.2147 5.9678 6.3610 6.6606 7.1847 7.7445 8.1920 8.5437 8.7211 9.4149 10.4101 10.4428 11.5154 12.9730 13.8945 14.9726 21.9187 22.5599 22.6451 23.1346 23.4525 24.0032 24.3163 25.0690 25.2466 25.6393 26.0808 26.6555 26.8547 27.1621 27.5354 28.0965 28.5448 28.8835 29.7126 29.8964 30.2166 30.8032 31.1925 31.5862 31.6857 31.7671 32.1401 32.4114 32.4525 32.6599 33.1533 33.5953 33.8718 34.0497 34.3094 34.6896 35.1103 35.3405 35.5647 35.9977 36.7249 37.3032 37.4901 38.0553 40.6072 40.7992 42.0810 45.1916 45.9586 46.0387 47.1858 47.4946 47.6184 47.8014 47.9192 48.0774 48.1112 48.2018 48.2878 48.3549 48.4939 48.6779 48.6828 48.8983 49.0093 49.1529 49.2439 49.3701 49.9313 51.8539 51.8671 52.5639 52.7457 53.2588 53.9412 56.0144 57.0124 60.4600 64.8982 65.6771 66.9426 67.1707 68.4791 68.7607 69.4073 69.6248 70.0973 72.4727 72.7009 74.5931 74.7268 75.7214 76.9896 80.5474 82.7097 87.9730 88.9136 89.0243 270.2353 687.2367 688.1495 692.0721 694.3867 696.1099 698.7023 890.4386 891.4011 899.3014 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.693929 -0.393532 -0.395122 -0.407277 -0.818157 0.531235 0.526004 0.475368 0.463827 0.470474 -0.900737 0.478042 -0.909172 0.480041 0.475189 0.473134 -0.910140 0.465794 -0.864588 0.475712 -0.878637 0.468611 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3061 9.3935 9.3951 9.4073 8.8182 0.4688 0.4740 0.5246 0.5362 0.5295 8.9007 0.5220 8.9092 0.5200 0.5248 0.5269 8.9101 0.5342 8.8646 0.5243 8.8786 0.5314 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 0.6939 -0.3935 -0.3951 -0.4073 -0.8182 0.5312 0.5260 0.4754 0.4638 0.4705 -0.9007 0.4780 -0.9092 0.4800 0.4752 0.4731 -0.9101 0.4658 -0.8646 0.4757 -0.8786 0.4686 3.6831 1.0055 1.0032 0.9986 1.8147 0.7363 0.7442 0.7596 0.7692 0.7637 1.6738 0.7957 1.6610 0.7971 0.7595 0.7615 1.6409 0.8078 1.6974 0.7602 1.6768 0.7850 3.6831 1.0055 1.0032 0.9986 1.8147 0.7363 0.7442 0.7596 0.7692 0.7637 1.6738 0.7957 1.6610 0.7971 0.7595 0.7615 1.6409 0.8078 1.6974 0.7602 1.6768 0.7850 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9701 0.9664 0.9025 0.7646 0.4912 0.5041 0.2400 0.2348 0.7577 0.7699 0.7638 0.6356 0.7586 0.1588 0.6119 0.7598 0.1835 0.6550 0.1526 0.7559 0.7305 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007776074 -781.663710956451 5.31780 -3.25192 2.06588 -10.80233 10.02353 -0.77881 -4.03743 3.65857 -0.37886 2.24008 5.69382 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.5226,.9231,.2174;-1.5824,.7143,1.0893;-.3775,2.2683,-.0859;.6653,.4355,.7818;-.8325,.1851,-1.0508;-.8178,-.8564,-.9692;-.2826,.4789,-1.8771;2.5344,2.4711,-1.3515;-1.0944,-3.8854,1.7297;-.4362,-.8317,3.6133;.5131,.9354,-3.0385;1.3748,1.2101,-2.6399;-.7978,-2.3034,-.8529;-1.0377,-2.5652,.0788;.1062,1.755,-3.3417;.1174,-2.5842,-.9637;-1.4248,-2.9881,1.6189;-.8477,-2.4371,2.1927;2.7946,1.6591,-1.8006;2.8555,1.0109,-1.0898;.1895,-1.4004,3.1502;.5485,-.8312,2.4594; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 661.8290522442 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 0.010 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 0.031 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.5226,.9231,.2174;-1.5824,.7143,1.0893;-.3775,2.2683,-.0859;.6653,.4355,.7818;-.8325,.1851,-1.0508;-.8178,-.8564,-.9692;-.2826,.4789,-1.8771;2.5344,2.4711,-1.3515;-1.0944,-3.8854,1.7297;-.4362,-.8317,3.6133;.5131,.9354,-3.0385;1.3748,1.2101,-2.6399;-.7978,-2.3034,-.8529;-1.0377,-2.5652,.0788;.1062,1.755,-3.3417;.1174,-2.5842,-.9637;-1.4248,-2.9881,1.6189;-.8477,-2.4371,2.1927;2.7946,1.6591,-1.8006;2.8555,1.0109,-1.0898;.1895,-1.4004,3.1502;.5485,-.8312,2.4594; 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 1578 GEPOL Volume 1056.0119 GEPOL Surface-area 807.2424 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72564811 661.82905224 -1443.55470035 -2402.90116328 959.34646293 -0.07081403 -1558.65484537 776.92919726 2.00617360 46.000050320288 46.000050320288 92.000100640575 -49.233390990243 -4.184482294363 -53.417873284605 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7483 -681.6132 -681.5515 -531.0804 -530.6679 -530.6078 -530.5258 -530.4970 -530.2268 -192.2278 -35.6812 -34.3806 -34.3421 -31.4257 -30.7739 -30.6105 -30.4247 -30.2179 -29.9127 -17.6375 -17.3612 -16.3419 -16.2902 -16.1934 -16.1635 -15.9984 -15.9404 -15.2904 -15.0108 -13.5412 -13.0905 -13.0575 -12.9765 -12.6528 -12.4664 -12.4192 -12.1892 -11.9851 -11.8790 -11.5345 -11.3095 -10.5502 -10.4121 -10.3255 -10.2869 -10.1101 3.0964 3.4885 4.3833 4.8341 5.2148 5.9731 6.3591 6.6950 7.1809 7.7222 8.2115 8.5595 8.7019 9.4042 10.4160 10.4357 11.4909 12.9497 13.9119 14.9624 21.9084 22.5653 22.6500 23.2106 23.4449 24.0035 24.3222 25.0996 25.2523 25.6446 26.0757 26.6572 26.8438 27.1469 27.5448 28.0840 28.5353 28.9000 29.7081 29.9013 30.2213 30.8182 31.2381 31.5734 31.6915 31.7672 32.1143 32.4146 32.4489 32.6595 33.1499 33.6022 33.8421 34.0658 34.3028 34.7087 35.1033 35.3316 35.5556 35.9928 36.7100 37.3003 37.4574 38.0589 40.6158 40.8010 42.1357 45.1632 45.9230 46.0415 47.1876 47.5233 47.6645 47.7925 47.9084 48.0727 48.0986 48.1880 48.2968 48.3535 48.4991 48.6591 48.6773 48.8807 48.9783 49.1412 49.2284 49.4117 49.9586 51.8564 51.9424 52.5485 52.7556 53.3047 53.9416 56.0328 56.9778 60.4174 64.9013 65.9185 66.9321 67.1463 68.4520 68.7462 69.3751 69.5893 70.0636 72.4583 72.7758 74.4985 74.6559 75.7260 76.9625 80.5280 82.6910 87.9939 88.8873 89.0087 270.1858 687.2654 688.2251 692.0641 694.3562 696.1047 698.6896 890.3997 891.4062 899.2954 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.696664 -0.395268 -0.394071 -0.407309 -0.818297 0.531045 0.526039 0.475168 0.464317 0.469709 -0.900219 0.478067 -0.909367 0.480114 0.475542 0.473113 -0.909220 0.465434 -0.864702 0.475321 -0.880802 0.468723 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3033 9.3953 9.3941 9.4073 8.8183 0.4690 0.4740 0.5248 0.5357 0.5303 8.9002 0.5219 8.9094 0.5199 0.5245 0.5269 8.9092 0.5346 8.8647 0.5247 8.8808 0.5313 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 0.6967 -0.3953 -0.3941 -0.4073 -0.8183 0.5310 0.5260 0.4752 0.4643 0.4697 -0.9002 0.4781 -0.9094 0.4801 0.4755 0.4731 -0.9092 0.4654 -0.8647 0.4753 -0.8808 0.4687 3.6793 1.0033 1.0049 0.9995 1.8148 0.7367 0.7439 0.7597 0.7688 0.7643 1.6747 0.7958 1.6606 0.7969 0.7592 0.7616 1.6422 0.8082 1.6968 0.7607 1.6734 0.7863 3.6793 1.0033 1.0049 0.9995 1.8148 0.7367 0.7439 0.7597 0.7688 0.7643 1.6747 0.7958 1.6606 0.7969 0.7592 0.7616 1.6422 0.8082 1.6968 0.7607 1.6734 0.7863 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9676 0.9682 0.8987 0.7643 0.4915 0.5040 0.2400 0.2348 0.7580 0.7696 0.7649 0.6367 0.7583 0.1577 0.6117 0.7598 0.1835 0.6569 0.1510 0.7561 0.7274 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007786176 -781.663839760982 5.32830 -3.29851 2.02979 -10.78225 10.00640 -0.77585 -3.98472 3.63265 -0.35207 2.20135 5.59540 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.5281,.9192,.2135;-1.5824,.705,1.0908;-.3912,2.2649,-.0892;.6656,.4371,.772;-.8394,.1808,-1.0541;-.8252,-.8604,-.9737;-.2855,.4732,-1.8785;2.5337,2.4645,-1.3327;-1.0941,-3.8753,1.7336;-.4049,-.8455,3.6383;.5171,.931,-3.0339;1.3772,1.2027,-2.6302;-.808,-2.3084,-.8639;-1.0418,-2.566,.0706;.1128,1.7525,-3.3359;.1066,-2.5894,-.9809;-1.4202,-2.9773,1.6152;-.8401,-2.424,2.1828;2.7946,1.6517,-1.7797;2.8506,1.0045,-1.068;.2159,-1.3867,3.1336;.5323,-.7904,2.4406; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 662.4158542706 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 2.058e-02 Time for diagonalization 0.009 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 0.034 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.5281,.9192,.2135;-1.5824,.705,1.0908;-.3912,2.2649,-.0892;.6656,.4371,.772;-.8394,.1808,-1.0541;-.8252,-.8604,-.9737;-.2855,.4732,-1.8785;2.5337,2.4645,-1.3327;-1.0941,-3.8753,1.7336;-.4049,-.8455,3.6383;.5171,.931,-3.0339;1.3772,1.2027,-2.6302;-.808,-2.3084,-.8639;-1.0418,-2.566,.0706;.1128,1.7525,-3.3359;.1066,-2.5894,-.9809;-1.4202,-2.9773,1.6152;-.8401,-2.424,2.1828;2.7946,1.6517,-1.7797;2.8506,1.0045,-1.068;.2159,-1.3867,3.1336;.5323,-.7904,2.4406; 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 1577 GEPOL Volume 1056.2392 GEPOL Surface-area 806.8890 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -781.72591539 662.41585427 -1444.14176966 -2404.07493047 959.93316080 -0.07058088 -1558.64681685 776.92090146 2.00618469 46.000052659808 46.000052659808 92.000105319616 -49.232162164718 -4.184423055969 -53.416585220687 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7571 -681.6205 -681.5639 -531.0880 -530.6642 -530.6108 -530.5273 -530.5124 -530.2302 -192.2381 -35.6921 -34.3923 -34.3515 -31.4327 -30.7719 -30.5943 -30.4081 -30.2180 -29.9137 -17.6456 -17.3609 -16.3429 -16.2930 -16.1922 -16.1557 -16.0010 -15.9365 -15.2972 -15.0163 -13.5446 -13.0958 -13.0511 -12.9855 -12.6534 -12.4664 -12.4236 -12.1923 -11.9879 -11.8819 -11.5443 -11.3209 -10.5526 -10.4115 -10.3238 -10.2811 -10.1144 3.0960 3.4933 4.3768 4.8336 5.2133 5.9770 6.3372 6.7255 7.1825 7.7086 8.2232 8.5674 8.6903 9.3967 10.4181 10.4320 11.4868 12.9406 13.9320 14.9737 21.9038 22.5672 22.6588 23.2670 23.4395 24.0065 24.3281 25.1133 25.2525 25.6379 26.0702 26.6582 26.8265 27.1185 27.5393 28.0645 28.5245 28.9139 29.6971 29.8979 30.2285 30.8326 31.2635 31.5420 31.6958 31.7758 32.0899 32.4119 32.4444 32.6666 33.1544 33.6135 33.8280 34.0767 34.2977 34.7457 35.0923 35.3287 35.5647 35.9893 36.6987 37.2995 37.4422 38.0808 40.6180 40.7931 42.1602 45.1493 45.9123 46.0579 47.1906 47.5308 47.7122 47.7858 47.9029 48.0762 48.0950 48.1814 48.2986 48.3569 48.5081 48.6522 48.6780 48.8732 48.9704 49.1204 49.2402 49.4450 49.9900 51.8611 52.0035 52.5324 52.7611 53.3450 53.9556 56.0749 56.9639 60.4169 64.9114 66.0694 66.9179 67.1656 68.4163 68.7167 69.3474 69.5651 70.0465 72.4692 72.7256 74.4354 74.6048 75.7205 76.9455 80.5203 82.7126 88.0195 88.8912 89.0089 270.1716 687.2842 688.2774 692.0598 694.3365 696.1040 698.6907 890.3834 891.4281 899.3116 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.697435 -0.395357 -0.393254 -0.407453 -0.818046 0.530910 0.526121 0.475078 0.464528 0.469306 -0.899752 0.478021 -0.909341 0.480241 0.475672 0.473113 -0.908604 0.465101 -0.864860 0.475086 -0.883192 0.469248 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3026 9.3954 9.3933 9.4075 8.8180 0.4691 0.4739 0.5249 0.5355 0.5307 8.8998 0.5220 8.9093 0.5198 0.5243 0.5269 8.9086 0.5349 8.8649 0.5249 8.8832 0.5308 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 0.6974 -0.3954 -0.3933 -0.4075 -0.8180 0.5309 0.5261 0.4751 0.4645 0.4693 -0.8998 0.4780 -0.9093 0.4802 0.4757 0.4731 -0.9086 0.4651 -0.8649 0.4751 -0.8832 0.4692 3.6780 1.0032 1.0060 1.0000 1.8151 0.7369 0.7437 0.7598 0.7686 0.7646 1.6754 0.7958 1.6608 0.7967 0.7591 0.7616 1.6428 0.8086 1.6965 0.7612 1.6701 0.7869 3.6780 1.0032 1.0060 1.0000 1.8151 0.7369 0.7437 0.7598 0.7686 0.7646 1.6754 0.7958 1.6608 0.7967 0.7591 0.7616 1.6428 0.8086 1.6965 0.7612 1.6701 0.7869 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9674 0.9696 0.8948 0.7649 0.4913 0.5039 0.2406 0.2347 0.7581 0.7694 0.7654 0.6374 0.7582 0.1571 0.6116 0.7598 0.1833 0.6581 0.1502 0.7561 0.7240 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007799685 -781.663880172541 5.34780 -3.35041 1.99739 -10.74970 9.98147 -0.76823 -3.93039 3.60726 -0.32313 2.16429 5.50120 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.5292,.919,.2124;-1.5824,.7043,1.0899;-.3923,2.2647,-.0897;.6654,.4371,.7697;-.8408,.1808,-1.0548;-.8258,-.8605,-.975;-.2873,.4736,-1.8791;2.5317,2.464,-1.3296;-1.0927,-3.8745,1.7336;-.4045,-.8346,3.6275;.5182,.9309,-3.0328;1.3781,1.2029,-2.6286;-.8105,-2.3084,-.8653;-1.0439,-2.5658,.0695;.1144,1.7521,-3.3364;.1041,-2.5895,-.9824;-1.4179,-2.976,1.6162;-.837,-2.4241,2.1844;2.7937,1.6517,-1.7765;2.8481,1.004,-1.0653;.213,-1.3859,3.1374;.5431,-.8019,2.4449; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 662.5002636456 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 2.058e-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 0.020 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.5292,.919,.2124;-1.5824,.7043,1.0899;-.3923,2.2647,-.0897;.6654,.4371,.7697;-.8408,.1808,-1.0548;-.8258,-.8605,-.975;-.2873,.4736,-1.8791;2.5317,2.464,-1.3296;-1.0927,-3.8745,1.7336;-.4045,-.8346,3.6275;.5182,.9309,-3.0328;1.3781,1.2029,-2.6286;-.8105,-2.3084,-.8653;-1.0439,-2.5658,.0695;.1144,1.7521,-3.3364;.1041,-2.5895,-.9824;-1.4179,-2.976,1.6162;-.837,-2.4241,2.1844;2.7937,1.6517,-1.7765;2.8481,1.004,-1.0653;.213,-1.3859,3.1374;.5431,-.8019,2.4449; 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 1579 GEPOL Volume 1056.0535 GEPOL Surface-area 806.7758 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -781.72586320 662.50026365 -1444.22612684 -2404.23790338 960.01177654 -0.07054952 -1558.66302145 776.93715825 2.00616357 46.000051791625 46.000051791625 92.000103583251 -49.234217881396 -4.184568819072 -53.418786700468 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7449 -681.6164 -681.5666 -531.0877 -530.6674 -530.6081 -530.5255 -530.4993 -530.2302 -192.2317 -35.6891 -34.3838 -34.3528 -31.4330 -30.7735 -30.6145 -30.4290 -30.2217 -29.9184 -17.6447 -17.3605 -16.3417 -16.2934 -16.1947 -16.1790 -16.0034 -15.9468 -15.2970 -15.0151 -13.5431 -13.0944 -13.0574 -12.9827 -12.6547 -12.4687 -12.4246 -12.1922 -11.9875 -11.8819 -11.5402 -11.3173 -10.5519 -10.4121 -10.3263 -10.2898 -10.1140 3.0995 3.4989 4.3851 4.8363 5.2152 5.9780 6.3666 6.7185 7.1855 7.7181 8.2199 8.5676 8.6931 9.4000 10.4205 10.4278 11.4963 12.9474 13.9288 14.9764 21.9050 22.5657 22.6605 23.2568 23.4392 24.0107 24.3297 25.1078 25.2563 25.6464 26.0733 26.6599 26.8396 27.1317 27.5503 28.0704 28.5252 28.9159 29.6950 29.9008 30.2308 30.8262 31.2559 31.5492 31.7056 31.7731 32.0897 32.4110 32.4469 32.6637 33.1584 33.6217 33.8364 34.0726 34.2985 34.7453 35.0981 35.3390 35.5760 35.9966 36.7072 37.3058 37.4514 38.0946 40.6184 40.7973 42.1504 45.1584 45.9277 46.0634 47.1899 47.5297 47.6866 47.7785 47.9011 48.0740 48.0936 48.1800 48.2956 48.3478 48.5015 48.6503 48.6771 48.8777 48.9775 49.1263 49.2302 49.4371 49.9842 51.8664 51.9821 52.5332 52.7587 53.3425 53.9556 56.0817 56.9818 60.4338 64.9139 66.0955 66.9219 67.1850 68.4241 68.7317 69.3544 69.5711 70.0527 72.4736 72.8628 74.4470 74.6098 75.7176 76.9515 80.5262 82.7261 88.0191 88.9033 89.0142 270.1886 687.2842 688.2716 692.0582 694.3389 696.0982 698.6928 890.3930 891.4342 899.3191 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.696532 -0.394783 -0.393391 -0.407693 -0.817919 0.530903 0.526124 0.475115 0.464506 0.469447 -0.899795 0.478023 -0.909186 0.480237 0.475637 0.473119 -0.908749 0.465334 -0.864886 0.475083 -0.882678 0.469021 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3035 9.3948 9.3934 9.4077 8.8179 0.4691 0.4739 0.5249 0.5355 0.5306 8.8998 0.5220 8.9092 0.5198 0.5244 0.5269 8.9087 0.5347 8.8649 0.5249 8.8827 0.5310 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 0.6965 -0.3948 -0.3934 -0.4077 -0.8179 0.5309 0.5261 0.4751 0.4645 0.4694 -0.8998 0.4780 -0.9092 0.4802 0.4756 0.4731 -0.9087 0.4653 -0.8649 0.4751 -0.8827 0.4690 3.6793 1.0040 1.0058 0.9994 1.8152 0.7369 0.7437 0.7597 0.7686 0.7645 1.6753 0.7958 1.6611 0.7967 0.7591 0.7616 1.6427 0.8083 1.6965 0.7612 1.6707 0.7868 3.6793 1.0040 1.0058 0.9994 1.8152 0.7369 0.7437 0.7597 0.7686 0.7645 1.6753 0.7958 1.6611 0.7967 0.7591 0.7616 1.6427 0.8083 1.6965 0.7612 1.6707 0.7868 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9682 0.9694 0.8954 0.7651 0.4912 0.5040 0.2407 0.2346 0.7581 0.7694 0.7653 0.6373 0.7582 0.1572 0.6118 0.7598 0.1831 0.6580 0.1498 0.7560 0.7252 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007800100 -781.663900510178 5.36018 -3.35313 2.00705 -10.74994 9.97659 -0.77334 -3.92966 3.59717 -0.33249 2.17643 5.53205 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.5336,.9163,.2087;-1.5837,.6995,1.0881;-.3993,2.2625,-.0925;.6637,.4362,.7632;-.846,.1788,-1.0582;-.8322,-.8628,-.9801;-.2894,.4708,-1.8808;2.5285,2.4598,-1.3152;-1.0903,-3.868,1.7358;-.3842,-.8344,3.6337;.5225,.9284,-3.0295;1.3805,1.1997,-2.6208;-.8196,-2.3109,-.8718;-1.0484,-2.5661,.0649;.1206,1.7502,-3.3342;.0943,-2.5929,-.9931;-1.413,-2.969,1.6163;-.829,-2.4173,2.1813;2.7922,1.6473,-1.7607;2.8422,.9997,-1.0491;.2269,-1.3775,3.1283;.5425,-.7864,2.4358; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 662.9597907746 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 2.057e-02 Time for diagonalization 0.009 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 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.5336,.9163,.2087;-1.5837,.6995,1.0881;-.3993,2.2625,-.0925;.6637,.4362,.7632;-.846,.1788,-1.0582;-.8322,-.8628,-.9801;-.2894,.4708,-1.8808;2.5285,2.4598,-1.3152;-1.0903,-3.868,1.7358;-.3842,-.8344,3.6337;.5225,.9284,-3.0295;1.3805,1.1997,-2.6208;-.8196,-2.3109,-.8718;-1.0484,-2.5661,.0649;.1206,1.7502,-3.3342;.0943,-2.5929,-.9931;-1.413,-2.969,1.6163;-.829,-2.4173,2.1813;2.7922,1.6473,-1.7607;2.8422,.9997,-1.0491;.2269,-1.3775,3.1283;.5425,-.7864,2.4358; 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 1580 GEPOL Volume 1056.0836 GEPOL Surface-area 806.3203 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72599556 662.95979077 -1444.68578633 -2405.15288668 960.46710035 -0.07038485 -1558.66443360 776.93843805 2.00616208 46.000055748514 46.000055748514 92.000111497028 -49.234490505232 -4.184644829348 -53.419135334580 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7517 -681.6172 -681.5715 -531.0895 -530.6665 -530.6101 -530.5276 -530.4775 -530.2302 -192.2326 -35.6940 -34.3857 -34.3597 -31.4358 -30.7736 -30.6122 -30.4276 -30.2223 -29.9198 -17.6488 -17.3585 -16.3417 -16.2946 -16.1952 -16.1840 -16.0047 -15.9483 -15.3006 -15.0173 -13.5455 -13.0965 -13.0567 -12.9865 -12.6560 -12.4702 -12.4269 -12.1911 -11.9880 -11.8816 -11.5434 -11.3220 -10.5524 -10.4121 -10.3244 -10.2856 -10.1149 3.1030 3.5072 4.3876 4.8387 5.2179 5.9792 6.3747 6.7345 7.1904 7.7163 8.2261 8.5757 8.6934 9.4019 10.4152 10.4269 11.5025 12.9471 13.9358 14.9834 21.9036 22.5651 22.6625 23.2825 23.4367 24.0184 24.3334 25.1109 25.2592 25.6468 26.0738 26.6599 26.8364 27.1283 27.5542 28.0662 28.5220 28.9279 29.6886 29.9023 30.2349 30.8353 31.2663 31.5438 31.7123 31.7848 32.0798 32.4091 32.4464 32.6688 33.1679 33.6363 33.8347 34.0805 34.2970 34.7685 35.0946 35.3421 35.5946 35.9963 36.7065 37.3088 37.4483 38.1163 40.6183 40.7947 42.1564 45.1567 45.9317 46.0766 47.1911 47.5295 47.6968 47.7759 47.8973 48.0755 48.0916 48.1749 48.2951 48.3480 48.5057 48.6480 48.6774 48.8769 48.9785 49.1225 49.2330 49.4540 49.9986 51.8684 52.0095 52.5264 52.7599 53.3668 53.9633 56.1114 56.9849 60.4466 64.9181 66.2025 66.9194 67.2131 68.4197 68.7349 69.3475 69.5641 70.0466 72.4756 72.9294 74.4382 74.6006 75.7099 76.9450 80.5189 82.7500 88.0322 88.9136 89.0180 270.1949 687.2981 688.3070 692.0707 694.3408 696.0939 698.6907 890.3860 891.4518 899.3296 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.696313 -0.394114 -0.393174 -0.408177 -0.817552 0.530814 0.526153 0.475098 0.464517 0.469149 -0.899754 0.478031 -0.909058 0.480290 0.475668 0.473137 -0.908771 0.465259 -0.864887 0.474979 -0.883015 0.469095 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3037 9.3941 9.3932 9.4082 8.8176 0.4692 0.4738 0.5249 0.5355 0.5309 8.8998 0.5220 8.9091 0.5197 0.5243 0.5269 8.9088 0.5347 8.8649 0.5250 8.8830 0.5309 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 0.6963 -0.3941 -0.3932 -0.4082 -0.8176 0.5308 0.5262 0.4751 0.4645 0.4691 -0.8998 0.4780 -0.9091 0.4803 0.4757 0.4731 -0.9088 0.4653 -0.8649 0.4750 -0.8830 0.4691 3.6795 1.0048 1.0061 0.9990 1.8157 0.7370 0.7436 0.7598 0.7686 0.7647 1.6754 0.7958 1.6614 0.7966 0.7591 0.7615 1.6426 0.8084 1.6965 0.7614 1.6703 0.7872 3.6795 1.0048 1.0061 0.9990 1.8157 0.7370 0.7436 0.7598 0.7686 0.7647 1.6754 0.7958 1.6614 0.7966 0.7591 0.7615 1.6426 0.8084 1.6965 0.7614 1.6703 0.7872 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9690 0.9697 0.8934 0.7656 0.4911 0.5041 0.2409 0.2345 0.7581 0.7694 0.7657 0.6373 0.7582 0.1571 0.6120 0.7598 0.1828 0.6582 0.1498 0.7559 0.7243 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007809320 -781.663915937174 5.38425 -3.38662 1.99763 -10.72932 9.95782 -0.77150 -3.89251 3.57167 -0.32084 2.16533 5.50383 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.535,.916,.2072;-1.5864,.7014,1.0849;-.3976,2.2619,-.0942;.6606,.4337,.7636;-.8468,.1791,-1.0601;-.8349,-.8627,-.982;-.2879,.47,-1.8815;2.5258,2.4591,-1.3107;-1.0862,-3.8674,1.7362;-.3806,-.8336,3.6324;.5245,.9284,-3.0296;1.3817,1.1998,-2.619;-.8231,-2.3106,-.8716;-1.0504,-2.5643,.0657;.1232,1.7501,-3.335;.0904,-2.5934,-.9932;-1.4111,-2.9691,1.6181;-.8284,-2.4167,2.184;2.7904,1.6471,-1.7567;2.8404,.9988,-1.0456;.2302,-1.3777,3.1248;.5463,-.7861,2.4322; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 663.0745960887 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 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.535,.916,.2072;-1.5864,.7014,1.0849;-.3976,2.2619,-.0942;.6606,.4337,.7636;-.8468,.1791,-1.0601;-.8349,-.8627,-.982;-.2879,.47,-1.8815;2.5258,2.4591,-1.3107;-1.0862,-3.8674,1.7362;-.3806,-.8336,3.6324;.5245,.9284,-3.0296;1.3817,1.1998,-2.619;-.8231,-2.3106,-.8716;-1.0504,-2.5643,.0657;.1232,1.7501,-3.335;.0904,-2.5934,-.9932;-1.4111,-2.9691,1.6181;-.8284,-2.4167,2.184;2.7904,1.6471,-1.7567;2.8404,.9988,-1.0456;.2302,-1.3777,3.1248;.5463,-.7861,2.4322; 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 1579 GEPOL Volume 1056.0924 GEPOL Surface-area 806.2844 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72600424 663.07459609 -1444.80060033 -2405.38351903 960.58291871 -0.07034341 -1558.66126153 776.93525729 2.00616621 46.000057008674 46.000057008674 92.000114017348 -49.234265377300 -4.184678125228 -53.418943502528 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7530 -681.6157 -681.5751 -531.0885 -530.6675 -530.6070 -530.5340 -530.4668 -530.2240 -192.2326 -35.6958 -34.3856 -34.3631 -31.4358 -30.7740 -30.6043 -30.4210 -30.2192 -29.9163 -17.6495 -17.3581 -16.3415 -16.2946 -16.1949 -16.1768 -16.0014 -15.9449 -15.3011 -15.0184 -13.5473 -13.0976 -13.0563 -12.9883 -12.6564 -12.4695 -12.4272 -12.1881 -11.9881 -11.8793 -11.5437 -11.3227 -10.5529 -10.4124 -10.3229 -10.2784 -10.1125 3.1038 3.5084 4.3861 4.8395 5.2210 5.9773 6.3746 6.7343 7.1926 7.7150 8.2285 8.5788 8.6984 9.4061 10.4111 10.4300 11.5038 12.9470 13.9312 14.9817 21.9020 22.5630 22.6577 23.2799 23.4364 24.0197 24.3332 25.1071 25.2582 25.6424 26.0749 26.6587 26.8303 27.1306 27.5508 28.0684 28.5276 28.9324 29.6926 29.9017 30.2345 30.8405 31.2688 31.5515 31.7104 31.7860 32.0851 32.4094 32.4457 32.6718 33.1739 33.6417 33.8374 34.0849 34.2956 34.7770 35.0923 35.3347 35.6015 35.9887 36.7059 37.3073 37.4485 38.1155 40.6171 40.8033 42.1561 45.1572 45.9369 46.0773 47.1916 47.5265 47.6975 47.7825 47.8985 48.0767 48.0933 48.1748 48.2949 48.3530 48.5075 48.6523 48.6776 48.8776 48.9820 49.1255 49.2370 49.4530 49.9956 51.8650 52.0202 52.5270 52.7610 53.3679 53.9639 56.1162 56.9862 60.4499 64.9164 66.1930 66.9212 67.2184 68.4260 68.7376 69.3504 69.5676 70.0470 72.4730 72.9098 74.4627 74.6228 75.7129 76.9430 80.5115 82.7559 88.0308 88.9152 89.0216 270.2001 687.3016 688.3114 692.0852 694.3533 696.0967 698.6899 890.3868 891.4522 899.3281 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.696148 -0.393785 -0.393294 -0.408148 -0.817502 0.530828 0.526149 0.475124 0.464455 0.469255 -0.899834 0.478047 -0.909033 0.480294 0.475623 0.473165 -0.908900 0.465203 -0.864807 0.475000 -0.883050 0.469060 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3039 9.3938 9.3933 9.4081 8.8175 0.4692 0.4739 0.5249 0.5355 0.5307 8.8998 0.5220 8.9090 0.5197 0.5244 0.5268 8.9089 0.5348 8.8648 0.5250 8.8830 0.5309 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 0.6961 -0.3938 -0.3933 -0.4081 -0.8175 0.5308 0.5261 0.4751 0.4645 0.4693 -0.8998 0.4780 -0.9090 0.4803 0.4756 0.4732 -0.9089 0.4652 -0.8648 0.4750 -0.8830 0.4691 3.6796 1.0053 1.0059 0.9992 1.8158 0.7370 0.7436 0.7598 0.7687 0.7647 1.6753 0.7958 1.6615 0.7967 0.7591 0.7615 1.6424 0.8085 1.6967 0.7614 1.6704 0.7873 3.6796 1.0053 1.0059 0.9992 1.8158 0.7370 0.7436 0.7598 0.7687 0.7647 1.6753 0.7958 1.6615 0.7967 0.7591 0.7615 1.6424 0.8085 1.6967 0.7614 1.6704 0.7873 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9695 0.9695 0.8930 0.7657 0.4911 0.5041 0.2409 0.2346 0.7580 0.7694 0.7656 0.6371 0.7582 0.1573 0.6121 0.7598 0.1828 0.6579 0.1502 0.7559 0.7239 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007811998 -781.663862160889 5.39647 -3.39545 2.00102 -10.72588 9.95670 -0.76918 -3.87858 3.56229 -0.31629 2.16697 5.50799 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.5443,.9146,.1981;-1.5932,.6991,1.0764;-.4071,2.2611,-.1033;.6534,.4334,.7535;-.8549,.1784,-1.0693;-.8468,-.864,-.9905;-.2894,.4672,-1.8869;2.5157,2.453,-1.2841;-1.0789,-3.8607,1.7418;-.3547,-.8296,3.6274;.5352,.9259,-3.0269;1.3887,1.1952,-2.6061;-.8422,-2.311,-.8759;-1.0605,-2.5599,.0643;.1394,1.7486,-3.336;.0692,-2.5977,-1.0031;-1.4001,-2.961,1.625;-.8106,-2.41,2.1869;2.784,1.6413,-1.7291;2.8285,.992,-1.0183;.2531,-1.3725,3.1115;.5607,-.7794,2.4145; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 663.6677849313 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 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.5443,.9146,.1981;-1.5932,.6991,1.0764;-.4071,2.2611,-.1033;.6534,.4334,.7535;-.8549,.1784,-1.0693;-.8468,-.864,-.9905;-.2894,.4672,-1.8869;2.5157,2.453,-1.2841;-1.0789,-3.8607,1.7418;-.3547,-.8296,3.6274;.5352,.9259,-3.0269;1.3887,1.1952,-2.6061;-.8422,-2.311,-.8759;-1.0605,-2.5599,.0643;.1394,1.7486,-3.336;.0692,-2.5977,-1.0031;-1.4001,-2.961,1.625;-.8106,-2.41,2.1869;2.784,1.6413,-1.7291;2.8285,.992,-1.0183;.2531,-1.3725,3.1115;.5607,-.7794,2.4145; 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 1578 GEPOL Volume 1056.1864 GEPOL Surface-area 805.4987 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72625350 663.66778493 -1445.39403843 -2406.56639803 961.17235960 -0.07014651 -1558.65344075 776.92718725 2.00617698 46.000063349351 46.000063349351 92.000126698702 -49.233092663453 -4.184728581115 -53.417821244568 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7539 -681.6131 -681.5851 -531.0930 -530.6728 -530.6014 -530.5364 -530.4855 -530.2127 -192.2341 -35.6985 -34.3813 -34.3734 -31.4378 -30.7750 -30.5979 -30.4167 -30.2134 -29.9065 -17.6509 -17.3592 -16.3394 -16.2925 -16.1956 -16.1736 -15.9935 -15.9398 -15.3024 -15.0198 -13.5519 -13.1022 -13.0593 -12.9920 -12.6586 -12.4705 -12.4296 -12.1844 -11.9888 -11.8767 -11.5453 -11.3270 -10.5534 -10.4132 -10.3223 -10.2769 -10.1046 3.1042 3.5129 4.3793 4.8437 5.2258 5.9712 6.3715 6.7321 7.2007 7.7131 8.2342 8.5816 8.7099 9.4153 10.4046 10.4279 11.5097 12.9414 13.9204 14.9767 21.8913 22.5565 22.6505 23.2771 23.4295 24.0348 24.3347 25.0891 25.2601 25.6266 26.0771 26.6538 26.8151 27.1261 27.5398 28.0638 28.5277 28.9590 29.6913 29.9025 30.2324 30.8465 31.2741 31.5562 31.7112 31.7862 32.0789 32.4097 32.4462 32.6788 33.1996 33.6726 33.8464 34.0974 34.2864 34.8058 35.0845 35.3240 35.6414 35.9784 36.7017 37.3034 37.4522 38.1514 40.6130 40.8135 42.1535 45.1571 45.9498 46.0808 47.1944 47.5190 47.6903 47.7873 47.8963 48.0790 48.0971 48.1685 48.2919 48.3605 48.5090 48.6583 48.6783 48.8730 48.9823 49.1189 49.2383 49.4560 49.9948 51.8661 52.0357 52.5191 52.7607 53.3753 53.9602 56.1495 57.0005 60.4639 64.9117 66.1757 66.9096 67.2557 68.4367 68.7575 69.3657 69.5619 70.0399 72.4669 72.8655 74.5030 74.6666 75.7057 76.9256 80.4815 82.7866 88.0327 88.9171 89.0269 270.2069 687.3115 688.3116 692.1080 694.3808 696.0985 698.6855 890.3820 891.4630 899.3359 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.695820 -0.392419 -0.393798 -0.408694 -0.817059 0.530896 0.526132 0.475259 0.464111 0.469463 -0.900129 0.478223 -0.908626 0.480284 0.475453 0.473201 -0.909644 0.465265 -0.864722 0.475012 -0.883426 0.469395 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3042 9.3924 9.3938 9.4087 8.8171 0.4691 0.4739 0.5247 0.5359 0.5305 8.9001 0.5218 8.9086 0.5197 0.5245 0.5268 8.9096 0.5347 8.8647 0.5250 8.8834 0.5306 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 0.6958 -0.3924 -0.3938 -0.4087 -0.8171 0.5309 0.5261 0.4753 0.4641 0.4695 -0.9001 0.4782 -0.9086 0.4803 0.4755 0.4732 -0.9096 0.4653 -0.8647 0.4750 -0.8834 0.4694 3.6799 1.0072 1.0051 0.9987 1.8166 0.7368 0.7436 0.7597 0.7689 0.7645 1.6749 0.7955 1.6622 0.7968 0.7593 0.7614 1.6412 0.8085 1.6971 0.7617 1.6704 0.7874 3.6799 1.0072 1.0051 0.9987 1.8166 0.7368 0.7436 0.7597 0.7689 0.7645 1.6749 0.7955 1.6622 0.7968 0.7593 0.7614 1.6412 0.8085 1.6971 0.7617 1.6704 0.7874 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.9715 0.9686 0.8906 0.7665 0.4908 0.5042 0.2410 0.2345 0.7578 0.7697 0.7654 0.6364 0.7584 0.1578 0.6126 0.7598 0.1824 0.6567 0.1514 0.7555 0.7226 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007826121 -781.663918430858 5.46173 -3.45801 2.00372 -10.71975 9.94782 -0.77193 -3.80200 3.49705 -0.30495 2.16882 5.51269 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.5472,.9147,.1953;-1.596,.6987,1.0737;-.4106,2.2613,-.106;.6511,.4341,.7502;-.8577,.1783,-1.072;-.8509,-.864,-.9922;-.2907,.4663,-1.889;2.5127,2.4501,-1.2744;-1.0735,-3.858,1.7435;-.3466,-.8265,3.6226;.5387,.9243,-3.0259;1.3907,1.1942,-2.6025;-.8482,-2.3108,-.877;-1.0636,-2.5593,.0641;.143,1.747,-3.3356;.0626,-2.5987,-1.0071;-1.3972,-2.9592,1.6266;-.8073,-2.4061,2.1861;2.7825,1.6394,-1.7199;2.8263,.9893,-1.01;.2597,-1.371,3.1088;.5677,-.7799,2.4107; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 663.8106561499 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 2.058e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.018 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.5472,.9147,.1953;-1.596,.6987,1.0737;-.4106,2.2613,-.106;.6511,.4341,.7502;-.8577,.1783,-1.072;-.8509,-.864,-.9922;-.2907,.4663,-1.889;2.5127,2.4501,-1.2744;-1.0735,-3.858,1.7435;-.3466,-.8265,3.6226;.5387,.9243,-3.0259;1.3907,1.1942,-2.6025;-.8482,-2.3108,-.877;-1.0636,-2.5593,.0641;.143,1.747,-3.3356;.0626,-2.5987,-1.0071;-1.3972,-2.9592,1.6266;-.8073,-2.4061,2.1861;2.7825,1.6394,-1.7199;2.8263,.9893,-1.01;.2597,-1.371,3.1088;.5677,-.7799,2.4107; 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 1577 GEPOL Volume 1056.1771 GEPOL Surface-area 805.3289 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72627037 663.81065615 -1445.53692652 -2406.84601701 961.30909049 -0.07010228 -1558.65778813 776.93151776 2.00617140 46.000064175173 46.000064175173 92.000128350345 -49.233539724277 -4.184765364450 -53.418305088727 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7537 -681.6142 -681.5836 -531.0938 -530.6729 -530.6021 -530.5369 -530.4915 -530.2148 -192.2343 -35.6980 -34.3810 -34.3733 -31.4385 -30.7762 -30.6047 -30.4237 -30.2147 -29.9080 -17.6499 -17.3614 -16.3385 -16.2930 -16.1977 -16.1801 -15.9944 -15.9416 -15.3026 -15.0197 -13.5523 -13.1036 -13.0626 -12.9922 -12.6596 -12.4716 -12.4308 -12.1864 -11.9889 -11.8780 -11.5452 -11.3285 -10.5533 -10.4137 -10.3233 -10.2813 -10.1050 3.1049 3.5153 4.3795 4.8446 5.2271 5.9715 6.3787 6.7299 7.2025 7.7128 8.2337 8.5810 8.7112 9.4158 10.4079 10.4238 11.5085 12.9396 13.9164 14.9719 21.8862 22.5565 22.6496 23.2712 23.4288 24.0344 24.3365 25.0851 25.2606 25.6261 26.0757 26.6554 26.8159 27.1276 27.5404 28.0595 28.5317 28.9657 29.6918 29.9052 30.2286 30.8484 31.2708 31.5531 31.7161 31.7830 32.0763 32.4076 32.4485 32.6798 33.2061 33.6812 33.8512 34.0991 34.2844 34.8133 35.0832 35.3292 35.6533 35.9775 36.7017 37.3027 37.4513 38.1618 40.6122 40.8225 42.1574 45.1557 45.9508 46.0820 47.1937 47.5181 47.6820 47.7818 47.8947 48.0790 48.0940 48.1664 48.2905 48.3566 48.5069 48.6558 48.6767 48.8703 48.9813 49.1149 49.2355 49.4523 49.9903 51.8673 52.0325 52.5160 52.7599 53.3764 53.9609 56.1569 57.0052 60.4633 64.9173 66.1904 66.9118 67.2554 68.4370 68.7538 69.3612 69.5584 70.0367 72.4699 72.8954 74.5092 74.6685 75.7048 76.9220 80.4814 82.7900 88.0318 88.9189 89.0238 270.2070 687.3131 688.3082 692.1062 694.3816 696.0979 698.6858 890.3811 891.4645 899.3372 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.695838 -0.392400 -0.393803 -0.408727 -0.817039 0.530932 0.526088 0.475279 0.464109 0.469471 -0.900175 0.478299 -0.908572 0.480304 0.475442 0.473234 -0.909781 0.465330 -0.864712 0.474957 -0.883528 0.469454 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3042 9.3924 9.3938 9.4087 8.8170 0.4691 0.4739 0.5247 0.5359 0.5305 8.9002 0.5217 8.9086 0.5197 0.5246 0.5268 8.9098 0.5347 8.8647 0.5250 8.8835 0.5305 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 0.6958 -0.3924 -0.3938 -0.4087 -0.8170 0.5309 0.5261 0.4753 0.4641 0.4695 -0.9002 0.4783 -0.9086 0.4803 0.4754 0.4732 -0.9098 0.4653 -0.8647 0.4750 -0.8835 0.4695 3.6799 1.0072 1.0051 0.9987 1.8167 0.7367 0.7436 0.7597 0.7690 0.7645 1.6749 0.7955 1.6623 0.7967 0.7593 0.7614 1.6411 0.8084 1.6972 0.7618 1.6704 0.7873 3.6799 1.0072 1.0051 0.9987 1.8167 0.7367 0.7436 0.7597 0.7690 0.7645 1.6749 0.7955 1.6623 0.7967 0.7593 0.7614 1.6411 0.8084 1.6972 0.7618 1.6704 0.7873 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9716 0.9686 0.8904 0.7666 0.4907 0.5043 0.2411 0.2345 0.7578 0.7697 0.7654 0.6363 0.7584 0.1577 0.6127 0.7598 0.1822 0.6566 0.1514 0.7555 0.7226 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007829558 -781.663922408893 5.48672 -3.47831 2.00841 -10.72080 9.94816 -0.77264 -3.78097 3.47502 -0.30596 2.17355 5.52472 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.5472,.9147,.1953;-1.596,.6987,1.0737;-.4106,2.2613,-.106;.6511,.4341,.7502;-.8577,.1783,-1.072;-.8509,-.864,-.9922;-.2907,.4663,-1.889;2.5127,2.4501,-1.2744;-1.0735,-3.858,1.7435;-.3466,-.8265,3.6226;.5387,.9243,-3.0259;1.3907,1.1942,-2.6025;-.8482,-2.3108,-.877;-1.0636,-2.5593,.0641;.143,1.747,-3.3356;.0626,-2.5987,-1.0071;-1.3972,-2.9592,1.6266;-.8073,-2.4061,2.1861;2.7825,1.6394,-1.7199;2.8263,.9893,-1.01;.2597,-1.371,3.1088;.5677,-.7799,2.4107; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 663.8106561499 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 2.058e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 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" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.5472,.9147,.1953;-1.596,.6987,1.0737;-.4106,2.2613,-.106;.6511,.4341,.7502;-.8577,.1783,-1.072;-.8509,-.864,-.9922;-.2907,.4663,-1.889;2.5127,2.4501,-1.2744;-1.0735,-3.858,1.7435;-.3466,-.8265,3.6226;.5387,.9243,-3.0259;1.3907,1.1942,-2.6025;-.8482,-2.3108,-.877;-1.0636,-2.5593,.0641;.143,1.747,-3.3356;.0626,-2.5987,-1.0071;-1.3972,-2.9592,1.6266;-.8073,-2.4061,2.1861;2.7825,1.6394,-1.7199;2.8263,.9893,-1.01;.2597,-1.371,3.1088;.5677,-.7799,2.4107; 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 1577 GEPOL Volume 1056.1771 GEPOL Surface-area 805.3289 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -781.72625683 663.81065615 -1445.53691298 -2406.84527099 961.30835801 -0.07010197 -1558.65691737 776.93066054 2.00617249 46.000064174826 46.000064174826 92.000128349652 -49.233514819000 -4.184764426156 -53.418279245156 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7543 -681.6138 -681.5843 -531.0936 -530.6714 -530.6026 -530.5380 -530.4842 -530.2134 -192.2345 -35.6982 -34.3811 -34.3735 -31.4386 -30.7759 -30.6032 -30.4224 -30.2144 -29.9075 -17.6499 -17.3614 -16.3385 -16.2930 -16.1972 -16.1788 -15.9938 -15.9410 -15.3026 -15.0198 -13.5524 -13.1035 -13.0619 -12.9924 -12.6593 -12.4712 -12.4307 -12.1859 -11.9889 -11.8776 -11.5453 -11.3287 -10.5534 -10.4135 -10.3229 -10.2792 -10.1046 3.1052 3.5157 4.3799 4.8446 5.2272 5.9717 6.3793 6.7302 7.2026 7.7128 8.2339 8.5813 8.7113 9.4160 10.4079 10.4237 11.5084 12.9395 13.9164 14.9718 21.8862 22.5565 22.6496 23.2722 23.4289 24.0346 24.3366 25.0859 25.2608 25.6264 26.0759 26.6558 26.8166 27.1282 27.5408 28.0598 28.5323 28.9659 29.6920 29.9054 30.2287 30.8490 31.2711 31.5539 31.7166 31.7835 32.0763 32.4076 32.4489 32.6799 33.2061 33.6811 33.8511 34.0992 34.2844 34.8135 35.0832 35.3294 35.6534 35.9774 36.7017 37.3027 37.4513 38.1618 40.6122 40.8229 42.1575 45.1556 45.9507 46.0819 47.1940 47.5179 47.6829 47.7827 47.8947 48.0792 48.0942 48.1665 48.2910 48.3576 48.5077 48.6562 48.6771 48.8705 48.9814 49.1152 49.2364 49.4529 49.9905 51.8674 52.0329 52.5160 52.7600 53.3771 53.9611 56.1570 57.0051 60.4632 64.9177 66.1923 66.9118 67.2554 68.4369 68.7540 69.3613 69.5584 70.0365 72.4703 72.8975 74.5096 74.6685 75.7047 76.9219 80.4813 82.7899 88.0317 88.9188 89.0236 270.2068 687.3144 688.3112 692.1084 694.3824 696.0984 698.6857 890.3807 891.4644 899.3369 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.695838 -0.392405 -0.393797 -0.408735 -0.817032 0.530938 0.526085 0.475271 0.464095 0.469442 -0.900184 0.478306 -0.908589 0.480305 0.475441 0.473245 -0.909769 0.465313 -0.864696 0.474950 -0.883442 0.469419 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.3042 9.3924 9.3938 9.4087 8.8170 0.4691 0.4739 0.5247 0.5359 0.5306 8.9002 0.5217 8.9086 0.5197 0.5246 0.5268 8.9098 0.5347 8.8647 0.5250 8.8834 0.5306 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 0.6958 -0.3924 -0.3938 -0.4087 -0.8170 0.5309 0.5261 0.4753 0.4641 0.4694 -0.9002 0.4783 -0.9086 0.4803 0.4754 0.4732 -0.9098 0.4653 -0.8647 0.4750 -0.8834 0.4694 3.6799 1.0072 1.0051 0.9987 1.8167 0.7367 0.7436 0.7597 0.7690 0.7645 1.6749 0.7954 1.6623 0.7967 0.7593 0.7614 1.6411 0.8084 1.6972 0.7618 1.6705 0.7874 3.6799 1.0072 1.0051 0.9987 1.8167 0.7367 0.7436 0.7597 0.7690 0.7645 1.6749 0.7954 1.6623 0.7967 0.7593 0.7614 1.6411 0.8084 1.6972 0.7618 1.6705 0.7874 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9716 0.9686 0.8903 0.7666 0.4907 0.5043 0.2411 0.2345 0.7578 0.7697 0.7654 0.6363 0.7584 0.1577 0.6127 0.7598 0.1822 0.6566 0.1515 0.7555 0.7226 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007829558 -781.663908868716 5.48672 -3.47827 2.00846 -10.72080 9.94824 -0.77256 -3.78097 3.47510 -0.30588 2.17355 5.52472