Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1216,-1.1809,-.0811;-.3009,-.595,-1.2657;.4195,-.1496,.8678;-.8892,-1.9709,.4639;1.321,-1.9618,-.3745;-.8704,.8431,1.3372;2.357,-1.2868,-.9799;2.0989,1.7183,-.237;-3.6171,-.5562,2.669;-2.8298,2.2856,-1.1875;3.1561,-.7371,-1.4484;3.0437,-.8157,-2.4078;-1.7104,1.353,1.4193;-2.4657,.6497,1.5548;3.0478,.2656,-1.2088;-1.842,1.8061,.4942;-3.4929,-.3907,1.7264;-3.1036,-1.2034,1.3811;2.8544,1.6875,-.8373;3.6044,1.967,-.2995;-1.9241,2.3855,-.8679;-1.402,1.789,-1.4204;1.6674,-2.4402,.3892; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 675.2872147190 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.983e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.033 sec Total time needed 0.039 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.1216,-1.1809,-.0811;-.3009,-.595,-1.2657;.4195,-.1496,.8678;-.8892,-1.9709,.4639;1.321,-1.9618,-.3745;-.8704,.8431,1.3372;2.357,-1.2868,-.9799;2.0989,1.7183,-.237;-3.6171,-.5562,2.669;-2.8298,2.2856,-1.1875;3.1561,-.7371,-1.4484;3.0437,-.8157,-2.4078;-1.7104,1.353,1.4193;-2.4657,.6497,1.5548;3.0478,.2656,-1.2088;-1.842,1.8061,.4942;-3.4929,-.3907,1.7264;-3.1036,-1.2034,1.3811;2.8544,1.6875,-.8373;3.6044,1.967,-.2995;-1.9241,2.3855,-.8679;-1.402,1.789,-1.4204;1.6674,-2.4402,.3892; 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 1633 GEPOL Volume 1057.8511 GEPOL Surface-area 796.9203 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16413521 675.28721472 -1457.45134993 -2415.19595705 957.74460712 -0.14837130 -1559.38877545 777.22464024 2.00635530 45.999973922893 45.999973922893 91.999947845787 -49.259899443086 -4.186741978126 -53.446641421213 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0067 -681.6591 -681.6305 -532.0801 -532.0793 -531.2197 -531.2177 -531.2011 -530.7340 -192.1983 -35.7523 -34.5009 -34.3718 -32.5142 -32.4516 -31.1832 -31.0931 -30.9894 -30.4575 -17.8668 -17.6580 -17.6089 -17.5901 -17.3255 -16.7339 -16.6988 -16.6827 -16.1683 -15.3774 -15.1879 -14.0336 -13.7891 -13.2269 -13.1218 -12.9403 -12.8691 -12.7573 -12.6192 -12.2213 -12.0675 -11.6434 -11.4708 -11.0949 -11.0325 -10.9406 -10.5960 2.7878 3.3435 3.8137 4.2594 4.7357 5.4133 5.7202 5.7890 6.2914 7.4959 7.9235 8.1282 8.4034 9.1884 9.6886 9.7455 10.3068 12.3594 12.6011 13.4783 14.8640 20.4761 21.6372 21.8423 21.9847 22.6853 23.2955 23.4844 24.1465 24.2217 24.6505 25.4419 25.8760 25.9750 26.0078 26.5176 26.9389 27.4695 27.9578 28.1063 28.6258 29.4979 29.9155 30.5205 30.6853 31.2000 31.3277 31.7001 31.8180 31.8750 32.1311 32.6729 32.8192 33.1342 33.4706 34.1568 34.4877 34.9621 35.2695 35.9176 36.3710 36.4376 36.9953 37.9632 38.4209 38.5550 39.8417 40.6465 42.3281 44.8518 45.8312 46.0257 46.2046 46.3520 46.6465 46.6740 47.2369 47.3425 47.4189 47.6161 47.6621 47.7395 48.0067 48.2662 48.5140 48.7260 48.8188 48.9291 49.2268 49.3509 49.7343 49.9302 51.4153 52.0135 52.1840 52.6775 54.1889 56.6239 62.1641 64.6114 64.6888 64.8679 65.6070 66.7812 67.1341 68.3727 69.9730 71.3763 71.9895 72.2810 72.4815 73.1418 76.3517 77.2569 78.1976 79.8345 83.2240 87.2349 88.8087 89.0116 270.4929 687.5102 687.9412 691.2472 694.1524 697.1004 697.3239 889.8054 891.0584 898.9733 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.709400 -0.395208 -0.427793 -0.397704 -0.766926 0.519246 0.544131 0.489495 0.492104 0.491493 -0.856939 0.516784 -0.873869 0.520188 0.521101 0.518515 -0.855875 0.487622 -0.855831 0.491417 -0.855031 0.487439 0.496239 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2906 9.3952 9.4278 9.3977 8.7669 0.4808 0.4559 0.5105 0.5079 0.5085 8.8569 0.4832 8.8739 0.4798 0.4789 0.4815 8.8559 0.5124 8.8558 0.5086 8.8550 0.5126 0.5038 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7094 -0.3952 -0.4278 -0.3977 -0.7669 0.5192 0.5441 0.4895 0.4921 0.4915 -0.8569 0.5168 -0.8739 0.5202 0.5211 0.5185 -0.8559 0.4876 -0.8558 0.4914 -0.8550 0.4874 0.4962 3.6465 1.0037 0.9826 1.0042 1.8847 0.7543 0.7177 0.7501 0.7434 0.7440 1.7521 0.7223 1.7353 0.7527 0.7507 0.7544 1.7320 0.7557 1.7304 0.7439 1.7326 0.7540 0.7360 3.6465 1.0037 0.9826 1.0042 1.8847 0.7543 0.7177 0.7501 0.7434 0.7440 1.7521 0.7223 1.7353 0.7527 0.7507 0.7544 1.7320 0.7557 1.7304 0.7439 1.7326 0.7540 0.7360 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9540 0.7989 0.9506 0.8619 0.1288 0.2569 0.7254 0.6216 0.4546 0.7379 0.7437 0.7443 0.7207 0.5225 0.5196 0.5258 0.2328 0.2273 0.2301 0.7339 0.7443 0.7373 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007960712 -782.101655685165 0.84603 -0.01868 0.82736 9.23864 -7.86826 1.37038 0.35350 0.06771 0.42121 1.65525 4.20732 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.121,-1.1803,-.084;-.2972,-.595,-1.2717;.4166,-.1493,.8653;-.8904,-1.9716,.457;1.3227,-1.9607,-.3735;-.8697,.8473,1.3374;2.3595,-1.2875,-.9794;2.0993,1.7172,-.2352;-3.6128,-.5567,2.6702;-2.8358,2.2874,-1.1856;3.1574,-.7382,-1.4474;3.0516,-.8223,-2.4076;-1.7106,1.3559,1.419;-2.4628,.6506,1.5615;3.0455,.2652,-1.2115;-1.8483,1.8003,.4908;-3.4901,-.3892,1.7277;-3.0998,-1.2013,1.3815;2.856,1.6847,-.8336;3.6062,1.9647,-.2952;-1.9304,2.3855,-.8662;-1.4097,1.7939,-1.4242;1.6655,-2.4386,.3921; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 675.2181277031 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.982e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.018 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.121,-1.1803,-.084;-.2972,-.595,-1.2717;.4166,-.1493,.8653;-.8904,-1.9716,.457;1.3227,-1.9607,-.3735;-.8697,.8473,1.3374;2.3595,-1.2875,-.9794;2.0993,1.7172,-.2352;-3.6128,-.5567,2.6702;-2.8358,2.2874,-1.1856;3.1574,-.7382,-1.4474;3.0516,-.8223,-2.4076;-1.7106,1.3559,1.419;-2.4628,.6506,1.5615;3.0455,.2652,-1.2115;-1.8483,1.8003,.4908;-3.4901,-.3892,1.7277;-3.0998,-1.2013,1.3815;2.856,1.6847,-.8336;3.6062,1.9647,-.2952;-1.9304,2.3855,-.8662;-1.4097,1.7939,-1.4242;1.6655,-2.4386,.3921; 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 1631 GEPOL Volume 1057.8426 GEPOL Surface-area 797.1035 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16408539 675.21812770 -1457.38221310 -2415.07056146 957.68834837 -0.14833317 -1559.39056158 777.22647618 2.00635286 45.999978409964 45.999978409964 91.999956819927 -49.260204497872 -4.186785201914 -53.446989699786 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0129 -681.6434 -681.6388 -532.0803 -532.0747 -531.2194 -531.2182 -531.2028 -530.7255 -192.1998 -35.7494 -34.4997 -34.3722 -32.5177 -32.4488 -31.1904 -31.0894 -30.9956 -30.4487 -17.8665 -17.6577 -17.6162 -17.5941 -17.3216 -16.7295 -16.7009 -16.6884 -16.1637 -15.3787 -15.1835 -14.0348 -13.7886 -13.2262 -13.1225 -12.9413 -12.8656 -12.7578 -12.6149 -12.2247 -12.0624 -11.6443 -11.4674 -11.0973 -11.0322 -10.9456 -10.5893 2.7908 3.3430 3.8152 4.2586 4.7341 5.4110 5.7209 5.7896 6.2917 7.4942 7.9328 8.1335 8.4163 9.1774 9.6987 9.7499 10.3186 12.3576 12.5916 13.4790 14.8504 20.4704 21.6213 21.8324 21.9976 22.6832 23.2958 23.4815 24.1372 24.2220 24.6497 25.4466 25.8850 25.9692 26.0097 26.5080 26.9549 27.4813 27.9570 28.0936 28.6073 29.5022 29.9179 30.5209 30.6876 31.2088 31.3215 31.6870 31.8269 31.8746 32.1304 32.6813 32.8178 33.1291 33.4723 34.1641 34.4825 34.9617 35.2677 35.9179 36.3545 36.4352 36.9833 37.9565 38.3862 38.5494 39.8483 40.6631 42.3252 44.8630 45.8104 46.0207 46.2020 46.3521 46.6379 46.6739 47.2425 47.3300 47.4086 47.6158 47.6592 47.7287 48.0075 48.2727 48.5305 48.7371 48.8223 48.9047 49.2317 49.3456 49.7446 49.9524 51.4248 52.0096 52.1777 52.6925 54.1762 56.6225 62.1275 64.6416 64.6837 64.8826 65.6144 66.7952 67.1363 68.3869 69.9527 71.3794 71.9861 72.2831 72.4864 73.1304 76.3572 77.2728 78.2488 79.8949 83.2060 87.2527 88.7822 88.9991 270.4827 687.5095 687.9406 691.2805 694.1608 697.1262 697.3373 889.7983 891.0542 898.9661 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.709993 -0.396083 -0.427448 -0.397381 -0.767511 0.519085 0.544032 0.489541 0.492115 0.491533 -0.857028 0.516882 -0.873877 0.519991 0.521330 0.518633 -0.855708 0.487606 -0.855932 0.491561 -0.854920 0.487567 0.496020 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2900 9.3961 9.4274 9.3974 8.7675 0.4809 0.4560 0.5105 0.5079 0.5085 8.8570 0.4831 8.8739 0.4800 0.4787 0.4814 8.8557 0.5124 8.8559 0.5084 8.8549 0.5124 0.5040 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7100 -0.3961 -0.4274 -0.3974 -0.7675 0.5191 0.5440 0.4895 0.4921 0.4915 -0.8570 0.5169 -0.8739 0.5200 0.5213 0.5186 -0.8557 0.4876 -0.8559 0.4916 -0.8549 0.4876 0.4960 3.6458 1.0026 0.9831 1.0048 1.8838 0.7544 0.7180 0.7501 0.7434 0.7439 1.7519 0.7222 1.7350 0.7529 0.7503 0.7540 1.7323 0.7557 1.7301 0.7438 1.7327 0.7538 0.7362 3.6458 1.0026 0.9831 1.0048 1.8838 0.7544 0.7180 0.7501 0.7434 0.7439 1.7519 0.7222 1.7350 0.7529 0.7503 0.7540 1.7323 0.7557 1.7301 0.7438 1.7327 0.7538 0.7362 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9531 0.7997 0.9511 0.8611 0.1285 0.2566 0.7257 0.6220 0.4551 0.7378 0.7437 0.7443 0.7205 0.5221 0.5196 0.5254 0.2331 0.2273 0.2302 0.7339 0.7441 0.7374 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007957826 -782.101657357500 0.84667 -0.02169 0.82498 9.23547 -7.86519 1.37028 0.38871 0.03903 0.42773 1.65566 4.20836 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.121,-1.1803,-.084;-.2972,-.595,-1.2717;.4166,-.1493,.8653;-.8904,-1.9716,.457;1.3227,-1.9607,-.3735;-.8697,.8473,1.3374;2.3595,-1.2875,-.9794;2.0993,1.7172,-.2352;-3.6128,-.5567,2.6702;-2.8358,2.2874,-1.1856;3.1574,-.7382,-1.4474;3.0516,-.8223,-2.4076;-1.7106,1.3559,1.419;-2.4628,.6506,1.5615;3.0455,.2652,-1.2115;-1.8483,1.8003,.4908;-3.4901,-.3892,1.7277;-3.0998,-1.2013,1.3815;2.856,1.6847,-.8336;3.6062,1.9647,-.2952;-1.9304,2.3855,-.8662;-1.4097,1.7939,-1.4242;1.6655,-2.4386,.3921; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 675.2181277031 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 1.982e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.025 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.121,-1.1803,-.084;-.2972,-.595,-1.2717;.4166,-.1493,.8653;-.8904,-1.9716,.457;1.3227,-1.9607,-.3735;-.8697,.8473,1.3374;2.3595,-1.2875,-.9794;2.0993,1.7172,-.2352;-3.6128,-.5567,2.6702;-2.8358,2.2874,-1.1856;3.1574,-.7382,-1.4474;3.0516,-.8223,-2.4076;-1.7106,1.3559,1.419;-2.4628,.6506,1.5615;3.0455,.2652,-1.2115;-1.8483,1.8003,.4908;-3.4901,-.3892,1.7277;-3.0998,-1.2013,1.3815;2.856,1.6847,-.8336;3.6062,1.9647,-.2952;-1.9304,2.3855,-.8662;-1.4097,1.7939,-1.4242;1.6655,-2.4386,.3921; 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 1631 GEPOL Volume 1057.8426 GEPOL Surface-area 797.1035 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16410638 675.21812770 -1457.38223409 -2415.07081579 957.68858171 -0.14833791 -1559.39073698 777.22663060 2.00635268 45.999978413066 45.999978413066 91.999956826132 -49.260214606698 -4.186785184637 -53.446999791335 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.0087 -681.6554 -681.6342 -532.0791 -532.0757 -531.2228 -531.2101 -531.2021 -530.7298 -192.2014 -35.7498 -34.5004 -34.3728 -32.5167 -32.4493 -31.1895 -31.0897 -30.9944 -30.4495 -17.8663 -17.6570 -17.6161 -17.5948 -17.3220 -16.7305 -16.7006 -16.6863 -16.1637 -15.3787 -15.1846 -14.0348 -13.7886 -13.2260 -13.1215 -12.9416 -12.8662 -12.7579 -12.6149 -12.2246 -12.0647 -11.6450 -11.4676 -11.0964 -11.0325 -10.9439 -10.5901 2.7910 3.3429 3.8158 4.2585 4.7341 5.4112 5.7213 5.7897 6.2920 7.4941 7.9331 8.1333 8.4165 9.1769 9.6994 9.7497 10.3186 12.3569 12.5909 13.4785 14.8494 20.4711 21.6212 21.8327 21.9975 22.6834 23.2957 23.4816 24.1369 24.2225 24.6497 25.4464 25.8861 25.9689 26.0097 26.5076 26.9554 27.4815 27.9568 28.0939 28.6072 29.5022 29.9174 30.5215 30.6875 31.2090 31.3217 31.6872 31.8268 31.8751 32.1304 32.6815 32.8178 33.1287 33.4720 34.1641 34.4824 34.9612 35.2674 35.9175 36.3549 36.4352 36.9830 37.9561 38.3865 38.5492 39.8481 40.6625 42.3256 44.8628 45.8101 46.0214 46.2018 46.3520 46.6375 46.6739 47.2427 47.3313 47.4085 47.6158 47.6590 47.7297 48.0074 48.2724 48.5314 48.7373 48.8216 48.9046 49.2315 49.3460 49.7450 49.9521 51.4247 52.0090 52.1778 52.6928 54.1763 56.6218 62.1265 64.6430 64.6836 64.8824 65.6137 66.7948 67.1357 68.3866 69.9524 71.3800 71.9860 72.2836 72.4867 73.1299 76.3566 77.2736 78.2497 79.8944 83.2052 87.2528 88.7800 88.9992 270.4815 687.5112 687.9406 691.2826 694.1587 697.1272 697.3360 889.7971 891.0545 898.9643 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.710009 -0.396204 -0.427384 -0.397311 -0.767589 0.519061 0.544060 0.489554 0.492126 0.491507 -0.857046 0.516891 -0.873865 0.520002 0.521340 0.518608 -0.855748 0.487623 -0.855932 0.491551 -0.854818 0.487545 0.496020 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2900 9.3962 9.4274 9.3973 8.7676 0.4809 0.4559 0.5104 0.5079 0.5085 8.8570 0.4831 8.8739 0.4800 0.4787 0.4814 8.8557 0.5124 8.8559 0.5084 8.8548 0.5125 0.5040 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 0.7100 -0.3962 -0.4274 -0.3973 -0.7676 0.5191 0.5441 0.4896 0.4921 0.4915 -0.8570 0.5169 -0.8739 0.5200 0.5213 0.5186 -0.8557 0.4876 -0.8559 0.4916 -0.8548 0.4875 0.4960 3.6458 1.0024 0.9832 1.0049 1.8837 0.7545 0.7179 0.7501 0.7434 0.7439 1.7519 0.7222 1.7350 0.7529 0.7503 0.7540 1.7322 0.7557 1.7301 0.7438 1.7328 0.7538 0.7362 3.6458 1.0024 0.9832 1.0049 1.8837 0.7545 0.7179 0.7501 0.7434 0.7439 1.7519 0.7222 1.7350 0.7529 0.7503 0.7540 1.7322 0.7557 1.7301 0.7438 1.7328 0.7538 0.7362 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9529 0.7998 0.9512 0.8611 0.1285 0.2566 0.7257 0.6221 0.4551 0.7378 0.7437 0.7443 0.7205 0.5221 0.5196 0.5253 0.2331 0.2272 0.2302 0.7339 0.7441 0.7375 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007957826 -782.101678348790 0.84667 -0.02188 0.82480 9.23547 -7.86526 1.37021 0.38871 0.03911 0.42782 1.65554 4.20804