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:.2686,-.2242,-.699;-1.057,-.4413,-1.1798;.4388,1.1249,-.3795;.4464,-1.0082,.4441;1.2226,-.5469,-1.7628;-2.3858,.1883,-.4407;2.5587,-.4437,-1.434;4.1456,-1.9138,1.3169;-.9967,2.6465,.2992;-3.6868,-1.3719,2.0383;3.5968,-.3781,-1.1636;3.8592,.5527,-1.2336;-3.096,.7213,-.0061;-2.6518,1.6249,.241;3.6827,-.6523,-.1612;-3.3901,.2368,.8587;-1.9074,2.8773,.529;-1.8906,3.002,1.4863;3.7331,-1.0437,1.2483;2.8169,-1.1852,1.5242;-3.8494,-.4226,2.108;-4.8099,-.3473,2.1578;1.083,-1.4255,-2.1408; 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 655.5371078327 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 1.989e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.036 sec Total time needed 0.051 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:.2686,-.2242,-.699;-1.057,-.4413,-1.1798;.4388,1.1249,-.3795;.4464,-1.0082,.4441;1.2226,-.5469,-1.7628;-2.3858,.1883,-.4407;2.5587,-.4437,-1.434;4.1456,-1.9138,1.3169;-.9967,2.6465,.2992;-3.6868,-1.3719,2.0383;3.5968,-.3781,-1.1636;3.8592,.5527,-1.2336;-3.096,.7213,-.0061;-2.6518,1.6249,.241;3.6827,-.6523,-.1612;-3.3901,.2368,.8587;-1.9074,2.8773,.529;-1.8906,3.002,1.4863;3.7331,-1.0437,1.2483;2.8169,-1.1852,1.5242;-3.8494,-.4226,2.108;-4.8099,-.3473,2.1578;1.083,-1.4255,-2.1408; 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 1052.3539 GEPOL Surface-area 788.6057 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16460886 655.53710783 -1437.70171669 -2376.68028803 938.97857133 -0.14447017 -1559.37235285 777.20774399 2.00637779 45.999979196672 45.999979196672 91.999958393344 -49.258031711016 -4.187082551147 -53.445114262163 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 -682.1128 -681.7793 -681.6397 -532.0543 -532.0385 -531.2456 -531.1811 -531.1618 -530.7475 -192.3074 -35.8169 -34.6311 -34.3798 -32.4734 -32.4277 -31.1387 -31.1136 -30.9511 -30.4446 -18.0638 -17.6827 -17.5850 -17.5049 -17.3607 -16.7211 -16.6515 -16.6312 -16.1713 -15.3880 -15.2657 -14.0173 -13.7749 -13.2628 -13.1717 -13.0082 -12.8512 -12.6851 -12.5989 -12.2799 -12.1860 -11.7170 -11.4903 -11.1114 -11.0440 -10.8837 -10.5781 3.0310 3.2927 3.8814 4.2484 4.7131 5.5364 5.7358 5.9149 6.0135 7.5292 7.8801 8.0626 8.4058 9.3517 9.6396 9.8173 10.2315 12.4591 12.7931 12.8669 14.6553 20.4826 21.6026 21.6285 22.0761 23.0137 23.2603 23.4352 23.9978 24.1108 24.5211 25.3635 25.9360 26.0521 26.1086 26.5526 26.6727 27.6205 27.9228 28.1722 28.8827 29.5139 29.7902 30.5056 31.0073 31.1370 31.4780 31.6293 31.7539 31.9199 32.0379 32.3736 32.5217 32.9827 33.3878 33.8082 34.2040 35.0064 35.3028 35.7048 35.8618 36.4127 37.2464 37.5455 38.4204 39.4386 40.1418 41.0907 42.6830 44.6467 45.6454 45.9522 46.2486 46.3636 46.5145 46.7866 47.2301 47.4054 47.4423 47.6131 47.6575 47.7338 48.0669 48.1552 48.5564 48.6904 48.8555 49.0320 49.2159 49.6570 49.9413 50.2749 51.0299 51.8007 51.9788 52.7183 53.4788 56.1312 61.8772 64.6391 64.7548 65.0898 65.6339 65.8850 67.5920 68.3309 70.1132 71.9087 71.9184 72.1384 72.4030 73.1076 76.4774 77.5580 78.3465 79.8969 82.6279 86.9417 88.6454 88.8649 270.2385 687.7323 688.0066 691.3290 694.0273 697.1375 697.4814 890.0082 890.3567 898.2759 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 0.720989 -0.420263 -0.399420 -0.398143 -0.771148 0.524358 0.544458 0.492676 0.483910 0.490724 -0.858443 0.516331 -0.880382 0.517840 0.521133 0.519907 -0.861240 0.489380 -0.855040 0.488948 -0.853571 0.490814 0.496181 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 4.2790 9.4203 9.3994 9.3981 8.7711 0.4756 0.4555 0.5073 0.5161 0.5093 8.8584 0.4837 8.8804 0.4822 0.4789 0.4801 8.8612 0.5106 8.8550 0.5111 8.8536 0.5092 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 0.7210 -0.4203 -0.3994 -0.3981 -0.7711 0.5244 0.5445 0.4927 0.4839 0.4907 -0.8584 0.5163 -0.8804 0.5178 0.5211 0.5199 -0.8612 0.4894 -0.8550 0.4889 -0.8536 0.4908 0.4962 3.6279 0.9887 1.0026 1.0076 1.8783 0.7487 0.7173 0.7427 0.7671 0.7444 1.7501 0.7226 1.7234 0.7557 0.7496 0.7550 1.7251 0.7462 1.7325 0.7528 1.7335 0.7441 0.7360 3.6279 0.9887 1.0026 1.0076 1.8783 0.7487 0.7173 0.7427 0.7671 0.7444 1.7501 0.7226 1.7234 0.7557 0.7496 0.7550 1.7251 0.7462 1.7325 0.7528 1.7335 0.7441 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 0.8128 0.9233 0.9586 0.8552 0.1335 0.2556 0.7259 0.6094 0.4559 0.7431 0.7213 0.7448 0.7209 0.5163 0.5251 0.5250 0.2320 0.2325 0.2288 0.7467 0.7352 0.7446 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007527633 -782.101021740840 -1.27243 1.24122 -0.03121 0.76706 -2.05799 -1.29092 6.25146 -4.22529 2.02617 2.40267 6.10711 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:.2679,-.2181,-.7027;-1.0566,-.4354,-1.1852;.4406,1.1338,-.4015;.438,-.9872,.4498;1.2251,-.5555,-1.7573;-2.39,.1931,-.4427;2.564,-.4507,-1.4348;4.1422,-1.9214,1.3138;-1.0026,2.6505,.2991;-3.6802,-1.3754,2.034;3.6002,-.3801,-1.1618;3.8634,.5497,-1.239;-3.0992,.7247,-.0055;-2.6531,1.6257,.2485;3.684,-.6467,-.158;-3.3968,.2345,.8562;-1.9121,2.8779,.5344;-1.8916,2.9989,1.4916;3.7346,-1.0487,1.2495;2.8192,-1.1849,1.5259;-3.8445,-.4272,2.1061;-4.8051,-.3517,2.1589;1.0835,-1.4359,-2.1284; 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 655.5017581687 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 2.000e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.020 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:.2679,-.2181,-.7027;-1.0566,-.4354,-1.1852;.4406,1.1338,-.4015;.438,-.9872,.4498;1.2251,-.5555,-1.7573;-2.39,.1931,-.4427;2.564,-.4507,-1.4348;4.1422,-1.9214,1.3138;-1.0026,2.6505,.2991;-3.6802,-1.3754,2.034;3.6002,-.3801,-1.1618;3.8634,.5497,-1.239;-3.0992,.7247,-.0055;-2.6531,1.6257,.2485;3.684,-.6467,-.158;-3.3968,.2345,.8562;-1.9121,2.8779,.5344;-1.8916,2.9989,1.4916;3.7346,-1.0487,1.2495;2.8192,-1.1849,1.5259;-3.8445,-.4272,2.1061;-4.8051,-.3517,2.1589;1.0835,-1.4359,-2.1284; 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 1634 GEPOL Volume 1052.5034 GEPOL Surface-area 789.2369 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16456554 655.50175817 -1437.66632371 -2376.62161990 938.95529619 -0.14468456 -1559.38600941 777.22144387 2.00635999 45.999987401291 45.999987401291 91.999974802582 -49.259956505740 -4.187253679674 -53.447210185414 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 -682.1016 -681.7654 -681.6337 -532.0544 -532.0376 -531.2342 -531.1825 -531.1608 -530.7269 -192.2805 -35.8149 -34.6194 -34.3815 -32.4698 -32.4348 -31.1461 -31.1163 -30.9562 -30.4412 -18.0569 -17.6807 -17.5953 -17.5100 -17.3593 -16.7292 -16.6621 -16.6433 -16.1729 -15.3873 -15.2621 -14.0116 -13.7715 -13.2562 -13.1673 -13.0069 -12.8452 -12.6836 -12.5949 -12.2736 -12.1754 -11.7085 -11.4857 -11.1147 -11.0428 -10.8883 -10.5681 3.0337 3.2931 3.8814 4.2552 4.7173 5.5376 5.7387 5.9153 6.0156 7.5366 7.8856 8.0700 8.4243 9.3664 9.6465 9.8267 10.2183 12.4993 12.8029 12.9043 14.6986 20.4835 21.5961 21.6396 22.0873 23.0190 23.2578 23.4332 23.9982 24.1177 24.5266 25.3853 25.9442 26.0532 26.1070 26.5462 26.6777 27.6224 27.9306 28.1581 28.8648 29.5294 29.8028 30.5098 31.0211 31.1323 31.4692 31.6366 31.7450 31.9135 32.0424 32.3692 32.5221 32.9800 33.3986 33.8121 34.1871 35.0240 35.3093 35.6951 35.8514 36.4059 37.2329 37.5425 38.4010 39.4762 40.1338 41.1173 42.6835 44.6644 45.6970 45.9722 46.2518 46.3603 46.5253 46.7959 47.2331 47.4028 47.4392 47.6144 47.6512 47.7242 48.0668 48.1661 48.5777 48.7239 48.8705 49.0707 49.2257 49.6578 49.9550 50.2824 51.0489 51.7946 51.9820 52.7291 53.4692 56.1541 61.9561 64.6574 64.7607 65.1022 65.6764 65.8965 67.6498 68.3483 70.1325 71.8970 71.9310 72.1647 72.4310 73.1392 76.4542 77.5250 78.3701 79.9264 82.6743 86.9804 88.7074 88.9048 270.3110 687.7315 688.0068 691.3500 694.0385 697.1458 697.4597 890.0288 890.3875 898.3153 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 0.718281 -0.420349 -0.399048 -0.397184 -0.770576 0.524061 0.544251 0.492620 0.484071 0.490873 -0.857900 0.516548 -0.880722 0.517907 0.521298 0.519980 -0.860895 0.489534 -0.855053 0.488811 -0.853374 0.491016 0.495852 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 4.2817 9.4203 9.3990 9.3972 8.7706 0.4759 0.4557 0.5074 0.5159 0.5091 8.8579 0.4835 8.8807 0.4821 0.4787 0.4800 8.8609 0.5105 8.8551 0.5112 8.8534 0.5090 0.5041 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 0.7183 -0.4203 -0.3990 -0.3972 -0.7706 0.5241 0.5443 0.4926 0.4841 0.4909 -0.8579 0.5165 -0.8807 0.5179 0.5213 0.5200 -0.8609 0.4895 -0.8551 0.4888 -0.8534 0.4910 0.4959 3.6316 0.9884 1.0025 1.0088 1.8787 0.7490 0.7177 0.7428 0.7668 0.7443 1.7509 0.7224 1.7226 0.7554 0.7494 0.7548 1.7256 0.7460 1.7322 0.7528 1.7341 0.7440 0.7362 3.6316 0.9884 1.0025 1.0088 1.8787 0.7490 0.7177 0.7428 0.7668 0.7443 1.7509 0.7224 1.7226 0.7554 0.7494 0.7548 1.7256 0.7460 1.7322 0.7528 1.7341 0.7440 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 0.8133 0.9242 0.9603 0.8561 0.1330 0.2550 0.7262 0.6103 0.4568 0.7432 0.7216 0.7447 0.7207 0.5167 0.5244 0.5241 0.2325 0.2319 0.2297 0.7466 0.7356 0.7444 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007523418 -782.101075800542 -1.26132 1.23076 -0.03056 0.68247 -1.99371 -1.31124 6.29864 -4.26029 2.03835 2.42387 6.16099 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:.2625,-.2053,-.7152;-1.0587,-.4192,-1.2065;.4423,1.1516,-.4486;.409,-.9465,.4556;1.2299,-.5773,-1.7462;-2.4021,.2048,-.4467;2.5716,-.4569,-1.4271;4.1362,-1.9327,1.313;-1.0154,2.6621,.2995;-3.6637,-1.3859,2.021;3.6072,-.3861,-1.1609;3.8763,.5414,-1.2426;-3.1084,.7314,-.0012;-2.6645,1.6359,.2487;3.6941,-.6545,-.1598;-3.3954,.2383,.8651;-1.923,2.8791,.5495;-1.8937,2.9878,1.5076;3.7409,-1.0542,1.2518;2.8262,-1.1754,1.5316;-3.8326,-.4399,2.1031;-4.7935,-.3651,2.1601;1.0858,-1.4633,-2.1005; 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 655.1118406015 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 1.990e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.016 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:.2625,-.2053,-.7152;-1.0587,-.4192,-1.2065;.4423,1.1516,-.4486;.409,-.9465,.4556;1.2299,-.5773,-1.7462;-2.4021,.2048,-.4467;2.5716,-.4569,-1.4271;4.1362,-1.9327,1.313;-1.0154,2.6621,.2995;-3.6637,-1.3859,2.021;3.6072,-.3861,-1.1609;3.8763,.5414,-1.2426;-3.1084,.7314,-.0012;-2.6645,1.6359,.2487;3.6941,-.6545,-.1598;-3.3954,.2383,.8651;-1.923,2.8791,.5495;-1.8937,2.9878,1.5076;3.7409,-1.0542,1.2518;2.8262,-1.1754,1.5316;-3.8326,-.4399,2.1031;-4.7935,-.3651,2.1601;1.0858,-1.4633,-2.1005; 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 1632 GEPOL Volume 1053.1470 GEPOL Surface-area 791.1845 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16435956 655.11184060 -1437.27620017 -2375.88259704 938.60639687 -0.14513228 -1559.40333415 777.23897459 2.00633703 46.000001680546 46.000001680546 92.000003361093 -49.262432125372 -4.187387329946 -53.449819455318 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 -682.0617 -681.7383 -681.6197 -532.0649 -532.0321 -531.2261 -531.1896 -531.1654 -530.6985 -192.2318 -35.7989 -34.5842 -34.3770 -32.4634 -32.4526 -31.1580 -31.1191 -30.9620 -30.4282 -18.0339 -17.6779 -17.6257 -17.5223 -17.3536 -16.7395 -16.6860 -16.6637 -16.1671 -15.3759 -15.2490 -13.9972 -13.7675 -13.2409 -13.1572 -13.0005 -12.8299 -12.6795 -12.5887 -12.2553 -12.1509 -11.6857 -11.4758 -11.1200 -11.0421 -10.8901 -10.5491 3.0302 3.2858 3.8766 4.2626 4.7204 5.5329 5.7330 5.9079 6.0161 7.5425 7.8959 8.0799 8.4435 9.3593 9.6695 9.8391 10.2582 12.5579 12.8304 12.9671 14.7759 20.4962 21.5940 21.6560 22.0771 23.0580 23.2543 23.4181 23.9894 24.1416 24.5223 25.4161 25.9477 26.0482 26.0935 26.5254 26.6842 27.5954 27.9610 28.1137 28.8195 29.5382 29.8150 30.5080 31.0560 31.1189 31.4597 31.6473 31.7407 31.9133 32.0512 32.3698 32.5331 32.9627 33.4184 33.8202 34.1414 35.0575 35.3257 35.6794 35.8282 36.3790 37.1838 37.5444 38.3642 39.5373 40.0849 41.1502 42.6726 44.7098 45.7997 45.9970 46.2563 46.3672 46.5278 46.8090 47.2382 47.4099 47.4492 47.6143 47.6468 47.7060 48.0881 48.1707 48.5785 48.7574 48.8825 49.0990 49.2405 49.6732 49.9706 50.3207 51.0986 51.7810 51.9974 52.7308 53.4424 56.1879 62.0862 64.6774 64.7498 65.0761 65.7600 65.8863 67.6939 68.3321 70.1748 71.8559 71.9444 72.1927 72.4425 73.1713 76.4388 77.4614 78.4300 79.9671 82.7269 87.0298 88.8022 88.9847 270.4086 687.7159 688.0089 691.3576 694.0102 697.1309 697.4344 890.0693 890.4311 898.3941 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 0.714200 -0.420778 -0.399037 -0.396026 -0.770388 0.523442 0.544650 0.492557 0.484510 0.491303 -0.857148 0.517203 -0.881318 0.518320 0.521224 0.520347 -0.860421 0.489914 -0.855117 0.488826 -0.853121 0.491506 0.495354 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 4.2858 9.4208 9.3990 9.3960 8.7704 0.4766 0.4553 0.5074 0.5155 0.5087 8.8571 0.4828 8.8813 0.4817 0.4788 0.4797 8.8604 0.5101 8.8551 0.5112 8.8531 0.5085 0.5046 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 0.7142 -0.4208 -0.3990 -0.3960 -0.7704 0.5234 0.5447 0.4926 0.4845 0.4913 -0.8571 0.5172 -0.8813 0.5183 0.5212 0.5203 -0.8604 0.4899 -0.8551 0.4888 -0.8531 0.4915 0.4954 3.6375 0.9876 1.0017 1.0100 1.8785 0.7498 0.7177 0.7429 0.7659 0.7439 1.7520 0.7219 1.7218 0.7547 0.7499 0.7539 1.7263 0.7457 1.7320 0.7523 1.7346 0.7436 0.7367 3.6375 0.9876 1.0017 1.0100 1.8785 0.7498 0.7177 0.7429 0.7659 0.7439 1.7520 0.7219 1.7218 0.7547 0.7499 0.7539 1.7263 0.7457 1.7320 0.7523 1.7346 0.7436 0.7367 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8144 0.9252 0.9630 0.8575 0.1315 0.2533 0.7265 0.6124 0.4582 0.7433 0.7221 0.7442 0.7200 0.5179 0.5234 0.5218 0.2328 0.2312 0.2309 0.7461 0.7364 0.7439 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007510313 -782.101156414609 -1.18487 1.18271 -0.00217 0.51231 -1.85414 -1.34183 6.44761 -4.36382 2.08379 2.47844 6.29970 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:.2566,-.2026,-.7237;-1.0618,-.4073,-1.2272;.4443,1.1536,-.4608;.3843,-.9403,.4509;1.2323,-.5891,-1.7414;-2.4096,.2133,-.4526;2.5765,-.4643,-1.424;4.1343,-1.9354,1.3151;-1.0218,2.6736,.2989;-3.6504,-1.389,2.0165;3.6111,-.3893,-1.1593;3.8802,.5378,-1.2461;-3.1122,.7375,.0002;-2.6628,1.6364,.2631;3.6989,-.654,-.1579;-3.401,.2331,.8607;-1.9295,2.883,.5563;-1.8946,2.9887,1.5147;3.7455,-1.0539,1.2555;2.8299,-1.168,1.5375;-3.8231,-.4436,2.1003;-4.7836,-.3725,2.1646;1.0873,-1.4774,-2.0899; 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 654.6930579106 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 1.995e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.022 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:.2566,-.2026,-.7237;-1.0618,-.4073,-1.2272;.4443,1.1536,-.4608;.3843,-.9403,.4509;1.2323,-.5891,-1.7414;-2.4096,.2133,-.4526;2.5765,-.4643,-1.424;4.1343,-1.9354,1.3151;-1.0218,2.6736,.2989;-3.6504,-1.389,2.0165;3.6111,-.3893,-1.1593;3.8802,.5378,-1.2461;-3.1122,.7375,.0002;-2.6628,1.6364,.2631;3.6989,-.654,-.1579;-3.401,.2331,.8607;-1.9295,2.883,.5563;-1.8946,2.9887,1.5147;3.7455,-1.0539,1.2555;2.8299,-1.168,1.5375;-3.8231,-.4436,2.1003;-4.7836,-.3725,2.1646;1.0873,-1.4774,-2.0899; 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 1054.2415 GEPOL Surface-area 793.2436 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16414052 654.69305791 -1436.85719844 -2375.08378823 938.22658979 -0.14558969 -1559.40339337 777.23925285 2.00633639 46.000012223382 46.000012223382 92.000024446765 -49.262427985526 -4.187289128241 -53.449717113767 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 -682.0407 -681.7270 -681.6057 -532.0791 -532.0237 -531.2296 -531.2007 -531.1815 -530.6893 -192.2191 -35.7840 -34.5652 -34.3664 -32.4685 -32.4508 -31.1681 -31.1139 -30.9676 -30.4157 -18.0168 -17.6745 -17.6364 -17.5235 -17.3460 -16.7351 -16.6954 -16.6718 -16.1577 -15.3646 -15.2387 -13.9900 -13.7655 -13.2291 -13.1526 -12.9962 -12.8253 -12.6794 -12.5845 -12.2439 -12.1391 -11.6714 -11.4668 -11.1280 -11.0420 -10.9002 -10.5378 3.0236 3.2789 3.8695 4.2591 4.7183 5.5243 5.7215 5.8961 6.0119 7.5358 7.8976 8.0796 8.4458 9.3556 9.6653 9.8538 10.2628 12.5692 12.8333 12.9849 14.7981 20.5005 21.6020 21.6655 22.0916 23.0617 23.2530 23.4194 23.9788 24.1484 24.5238 25.4340 25.9467 26.0387 26.0849 26.5174 26.6875 27.5929 27.9741 28.0897 28.7952 29.5334 29.8481 30.5016 31.0692 31.1138 31.4612 31.6463 31.7341 31.9058 32.0427 32.3566 32.5509 32.9605 33.4169 33.8242 34.1181 35.0623 35.3267 35.6499 35.8094 36.3427 37.1162 37.5573 38.3133 39.5440 40.0433 41.1500 42.6511 44.7346 45.8315 46.0069 46.2612 46.3608 46.5304 46.8078 47.2389 47.3988 47.4397 47.6151 47.6383 47.6956 48.0813 48.1683 48.6039 48.7731 48.8844 49.0872 49.2216 49.6690 49.9767 50.3367 51.1215 51.7701 51.9945 52.7418 53.4308 56.2086 62.1095 64.6566 64.7443 65.0750 65.7969 65.8768 67.6668 68.3145 70.1633 71.7989 71.9297 72.1739 72.4370 73.1718 76.4056 77.3811 78.4620 79.9576 82.7389 87.0370 88.8122 89.0006 270.4219 687.6954 687.9868 691.3754 693.9915 697.1436 697.4243 890.0734 890.4413 898.4193 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 0.713257 -0.421403 -0.399098 -0.396232 -0.770788 0.523033 0.544601 0.492480 0.484848 0.491626 -0.856666 0.517578 -0.881570 0.518375 0.521270 0.520406 -0.859868 0.490251 -0.855184 0.489136 -0.852901 0.491761 0.495086 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 4.2867 9.4214 9.3991 9.3962 8.7708 0.4770 0.4554 0.5075 0.5152 0.5084 8.8567 0.4824 8.8816 0.4816 0.4787 0.4796 8.8599 0.5097 8.8552 0.5109 8.8529 0.5082 0.5049 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 0.7133 -0.4214 -0.3991 -0.3962 -0.7708 0.5230 0.5446 0.4925 0.4848 0.4916 -0.8567 0.5176 -0.8816 0.5184 0.5213 0.5204 -0.8599 0.4903 -0.8552 0.4891 -0.8529 0.4918 0.4951 3.6393 0.9869 1.0015 1.0095 1.8779 0.7502 0.7180 0.7429 0.7652 0.7437 1.7528 0.7216 1.7209 0.7542 0.7500 0.7536 1.7271 0.7454 1.7319 0.7516 1.7353 0.7433 0.7369 3.6393 0.9869 1.0015 1.0095 1.8779 0.7502 0.7180 0.7429 0.7652 0.7437 1.7528 0.7216 1.7209 0.7542 0.7500 0.7536 1.7271 0.7454 1.7319 0.7516 1.7353 0.7433 0.7369 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8147 0.9262 0.9636 0.8576 0.1305 0.2523 0.7267 0.6138 0.4593 0.7433 0.7228 0.7439 0.7196 0.5184 0.5223 0.5205 0.2335 0.2308 0.2320 0.7458 0.7368 0.7436 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007498427 -782.101183305695 -1.11812 1.13470 0.01657 0.46521 -1.81477 -1.34956 6.54396 -4.42501 2.11895 2.51228 6.38570 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:.224,-.188,-.7679;-1.0784,-.3453,-1.3379;.4548,1.1665,-.5341;.2482,-.8979,.4356;1.2432,-.6555,-1.7146;-2.4484,.257,-.484;2.5994,-.5048,-1.4073;4.122,-1.951,1.3234;-1.0537,2.7354,.2993;-3.5818,-1.4114,1.9845;3.6288,-.4066,-1.1497;3.8967,.5183,-1.2681;-3.132,.7667,.009;-2.6676,1.6536,.3031;3.7211,-.6436,-.1443;-3.4023,.2228,.8597;-1.9606,2.9009,.5992;-1.895,2.9787,1.5607;3.7701,-1.0525,1.2748;2.8505,-1.1284,1.5679;-3.7721,-.4698,2.0873;-4.7314,-.4168,2.1821;1.0949,-1.558,-2.0264; 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 651.9839809640 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 2.031e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.021 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.224,-.188,-.7679;-1.0784,-.3453,-1.3379;.4548,1.1665,-.5341;.2482,-.8979,.4356;1.2432,-.6555,-1.7146;-2.4484,.257,-.484;2.5994,-.5048,-1.4073;4.122,-1.951,1.3234;-1.0537,2.7354,.2993;-3.5818,-1.4114,1.9845;3.6288,-.4066,-1.1497;3.8967,.5183,-1.2681;-3.132,.7667,.009;-2.6676,1.6536,.3031;3.7211,-.6436,-.1443;-3.4023,.2228,.8597;-1.9606,2.9009,.5992;-1.895,2.9787,1.5607;3.7701,-1.0525,1.2748;2.8505,-1.1284,1.5679;-3.7721,-.4698,2.0873;-4.7314,-.4168,2.1821;1.0949,-1.558,-2.0264; 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 1628 GEPOL Volume 1059.5284 GEPOL Surface-area 805.9360 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16246062 651.98398096 -1434.14644158 -2369.85580445 935.70936287 -0.14772218 -1559.34102134 777.17856072 2.00641281 46.000031214038 46.000031214038 92.000062428076 -49.255212316536 -4.185957609697 -53.441169926232 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9458 -681.6857 -681.5499 -532.1262 -532.0014 -531.2420 -531.2321 -531.2311 -530.6543 -192.1996 -35.6843 -34.4634 -34.2936 -32.5016 -32.4096 -31.1934 -31.0754 -30.9699 -30.3313 -17.9327 -17.6940 -17.6310 -17.5150 -17.2995 -16.7315 -16.6997 -16.6809 -16.0855 -15.2857 -15.1654 -13.9511 -13.7453 -13.1659 -13.1188 -12.9605 -12.7940 -12.6755 -12.5648 -12.1810 -12.0791 -11.6071 -11.4253 -11.1528 -11.0331 -10.9229 -10.4878 2.9831 3.2348 3.8275 4.2358 4.6969 5.4599 5.6614 5.8255 5.9846 7.4983 7.8556 8.0489 8.4285 9.2822 9.6244 9.8711 10.2654 12.5236 12.7690 13.0504 14.7803 20.5469 21.6274 21.7069 22.1182 23.0907 23.2421 23.4030 23.9294 24.1806 24.5196 25.4997 25.9240 25.9746 26.0378 26.4567 26.7198 27.5301 27.9521 28.0586 28.6848 29.5154 30.0253 30.4704 31.1049 31.1524 31.4860 31.6239 31.7062 31.8945 32.0290 32.3411 32.6451 32.9456 33.4110 33.8228 33.9867 35.0344 35.2999 35.4732 35.7149 36.1427 36.7740 37.5593 38.0822 39.4687 39.8035 41.1282 42.5503 44.7132 45.9408 45.9606 46.2653 46.3302 46.5341 46.7550 47.2476 47.3758 47.4332 47.6123 47.6426 47.6574 48.0178 48.1506 48.5729 48.7563 48.8177 48.9939 49.1695 49.6751 50.0155 50.3447 51.2121 51.6795 51.9649 52.7569 53.3248 56.2175 62.0025 64.5377 64.6455 65.0033 65.7505 65.7943 67.3599 68.2342 70.0012 71.4096 71.8461 72.0429 72.2933 73.0691 76.1798 76.9737 78.5381 79.8633 82.6191 86.9122 88.7662 88.9209 270.2767 687.5714 687.8854 691.3911 693.8721 697.0582 697.3936 890.0126 890.3404 898.4132 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 0.718168 -0.425761 -0.399997 -0.401903 -0.775597 0.521298 0.543989 0.492194 0.486498 0.492971 -0.854214 0.519266 -0.882428 0.519012 0.521454 0.520956 -0.857387 0.491640 -0.855371 0.490434 -0.851890 0.493019 0.493649 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 4.2818 9.4258 9.4000 9.4019 8.7756 0.4787 0.4560 0.5078 0.5135 0.5070 8.8542 0.4807 8.8824 0.4810 0.4785 0.4790 8.8574 0.5084 8.8554 0.5096 8.8519 0.5070 0.5064 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 0.7182 -0.4258 -0.4000 -0.4019 -0.7756 0.5213 0.5440 0.4922 0.4865 0.4930 -0.8542 0.5193 -0.8824 0.5190 0.5215 0.5210 -0.8574 0.4916 -0.8554 0.4904 -0.8519 0.4930 0.4936 3.6356 0.9819 0.9997 1.0020 1.8721 0.7519 0.7201 0.7431 0.7615 0.7426 1.7567 0.7202 1.7185 0.7519 0.7502 0.7516 1.7306 0.7440 1.7314 0.7485 1.7378 0.7423 0.7381 3.6356 0.9819 0.9997 1.0020 1.8721 0.7519 0.7201 0.7431 0.7615 0.7426 1.7567 0.7202 1.7185 0.7519 0.7502 0.7516 1.7306 0.7440 1.7314 0.7485 1.7378 0.7423 0.7381 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8152 0.9309 0.9599 0.8544 0.1249 0.2479 0.7279 0.6209 0.4652 0.7434 0.7261 0.7425 0.7178 0.5205 0.5180 0.5143 0.2355 0.2290 0.2363 0.7443 0.7386 0.7424 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007436657 -782.100895817661 -0.74409 0.87097 0.12688 0.21249 -1.58440 -1.37192 7.03289 -4.76253 2.27036 2.65571 6.75028 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:.2409,-.1981,-.7433;-1.0688,-.3818,-1.2785;.4495,1.156,-.4884;.3237,-.9257,.4423;1.2333,-.6181,-1.7313;-2.4272,.234,-.4694;2.5823,-.4827,-1.4161;4.1309,-1.9373,1.3211;-1.034,2.7012,.3051;-3.617,-1.3996,1.9994;3.615,-.3985,-1.1553;3.8821,.5279,-1.2551;-3.1199,.7514,.0032;-2.6652,1.6472,.2739;3.7061,-.6515,-.1519;-3.3946,.232,.8622;-1.9413,2.8918,.5767;-1.8958,2.9854,1.5361;3.7569,-1.0496,1.2649;2.8406,-1.1494,1.5534;-3.7977,-.456,2.0928;-4.7575,-.395,2.1711;1.0884,-1.5136,-2.0613; 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 653.7660479101 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 2.003e-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 0.010 sec Total time needed 0.016 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:.2409,-.1981,-.7433;-1.0688,-.3818,-1.2785;.4495,1.156,-.4884;.3237,-.9257,.4423;1.2333,-.6181,-1.7313;-2.4272,.234,-.4694;2.5823,-.4827,-1.4161;4.1309,-1.9373,1.3211;-1.034,2.7012,.3051;-3.617,-1.3996,1.9994;3.615,-.3985,-1.1553;3.8821,.5279,-1.2551;-3.1199,.7514,.0032;-2.6652,1.6472,.2739;3.7061,-.6515,-.1519;-3.3946,.232,.8622;-1.9413,2.8918,.5767;-1.8958,2.9854,1.5361;3.7569,-1.0496,1.2649;2.8406,-1.1494,1.5534;-3.7977,-.456,2.0928;-4.7575,-.395,2.1711;1.0884,-1.5136,-2.0613; 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 1637 GEPOL Volume 1056.5506 GEPOL Surface-area 798.6222 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -782.16357033 653.76604791 -1435.92961824 -2373.30267461 937.37305637 -0.14649519 -1559.39981044 777.23624011 2.00633955 46.000022938599 46.000022938599 92.000045877198 -49.262092786912 -4.186981169890 -53.449073956801 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9952 -681.7008 -681.5694 -532.0950 -532.0301 -531.2379 -531.2180 -531.2078 -530.6655 -192.1929 -35.7440 -34.5234 -34.3331 -32.4831 -32.4488 -31.1883 -31.1102 -30.9813 -30.3874 -17.9829 -17.6802 -17.6474 -17.5251 -17.3330 -16.7257 -16.7088 -16.6861 -16.1306 -15.3363 -15.2098 -13.9769 -13.7650 -13.2034 -13.1433 -12.9848 -12.8146 -12.6823 -12.5830 -12.2181 -12.1109 -11.6380 -11.4449 -11.1418 -11.0431 -10.9137 -10.5132 3.0091 3.2623 3.8568 4.2543 4.7155 5.5004 5.6982 5.8727 6.0032 7.5275 7.8997 8.0705 8.4432 9.3356 9.6529 9.8646 10.2728 12.5935 12.8333 13.0242 14.8298 20.5195 21.6210 21.6732 22.0915 23.0854 23.2517 23.4043 23.9557 24.1654 24.5078 25.4671 25.9486 26.0355 26.0708 26.5050 26.7061 27.5703 28.0045 28.0507 28.7499 29.5289 29.9187 30.4910 31.0863 31.1270 31.4678 31.6466 31.7238 31.9048 32.0329 32.3526 32.5971 32.9538 33.4191 33.8234 34.0632 35.0583 35.3281 35.5900 35.7743 36.2559 36.9513 37.5859 38.1913 39.5642 39.9110 41.1489 42.6064 44.7778 45.8833 46.0175 46.2557 46.3538 46.5437 46.7886 47.2306 47.3833 47.4319 47.6189 47.6283 47.6806 48.0555 48.1786 48.5970 48.7631 48.8698 49.0432 49.1818 49.6699 49.9897 50.3539 51.1832 51.7506 51.9849 52.7450 53.4078 56.2406 62.1458 64.6215 64.7254 65.0523 65.8433 65.8960 67.5771 68.2923 70.1372 71.6682 71.9114 72.1405 72.4031 73.1563 76.3383 77.2207 78.5406 79.9231 82.7408 87.0623 88.8231 88.9975 270.4291 687.6398 687.9472 691.3799 693.9605 697.1236 697.3992 890.0710 890.4478 898.4611 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 0.711848 -0.422663 -0.399397 -0.397702 -0.771447 0.522379 0.544352 0.492389 0.485513 0.492193 -0.855633 0.518172 -0.881916 0.518919 0.521369 0.520877 -0.858888 0.490843 -0.855166 0.489788 -0.852514 0.492267 0.494419 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 4.2882 9.4227 9.3994 9.3977 8.7714 0.4776 0.4556 0.5076 0.5145 0.5078 8.8556 0.4818 8.8819 0.4811 0.4786 0.4791 8.8589 0.5092 8.8552 0.5102 8.8525 0.5077 0.5056 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 0.7118 -0.4227 -0.3994 -0.3977 -0.7714 0.5224 0.5444 0.4924 0.4855 0.4922 -0.8556 0.5182 -0.8819 0.5189 0.5214 0.5209 -0.8589 0.4908 -0.8552 0.4898 -0.8525 0.4923 0.4944 3.6424 0.9854 1.0006 1.0073 1.8770 0.7510 0.7189 0.7429 0.7635 0.7432 1.7544 0.7211 1.7201 0.7532 0.7501 0.7525 1.7285 0.7448 1.7320 0.7500 1.7362 0.7429 0.7375 3.6424 0.9854 1.0006 1.0073 1.8770 0.7510 0.7189 0.7429 0.7635 0.7432 1.7544 0.7211 1.7201 0.7532 0.7501 0.7525 1.7285 0.7448 1.7320 0.7500 1.7362 0.7429 0.7375 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.8158 0.9285 0.9637 0.8579 0.1280 0.2506 0.7273 0.6170 0.4616 0.7433 0.7245 0.7433 0.7190 0.5192 0.5207 0.5178 0.2340 0.2301 0.2337 0.7452 0.7377 0.7432 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007473288 -782.101200762015 -0.94910 1.01300 0.06390 0.37740 -1.73103 -1.35364 6.76232 -4.57167 2.19065 2.57592 6.54746 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:.2335,-.1965,-.7514;-1.0718,-.3721,-1.2999;.4512,1.1575,-.5033;.2965,-.9163,.4415;1.2315,-.632,-1.7275;-2.4346,.2441,-.4793;2.5808,-.4891,-1.4109;4.1312,-1.9359,1.3241;-1.0374,2.715,.3103;-3.6007,-1.4052,1.9894;3.6135,-.4032,-1.1538;3.8792,.5232,-1.2569;-3.1222,.7586,.0028;-2.6652,1.6525,.2773;3.7079,-.6542,-.1505;-3.3914,.2322,.8603;-1.945,2.8958,.5875;-1.8956,2.9827,1.5475;3.7625,-1.0459,1.2684;2.8474,-1.1405,1.5619;-3.7844,-.4626,2.0877;-4.744,-.4061,2.1734;1.0875,-1.5317,-2.0466; 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 653.4233315159 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 2.000e-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 0.009 sec Total time needed 0.015 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:.2335,-.1965,-.7514;-1.0718,-.3721,-1.2999;.4512,1.1575,-.5033;.2965,-.9163,.4415;1.2315,-.632,-1.7275;-2.4346,.2441,-.4793;2.5808,-.4891,-1.4109;4.1312,-1.9359,1.3241;-1.0374,2.715,.3103;-3.6007,-1.4052,1.9894;3.6135,-.4032,-1.1538;3.8792,.5232,-1.2569;-3.1222,.7586,.0028;-2.6652,1.6525,.2773;3.7079,-.6542,-.1505;-3.3914,.2322,.8603;-1.945,2.8958,.5875;-1.8956,2.9827,1.5475;3.7625,-1.0459,1.2684;2.8474,-1.1405,1.5619;-3.7844,-.4626,2.0877;-4.744,-.4061,2.1734;1.0875,-1.5317,-2.0466; 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 1057.3243 GEPOL Surface-area 801.1477 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16332162 653.42333152 -1435.58665314 -2372.64157327 937.05492013 -0.14689455 -1559.39214303 777.22882141 2.00634884 46.000025675240 46.000025675240 92.000051350480 -49.261423451603 -4.186810239487 -53.448233691091 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9760 -681.6898 -681.5625 -532.1040 -532.0182 -531.2319 -531.2236 -531.2048 -530.6592 -192.1816 -35.7258 -34.5056 -34.3173 -32.4901 -32.4432 -31.1918 -31.1100 -30.9823 -30.3774 -17.9686 -17.6814 -17.6497 -17.5268 -17.3272 -16.7204 -16.7107 -16.6862 -16.1183 -15.3239 -15.1947 -13.9721 -13.7632 -13.1952 -13.1351 -12.9781 -12.8082 -12.6827 -12.5789 -12.2073 -12.0978 -11.6253 -11.4381 -11.1440 -11.0420 -10.9155 -10.5072 3.0044 3.2564 3.8518 4.2541 4.7145 5.4911 5.6907 5.8636 5.9999 7.5276 7.8972 8.0640 8.4432 9.3226 9.6442 9.8676 10.2851 12.5960 12.8314 13.0390 14.8306 20.5323 21.6318 21.6710 22.0885 23.0927 23.2528 23.3991 23.9461 24.1699 24.5052 25.4802 25.9505 26.0378 26.0676 26.5020 26.7219 27.5612 28.0051 28.0544 28.7322 29.5296 29.9453 30.4872 31.0939 31.1402 31.4706 31.6459 31.7256 31.9058 32.0295 32.3529 32.6109 32.9536 33.4212 33.8187 34.0393 35.0512 35.3266 35.5655 35.7628 36.2190 36.8823 37.5915 38.1482 39.5634 39.8456 41.1429 42.5862 44.7780 45.9056 46.0148 46.2561 46.3564 46.5481 46.7758 47.2254 47.3785 47.4322 47.6199 47.6258 47.6774 48.0409 48.1910 48.5879 48.7578 48.8621 49.0211 49.1722 49.6741 49.9942 50.3548 51.2099 51.7385 51.9854 52.7488 53.3999 56.2433 62.1528 64.6198 64.7179 65.0444 65.8313 65.9152 67.5198 68.2824 70.1282 71.6146 71.9041 72.1354 72.3864 73.1468 76.3394 77.1623 78.5740 79.9151 82.7226 87.0582 88.8235 88.9880 270.4199 687.6180 687.9453 691.3814 693.9501 697.1242 697.4045 890.0721 890.4319 898.4632 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 0.712241 -0.422944 -0.399886 -0.399052 -0.771870 0.522094 0.544417 0.492313 0.485678 0.492332 -0.855564 0.518327 -0.881608 0.519094 0.521346 0.520983 -0.858274 0.490942 -0.854849 0.490018 -0.852397 0.492422 0.494235 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 4.2878 9.4229 9.3999 9.3991 8.7719 0.4779 0.4556 0.5077 0.5143 0.5077 8.8556 0.4817 8.8816 0.4809 0.4787 0.4790 8.8583 0.5091 8.8548 0.5100 8.8524 0.5076 0.5058 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 0.7122 -0.4229 -0.3999 -0.3991 -0.7719 0.5221 0.5444 0.4923 0.4857 0.4923 -0.8556 0.5183 -0.8816 0.5191 0.5213 0.5210 -0.8583 0.4909 -0.8548 0.4900 -0.8524 0.4924 0.4942 3.6425 0.9850 0.9997 1.0057 1.8765 0.7513 0.7189 0.7429 0.7629 0.7430 1.7545 0.7210 1.7204 0.7529 0.7502 0.7522 1.7293 0.7447 1.7325 0.7494 1.7364 0.7427 0.7376 3.6425 0.9850 0.9997 1.0057 1.8765 0.7513 0.7189 0.7429 0.7629 0.7430 1.7545 0.7210 1.7204 0.7529 0.7502 0.7522 1.7293 0.7447 1.7325 0.7494 1.7364 0.7427 0.7376 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.8166 0.9291 0.9628 0.8577 0.1270 0.2502 0.7275 0.6182 0.4621 0.7434 0.7254 0.7432 0.7189 0.5192 0.5203 0.5170 0.2341 0.2303 0.2341 0.7451 0.7382 0.7430 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007463810 -782.101207532224 -0.87058 0.95558 0.08500 0.33464 -1.69509 -1.36045 6.85902 -4.63267 2.22635 2.61049 6.63535 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:.2335,-.1965,-.7514;-1.0718,-.3721,-1.2999;.4512,1.1575,-.5033;.2965,-.9163,.4415;1.2315,-.632,-1.7275;-2.4346,.2441,-.4793;2.5808,-.4891,-1.4109;4.1312,-1.9359,1.3241;-1.0374,2.715,.3103;-3.6007,-1.4052,1.9894;3.6135,-.4032,-1.1538;3.8792,.5232,-1.2569;-3.1222,.7586,.0028;-2.6652,1.6525,.2773;3.7079,-.6542,-.1505;-3.3914,.2322,.8603;-1.945,2.8958,.5875;-1.8956,2.9827,1.5475;3.7625,-1.0459,1.2684;2.8474,-1.1405,1.5619;-3.7844,-.4626,2.0877;-4.744,-.4061,2.1734;1.0875,-1.5317,-2.0466; 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 653.4233315159 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 2.000e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.034 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;13;11;19;17;21/E:(2,3,4);;;;;/CRV:1.4;2*1.3;;;/rA:23nB4FFFOHHHHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2335,-.1965,-.7514;-1.0718,-.3721,-1.2999;.4512,1.1575,-.5033;.2965,-.9163,.4415;1.2315,-.632,-1.7275;-2.4346,.2441,-.4793;2.5808,-.4891,-1.4109;4.1312,-1.9359,1.3241;-1.0374,2.715,.3103;-3.6007,-1.4052,1.9894;3.6135,-.4032,-1.1538;3.8792,.5232,-1.2569;-3.1222,.7586,.0028;-2.6652,1.6525,.2773;3.7079,-.6542,-.1505;-3.3914,.2322,.8603;-1.945,2.8958,.5875;-1.8956,2.9827,1.5475;3.7625,-1.0459,1.2684;2.8474,-1.1405,1.5619;-3.7844,-.4626,2.0877;-4.744,-.4061,2.1734;1.0875,-1.5317,-2.0466; 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 1057.3243 GEPOL Surface-area 801.1477 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -782.16327283 653.42333152 -1435.58660435 -2372.63907787 937.05247352 -0.14689369 -1559.38888543 777.22561259 2.00635293 46.000025677310 46.000025677310 92.000051354621 -49.261334908896 -4.186807906337 -53.448142815234 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9695 -681.6863 -681.5596 -532.1137 -532.0058 -531.2260 -531.2229 -531.2013 -530.6578 -192.1828 -35.7244 -34.5038 -34.3161 -32.4929 -32.4395 -31.1918 -31.1072 -30.9816 -30.3771 -17.9675 -17.6816 -17.6496 -17.5266 -17.3258 -16.7179 -16.7114 -16.6853 -16.1173 -15.3227 -15.1936 -13.9711 -13.7625 -13.1940 -13.1337 -12.9769 -12.8071 -12.6828 -12.5771 -12.2059 -12.0965 -11.6238 -11.4377 -11.1434 -11.0398 -10.9145 -10.5068 3.0047 3.2567 3.8520 4.2542 4.7143 5.4919 5.6916 5.8640 5.9997 7.5279 7.8980 8.0639 8.4438 9.3226 9.6453 9.8692 10.2847 12.5959 12.8314 13.0390 14.8308 20.5331 21.6317 21.6707 22.0887 23.0942 23.2531 23.3993 23.9460 24.1704 24.5056 25.4806 25.9516 26.0386 26.0675 26.5022 26.7220 27.5616 28.0054 28.0548 28.7330 29.5301 29.9458 30.4880 31.0945 31.1408 31.4707 31.6465 31.7260 31.9069 32.0302 32.3535 32.6115 32.9538 33.4220 33.8197 34.0401 35.0525 35.3267 35.5668 35.7637 36.2191 36.8834 37.5922 38.1489 39.5638 39.8465 41.1434 42.5876 44.7781 45.9071 46.0150 46.2577 46.3562 46.5473 46.7765 47.2271 47.3786 47.4329 47.6214 47.6271 47.6769 48.0418 48.1915 48.5880 48.7587 48.8627 49.0214 49.1726 49.6755 49.9945 50.3558 51.2104 51.7390 51.9859 52.7498 53.4009 56.2438 62.1528 64.6217 64.7180 65.0445 65.8316 65.9154 67.5198 68.2806 70.1285 71.6159 71.9038 72.1373 72.3874 73.1469 76.3385 77.1645 78.5762 79.9139 82.7229 87.0589 88.8238 88.9884 270.4190 687.6202 687.9486 691.3821 693.9519 697.1244 697.4085 890.0768 890.4349 898.4666 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 0.712117 -0.422889 -0.399857 -0.399027 -0.771839 0.522036 0.544447 0.492264 0.485664 0.492349 -0.855704 0.518375 -0.881445 0.519046 0.521361 0.520945 -0.858241 0.490924 -0.854723 0.489977 -0.852441 0.492436 0.494225 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 4.2879 9.4229 9.3999 9.3990 8.7718 0.4780 0.4556 0.5077 0.5143 0.5077 8.8557 0.4816 8.8814 0.4810 0.4786 0.4791 8.8582 0.5091 8.8547 0.5100 8.8524 0.5076 0.5058 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 0.7121 -0.4229 -0.3999 -0.3990 -0.7718 0.5220 0.5444 0.4923 0.4857 0.4923 -0.8557 0.5184 -0.8814 0.5190 0.5214 0.5209 -0.8582 0.4909 -0.8547 0.4900 -0.8524 0.4924 0.4942 3.6427 0.9851 0.9998 1.0057 1.8765 0.7514 0.7189 0.7430 0.7629 0.7430 1.7543 0.7209 1.7206 0.7529 0.7502 0.7522 1.7293 0.7447 1.7327 0.7494 1.7363 0.7427 0.7376 3.6427 0.9851 0.9998 1.0057 1.8765 0.7514 0.7189 0.7430 0.7629 0.7430 1.7543 0.7209 1.7206 0.7529 0.7502 0.7522 1.7293 0.7447 1.7327 0.7494 1.7363 0.7427 0.7376 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8167 0.9291 0.9628 0.8577 0.1270 0.2502 0.7275 0.6183 0.4620 0.7434 0.7255 0.7432 0.7188 0.5191 0.5203 0.5171 0.2341 0.2304 0.2341 0.7451 0.7382 0.7430 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007463810 -782.101158744721 -0.87058 0.95537 0.08478 0.33464 -1.69490 -1.36026 6.85902 -4.63268 2.22634 2.61038 6.63506