Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.5266,-1.9492,1.0572;.8569,-2.3934,.4795;2.0389,-2.6534,1.4669;1.7093,1.091,.2242;-.8786,-2.2237,-.7562;-2.6109,-1.5512,2.0958;-1.8501,-.6628,-.8864;-2.647,-.7955,-1.41;.9804,1.6549,.6621;.6191,1.059,1.4216;-2.1525,-.6477,.0461;.2042,1.7717,-.0503;-.3454,-3.0131,-.5369;.0853,-3.2557,-1.3621;2.7112,.0517,-.3473;3.5725,.2362,.0436;-2.4363,-.6533,1.7983;-3.1797,-.1345,2.1212;.1987,.023,2.446;-.747,-.1657,2.2892;.6677,-.7602,2.0862;.2989,2.4314,-3.3798;-.2879,3.0519,-3.8244;1.0775,2.9562,-3.1658;-.8486,1.8945,-.985;-.4491,2.0766,-1.8682;-1.2376,.9945,-1.0421;2.389,-.7559,.1153; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 606.4462288251 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 2.331e-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 0.036 sec Total time needed 0.054 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.5266,-1.9492,1.0572;.8569,-2.3934,.4795;2.0389,-2.6534,1.4669;1.7093,1.091,.2242;-.8786,-2.2237,-.7562;-2.6109,-1.5512,2.0958;-1.8501,-.6628,-.8864;-2.647,-.7955,-1.41;.9804,1.6549,.6621;.6191,1.059,1.4216;-2.1525,-.6477,.0461;.2042,1.7717,-.0503;-.3454,-3.0131,-.5369;.0853,-3.2557,-1.3621;2.7112,.0517,-.3473;3.5725,.2362,.0436;-2.4363,-.6533,1.7983;-3.1797,-.1345,2.1212;.1987,.023,2.446;-.747,-.1657,2.2892;.6677,-.7602,2.0862;.2989,2.4314,-3.3798;-.2879,3.0519,-3.8244;1.0775,2.9562,-3.1658;-.8486,1.8945,-.985;-.4491,2.0766,-1.8682;-1.2376,.9945,-1.0421;2.389,-.7559,.1153; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2025 GEPOL Volume 1053.5705 GEPOL Surface-area 856.1159 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.5s -687.04280845 606.44622883 -1293.48903727 -2141.95190703 848.46286975 -0.14109735 -1369.68102454 682.63821609 2.00645231 45.000113121049 45.000113121049 90.000226242098 -45.137084740374 -4.026435793715 -49.163520534089 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.2772 -530.9931 -530.6264 -530.6229 -530.5106 -530.4659 -530.3423 -530.3063 -530.3041 -31.7860 -31.0034 -30.7185 -30.6384 -30.5272 -30.3595 -30.1267 -30.0765 -29.8514 -17.0499 -16.8377 -16.5949 -16.4616 -16.3979 -16.2456 -16.2026 -16.1561 -16.0954 -15.9517 -13.6441 -13.4925 -13.1048 -12.9913 -12.6590 -12.3650 -12.2758 -12.0602 -11.7406 -10.7226 -10.5098 -10.4631 -10.3925 -10.3458 -10.2907 -10.2125 -10.1699 2.7196 3.7100 3.7901 4.3454 4.7313 5.1967 5.7467 6.0914 6.1988 6.6850 7.6109 7.8490 8.2427 8.6743 9.1290 9.4744 9.5951 9.8601 10.5503 20.5250 21.3552 21.8175 22.6348 23.0366 23.1214 23.5430 23.8690 24.1788 24.3841 24.7835 25.0245 25.4902 25.8394 26.1132 26.2489 26.7829 26.9637 27.1877 27.3151 27.4401 27.9464 28.4218 28.8794 29.5864 29.8584 30.1361 30.4471 30.9976 31.3938 31.4739 31.7543 32.1590 32.2025 32.4699 32.6854 32.9158 33.3124 33.9816 34.4335 34.6832 36.6774 37.3498 37.7617 38.4850 39.6568 46.1981 46.7108 46.9302 47.4682 47.6303 47.8018 47.8927 47.9395 47.9582 48.0161 48.1438 48.2041 48.2322 48.2863 48.3160 48.3728 48.3994 48.5215 48.5415 48.5835 48.7414 48.8728 48.9926 49.6346 49.7065 50.8171 51.0656 51.4038 52.4743 53.0292 53.4727 53.5825 53.8583 54.8250 55.0793 64.9329 64.9747 67.7155 68.3337 69.1119 69.4771 69.9625 71.2904 72.1873 72.4734 72.8088 73.2469 73.7465 74.0169 74.6596 75.3866 75.5081 77.9817 79.5498 686.7394 687.5436 688.7250 692.1912 693.2114 694.5846 695.2225 696.5298 698.5226 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.896728 0.475715 0.473403 0.495440 0.464632 0.485752 -0.885335 0.475028 -0.911581 0.496749 0.480665 0.506142 -0.903554 0.465570 -0.900620 0.472257 -0.846295 0.487364 -0.931422 0.469331 0.467212 -0.866098 0.474351 0.474035 -0.940856 0.472463 0.472188 0.474192 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8967 0.5243 0.5266 0.5046 0.5354 0.5142 8.8853 0.5250 8.9116 0.5033 0.5193 0.4939 8.9036 0.5344 8.9006 0.5277 8.8463 0.5126 8.9314 0.5307 0.5328 8.8661 0.5256 0.5260 8.9409 0.5275 0.5278 0.5258 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8967 0.4757 0.4734 0.4954 0.4646 0.4858 -0.8853 0.4750 -0.9116 0.4967 0.4807 0.5061 -0.9036 0.4656 -0.9006 0.4723 -0.8463 0.4874 -0.9314 0.4693 0.4672 -0.8661 0.4744 0.4740 -0.9409 0.4725 0.4722 0.4742 1.6976 0.7984 0.7611 0.7837 0.8041 0.7481 1.7130 0.7594 1.6666 0.7816 0.7851 0.7662 1.6456 0.7679 1.6663 0.7620 1.7601 0.7472 1.6367 0.7999 0.8037 1.6907 0.7592 0.7595 1.6254 0.8031 0.8000 0.7977 1.6976 0.7984 0.7611 0.7837 0.8041 0.7481 1.7130 0.7594 1.6666 0.7816 0.7851 0.7662 1.6456 0.7679 1.6663 0.7620 1.7601 0.7472 1.6367 0.7999 0.8037 1.6907 0.7592 0.7595 1.6254 0.8031 0.8000 0.7977 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6253 0.7592 0.1319 0.1424 0.1710 0.5627 0.2203 0.1255 0.6788 0.7473 0.7587 0.6538 0.1402 0.5437 0.4950 0.2382 0.1279 0.2717 0.7690 0.7625 0.6526 0.7465 0.1176 0.6812 0.6701 0.7606 0.7609 0.1571 0.6450 0.6578 0 1 0 2 0 20 0 27 1 12 3 8 3 14 4 6 4 12 5 16 6 7 6 10 6 26 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010145281 -686.975833506880 -1.21312 -0.08022 -1.29334 -1.34791 0.43115 -0.91676 -0.60145 0.10910 -0.49235 1.65999 4.21937 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.5263,-1.9496,1.0551;.8562,-2.3927,.4768;2.0381,-2.6547,1.464;1.7056,1.0899,.2199;-.8816,-2.2214,-.7498;-2.6154,-1.5507,2.0992;-1.8482,-.6663,-.8834;-2.6446,-.7986,-1.4087;.9805,1.6553,.6627;.6217,1.0582,1.4231;-2.1538,-.6485,.0482;.1998,1.7742,-.0451;-.3453,-3.0107,-.5394;.0876,-3.2418,-1.3673;2.7127,.0521,-.3456;3.5731,.2367,.0468;-2.434,-.6542,1.7963;-3.1742,-.1269,2.1164;.1978,.0222,2.4455;-.7476,-.1666,2.2883;.6671,-.7611,2.0863;.2982,2.4292,-3.3806;-.2877,3.0517,-3.8239;1.0774,2.9526,-3.1655;-.8494,1.8912,-.986;-.4481,2.0729,-1.8686;-1.2365,.9901,-1.0421;2.3897,-.7554,.1163; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 606.6287054679 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 2.340e-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 0.038 sec Total time needed 0.045 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.5263,-1.9496,1.0551;.8562,-2.3927,.4768;2.0381,-2.6547,1.464;1.7056,1.0899,.2199;-.8816,-2.2214,-.7498;-2.6154,-1.5507,2.0992;-1.8482,-.6663,-.8834;-2.6446,-.7986,-1.4087;.9805,1.6553,.6627;.6217,1.0582,1.4231;-2.1538,-.6485,.0482;.1998,1.7742,-.0451;-.3453,-3.0107,-.5394;.0876,-3.2418,-1.3673;2.7127,.0521,-.3456;3.5731,.2367,.0468;-2.434,-.6542,1.7963;-3.1742,-.1269,2.1164;.1978,.0222,2.4455;-.7476,-.1666,2.2883;.6671,-.7611,2.0863;.2982,2.4292,-3.3806;-.2877,3.0517,-3.8239;1.0774,2.9526,-3.1655;-.8494,1.8912,-.986;-.4481,2.0729,-1.8686;-1.2365,.9901,-1.0421;2.3897,-.7554,.1163; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2026 GEPOL Volume 1053.1014 GEPOL Surface-area 855.6318 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -687.04293807 606.62870547 -1293.67164354 -2142.31173791 848.64009437 -0.14115101 -1369.67323598 682.63029791 2.00646417 45.000109821729 45.000109821729 90.000219643457 -45.136190120528 -4.026488798267 -49.162678918795 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2783 -531.0003 -530.6262 -530.6233 -530.5100 -530.4624 -530.3409 -530.3031 -530.3015 -31.7813 -30.9933 -30.7170 -30.6371 -30.5263 -30.3596 -30.1229 -30.0727 -29.8486 -17.0435 -16.8334 -16.5812 -16.4598 -16.3970 -16.2456 -16.2007 -16.1552 -16.0960 -15.9530 -13.6460 -13.4930 -13.1078 -12.9905 -12.6613 -12.3643 -12.2730 -12.0606 -11.7388 -10.7205 -10.5095 -10.4623 -10.3911 -10.3430 -10.2875 -10.2113 -10.1672 2.7190 3.7076 3.7890 4.3456 4.7324 5.1970 5.7450 6.0743 6.1984 6.6825 7.6193 7.8595 8.2533 8.6923 9.1373 9.4815 9.6023 9.8607 10.5356 20.5278 21.3568 21.8144 22.6242 23.0282 23.1223 23.5365 23.8735 24.1805 24.3828 24.7742 25.0127 25.4888 25.8322 26.1104 26.2429 26.7740 26.9518 27.1840 27.3134 27.4504 27.9420 28.4275 28.8808 29.5860 29.8742 30.1585 30.4438 31.0084 31.3973 31.4728 31.7558 32.1591 32.1941 32.4672 32.7098 32.9117 33.3192 33.9959 34.4384 34.6874 36.6766 37.3622 37.7687 38.4805 39.6497 46.2105 46.7114 46.9319 47.4725 47.6288 47.8022 47.8954 47.9427 47.9613 48.0191 48.1452 48.2085 48.2338 48.2870 48.3142 48.3734 48.4012 48.5175 48.5309 48.5841 48.7414 48.8728 48.9895 49.6216 49.6940 50.8145 51.0764 51.4143 52.4668 53.0286 53.4721 53.5753 53.8613 54.8236 55.0738 64.8903 64.9718 67.7493 68.3485 69.1318 69.4800 69.9686 71.2848 72.1321 72.4734 72.8347 73.2998 73.7776 74.0329 74.6642 75.3878 75.5312 77.9844 79.5131 686.7423 687.5502 688.7302 692.2156 693.2441 694.5985 695.2557 696.5310 698.5103 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.896848 0.475647 0.473333 0.495415 0.464800 0.486050 -0.885448 0.475078 -0.911563 0.496725 0.480958 0.506134 -0.904014 0.465528 -0.900748 0.472256 -0.846032 0.487481 -0.931506 0.469414 0.467184 -0.866068 0.474353 0.474019 -0.940993 0.472406 0.472217 0.474223 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8968 0.5244 0.5267 0.5046 0.5352 0.5139 8.8854 0.5249 8.9116 0.5033 0.5190 0.4939 8.9040 0.5345 8.9007 0.5277 8.8460 0.5125 8.9315 0.5306 0.5328 8.8661 0.5256 0.5260 8.9410 0.5276 0.5278 0.5258 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8968 0.4756 0.4733 0.4954 0.4648 0.4861 -0.8854 0.4751 -0.9116 0.4967 0.4810 0.5061 -0.9040 0.4655 -0.9007 0.4723 -0.8460 0.4875 -0.9315 0.4694 0.4672 -0.8661 0.4744 0.4740 -0.9410 0.4724 0.4722 0.4742 1.6973 0.7985 0.7612 0.7837 0.8041 0.7479 1.7133 0.7594 1.6670 0.7816 0.7848 0.7663 1.6452 0.7680 1.6660 0.7620 1.7608 0.7471 1.6366 0.7999 0.8037 1.6907 0.7592 0.7595 1.6252 0.8031 0.7999 0.7977 1.6973 0.7985 0.7612 0.7837 0.8041 0.7479 1.7133 0.7594 1.6670 0.7816 0.7848 0.7663 1.6452 0.7680 1.6660 0.7620 1.7608 0.7471 1.6366 0.7999 0.8037 1.6907 0.7592 0.7595 1.6252 0.8031 0.7999 0.7977 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6249 0.7593 0.1318 0.1425 0.1714 0.5628 0.2201 0.1265 0.6778 0.7470 0.7586 0.6528 0.1403 0.5436 0.4952 0.2383 0.1286 0.2714 0.7690 0.7625 0.6525 0.7463 0.1180 0.6808 0.6702 0.7606 0.7609 0.1571 0.6450 0.6576 0 1 0 2 0 20 0 27 1 12 3 8 3 14 4 6 4 12 5 16 6 7 6 10 6 26 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010153114 -686.975869063831 -1.22172 -0.08485 -1.30657 -1.32765 0.43310 -0.89455 -0.59196 0.11188 -0.48008 1.65463 4.20575 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.5266,-1.9499,1.0502;.8549,-2.39,.4706;2.0369,-2.6575,1.4568;1.7123,1.0938,.2329;-.8829,-2.2088,-.7449;-2.6229,-1.547,2.1035;-1.8455,-.6719,-.8769;-2.641,-.8067,-1.404;.9781,1.6557,.6655;.6153,1.0557,1.4227;-2.1546,-.6538,.0541;.2038,1.7625,-.0521;-.3459,-2.9998,-.5448;.0901,-3.2178,-1.3754;2.7132,.0554,-.3419;3.5751,.2362,.0483;-2.4298,-.6532,1.7927;-3.1648,-.1122,2.1074;.1958,.0206,2.4452;-.7494,-.1703,2.2886;.6664,-.762,2.0865;.2964,2.4228,-3.3801;-.2868,3.0478,-3.8237;1.0769,2.944,-3.1645;-.8518,1.8849,-.9852;-.4534,2.0692,-1.8687;-1.2376,.9828,-1.041;2.39,-.7534,.1171; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 607.1997380391 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 2.334e-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 0.022 sec Total time needed 0.058 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.5266,-1.9499,1.0502;.8549,-2.39,.4706;2.0369,-2.6575,1.4568;1.7123,1.0938,.2329;-.8829,-2.2088,-.7449;-2.6229,-1.547,2.1035;-1.8455,-.6719,-.8769;-2.641,-.8067,-1.404;.9781,1.6557,.6655;.6153,1.0557,1.4227;-2.1546,-.6538,.0541;.2038,1.7625,-.0521;-.3459,-2.9998,-.5448;.0901,-3.2178,-1.3754;2.7132,.0554,-.3419;3.5751,.2362,.0483;-2.4298,-.6532,1.7927;-3.1648,-.1122,2.1074;.1958,.0206,2.4452;-.7494,-.1703,2.2886;.6664,-.762,2.0865;.2964,2.4228,-3.3801;-.2868,3.0478,-3.8237;1.0769,2.944,-3.1645;-.8518,1.8849,-.9852;-.4534,2.0692,-1.8687;-1.2376,.9828,-1.041;2.39,-.7534,.1171; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2026 GEPOL Volume 1052.2086 GEPOL Surface-area 854.7157 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04317229 607.19973804 -1294.24291033 -2143.45358320 849.21067287 -0.14142855 -1369.67182666 682.62865437 2.00646694 45.000105178007 45.000105178007 90.000210356014 -45.135753267548 -4.026781491560 -49.162534759108 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.2789 -531.0340 -530.6326 -530.6242 -530.5057 -530.4557 -530.3428 -530.3035 -530.2892 -31.7765 -30.9963 -30.7163 -30.6353 -30.5275 -30.3584 -30.1156 -30.0691 -29.8421 -17.0316 -16.8221 -16.5758 -16.4636 -16.3961 -16.2477 -16.1971 -16.1527 -16.0976 -15.9532 -13.6471 -13.4995 -13.1116 -12.9980 -12.6642 -12.3624 -12.2701 -12.0595 -11.7341 -10.7280 -10.5083 -10.4610 -10.3906 -10.3392 -10.2886 -10.2128 -10.1578 2.7195 3.7036 3.7875 4.3475 4.7370 5.1991 5.7484 6.0437 6.1975 6.6810 7.6388 7.8807 8.2758 8.7322 9.1484 9.4987 9.6232 9.8671 10.5319 20.5181 21.3513 21.8161 22.6123 23.0314 23.1160 23.5274 23.8592 24.1832 24.3896 24.7597 25.0194 25.4839 25.8042 26.1074 26.2229 26.7839 26.9398 27.1809 27.3146 27.4677 27.9342 28.4441 28.8951 29.5881 29.8969 30.2116 30.4361 31.0265 31.3925 31.4694 31.7603 32.1593 32.1854 32.4662 32.7892 32.9162 33.3296 33.9914 34.4288 34.6863 36.6778 37.3693 37.7852 38.4817 39.6900 46.2363 46.7304 46.9378 47.4652 47.6282 47.7970 47.8936 47.9384 47.9542 48.0181 48.1431 48.2088 48.2342 48.2857 48.3179 48.3767 48.4037 48.5314 48.5532 48.5962 48.7624 48.8746 48.9977 49.6387 49.6921 50.8016 51.0558 51.4033 52.4525 53.0166 53.4512 53.5656 53.8468 54.8106 55.0525 64.8238 64.9722 67.8393 68.4154 69.1921 69.4941 69.9981 71.3050 72.0466 72.4661 72.8195 73.3972 73.8614 74.0946 74.6869 75.4058 75.5996 77.9593 79.4631 686.7504 687.5651 688.7548 692.2800 693.3067 694.6307 695.3324 696.5465 698.5422 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.897369 0.475627 0.473109 0.495283 0.465659 0.486807 -0.885836 0.475272 -0.911671 0.496577 0.481888 0.505709 -0.905277 0.465121 -0.900831 0.472196 -0.846086 0.488102 -0.931482 0.469890 0.467025 -0.866062 0.474326 0.473976 -0.941043 0.472415 0.472517 0.474159 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8974 0.5244 0.5269 0.5047 0.5343 0.5132 8.8858 0.5247 8.9117 0.5034 0.5181 0.4943 8.9053 0.5349 8.9008 0.5278 8.8461 0.5119 8.9315 0.5301 0.5330 8.8661 0.5257 0.5260 8.9410 0.5276 0.5275 0.5258 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8974 0.4756 0.4731 0.4953 0.4657 0.4868 -0.8858 0.4753 -0.9117 0.4966 0.4819 0.5057 -0.9053 0.4651 -0.9008 0.4722 -0.8461 0.4881 -0.9315 0.4699 0.4670 -0.8661 0.4743 0.4740 -0.9410 0.4724 0.4725 0.4742 1.6965 0.7985 0.7614 0.7838 0.8038 0.7472 1.7140 0.7592 1.6666 0.7815 0.7838 0.7664 1.6440 0.7684 1.6660 0.7621 1.7618 0.7465 1.6368 0.7995 0.8038 1.6908 0.7592 0.7595 1.6253 0.8032 0.7995 0.7979 1.6965 0.7985 0.7614 0.7838 0.8038 0.7472 1.7140 0.7592 1.6666 0.7815 0.7838 0.7664 1.6440 0.7684 1.6660 0.7621 1.7618 0.7465 1.6368 0.7995 0.8038 1.6908 0.7592 0.7595 1.6253 0.8032 0.7995 0.7979 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6238 0.7594 0.1314 0.1429 0.1726 0.5630 0.2203 0.1293 0.6746 0.7462 0.7584 0.6503 0.1404 0.5431 0.4950 0.2388 0.1301 0.2719 0.7694 0.7625 0.6522 0.7456 0.1187 0.6797 0.6707 0.7607 0.7609 0.1570 0.6451 0.6572 0 1 0 2 0 20 0 27 1 12 3 8 3 14 4 6 4 12 5 16 6 7 6 10 6 26 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010173403 -686.975892716961 -1.21766 -0.09887 -1.31653 -1.31578 0.43645 -0.87933 -0.59165 0.11736 -0.47429 1.65270 4.20084 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.5273,-1.9504,1.0478;.8545,-2.388,.4672;2.0367,-2.6597,1.4525;1.71,1.0936,.2319;-.8839,-2.2017,-.7451;-2.628,-1.5423,2.1058;-1.8451,-.6749,-.8732;-2.6401,-.8118,-1.4002;.9773,1.6556,.6668;.6153,1.0546,1.4241;-2.1543,-.6564,.0584;.2012,1.7634,-.0487;-.3442,-2.9929,-.5495;.0921,-3.2046,-1.3814;2.7145,.0568,-.3395;3.5759,.2376,.0521;-2.4292,-.6513,1.7919;-3.1607,-.1047,2.1039;.1951,.0192,2.4445;-.7501,-.1718,2.2867;.666,-.7632,2.086;.2957,2.4187,-3.3804;-.2867,3.0451,-3.8229;1.077,2.9387,-3.1643;-.8519,1.8803,-.9855;-.4524,2.0626,-1.8688;-1.2373,.9778,-1.0393;2.3909,-.7528,.1181; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 607.4971334267 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 2.336e-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 0.046 sec Total time needed 0.053 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.5273,-1.9504,1.0478;.8545,-2.388,.4672;2.0367,-2.6597,1.4525;1.71,1.0936,.2319;-.8839,-2.2017,-.7451;-2.628,-1.5423,2.1058;-1.8451,-.6749,-.8732;-2.6401,-.8118,-1.4002;.9773,1.6556,.6668;.6153,1.0546,1.4241;-2.1543,-.6564,.0584;.2012,1.7634,-.0487;-.3442,-2.9929,-.5495;.0921,-3.2046,-1.3814;2.7145,.0568,-.3395;3.5759,.2376,.0521;-2.4292,-.6513,1.7919;-3.1607,-.1047,2.1039;.1951,.0192,2.4445;-.7501,-.1718,2.2867;.666,-.7632,2.086;.2957,2.4187,-3.3804;-.2867,3.0451,-3.8229;1.077,2.9387,-3.1643;-.8519,1.8803,-.9855;-.4524,2.0626,-1.8688;-1.2373,.9778,-1.0393;2.3909,-.7528,.1181; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2028 GEPOL Volume 1051.6073 GEPOL Surface-area 854.0371 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.6s) Overall time for CPCM initialization 0.6s -687.04324371 607.49713343 -1294.54037714 -2144.03572155 849.49534441 -0.14143581 -1369.67198160 682.62873789 2.00646692 45.000100936261 45.000100936261 90.000201872521 -45.136041077221 -4.026973387150 -49.163014464371 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.2669 -531.0385 -530.6383 -530.6233 -530.5050 -530.4457 -530.3369 -530.3072 -530.2759 -31.7718 -31.0089 -30.7158 -30.6335 -30.5287 -30.3566 -30.1116 -30.0647 -29.8363 -17.0277 -16.8186 -16.5840 -16.4712 -16.3954 -16.2477 -16.1957 -16.1502 -16.0981 -15.9497 -13.6495 -13.5068 -13.1151 -12.9977 -12.6651 -12.3601 -12.2697 -12.0580 -11.7295 -10.7331 -10.5075 -10.4596 -10.3902 -10.3354 -10.2849 -10.2115 -10.1504 2.7235 3.7047 3.7893 4.3521 4.7419 5.2033 5.7507 6.0456 6.1974 6.6830 7.6492 7.8919 8.2892 8.7504 9.1543 9.5102 9.6369 9.8747 10.5341 20.5152 21.3509 21.8139 22.6084 23.0223 23.1169 23.5237 23.8616 24.1859 24.3882 24.7544 25.0078 25.4846 25.8011 26.1055 26.2208 26.7800 26.9364 27.1822 27.3178 27.4729 27.9360 28.4487 28.8983 29.5920 29.9099 30.2369 30.4371 31.0412 31.3981 31.4700 31.7645 32.1594 32.1880 32.4770 32.8311 32.9176 33.3364 34.0005 34.4317 34.6936 36.6787 37.3768 37.7963 38.4834 39.6857 46.2496 46.7332 46.9409 47.4667 47.6301 47.7938 47.8897 47.9320 47.9560 48.0216 48.1428 48.2131 48.2346 48.2868 48.3152 48.3785 48.4076 48.5296 48.5482 48.6026 48.7628 48.8759 48.9954 49.6353 49.6879 50.8017 51.0613 51.4108 52.4434 53.0128 53.4403 53.5621 53.8477 54.8102 55.0522 64.8388 64.9703 67.8831 68.4400 69.2274 69.5025 70.0133 71.3252 72.0654 72.4674 72.8428 73.4356 73.9092 74.1204 74.6909 75.4200 75.6418 77.9807 79.4769 686.7593 687.5830 688.7640 692.3080 693.3457 694.6457 695.3759 696.5602 698.5478 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.897475 0.475558 0.473033 0.495208 0.465749 0.486936 -0.885799 0.475360 -0.911646 0.496541 0.482187 0.505627 -0.905639 0.464999 -0.900927 0.472197 -0.845764 0.488125 -0.931503 0.470030 0.467024 -0.866042 0.474328 0.473960 -0.941159 0.472388 0.472559 0.474144 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8975 0.5244 0.5270 0.5048 0.5343 0.5131 8.8858 0.5246 8.9116 0.5035 0.5178 0.4944 8.9056 0.5350 8.9009 0.5278 8.8458 0.5119 8.9315 0.5300 0.5330 8.8660 0.5257 0.5260 8.9412 0.5276 0.5274 0.5259 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8975 0.4756 0.4730 0.4952 0.4657 0.4869 -0.8858 0.4754 -0.9116 0.4965 0.4822 0.5056 -0.9056 0.4650 -0.9009 0.4722 -0.8458 0.4881 -0.9315 0.4700 0.4670 -0.8660 0.4743 0.4740 -0.9412 0.4724 0.4726 0.4741 1.6963 0.7986 0.7615 0.7839 0.8038 0.7471 1.7146 0.7591 1.6667 0.7815 0.7834 0.7666 1.6437 0.7685 1.6658 0.7621 1.7625 0.7464 1.6369 0.7993 0.8038 1.6908 0.7592 0.7595 1.6251 0.8032 0.7995 0.7979 1.6963 0.7986 0.7615 0.7839 0.8038 0.7471 1.7146 0.7591 1.6667 0.7815 0.7834 0.7666 1.6437 0.7685 1.6658 0.7621 1.7625 0.7464 1.6369 0.7993 0.8038 1.6908 0.7592 0.7595 1.6251 0.8032 0.7995 0.7979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6234 0.7595 0.1313 0.1431 0.1731 0.5630 0.2202 0.1305 0.6734 0.7461 0.7583 0.6494 0.1405 0.5429 0.4952 0.2390 0.1307 0.2718 0.7695 0.7625 0.6520 0.7456 0.1188 0.6794 0.6708 0.7607 0.7609 0.1570 0.6451 0.6570 0 1 0 2 0 20 0 27 1 12 3 8 3 14 4 6 4 12 5 16 6 7 6 10 6 26 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010183981 -686.975865558067 -1.22400 -0.10472 -1.32872 -1.30651 0.43792 -0.86859 -0.58738 0.12047 -0.46691 1.65468 4.20586 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.5278,-1.9503,1.0466;.8565,-2.3871,.4634;2.0369,-2.6601,1.4508;1.7073,1.0925,.229;-.8807,-2.1947,-.7533;-2.6275,-1.5374,2.1048;-1.8475,-.6763,-.8708;-2.6428,-.8127,-1.3968;.9774,1.6549,.6678;.6175,1.0545,1.4266;-2.1546,-.6547,.0617;.1988,1.766,-.0437;-.3419,-2.9869,-.554;.0925,-3.2035,-1.3846;2.7159,.0572,-.3379;3.5772,.2395,.0537;-2.4323,-.6469,1.7937;-3.1643,-.1048,2.1066;.1949,.0179,2.4437;-.7508,-.1716,2.2853;.6648,-.7646,2.0843;.2963,2.4145,-3.3795;-.2868,3.039,-3.8237;1.0769,2.9357,-3.1641;-.8512,1.8762,-.9847;-.452,2.0597,-1.8678;-1.2353,.9734,-1.0392;2.3926,-.7519,.1211; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 607.6544342945 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 2.338e-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 0.013 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.5278,-1.9503,1.0466;.8565,-2.3871,.4634;2.0369,-2.6601,1.4508;1.7073,1.0925,.229;-.8807,-2.1947,-.7533;-2.6275,-1.5374,2.1048;-1.8475,-.6763,-.8708;-2.6428,-.8127,-1.3968;.9774,1.6549,.6678;.6175,1.0545,1.4266;-2.1546,-.6547,.0617;.1988,1.766,-.0437;-.3419,-2.9869,-.554;.0925,-3.2035,-1.3846;2.7159,.0572,-.3379;3.5772,.2395,.0537;-2.4323,-.6469,1.7937;-3.1643,-.1048,2.1066;.1949,.0179,2.4437;-.7508,-.1716,2.2853;.6648,-.7646,2.0843;.2963,2.4145,-3.3795;-.2868,3.039,-3.8237;1.0769,2.9357,-3.1641;-.8512,1.8762,-.9847;-.452,2.0597,-1.8678;-1.2353,.9734,-1.0392;2.3926,-.7519,.1211; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2027 GEPOL Volume 1051.2685 GEPOL Surface-area 853.6005 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04333862 607.65443429 -1294.69777292 -2144.34864824 849.65087532 -0.14130127 -1369.68195523 682.63861661 2.00645249 45.000101064791 45.000101064791 90.000202129583 -45.137320593400 -4.027165453329 -49.164486046729 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.2735 -531.0344 -530.6390 -530.6233 -530.5018 -530.4490 -530.3353 -530.3070 -530.2766 -31.7749 -31.0319 -30.7168 -30.6360 -30.5310 -30.3538 -30.1123 -30.0644 -29.8348 -17.0346 -16.8248 -16.6087 -16.4809 -16.3958 -16.2485 -16.1972 -16.1501 -16.0985 -15.9517 -13.6525 -13.5130 -13.1181 -12.9964 -12.6645 -12.3580 -12.2714 -12.0566 -11.7264 -10.7401 -10.5081 -10.4592 -10.3909 -10.3350 -10.2820 -10.2107 -10.1490 2.7299 3.7084 3.7925 4.3579 4.7454 5.2074 5.7518 6.0655 6.1979 6.6864 7.6565 7.8953 8.2957 8.7562 9.1557 9.5156 9.6440 9.8772 10.5408 20.5141 21.3490 21.8060 22.6113 23.0120 23.1210 23.5213 23.8672 24.1874 24.3823 24.7550 24.9982 25.4862 25.8100 26.1045 26.2274 26.7771 26.9431 27.1842 27.3186 27.4619 27.9440 28.4423 28.8975 29.5967 29.9152 30.2409 30.4398 31.0458 31.4034 31.4704 31.7699 32.1598 32.1994 32.4877 32.8442 32.9218 33.3438 34.0027 34.4261 34.6992 36.6752 37.3780 37.7951 38.4740 39.6503 46.2506 46.7250 46.9374 47.4711 47.6305 47.7890 47.8838 47.9226 47.9586 48.0269 48.1448 48.2157 48.2343 48.2879 48.3115 48.3789 48.4098 48.5224 48.5349 48.6060 48.7549 48.8770 48.9931 49.6322 49.6850 50.8077 51.0705 51.4182 52.4369 53.0100 53.4346 53.5631 53.8522 54.8064 55.0530 64.8969 64.9739 67.9128 68.4613 69.2622 69.5100 70.0244 71.3387 72.1410 72.4692 72.8635 73.4114 73.9407 74.1288 74.6834 75.4333 75.6670 78.0041 79.5183 686.7637 687.5944 688.7614 692.3105 693.3594 694.6497 695.3888 696.5652 698.5322 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.897690 0.475772 0.472980 0.495221 0.466369 0.486941 -0.886002 0.475580 -0.911837 0.496672 0.482622 0.505835 -0.906320 0.464758 -0.901127 0.472130 -0.845905 0.488304 -0.931548 0.470214 0.467063 -0.866064 0.474301 0.473984 -0.941491 0.472346 0.472700 0.474193 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8977 0.5242 0.5270 0.5048 0.5336 0.5131 8.8860 0.5244 8.9118 0.5033 0.5174 0.4942 8.9063 0.5352 8.9011 0.5279 8.8459 0.5117 8.9315 0.5298 0.5329 8.8661 0.5257 0.5260 8.9415 0.5277 0.5273 0.5258 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8977 0.4758 0.4730 0.4952 0.4664 0.4869 -0.8860 0.4756 -0.9118 0.4967 0.4826 0.5058 -0.9063 0.4648 -0.9011 0.4721 -0.8459 0.4883 -0.9315 0.4702 0.4671 -0.8661 0.4743 0.4740 -0.9415 0.4723 0.4727 0.4742 1.6960 0.7984 0.7615 0.7839 0.8032 0.7470 1.7146 0.7589 1.6667 0.7813 0.7830 0.7665 1.6430 0.7686 1.6654 0.7621 1.7624 0.7463 1.6368 0.7991 0.8038 1.6907 0.7592 0.7595 1.6246 0.8032 0.7993 0.7978 1.6960 0.7984 0.7615 0.7839 0.8032 0.7470 1.7146 0.7589 1.6667 0.7813 0.7830 0.7665 1.6430 0.7686 1.6654 0.7621 1.7624 0.7463 1.6368 0.7991 0.8038 1.6907 0.7592 0.7595 1.6246 0.8032 0.7993 0.7978 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6227 0.7595 0.1314 0.1435 0.1735 0.5630 0.2201 0.1313 0.6720 0.7461 0.7580 0.6487 0.1405 0.5426 0.4955 0.2391 0.1309 0.2713 0.7696 0.7626 0.6516 0.7455 0.1186 0.6793 0.6707 0.7607 0.7609 0.1570 0.6452 0.6568 0 1 0 2 0 20 0 27 1 12 3 8 3 14 4 6 4 12 5 16 6 7 6 10 6 26 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010187119 -686.975933750410 -1.22389 -0.11057 -1.33446 -1.30449 0.43885 -0.86564 -0.59224 0.12305 -0.46919 1.65839 4.21530 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.5291,-1.9498,1.0432;.8572,-2.3838,.4578;2.0372,-2.6615,1.4452;1.7084,1.0941,.2331;-.8829,-2.1886,-.7549;-2.6374,-1.53,2.1105;-1.8487,-.6801,-.8654;-2.6432,-.8174,-1.3922;.9758,1.6543,.6702;.6159,1.0528,1.4285;-2.1561,-.6559,.0674;.1988,1.7627,-.0431;-.3356,-2.9789,-.5647;.0989,-3.1834,-1.3986;2.7181,.0602,-.3345;3.5792,.2412,.0583;-2.4346,-.6432,1.7951;-3.1619,-.0931,2.1044;.1943,.0154,2.4432;-.7515,-.174,2.2846;.6646,-.7665,2.083;.2954,2.406,-3.3799;-.2868,3.0319,-3.8232;1.0769,2.9256,-3.1638;-.8512,1.8704,-.984;-.4521,2.0516,-1.8674;-1.2361,.9679,-1.0361;2.3939,-.7503,.1221; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 607.9204693337 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 2.334e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.5291,-1.9498,1.0432;.8572,-2.3838,.4578;2.0372,-2.6615,1.4452;1.7084,1.0941,.2331;-.8829,-2.1886,-.7549;-2.6374,-1.53,2.1105;-1.8487,-.6801,-.8654;-2.6432,-.8174,-1.3922;.9758,1.6543,.6702;.6159,1.0528,1.4285;-2.1561,-.6559,.0674;.1988,1.7627,-.0431;-.3356,-2.9789,-.5647;.0989,-3.1834,-1.3986;2.7181,.0602,-.3345;3.5792,.2412,.0583;-2.4346,-.6432,1.7951;-3.1619,-.0931,2.1044;.1943,.0154,2.4432;-.7515,-.174,2.2846;.6646,-.7665,2.083;.2954,2.406,-3.3799;-.2868,3.0319,-3.8232;1.0769,2.9256,-3.1638;-.8512,1.8704,-.984;-.4521,2.0516,-1.8674;-1.2361,.9679,-1.0361;2.3939,-.7503,.1221; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2028 GEPOL Volume 1050.6956 GEPOL Surface-area 852.9695 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04344616 607.92046933 -1294.96391549 -2144.87228579 849.90837030 -0.14134961 -1369.67980995 682.63636379 2.00645597 45.000098566287 45.000098566287 90.000197132575 -45.137301032252 -4.027342918966 -49.164643951218 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.2677 -531.0325 -530.6426 -530.6225 -530.4995 -530.4448 -530.3323 -530.3093 -530.2676 -31.7733 -31.0382 -30.7168 -30.6325 -30.5316 -30.3505 -30.1069 -30.0603 -29.8280 -17.0342 -16.8244 -16.6129 -16.4898 -16.3960 -16.2479 -16.1972 -16.1478 -16.0993 -15.9479 -13.6529 -13.5160 -13.1208 -12.9959 -12.6637 -12.3531 -12.2698 -12.0549 -11.7190 -10.7413 -10.5065 -10.4575 -10.3901 -10.3333 -10.2808 -10.2110 -10.1409 2.7341 3.7097 3.7934 4.3598 4.7512 5.2102 5.7549 6.0687 6.1982 6.6877 7.6623 7.9064 8.3058 8.7720 9.1613 9.5247 9.6560 9.8848 10.5494 20.5094 21.3460 21.8103 22.6118 23.0104 23.1217 23.5202 23.8649 24.1855 24.3825 24.7478 24.9913 25.4885 25.8011 26.0981 26.2175 26.7775 26.9344 27.1817 27.3193 27.4637 27.9430 28.4458 28.8993 29.5988 29.9204 30.2673 30.4421 31.0574 31.4077 31.4689 31.7749 32.1611 32.1948 32.4988 32.8720 32.9275 33.3514 34.0064 34.4326 34.7061 36.6804 37.3814 37.8077 38.4737 39.6609 46.2611 46.7286 46.9392 47.4726 47.6328 47.7906 47.8819 47.9191 47.9630 48.0299 48.1451 48.2180 48.2340 48.2888 48.3085 48.3801 48.4125 48.5220 48.5406 48.6152 48.7604 48.8806 48.9948 49.6395 49.6879 50.8118 51.0689 51.4203 52.4362 53.0061 53.4177 53.5630 53.8473 54.8054 55.0546 64.9107 64.9727 67.9461 68.4840 69.2835 69.5201 70.0343 71.3569 72.1564 72.4720 72.8702 73.4412 73.9837 74.1655 74.6840 75.4416 75.7064 78.0187 79.5421 686.7706 687.6123 688.7704 692.3373 693.3902 694.6617 695.4236 696.5776 698.5416 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.897893 0.475819 0.472914 0.495146 0.466669 0.487119 -0.886150 0.475802 -0.911900 0.496699 0.483075 0.505815 -0.906926 0.464608 -0.901307 0.472078 -0.845721 0.488405 -0.931556 0.470334 0.467112 -0.866074 0.474301 0.473965 -0.941611 0.472311 0.472808 0.474160 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8979 0.5242 0.5271 0.5049 0.5333 0.5129 8.8862 0.5242 8.9119 0.5033 0.5169 0.4942 8.9069 0.5354 8.9013 0.5279 8.8457 0.5116 8.9316 0.5297 0.5329 8.8661 0.5257 0.5260 8.9416 0.5277 0.5272 0.5258 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8979 0.4758 0.4729 0.4951 0.4667 0.4871 -0.8862 0.4758 -0.9119 0.4967 0.4831 0.5058 -0.9069 0.4646 -0.9013 0.4721 -0.8457 0.4884 -0.9316 0.4703 0.4671 -0.8661 0.4743 0.4740 -0.9416 0.4723 0.4728 0.4742 1.6958 0.7984 0.7616 0.7840 0.8029 0.7469 1.7150 0.7587 1.6665 0.7812 0.7826 0.7665 1.6424 0.7688 1.6651 0.7622 1.7630 0.7462 1.6369 0.7990 0.8038 1.6907 0.7592 0.7595 1.6244 0.8033 0.7992 0.7979 1.6958 0.7984 0.7616 0.7840 0.8029 0.7469 1.7150 0.7587 1.6665 0.7812 0.7826 0.7665 1.6424 0.7688 1.6651 0.7622 1.7630 0.7462 1.6369 0.7990 0.8038 1.6907 0.7592 0.7595 1.6244 0.8033 0.7992 0.7979 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6220 0.7596 0.1314 0.1438 0.1742 0.5631 0.2201 0.1328 0.6703 0.7460 0.7577 0.6476 0.1405 0.5422 0.4956 0.2394 0.1315 0.2712 0.7697 0.7626 0.6513 0.7453 0.1187 0.6791 0.6707 0.7607 0.7609 0.1569 0.6453 0.6566 0 1 0 2 0 20 0 27 1 12 3 8 3 14 4 6 4 12 5 16 6 7 6 10 6 26 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010195345 -686.975958657330 -1.23207 -0.11897 -1.35104 -1.28886 0.44009 -0.84877 -0.58827 0.12711 -0.46116 1.66084 4.22152 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.5297,-1.9495,1.0411;.8594,-2.3809,.4516;2.037,-2.6628,1.4412;1.7081,1.094,.2342;-.8784,-2.1812,-.759;-2.6463,-1.5259,2.1162;-1.851,-.6812,-.8625;-2.6453,-.8205,-1.3893;.9751,1.6533,.6717;.6153,1.0507,1.4293;-2.1579,-.6596,.0705;.1983,1.7613,-.042;-.3326,-2.973,-.5718;.1027,-3.1742,-1.4061;2.7199,.0615,-.3326;3.5795,.2443,.0621;-2.4362,-.6412,1.797;-3.1601,-.0834,2.1031;.1944,.0133,2.4436;-.7516,-.1749,2.285;.664,-.7686,2.0824;.2953,2.3996,-3.3801;-.2868,3.026,-3.8228;1.0772,2.9187,-3.1641;-.8518,1.8684,-.9832;-.4517,2.047,-1.8668;-1.2367,.9656,-1.0335;2.3959,-.7492,.1238; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 608.0187638276 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 2.335e-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 0.014 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.5297,-1.9495,1.0411;.8594,-2.3809,.4516;2.037,-2.6628,1.4412;1.7081,1.094,.2342;-.8784,-2.1812,-.759;-2.6463,-1.5259,2.1162;-1.851,-.6812,-.8625;-2.6453,-.8205,-1.3893;.9751,1.6533,.6717;.6153,1.0507,1.4293;-2.1579,-.6596,.0705;.1983,1.7613,-.042;-.3326,-2.973,-.5718;.1027,-3.1742,-1.4061;2.7199,.0615,-.3326;3.5795,.2443,.0621;-2.4362,-.6412,1.797;-3.1601,-.0834,2.1031;.1944,.0133,2.4436;-.7516,-.1749,2.285;.664,-.7686,2.0824;.2953,2.3996,-3.3801;-.2868,3.026,-3.8228;1.0772,2.9187,-3.1641;-.8518,1.8684,-.9832;-.4517,2.047,-1.8668;-1.2367,.9656,-1.0335;2.3959,-.7492,.1238; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2026 GEPOL Volume 1050.5665 GEPOL Surface-area 852.7273 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -687.04341987 608.01876383 -1295.06218370 -2145.06625255 850.00406885 -0.14140777 -1369.67707896 682.63365909 2.00645992 45.000096544560 45.000096544560 90.000193089120 -45.137155739018 -4.027383889905 -49.164539628923 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.2669 -531.0184 -530.6458 -530.6222 -530.4999 -530.4442 -530.3308 -530.3111 -530.2702 -31.7725 -31.0248 -30.7162 -30.6328 -30.5315 -30.3511 -30.1065 -30.0598 -29.8272 -17.0311 -16.8227 -16.6000 -16.4897 -16.3977 -16.2476 -16.1973 -16.1466 -16.1013 -15.9515 -13.6517 -13.5142 -13.1210 -12.9955 -12.6635 -12.3526 -12.2681 -12.0542 -11.7185 -10.7337 -10.5073 -10.4580 -10.3913 -10.3323 -10.2796 -10.2111 -10.1412 2.7348 3.7086 3.7923 4.3584 4.7531 5.2108 5.7549 6.0618 6.1983 6.6872 7.6650 7.9108 8.3119 8.7830 9.1640 9.5289 9.6607 9.8875 10.5467 20.5100 21.3477 21.8141 22.6154 23.0080 23.1223 23.5184 23.8629 24.1823 24.3811 24.7440 24.9907 25.4888 25.7949 26.1005 26.2110 26.7796 26.9327 27.1801 27.3188 27.4662 27.9377 28.4467 28.9027 29.5961 29.9266 30.2824 30.4423 31.0659 31.4111 31.4689 31.7760 32.1611 32.1912 32.5047 32.8834 32.9301 33.3433 34.0046 34.4259 34.7046 36.6759 37.3816 37.8147 38.4811 39.6552 46.2672 46.7296 46.9400 47.4818 47.6330 47.7948 47.8874 47.9241 47.9624 48.0302 48.1451 48.2188 48.2343 48.2890 48.3078 48.3807 48.4128 48.5227 48.5399 48.6157 48.7628 48.8814 48.9945 49.6372 49.6860 50.8104 51.0661 51.4188 52.4383 53.0058 53.4170 53.5636 53.8442 54.8086 55.0556 64.8900 64.9708 67.9621 68.4980 69.3048 69.5226 70.0387 71.3617 72.1258 72.4735 72.8741 73.4524 74.0003 74.1884 74.6824 75.4450 75.7197 78.0221 79.5296 686.7731 687.6221 688.7730 692.3504 693.4062 694.6674 695.4415 696.5855 698.5455 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.897956 0.475832 0.472920 0.495103 0.466756 0.487236 -0.886119 0.475890 -0.911936 0.496690 0.483139 0.505794 -0.907205 0.464612 -0.901368 0.472061 -0.845598 0.488379 -0.931530 0.470316 0.467162 -0.866081 0.474303 0.473956 -0.941633 0.472303 0.472822 0.474153 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8980 0.5242 0.5271 0.5049 0.5332 0.5128 8.8861 0.5241 8.9119 0.5033 0.5169 0.4942 8.9072 0.5354 8.9014 0.5279 8.8456 0.5116 8.9315 0.5297 0.5328 8.8661 0.5257 0.5260 8.9416 0.5277 0.5272 0.5258 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8980 0.4758 0.4729 0.4951 0.4668 0.4872 -0.8861 0.4759 -0.9119 0.4967 0.4831 0.5058 -0.9072 0.4646 -0.9014 0.4721 -0.8456 0.4884 -0.9315 0.4703 0.4672 -0.8661 0.4743 0.4740 -0.9416 0.4723 0.4728 0.4742 1.6958 0.7983 0.7616 0.7840 0.8029 0.7468 1.7153 0.7586 1.6665 0.7812 0.7826 0.7666 1.6422 0.7688 1.6651 0.7622 1.7632 0.7462 1.6369 0.7990 0.8038 1.6907 0.7592 0.7596 1.6244 0.8033 0.7992 0.7979 1.6958 0.7983 0.7616 0.7840 0.8029 0.7468 1.7153 0.7586 1.6665 0.7812 0.7826 0.7666 1.6422 0.7688 1.6651 0.7622 1.7632 0.7462 1.6369 0.7990 0.8038 1.6907 0.7592 0.7596 1.6244 0.8033 0.7992 0.7979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6217 0.7596 0.1314 0.1440 0.1745 0.5631 0.2201 0.1334 0.6697 0.7459 0.7576 0.6472 0.1405 0.5421 0.4957 0.2395 0.1318 0.2712 0.7697 0.7627 0.6512 0.7453 0.1187 0.6791 0.6706 0.7607 0.7609 0.1569 0.6453 0.6566 0 1 0 2 0 20 0 27 1 12 3 8 3 14 4 6 4 12 5 16 6 7 6 10 6 26 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010198377 -686.975894317147 -1.23244 -0.12152 -1.35396 -1.28086 0.44023 -0.84063 -0.58799 0.12887 -0.45912 1.65851 4.21560 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.5314,-1.9481,1.0389;.8593,-2.3787,.4512;2.0382,-2.662,1.4386;1.7086,1.0941,.2356;-.8792,-2.1828,-.7622;-2.6507,-1.5231,2.1193;-1.8538,-.6819,-.8609;-2.6487,-.8206,-1.3872;.975,1.6528,.673;.6155,1.0495,1.4303;-2.1604,-.6571,.0719;.1982,1.7601,-.041;-.3263,-2.9701,-.5791;.1082,-3.166,-1.4154;2.7216,.0635,-.332;3.5802,.2459,.0651;-2.4398,-.6381,1.7998;-3.1633,-.0794,2.106;.1944,.0115,2.4443;-.7515,-.1762,2.2858;.6644,-.77,2.0824;.2962,2.3929,-3.3798;-.2856,3.0193,-3.8231;1.0784,2.9117,-3.1644;-.8524,1.8678,-.9821;-.4522,2.0461,-1.8657;-1.237,.9648,-1.0323;2.3971,-.7483,.1222; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 607.9537290921 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 2.337e-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 0.013 sec Total time needed 0.029 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.5314,-1.9481,1.0389;.8593,-2.3787,.4512;2.0382,-2.662,1.4386;1.7086,1.0941,.2356;-.8792,-2.1828,-.7622;-2.6507,-1.5231,2.1193;-1.8538,-.6819,-.8609;-2.6487,-.8206,-1.3872;.975,1.6528,.673;.6155,1.0495,1.4303;-2.1604,-.6571,.0719;.1982,1.7601,-.041;-.3263,-2.9701,-.5791;.1082,-3.166,-1.4154;2.7216,.0635,-.332;3.5802,.2459,.0651;-2.4398,-.6381,1.7998;-3.1633,-.0794,2.106;.1944,.0115,2.4443;-.7515,-.1762,2.2858;.6644,-.77,2.0824;.2962,2.3929,-3.3798;-.2856,3.0193,-3.8231;1.0784,2.9117,-3.1644;-.8524,1.8678,-.9821;-.4522,2.0461,-1.8657;-1.237,.9648,-1.0323;2.3971,-.7483,.1222; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2024 GEPOL Volume 1050.6354 GEPOL Surface-area 852.8017 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04349797 607.95372909 -1294.99722707 -2144.93957975 849.94235269 -0.14136950 -1369.67626816 682.63277018 2.00646135 45.000097958184 45.000097958184 90.000195916368 -45.136747434787 -4.027321652904 -49.164069087690 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.2704 -531.0385 -530.6407 -530.6218 -530.4981 -530.4464 -530.3341 -530.3117 -530.2718 -31.7729 -31.0244 -30.7161 -30.6336 -30.5309 -30.3515 -30.1074 -30.0608 -29.8284 -17.0299 -16.8229 -16.6000 -16.4878 -16.3988 -16.2454 -16.1976 -16.1481 -16.1030 -15.9561 -13.6508 -13.5131 -13.1230 -12.9956 -12.6643 -12.3518 -12.2693 -12.0554 -11.7165 -10.7381 -10.5059 -10.4578 -10.3901 -10.3348 -10.2815 -10.2122 -10.1407 2.7331 3.7067 3.7913 4.3552 4.7539 5.2094 5.7525 6.0556 6.1982 6.6835 7.6604 7.9138 8.3091 8.7804 9.1615 9.5256 9.6630 9.8864 10.5414 20.5129 21.3479 21.8213 22.6173 23.0076 23.1236 23.5220 23.8638 24.1743 24.3812 24.7446 24.9907 25.4882 25.7932 26.0951 26.2046 26.7807 26.9299 27.1772 27.3165 27.4595 27.9381 28.4441 28.9002 29.5962 29.9170 30.2772 30.4450 31.0544 31.4088 31.4688 31.7754 32.1601 32.1838 32.5018 32.8702 32.9297 33.3452 34.0041 34.4362 34.7040 36.6766 37.3809 37.8142 38.4808 39.6573 46.2632 46.7290 46.9396 47.4814 47.6307 47.7959 47.8895 47.9230 47.9638 48.0292 48.1461 48.2176 48.2321 48.2908 48.3077 48.3788 48.4120 48.5143 48.5429 48.6130 48.7578 48.8834 48.9963 49.6349 49.6845 50.8151 51.0638 51.4173 52.4427 53.0035 53.4269 53.5665 53.8392 54.8098 55.0612 64.8726 64.9715 67.9544 68.4887 69.2829 69.5231 70.0326 71.3496 72.1044 72.4728 72.8771 73.4471 74.0047 74.1980 74.6689 75.4353 75.7401 78.0187 79.5090 686.7673 687.6086 688.7729 692.3453 693.3980 694.6620 695.4310 696.5800 698.5439 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.898030 0.475916 0.472922 0.495089 0.466849 0.487290 -0.886141 0.475910 -0.911931 0.496672 0.483093 0.505800 -0.907223 0.464677 -0.901392 0.472043 -0.845881 0.488451 -0.931434 0.470293 0.467216 -0.866087 0.474297 0.473950 -0.941573 0.472285 0.472805 0.474135 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8980 0.5241 0.5271 0.5049 0.5332 0.5127 8.8861 0.5241 8.9119 0.5033 0.5169 0.4942 8.9072 0.5353 8.9014 0.5280 8.8459 0.5115 8.9314 0.5297 0.5328 8.8661 0.5257 0.5261 8.9416 0.5277 0.5272 0.5259 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8980 0.4759 0.4729 0.4951 0.4668 0.4873 -0.8861 0.4759 -0.9119 0.4967 0.4831 0.5058 -0.9072 0.4647 -0.9014 0.4720 -0.8459 0.4885 -0.9314 0.4703 0.4672 -0.8661 0.4743 0.4739 -0.9416 0.4723 0.4728 0.4741 1.6958 0.7983 0.7616 0.7840 0.8028 0.7468 1.7152 0.7586 1.6665 0.7813 0.7827 0.7665 1.6421 0.7688 1.6650 0.7622 1.7627 0.7461 1.6370 0.7990 0.8037 1.6907 0.7592 0.7596 1.6245 0.8033 0.7992 0.7979 1.6958 0.7983 0.7616 0.7840 0.8028 0.7468 1.7152 0.7586 1.6665 0.7813 0.7827 0.7665 1.6421 0.7688 1.6650 0.7622 1.7627 0.7461 1.6370 0.7990 0.8037 1.6907 0.7592 0.7596 1.6245 0.8033 0.7992 0.7979 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6215 0.7596 0.1314 0.1441 0.1745 0.5631 0.2202 0.1332 0.6697 0.7459 0.7576 0.6474 0.1405 0.5421 0.4957 0.2396 0.1318 0.2712 0.7696 0.7627 0.6511 0.7453 0.1185 0.6793 0.6705 0.7607 0.7609 0.1569 0.6453 0.6567 0 1 0 2 0 20 0 27 1 12 3 8 3 14 4 6 4 12 5 16 6 7 6 10 6 26 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010194836 -686.975999355623 -1.24143 -0.12226 -1.36369 -1.27840 0.43974 -0.83866 -0.58525 0.12971 -0.45553 1.66449 4.23079 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.5329,-1.9469,1.0357;.8648,-2.3752,.4417;2.0394,-2.6622,1.4333;1.7091,1.095,.2389;-.8746,-2.177,-.7688;-2.662,-1.5153,2.1274;-1.8588,-.6821,-.8567;-2.6535,-.822,-1.3831;.9742,1.652,.6761;.6153,1.0478,1.4331;-2.1656,-.6573,.076;.1975,1.7584,-.0382;-.3173,-2.9629,-.5931;.1164,-3.1509,-1.4317;2.7239,.0667,-.3295;3.5826,.2496,.0672;-2.4462,-.6329,1.8047;-3.1664,-.0693,2.1089;.1937,.0079,2.4448;-.7523,-.1793,2.287;.6638,-.7732,2.0819;.2971,2.3795,-3.3804;-.284,3.0072,-3.8228;1.0802,2.8969,-3.1647;-.8526,1.8654,-.9805;-.4515,2.039,-1.8647;-1.2409,.964,-1.0281;2.4003,-.7453,.1247; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 607.9450713812 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 2.339e-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 0.018 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.5329,-1.9469,1.0357;.8648,-2.3752,.4417;2.0394,-2.6622,1.4333;1.7091,1.095,.2389;-.8746,-2.177,-.7688;-2.662,-1.5153,2.1274;-1.8588,-.6821,-.8567;-2.6535,-.822,-1.3831;.9742,1.652,.6761;.6153,1.0478,1.4331;-2.1656,-.6573,.076;.1975,1.7584,-.0382;-.3173,-2.9629,-.5931;.1164,-3.1509,-1.4317;2.7239,.0667,-.3295;3.5826,.2496,.0672;-2.4462,-.6329,1.8047;-3.1664,-.0693,2.1089;.1937,.0079,2.4448;-.7523,-.1793,2.287;.6638,-.7732,2.0819;.2971,2.3795,-3.3804;-.284,3.0072,-3.8228;1.0802,2.8969,-3.1647;-.8526,1.8654,-.9805;-.4515,2.039,-1.8647;-1.2409,.964,-1.0281;2.4003,-.7453,.1247; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2022 GEPOL Volume 1050.6483 GEPOL Surface-area 852.7587 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -687.04349684 607.94507138 -1294.98856822 -2144.92313425 849.93456603 -0.14130912 -1369.67621162 682.63271478 2.00646143 45.000097365013 45.000097365013 90.000194730026 -45.136850248387 -4.027313284857 -49.164163533244 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.2703 -531.0315 -530.6454 -530.6229 -530.4962 -530.4438 -530.3333 -530.3137 -530.2668 -31.7726 -31.0235 -30.7164 -30.6335 -30.5316 -30.3509 -30.1079 -30.0596 -29.8274 -17.0307 -16.8236 -16.5988 -16.4887 -16.3999 -16.2428 -16.1979 -16.1460 -16.1056 -15.9594 -13.6502 -13.5122 -13.1225 -12.9947 -12.6630 -12.3488 -12.2712 -12.0563 -11.7140 -10.7373 -10.5063 -10.4570 -10.3915 -10.3332 -10.2804 -10.2134 -10.1401 2.7351 3.7062 3.7907 4.3525 4.7568 5.2093 5.7513 6.0586 6.1979 6.6814 7.6574 7.9175 8.3083 8.7834 9.1608 9.5272 9.6647 9.8879 10.5391 20.5128 21.3497 21.8301 22.6273 23.0066 23.1255 23.5215 23.8647 24.1684 24.3814 24.7417 24.9899 25.4930 25.7911 26.0950 26.1979 26.7820 26.9296 27.1780 27.3172 27.4575 27.9383 28.4403 28.8999 29.5962 29.9120 30.2833 30.4462 31.0530 31.4127 31.4686 31.7767 32.1585 32.1787 32.5076 32.8598 32.9284 33.3367 34.0026 34.4343 34.7019 36.6746 37.3794 37.8160 38.4788 39.6582 46.2603 46.7280 46.9389 47.4863 47.6277 47.7981 47.8926 47.9222 47.9642 48.0307 48.1473 48.2180 48.2318 48.2914 48.3057 48.3795 48.4128 48.5087 48.5429 48.6144 48.7583 48.8846 48.9965 49.6365 49.6843 50.8201 51.0635 51.4184 52.4476 53.0039 53.4321 53.5680 53.8342 54.8137 55.0643 64.8822 64.9680 67.9598 68.4926 69.2899 69.5244 70.0329 71.3508 72.1137 72.4732 72.8803 73.4299 74.0062 74.2096 74.6534 75.4319 75.7561 78.0197 79.5013 686.7660 687.6118 688.7726 692.3497 693.3933 694.6601 695.4339 696.5774 698.5414 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.898074 0.476090 0.472904 0.495076 0.467069 0.487172 -0.886073 0.475963 -0.911883 0.496685 0.483042 0.505778 -0.907304 0.464627 -0.901487 0.471987 -0.845886 0.488334 -0.931328 0.470207 0.467348 -0.866062 0.474299 0.473952 -0.941535 0.472184 0.472740 0.474173 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8981 0.5239 0.5271 0.5049 0.5329 0.5128 8.8861 0.5240 8.9119 0.5033 0.5170 0.4942 8.9073 0.5354 8.9015 0.5280 8.8459 0.5117 8.9313 0.5298 0.5327 8.8661 0.5257 0.5260 8.9415 0.5278 0.5273 0.5258 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8981 0.4761 0.4729 0.4951 0.4671 0.4872 -0.8861 0.4760 -0.9119 0.4967 0.4830 0.5058 -0.9073 0.4646 -0.9015 0.4720 -0.8459 0.4883 -0.9313 0.4702 0.4673 -0.8661 0.4743 0.4740 -0.9415 0.4722 0.4727 0.4742 1.6958 0.7981 0.7616 0.7840 0.8027 0.7469 1.7153 0.7585 1.6666 0.7812 0.7828 0.7666 1.6421 0.7688 1.6649 0.7623 1.7625 0.7462 1.6371 0.7991 0.8036 1.6907 0.7592 0.7596 1.6245 0.8034 0.7993 0.7979 1.6958 0.7981 0.7616 0.7840 0.8027 0.7469 1.7153 0.7585 1.6666 0.7812 0.7828 0.7666 1.6421 0.7688 1.6649 0.7623 1.7625 0.7462 1.6371 0.7991 0.8036 1.6907 0.7592 0.7596 1.6245 0.8034 0.7993 0.7979 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6212 0.7596 0.1314 0.1444 0.1746 0.5630 0.2203 0.1332 0.6696 0.7460 0.7576 0.6476 0.1405 0.5421 0.4959 0.2396 0.1317 0.2711 0.7697 0.7627 0.6507 0.7454 0.1182 0.6796 0.6704 0.7607 0.7609 0.1569 0.6454 0.6568 0 1 0 2 0 20 0 27 1 12 3 8 3 14 4 6 4 12 5 16 6 7 6 10 6 26 8 9 8 11 9 18 10 16 11 24 12 13 14 15 14 27 16 17 16 19 18 19 18 20 21 22 21 23 21 25 24 25 24 26 -0.010191303 -686.976016872020 -1.24312 -0.12261 -1.36572 -1.26932 0.43926 -0.83006 -0.58259 0.13138 -0.45121 1.66066 4.22107 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.5329,-1.9469,1.0357;.8648,-2.3752,.4417;2.0394,-2.6622,1.4333;1.7091,1.095,.2389;-.8746,-2.177,-.7688;-2.662,-1.5153,2.1274;-1.8588,-.6821,-.8567;-2.6535,-.822,-1.3831;.9742,1.652,.6761;.6153,1.0478,1.4331;-2.1656,-.6573,.076;.1975,1.7584,-.0382;-.3173,-2.9629,-.5931;.1164,-3.1509,-1.4317;2.7239,.0667,-.3295;3.5826,.2496,.0672;-2.4462,-.6329,1.8047;-3.1664,-.0693,2.1089;.1937,.0079,2.4448;-.7523,-.1793,2.287;.6638,-.7732,2.0819;.2971,2.3795,-3.3804;-.284,3.0072,-3.8228;1.0802,2.8969,-3.1647;-.8526,1.8654,-.9805;-.4515,2.039,-1.8647;-1.2409,.964,-1.0281;2.4003,-.7453,.1247; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 607.9450713812 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 2.339e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.021 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:1.5329,-1.9469,1.0357;.8648,-2.3752,.4417;2.0394,-2.6622,1.4333;1.7091,1.095,.2389;-.8746,-2.177,-.7688;-2.662,-1.5153,2.1274;-1.8588,-.6821,-.8567;-2.6535,-.822,-1.3831;.9742,1.652,.6761;.6153,1.0478,1.4331;-2.1656,-.6573,.076;.1975,1.7584,-.0382;-.3173,-2.9629,-.5931;.1164,-3.1509,-1.4317;2.7239,.0667,-.3295;3.5826,.2496,.0672;-2.4462,-.6329,1.8047;-3.1664,-.0693,2.1089;.1937,.0079,2.4448;-.7523,-.1793,2.287;.6638,-.7732,2.0819;.2971,2.3795,-3.3804;-.284,3.0072,-3.8228;1.0802,2.8969,-3.1647;-.8526,1.8654,-.9805;-.4515,2.039,-1.8647;-1.2409,.964,-1.0281;2.4003,-.7453,.1247; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 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 2022 GEPOL Volume 1050.6483 GEPOL Surface-area 852.7587 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04349568 607.94507138 -1294.98856706 -2144.92297377 849.93440671 -0.14130872 -1369.67609907 682.63260339 2.00646159 45.000097365584 45.000097365584 90.000194731168 -45.136847477582 -4.027313143326 -49.164160620908 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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46.9388 47.4865 47.6275 47.7981 47.8929 47.9226 47.9642 48.0307 48.1474 48.2179 48.2317 48.2916 48.3060 48.3794 48.4126 48.5087 48.5428 48.6143 48.7583 48.8846 48.9964 49.6365 49.6843 50.8200 51.0636 51.4184 52.4477 53.0039 53.4323 53.5681 53.8341 54.8138 55.0643 64.8825 64.9678 67.9598 68.4927 69.2902 69.5244 70.0327 71.3510 72.1141 72.4730 72.8803 73.4301 74.0065 74.2098 74.6534 75.4320 75.7559 78.0196 79.5011 686.7663 687.6118 688.7721 692.3494 693.3940 694.6603 695.4337 696.5777 698.5414 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 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.898102 0.476117 0.472909 0.495083 0.467111 0.487148 -0.886024 0.475943 -0.911881 0.496685 0.483021 0.505770 -0.907324 0.464609 -0.901505 0.471986 -0.845879 0.488340 -0.931305 0.470202 0.467341 -0.866066 0.474300 0.473960 -0.941534 0.472165 0.472743 0.474188 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8981 0.5239 0.5271 0.5049 0.5329 0.5129 8.8860 0.5241 8.9119 0.5033 0.5170 0.4942 8.9073 0.5354 8.9015 0.5280 8.8459 0.5117 8.9313 0.5298 0.5327 8.8661 0.5257 0.5260 8.9415 0.5278 0.5273 0.5258 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8981 0.4761 0.4729 0.4951 0.4671 0.4871 -0.8860 0.4759 -0.9119 0.4967 0.4830 0.5058 -0.9073 0.4646 -0.9015 0.4720 -0.8459 0.4883 -0.9313 0.4702 0.4673 -0.8661 0.4743 0.4740 -0.9415 0.4722 0.4727 0.4742 1.6958 0.7981 0.7616 0.7840 0.8027 0.7469 1.7154 0.7586 1.6666 0.7812 0.7828 0.7666 1.6421 0.7688 1.6649 0.7623 1.7625 0.7462 1.6371 0.7991 0.8036 1.6907 0.7592 0.7596 1.6245 0.8034 0.7993 0.7979 1.6958 0.7981 0.7616 0.7840 0.8027 0.7469 1.7154 0.7586 1.6666 0.7812 0.7828 0.7666 1.6421 0.7688 1.6649 0.7623 1.7625 0.7462 1.6371 0.7991 0.8036 1.6907 0.7592 0.7596 1.6245 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