Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.8505,1.5019,.0675;-1.9257,1.9801,-.7664;-1.8171,2.2081,.7261;1.0028,-2.1484,-.0958;1.6823,-2.2706,-.7739;1.4685,-2.3639,.7224;.9288,.7194,.0298;.935,-.2497,-.0026;-.0115,.9577,.0468; 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 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 75.5578994880 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 4.429e-02 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.008 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.8505,1.5019,.0675;-1.9257,1.9801,-.7664;-1.8171,2.2081,.7261;1.0028,-2.1484,-.0958;1.6823,-2.2706,-.7739;1.4685,-2.3639,.7224;.9288,.7194,.0298;.935,-.2497,-.0026;-.0115,.9577,.0468; 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 710 GEPOL Volume 374.5810 GEPOL Surface-area 340.7369 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.83880925 75.55789949 -304.39670874 -465.83664780 161.43993906 -0.04754670 -456.28323959 227.44443034 2.00613064 14.999995914971 14.999995914971 29.999991829943 -15.035959028050 -1.331188714097 -16.367147742147 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 2.0000 2.0000 2.0000 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 -530.3857 -530.3713 -529.2545 -30.3248 -30.2885 -29.2467 -15.9119 -15.8918 -15.3153 -12.6827 -12.4256 -11.6392 -10.1525 -10.1419 -9.4216 3.6277 4.0254 6.2539 6.2758 6.6893 9.2618 23.1759 23.4537 24.3998 25.7022 26.3719 26.6830 27.3122 27.7623 27.9669 29.0287 30.5056 30.8564 31.8174 31.8592 37.8184 46.1817 47.7227 48.0437 48.6239 48.6390 49.0001 49.1541 49.3031 49.4736 50.3345 54.3074 54.4154 65.0816 65.1429 69.8460 72.4246 72.5246 74.5895 686.5793 688.9199 694.3267 0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.873630 0.466335 0.466471 -0.872871 0.466583 0.466596 -0.983182 0.432320 0.431378 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8736 0.5337 0.5335 8.8729 0.5334 0.5334 8.9832 0.5677 0.5686 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8736 0.4663 0.4665 -0.8729 0.4666 0.4666 -0.9832 0.4323 0.4314 1.6634 0.7667 0.7664 1.6654 0.7663 0.7664 1.4764 0.8371 0.8374 1.6634 0.7667 0.7664 1.6654 0.7663 0.7664 1.4764 0.8371 0.8374 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7687 0.7686 0.1161 0.7684 0.7684 0.1182 0.7232 0.7256 0 1 0 2 0 8 3 4 3 5 3 7 6 7 6 8 -0.001545080 -228.826810703111 0.14095 -0.19088 -0.04993 0.09631 -0.15332 -0.05701 -0.04220 -0.00830 -0.05050 0.09106 0.23146 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.8456,1.5021,.0699;-1.9248,1.9751,-.7648;-1.8218,2.2062,.7265;1.005,-2.1459,-.096;1.6796,-2.2732,-.7716;1.4638,-2.3634,.7223;.9306,.7212,.0374;.9351,-.2478,-.0103;-.0092,.9605,.0405; 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 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 75.6415220005 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 4.427e-02 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.8456,1.5021,.0699;-1.9248,1.9751,-.7648;-1.8218,2.2062,.7265;1.005,-2.1459,-.096;1.6796,-2.2732,-.7716;1.4638,-2.3634,.7223;.9306,.7212,.0374;.9351,-.2478,-.0103;-.0092,.9605,.0405; 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 711 GEPOL Volume 374.0947 GEPOL Surface-area 340.2801 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.83894519 75.64152200 -304.48046719 -465.98969981 161.50923262 -0.04739741 -456.30128092 227.46233573 2.00605203 14.999995814051 14.999995814051 29.999991628103 -15.038481598616 -1.331431778056 -16.369913376672 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 2.0000 2.0000 2.0000 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 -530.3550 -530.3507 -529.2541 -30.3527 -30.3167 -29.2470 -15.9504 -15.9474 -15.3140 -12.6846 -12.4175 -11.6337 -10.1545 -10.1454 -9.4206 3.6507 4.0526 6.2983 6.3048 6.7053 9.2760 23.2137 23.4931 24.4014 25.7190 26.3876 26.6655 27.3191 27.7798 27.9550 29.0268 30.5329 30.8762 31.8618 31.8949 37.8400 46.2042 47.7220 48.0466 48.5999 48.6152 48.9969 49.1437 49.2947 49.4765 50.3341 54.3153 54.4372 65.1933 65.2201 69.8840 72.6042 72.6497 74.6096 686.6204 688.9583 694.3425 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.873529 0.466378 0.466460 -0.872837 0.466585 0.466569 -0.983538 0.432339 0.431572 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8735 0.5336 0.5335 8.8728 0.5334 0.5334 8.9835 0.5677 0.5684 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8735 0.4664 0.4665 -0.8728 0.4666 0.4666 -0.9835 0.4323 0.4316 1.6636 0.7666 0.7664 1.6654 0.7663 0.7664 1.4761 0.8370 0.8373 1.6636 0.7666 0.7664 1.6654 0.7663 0.7664 1.4761 0.8370 0.8373 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7687 0.7686 0.1163 0.7684 0.7684 0.1182 0.7232 0.7253 0 1 0 2 0 8 3 4 3 5 3 7 6 7 6 8 -0.001545480 -228.826967444683 0.11882 -0.19029 -0.07147 0.08545 -0.15256 -0.06711 -0.06665 -0.00890 -0.07555 0.12378 0.31462 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.8414,1.4998,.0697;-1.9232,1.9699,-.7655;-1.8258,2.202,.7268;1.0045,-2.1424,-.0983;1.6773,-2.2752,-.7718;1.4557,-2.3621,.7223;.9333,.7248,.0249;.9385,-.2449,-.0046;-.0063,.9629,.0504; 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 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 75.6993789082 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 4.424e-02 Time for diagonalization 0.001 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.008 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.8414,1.4998,.0697;-1.9232,1.9699,-.7655;-1.8258,2.202,.7268;1.0045,-2.1424,-.0983;1.6773,-2.2752,-.7718;1.4557,-2.3621,.7223;.9333,.7248,.0249;.9385,-.2449,-.0046;-.0063,.9629,.0504; 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 710 GEPOL Volume 373.9019 GEPOL Surface-area 340.1123 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.1s -228.83895069 75.69937891 -304.53832960 -466.10480564 161.56647605 -0.04732913 -456.31242009 227.47346940 2.00600282 14.999996057913 14.999996057913 29.999992115826 -15.040021364864 -1.331570576798 -16.371591941661 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 2.0000 2.0000 2.0000 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 -530.3523 -530.3490 -529.2504 -30.3661 -30.3292 -29.2464 -15.9848 -15.9760 -15.3165 -12.6830 -12.4091 -11.6273 -10.1581 -10.1482 -9.4187 3.6605 4.0635 6.3166 6.3184 6.7151 9.2869 23.2410 23.5256 24.4004 25.7209 26.3893 26.6483 27.3188 27.7724 27.9362 29.0189 30.5557 30.8770 31.8803 31.9123 37.8509 46.2132 47.7251 48.0551 48.5821 48.5996 48.9985 49.1396 49.2921 49.4770 50.3360 54.3258 54.4459 65.2352 65.2529 69.9077 72.6777 72.7203 74.6388 686.6313 688.9658 694.3558 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.873747 0.466508 0.466660 -0.873263 0.466766 0.466771 -0.983775 0.432349 0.431732 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8737 0.5335 0.5333 8.8733 0.5332 0.5332 8.9838 0.5677 0.5683 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8737 0.4665 0.4667 -0.8733 0.4668 0.4668 -0.9838 0.4323 0.4317 1.6635 0.7666 0.7663 1.6649 0.7662 0.7663 1.4760 0.8370 0.8372 1.6635 0.7666 0.7663 1.6649 0.7662 0.7663 1.4760 0.8370 0.8372 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.7685 0.7684 0.1165 0.7682 0.7682 0.1181 0.7233 0.7250 0 1 0 2 0 8 3 4 3 5 3 7 6 7 6 8 -0.001546041 -228.826976013932 0.10286 -0.19024 -0.08738 0.07339 -0.15236 -0.07898 -0.02925 -0.00721 -0.03646 0.12330 0.31339 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 O H H O H H O H H 1 2 2 1 2 2 1 2 2 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.8414,1.4998,.0697;-1.9232,1.9699,-.7655;-1.8258,2.202,.7268;1.0045,-2.1424,-.0983;1.6773,-2.2752,-.7718;1.4557,-2.3621,.7223;.9333,.7248,.0249;.9385,-.2449,-.0046;-.0063,.9629,.0504; 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 213 RIJ-ON(X) (HFX calculated with O(N)) on functions 213 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 30 Dim 57 ENuc 75.6993789082 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 4.424e-02 Time for diagonalization 0.002 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 sec Total time needed 0.007 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 47.9982 AuxInfo=1/0/N:1;4;7/rA:9nOHHOHHOHH/rB:s1;s1;;s4;s4;;s7;s7;/rC:-1.8414,1.4998,.0697;-1.9232,1.9699,-.7655;-1.8258,2.202,.7268;1.0045,-2.1424,-.0983;1.6773,-2.2752,-.7718;1.4557,-2.3621,.7223;.9333,.7248,.0249;.9385,-.2449,-.0046;-.0063,.9629,.0504; 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 710 GEPOL Volume 373.9019 GEPOL Surface-area 340.1123 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.0s) Overall time for CPCM initialization 0.0s -228.83902938 75.69937891 -304.53840829 -466.11079205 161.57238376 -0.04733855 -456.31861788 227.47958849 2.00597610 14.999996057838 14.999996057838 29.999992115677 -15.040263939047 -1.331581211868 -16.371845150915 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 2.0000 2.0000 2.0000 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 -530.3730 -530.3634 -529.2495 -30.3722 -30.3347 -29.2462 -15.9905 -15.9800 -15.3165 -12.6877 -12.4147 -11.6291 -10.1639 -10.1529 -9.4182 3.6590 4.0618 6.3147 6.3164 6.7141 9.2861 23.2394 23.5237 24.4002 25.7172 26.3841 26.6469 27.3187 27.7712 27.9338 29.0177 30.5516 30.8737 31.8750 31.9073 37.8489 46.2091 47.7206 48.0511 48.5771 48.5956 48.9982 49.1350 49.2883 49.4774 50.3364 54.3249 54.4420 65.2313 65.2489 69.9075 72.6738 72.7164 74.6388 686.6192 688.9507 694.3535 -0.0000000 0 1 2 3 4 5 6 7 8 O H H O H H O H H -0.874069 0.466649 0.466805 -0.873729 0.466974 0.466975 -0.983733 0.432377 0.431752 0 1 2 3 4 5 6 7 8 O H H O H H O H H 8.8741 0.5334 0.5332 8.8737 0.5330 0.5330 8.9837 0.5676 0.5682 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.8741 0.4666 0.4668 -0.8737 0.4670 0.4670 -0.9837 0.4324 0.4318 1.6632 0.7665 0.7661 1.6644 0.7660 0.7661 1.4760 0.8369 0.8372 1.6632 0.7665 0.7661 1.6644 0.7660 0.7661 1.4760 0.8369 0.8372 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7684 0.7682 0.1165 0.7680 0.7680 0.1180 0.7233 0.7251 0 1 0 2 0 8 3 4 3 5 3 7 6 7 6 8 -0.001546041 -228.827054708005 0.10286 -0.18966 -0.08680 0.07339 -0.15198 -0.07859 -0.02925 -0.00752 -0.03677 0.12273 0.31195