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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.9036,-1.2221,.2135;1.8433,-.2638,-.0169;2.4799,-1.2544,.9823;-1.6367,-.8646,.3149;-.5464,-1.9558,1.0337;.3604,-1.6861,.7468;1.7327,1.3842,-.4286;2.1296,1.4421,-1.3035;-.5723,-1.7658,1.9761;.7782,1.5917,-.5719;-2.2693,-.2312,-.1019;-2.5223,-.6489,-.9314;-.8665,1.9503,-.817;-1.086,2.6135,-.155;-1.3806,1.1503,-.5517; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.5516716803 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 3.264e-02 Time for diagonalization 0.004 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 0.015 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.9036,-1.2221,.2135;1.8433,-.2638,-.0169;2.4799,-1.2544,.9823;-1.6367,-.8646,.3149;-.5464,-1.9558,1.0337;.3604,-1.6861,.7468;1.7327,1.3842,-.4286;2.1296,1.4421,-1.3035;-.5723,-1.7658,1.9761;.7782,1.5917,-.5719;-2.2693,-.2312,-.1019;-2.5223,-.6489,-.9314;-.8665,1.9503,-.817;-1.086,2.6135,-.155;-1.3806,1.1503,-.5517; 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 1112 GEPOL Volume 591.0092 GEPOL Surface-area 498.9392 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42701981 206.55167168 -587.97869149 -937.07820339 349.09951190 -0.04645502 -760.50948289 379.08246307 2.00618482 24.999988741366 24.999988741366 49.999977482732 -25.063626708129 -2.231885844597 -27.295512552726 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9945 -529.9937 -529.9911 -529.9894 -529.9853 -30.3857 -30.0763 -30.0693 -29.5474 -29.5428 -15.8868 -15.8608 -15.8506 -15.7892 -15.7465 -13.0591 -12.9346 -12.0767 -11.9564 -11.4677 -9.9945 -9.9715 -9.9316 -9.8709 -9.8361 3.4715 4.5126 4.5742 5.5052 5.6047 7.6054 8.7788 8.8346 10.0750 10.0869 22.6959 23.1411 23.6025 23.7471 24.0088 25.0606 25.4611 26.0588 26.2388 26.8504 27.3850 27.7909 27.8900 29.0567 29.3728 31.4005 31.5611 32.2675 32.5485 32.6782 33.3694 33.9294 34.2191 36.7096 36.9639 47.6838 47.7208 48.2145 48.2749 48.4236 48.6244 48.6424 48.6911 48.7512 48.7789 48.9713 48.9831 49.4448 49.4772 49.5349 51.9781 52.0416 53.5847 54.2853 54.3348 68.1677 68.9843 69.1606 69.2531 69.8943 74.5755 75.3776 75.4824 76.0626 76.1445 688.4531 688.4867 695.1416 695.1728 695.9712 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919586 0.462096 0.457793 0.461913 -0.920196 0.462429 -0.920158 0.457814 0.457457 0.462445 -0.919913 0.457873 -0.919893 0.457870 0.462054 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9196 0.5379 0.5422 0.5381 8.9202 0.5376 8.9202 0.5422 0.5425 0.5376 8.9199 0.5421 8.9199 0.5421 0.5379 8.0000 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 1.0000 -0.9196 0.4621 0.4578 0.4619 -0.9202 0.4624 -0.9202 0.4578 0.4575 0.4624 -0.9199 0.4579 -0.9199 0.4579 0.4621 1.6213 0.8141 0.7745 0.8145 1.6207 0.8138 1.6210 0.7741 0.7747 0.8138 1.6212 0.7740 1.6212 0.7741 0.8143 1.6213 0.8141 0.7745 0.8145 1.6207 0.8138 1.6210 0.7741 0.7747 0.8138 1.6212 0.7740 1.6212 0.7741 0.8143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6470 0.7754 0.1673 0.1671 0.1672 0.6474 0.6464 0.7754 0.7753 0.6472 0.1670 0.7754 0.1669 0.7754 0.6475 0 1 0 2 0 5 1 6 3 4 3 10 4 5 4 8 6 7 6 9 9 12 10 11 10 14 12 13 12 14 -0.004010270 -381.395097922771 0.40396 0.00981 0.41378 0.38543 0.00863 0.39405 0.57465 0.01036 0.58501 0.81775 2.07856 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.9059,-1.2241,.2126;1.8439,-.2662,-.0183;2.4747,-1.2531,.9878;-1.6366,-.8649,.3145;-.5451,-1.9553,1.033;.3605,-1.687,.7437;1.7321,1.3819,-.4293;2.1289,1.4435,-1.3035;-.5691,-1.7611,1.9748;.778,1.5914,-.5722;-2.269,-.2314,-.1022;-2.522,-.6493,-.931;-.8667,1.9507,-.8157;-1.0858,2.613,-.1535;-1.3822,1.1514,-.5514; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.5678465126 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 3.263e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.009 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.9059,-1.2241,.2126;1.8439,-.2662,-.0183;2.4747,-1.2531,.9878;-1.6366,-.8649,.3145;-.5451,-1.9553,1.033;.3605,-1.687,.7437;1.7321,1.3819,-.4293;2.1289,1.4435,-1.3035;-.5691,-1.7611,1.9748;.778,1.5914,-.5722;-2.269,-.2314,-.1022;-2.522,-.6493,-.931;-.8667,1.9507,-.8157;-1.0858,2.613,-.1535;-1.3822,1.1514,-.5514; 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 1111 GEPOL Volume 590.9658 GEPOL Surface-area 498.8888 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42705760 206.56784651 -587.99490411 -937.10679561 349.11189149 -0.04648327 -760.51399610 379.08693850 2.00617304 24.999988599959 24.999988599959 49.999977199919 -25.064023944041 -2.231909461150 -27.295933405191 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9961 -529.9945 -529.9933 -529.9915 -529.9908 -30.3894 -30.0791 -30.0740 -29.5509 -29.5468 -15.8893 -15.8630 -15.8477 -15.7914 -15.7479 -13.0638 -12.9357 -12.0840 -11.9572 -11.4708 -9.9962 -9.9738 -9.9317 -9.8729 -9.8380 3.4713 4.5113 4.5768 5.5081 5.6068 7.6056 8.7783 8.8353 10.0758 10.0899 22.6863 23.1424 23.5973 23.7465 24.0037 25.0621 25.4624 26.0603 26.2412 26.8472 27.3968 27.7969 27.8942 29.0565 29.3794 31.4019 31.5581 32.2652 32.5526 32.6681 33.3720 33.9318 34.2216 36.7142 36.9750 47.6830 47.7204 48.2105 48.2714 48.4182 48.6217 48.6408 48.6886 48.7510 48.7762 48.9711 48.9805 49.4423 49.4737 49.5328 51.9712 52.0405 53.5891 54.2911 54.3324 68.1559 68.9859 69.1707 69.2690 69.8788 74.5835 75.3822 75.4875 76.0793 76.1550 688.4544 688.4880 695.1396 695.1706 695.9709 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919547 0.462069 0.457757 0.461950 -0.920128 0.462310 -0.920224 0.457801 0.457523 0.462462 -0.919929 0.457893 -0.919903 0.457872 0.462094 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9195 0.5379 0.5422 0.5380 8.9201 0.5377 8.9202 0.5422 0.5425 0.5375 8.9199 0.5421 8.9199 0.5421 0.5379 8.0000 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 1.0000 -0.9195 0.4621 0.4578 0.4620 -0.9201 0.4623 -0.9202 0.4578 0.4575 0.4625 -0.9199 0.4579 -0.9199 0.4579 0.4621 1.6215 0.8141 0.7745 0.8145 1.6208 0.8141 1.6209 0.7741 0.7747 0.8138 1.6211 0.7739 1.6212 0.7741 0.8142 1.6215 0.8141 0.7745 0.8145 1.6208 0.8141 1.6209 0.7741 0.7747 0.8138 1.6211 0.7739 1.6212 0.7741 0.8142 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6471 0.7754 0.1673 0.1669 0.1671 0.6475 0.6466 0.7754 0.7754 0.6472 0.1670 0.7754 0.1669 0.7754 0.6475 0 1 0 2 0 5 1 6 3 4 3 10 4 5 4 8 6 7 6 9 9 12 10 11 10 14 12 13 12 14 -0.004011073 -381.395137814413 0.39597 0.00871 0.40468 0.39492 0.00857 0.40349 0.57790 0.01038 0.58828 0.82015 2.08465 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.9085,-1.2256,.2126;1.8473,-.2678,-.0187;2.472,-1.253,.992;-1.636,-.864,.3128;-.5443,-1.9543,1.0324;.3604,-1.6874,.7413;1.731,1.3806,-.4298;2.1266,1.4432,-1.3043;-.5668,-1.7556,1.9734;.7764,1.5885,-.5718;-2.2698,-.2314,-.1027;-2.522,-.649,-.9317;-.8678,1.9516,-.8148;-1.0862,2.6122,-.1508;-1.3817,1.1513,-.5506; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.5616644032 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 3.265e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.9085,-1.2256,.2126;1.8473,-.2678,-.0187;2.472,-1.253,.992;-1.636,-.864,.3128;-.5443,-1.9543,1.0324;.3604,-1.6874,.7413;1.731,1.3806,-.4298;2.1266,1.4432,-1.3043;-.5668,-1.7556,1.9734;.7764,1.5885,-.5718;-2.2698,-.2314,-.1027;-2.522,-.649,-.9317;-.8678,1.9516,-.8148;-1.0862,2.6122,-.1508;-1.3817,1.1513,-.5506; 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 1110 GEPOL Volume 590.9943 GEPOL Surface-area 498.9355 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42705507 206.56166440 -587.98871947 -937.08537573 349.09665625 -0.04657170 -760.51445383 379.08739876 2.00617181 24.999988539318 24.999988539318 49.999977078636 -25.064066416714 -2.231895192689 -27.295961609403 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9959 -529.9952 -529.9940 -529.9914 -529.9903 -30.3911 -30.0811 -30.0758 -29.5527 -29.5495 -15.8885 -15.8623 -15.8435 -15.7930 -15.7471 -13.0650 -12.9356 -12.0885 -11.9589 -11.4758 -9.9958 -9.9747 -9.9325 -9.8745 -9.8376 3.4699 4.5102 4.5780 5.5097 5.6088 7.6023 8.7770 8.8345 10.0746 10.0879 22.6808 23.1454 23.5934 23.7480 24.0004 25.0661 25.4670 26.0609 26.2436 26.8464 27.4083 27.7977 27.9007 29.0646 29.3862 31.4068 31.5474 32.2714 32.5465 32.6596 33.3755 33.9329 34.2217 36.7175 36.9836 47.6806 47.7222 48.2080 48.2685 48.4134 48.6192 48.6411 48.6871 48.7518 48.7750 48.9705 48.9798 49.4405 49.4724 49.5303 51.9654 52.0395 53.5909 54.2966 54.3336 68.1434 68.9830 69.1677 69.2740 69.8719 74.5879 75.3889 75.4861 76.0603 76.1422 688.4549 688.4891 695.1358 695.1720 695.9664 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919559 0.462025 0.457742 0.461940 -0.919983 0.462215 -0.920213 0.457790 0.457552 0.462402 -0.919856 0.457878 -0.919855 0.457862 0.462060 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9196 0.5380 0.5423 0.5381 8.9200 0.5378 8.9202 0.5422 0.5424 0.5376 8.9199 0.5421 8.9199 0.5421 0.5379 8.0000 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 1.0000 -0.9196 0.4620 0.4577 0.4619 -0.9200 0.4622 -0.9202 0.4578 0.4576 0.4624 -0.9199 0.4579 -0.9199 0.4579 0.4621 1.6215 0.8142 0.7745 0.8145 1.6210 0.8142 1.6208 0.7741 0.7747 0.8139 1.6212 0.7740 1.6213 0.7741 0.8143 1.6215 0.8142 0.7745 0.8145 1.6209 0.8142 1.6208 0.7741 0.7747 0.8139 1.6212 0.7740 1.6213 0.7741 0.8143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6473 0.7754 0.1671 0.1668 0.1670 0.6476 0.6469 0.7754 0.7754 0.6473 0.1670 0.7754 0.1669 0.7754 0.6476 0 1 0 2 0 5 1 6 3 4 3 10 4 5 4 8 6 7 6 9 9 12 10 11 10 14 12 13 12 14 -0.004012071 -381.395140505270 0.39507 0.00778 0.40285 0.39668 0.00839 0.40507 0.57952 0.01052 0.59004 0.82129 2.08755 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.9085,-1.2256,.2126;1.8473,-.2678,-.0187;2.472,-1.253,.992;-1.636,-.864,.3128;-.5443,-1.9543,1.0324;.3604,-1.6874,.7413;1.731,1.3806,-.4298;2.1266,1.4432,-1.3043;-.5668,-1.7556,1.9734;.7764,1.5885,-.5718;-2.2698,-.2314,-.1027;-2.522,-.649,-.9317;-.8678,1.9516,-.8148;-1.0862,2.6122,-.1508;-1.3817,1.1513,-.5506; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.5616644032 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 3.265e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:1.9085,-1.2256,.2126;1.8473,-.2678,-.0187;2.472,-1.253,.992;-1.636,-.864,.3128;-.5443,-1.9543,1.0324;.3604,-1.6874,.7413;1.731,1.3806,-.4298;2.1266,1.4432,-1.3043;-.5668,-1.7556,1.9734;.7764,1.5885,-.5718;-2.2698,-.2314,-.1027;-2.522,-.649,-.9317;-.8678,1.9516,-.8148;-1.0862,2.6122,-.1508;-1.3817,1.1513,-.5506; 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 1110 GEPOL Volume 590.9943 GEPOL Surface-area 498.9355 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42705562 206.56166440 -587.98872003 -937.08563945 349.09691942 -0.04655605 -760.51462587 379.08757024 2.00617136 24.999988538708 24.999988538708 49.999977077416 -25.064105659424 -2.231895414482 -27.296001073906 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9976 -529.9953 -529.9919 -529.9901 -529.9888 -30.3906 -30.0806 -30.0753 -29.5522 -29.5490 -15.8876 -15.8618 -15.8435 -15.7926 -15.7466 -13.0646 -12.9352 -12.0881 -11.9588 -11.4757 -9.9950 -9.9747 -9.9324 -9.8735 -9.8377 3.4703 4.5104 4.5782 5.5097 5.6086 7.6026 8.7776 8.8349 10.0750 10.0885 22.6810 23.1457 23.5937 23.7483 24.0010 25.0668 25.4674 26.0611 26.2442 26.8463 27.4089 27.7982 27.9011 29.0647 29.3861 31.4073 31.5476 32.2716 32.5470 32.6598 33.3760 33.9330 34.2218 36.7178 36.9839 47.6812 47.7225 48.2082 48.2689 48.4138 48.6195 48.6414 48.6873 48.7517 48.7757 48.9707 48.9804 49.4412 49.4726 49.5305 51.9657 52.0396 53.5913 54.2970 54.3341 68.1437 68.9834 69.1679 69.2743 69.8721 74.5883 75.3895 75.4867 76.0611 76.1425 688.4548 688.4903 695.1354 695.1734 695.9670 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919542 0.462024 0.457706 0.461928 -0.919911 0.462226 -0.920206 0.457784 0.457498 0.462379 -0.919835 0.457880 -0.919842 0.457855 0.462056 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9195 0.5380 0.5423 0.5381 8.9199 0.5378 8.9202 0.5422 0.5425 0.5376 8.9198 0.5421 8.9198 0.5421 0.5379 8.0000 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 1.0000 -0.9195 0.4620 0.4577 0.4619 -0.9199 0.4622 -0.9202 0.4578 0.4575 0.4624 -0.9198 0.4579 -0.9198 0.4579 0.4621 1.6215 0.8142 0.7745 0.8145 1.6210 0.8142 1.6208 0.7741 0.7747 0.8139 1.6213 0.7740 1.6213 0.7741 0.8143 1.6215 0.8142 0.7745 0.8145 1.6210 0.8142 1.6208 0.7741 0.7747 0.8139 1.6213 0.7740 1.6213 0.7741 0.8143 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6474 0.7755 0.1671 0.1668 0.1670 0.6477 0.6470 0.7755 0.7754 0.6473 0.1670 0.7754 0.1669 0.7754 0.6476 0 1 0 2 0 5 1 6 3 4 3 10 4 5 4 8 6 7 6 9 9 12 10 11 10 14 12 13 12 14 -0.004012071 -381.395141059945 0.39507 0.00755 0.40263 0.39668 0.00822 0.40490 0.57952 0.01025 0.58977 0.82090 2.08657