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:-.3544,.6456,2.0866;.1075,.0584,2.6935;-.936,.0527,1.5555;-1.224,-1.3419,-.0432;.0562,-1.8187,-1.0949;.7742,-1.9793,-.4738;.5848,.6755,-1.9891;1.341,.6052,-2.5802;.2595,-.9312,-1.4812;.9542,1.0247,-1.1431;-1.9097,-.9728,.5625;-2.3979,-.3559,.0116;1.5304,1.535,.3772;.8445,1.2218,1.0153;1.4581,2.4942,.3856; 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 210.4823157995 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 3.365e-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 0.006 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:-.3544,.6456,2.0866;.1075,.0584,2.6935;-.936,.0527,1.5555;-1.224,-1.3419,-.0432;.0562,-1.8187,-1.0949;.7742,-1.9793,-.4738;.5848,.6755,-1.9891;1.341,.6052,-2.5802;.2595,-.9312,-1.4812;.9542,1.0247,-1.1431;-1.9097,-.9728,.5625;-2.3979,-.3559,.0116;1.5304,1.535,.3772;.8445,1.2218,1.0153;1.4581,2.4942,.3856; 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 1106 GEPOL Volume 591.1626 GEPOL Surface-area 499.1889 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42665342 210.48231580 -591.90896922 -944.65108473 352.74211551 -0.04878378 -760.50108500 379.07443158 2.00620517 25.000011085526 25.000011085526 50.000022171053 -25.061134435740 -2.231219784494 -27.292354220234 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 -530.0302 -530.0266 -530.0168 -530.0041 -529.9977 -30.4111 -30.0909 -30.0870 -29.5827 -29.5567 -15.9151 -15.8438 -15.7974 -15.7874 -15.7513 -12.9995 -12.8076 -12.1410 -12.1089 -11.5953 -9.9974 -9.9695 -9.9495 -9.8741 -9.8405 3.2716 4.6474 4.7538 5.3789 5.5456 7.8973 8.5636 8.6410 9.8036 9.8690 22.3919 22.9066 23.5620 24.0306 24.1913 25.0610 25.4338 26.1726 26.3071 26.7905 27.2998 28.0071 28.3458 28.5737 29.3606 31.5297 31.6875 31.8724 32.4448 33.0358 33.3904 33.8699 33.9352 36.7717 37.7242 47.6462 47.7370 48.2386 48.2797 48.4236 48.5673 48.6610 48.6937 48.7552 48.8097 48.9855 49.0670 49.3947 49.4386 49.5739 51.3968 51.8185 53.7280 54.2087 54.2368 68.3999 68.6451 68.8699 69.2020 69.5875 74.4877 74.8543 75.0643 75.4208 75.9996 688.3477 688.3996 694.8819 694.9386 696.0461 -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 -0.917165 0.458835 0.459374 0.458470 -0.916724 0.456796 -0.919171 0.457923 0.458811 0.460525 -0.915697 0.457466 -0.919309 0.461593 0.458273 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 8.9172 0.5412 0.5406 0.5415 8.9167 0.5432 8.9192 0.5421 0.5412 0.5395 8.9157 0.5425 8.9193 0.5384 0.5417 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 -0.9172 0.4588 0.4594 0.4585 -0.9167 0.4568 -0.9192 0.4579 0.4588 0.4605 -0.9157 0.4575 -0.9193 0.4616 0.4583 1.6240 0.7733 0.8174 0.8179 1.6252 0.7757 1.6219 0.7746 0.8179 0.8156 1.6264 0.7744 1.6214 0.8142 0.7740 1.6240 0.7733 0.8174 0.8179 1.6252 0.7757 1.6219 0.7746 0.8179 0.8156 1.6264 0.7744 1.6214 0.8142 0.7740 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7747 0.6518 0.1657 0.1653 0.1655 0.6527 0.7759 0.6500 0.7756 0.1668 0.6476 0.1662 0.7760 0.6486 0.7751 0 1 0 2 0 13 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 9 12 10 11 12 13 12 14 -0.004269568 -381.394752498245 1.13733 0.01907 1.15640 0.59902 0.01786 0.61689 0.04612 0.01533 0.06144 1.31209 3.33507 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:-.3543,.6457,2.0867;.1057,.057,2.6929;-.9352,.0539,1.5543;-1.2245,-1.3356,-.0454;.0556,-1.819,-1.0958;.7775,-1.9867,-.4818;.5869,.6707,-1.9899;1.3476,.6043,-2.575;.263,-.933,-1.4781;.9477,1.0307,-1.1443;-1.9084,-.9718,.5647;-2.4053,-.355,.0184;1.5311,1.5363,.3759;.848,1.2207,1.0149;1.453,2.495,.3849; 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 210.4846599843 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 3.349e-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 0.016 sec Total time needed 0.020 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:-.3543,.6457,2.0867;.1057,.057,2.6929;-.9352,.0539,1.5543;-1.2245,-1.3356,-.0454;.0556,-1.819,-1.0958;.7775,-1.9867,-.4818;.5869,.6707,-1.9899;1.3476,.6043,-2.575;.263,-.933,-1.4781;.9477,1.0307,-1.1443;-1.9084,-.9718,.5647;-2.4053,-.355,.0184;1.5311,1.5363,.3759;.848,1.2207,1.0149;1.453,2.495,.3849; 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 1106 GEPOL Volume 591.1521 GEPOL Surface-area 499.1283 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42674735 210.48465998 -591.91140734 -944.66148334 352.75007600 -0.04876756 -760.50975490 379.08300755 2.00618266 25.000010367912 25.000010367912 50.000020735824 -25.061852530245 -2.231269786995 -27.293122317240 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 -530.0261 -530.0259 -530.0231 -530.0086 -530.0023 -30.4157 -30.0954 -30.0918 -29.5846 -29.5647 -15.9149 -15.8432 -15.8008 -15.7870 -15.7564 -13.0023 -12.8152 -12.1466 -12.1049 -11.5994 -9.9981 -9.9687 -9.9474 -9.8824 -9.8453 3.2763 4.6442 4.7537 5.3756 5.5469 7.8884 8.5786 8.6570 9.8279 9.8643 22.3948 22.9082 23.5558 24.0367 24.1766 25.0663 25.4417 26.1683 26.3060 26.7851 27.3115 27.9968 28.3473 28.5819 29.3878 31.5196 31.6965 31.8711 32.4549 33.0321 33.3873 33.8710 33.9330 36.8069 37.6982 47.6535 47.7366 48.2351 48.2711 48.4121 48.5671 48.6603 48.6887 48.7515 48.8039 48.9857 49.0663 49.3947 49.4400 49.5775 51.4277 51.7977 53.7266 54.2181 54.2550 68.4173 68.6671 68.8909 69.2132 69.5515 74.4705 74.9164 75.0838 75.4647 76.0002 688.3626 688.3945 694.8934 694.9658 696.0455 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 -0.917459 0.458688 0.459349 0.458648 -0.917048 0.456766 -0.919117 0.457976 0.459026 0.460498 -0.915703 0.457653 -0.919057 0.461456 0.458323 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 8.9175 0.5413 0.5407 0.5414 8.9170 0.5432 8.9191 0.5420 0.5410 0.5395 8.9157 0.5423 8.9191 0.5385 0.5417 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 -0.9175 0.4587 0.4593 0.4586 -0.9170 0.4568 -0.9191 0.4580 0.4590 0.4605 -0.9157 0.4577 -0.9191 0.4615 0.4583 1.6235 0.7734 0.8175 0.8178 1.6246 0.7757 1.6220 0.7745 0.8178 0.8156 1.6265 0.7743 1.6219 0.8144 0.7739 1.6235 0.7734 0.8175 0.8178 1.6246 0.7757 1.6220 0.7745 0.8178 0.8156 1.6265 0.7743 1.6219 0.8144 0.7739 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7749 0.6516 0.1654 0.1656 0.1652 0.6527 0.7761 0.6499 0.7756 0.1668 0.6478 0.1661 0.7759 0.6492 0.7751 0 1 0 2 0 13 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 9 12 10 11 12 13 12 14 -0.004267607 -381.394857024114 1.12848 0.01873 1.14721 0.60566 0.01749 0.62315 0.04787 0.01390 0.06177 1.30699 3.32211 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:-.3555,.6447,2.0886;.1056,.0549,2.6924;-.9355,.0528,1.5554;-1.2236,-1.3337,-.0403;.0538,-1.8196,-1.0994;.7801,-1.9906,-.4918;.5899,.6715,-1.9876;1.3475,.6018,-2.5759;.261,-.9336,-1.4789;.9597,1.0226,-1.1425;-1.909,-.9698,.5674;-2.408,-.3536,.0207;1.5309,1.5406,.3783;.8446,1.2259,1.0131;1.4471,2.4988,.383; 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 210.4173502239 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 3.346e-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 0.007 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" 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:-.3555,.6447,2.0886;.1056,.0549,2.6924;-.9355,.0528,1.5554;-1.2236,-1.3337,-.0403;.0538,-1.8196,-1.0994;.7801,-1.9906,-.4918;.5899,.6715,-1.9876;1.3475,.6018,-2.5759;.261,-.9336,-1.4789;.9597,1.0226,-1.1425;-1.909,-.9698,.5674;-2.408,-.3536,.0207;1.5309,1.5406,.3783;.8446,1.2259,1.0131;1.4471,2.4988,.383; 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 1106 GEPOL Volume 591.2079 GEPOL Surface-area 499.2547 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42673119 210.41735022 -591.84408142 -944.52236278 352.67828136 -0.04883791 -760.51269862 379.08596742 2.00617476 25.000012287756 25.000012287756 50.000024575511 -25.062238446558 -2.231248196175 -27.293486642734 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 -530.0335 -530.0208 -530.0179 -530.0119 -529.9986 -30.4181 -30.0974 -30.0961 -29.5867 -29.5708 -15.9132 -15.8382 -15.7998 -15.7938 -15.7553 -13.0030 -12.8157 -12.1510 -12.1025 -11.6082 -9.9988 -9.9704 -9.9529 -9.8772 -9.8487 3.2782 4.6422 4.7512 5.3752 5.5476 7.8845 8.5765 8.6631 9.8320 9.8710 22.3919 22.9115 23.5443 24.0416 24.1858 25.0744 25.4666 26.1717 26.3045 26.8051 27.3197 27.9877 28.3491 28.5880 29.3868 31.5424 31.6936 31.8846 32.4463 33.0224 33.3934 33.8611 33.9243 36.7698 37.7048 47.6441 47.7297 48.2323 48.2684 48.4087 48.5645 48.6591 48.6876 48.7552 48.8035 48.9854 49.0657 49.3874 49.4383 49.5653 51.4462 51.8270 53.7309 54.2127 54.2713 68.4149 68.6289 68.8913 69.2272 69.6090 74.4981 74.9566 75.0469 75.4738 75.9633 688.3642 688.4082 694.8795 694.9756 696.0404 -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 -0.917695 0.458459 0.459397 0.458704 -0.916908 0.456642 -0.919173 0.457820 0.458908 0.460449 -0.915473 0.457911 -0.918743 0.461343 0.458357 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 8.9177 0.5415 0.5406 0.5413 8.9169 0.5434 8.9192 0.5422 0.5411 0.5396 8.9155 0.5421 8.9187 0.5387 0.5416 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 -0.9177 0.4585 0.4594 0.4587 -0.9169 0.4566 -0.9192 0.4578 0.4589 0.4604 -0.9155 0.4579 -0.9187 0.4613 0.4584 1.6230 0.7736 0.8174 0.8178 1.6246 0.7758 1.6218 0.7746 0.8180 0.8156 1.6268 0.7742 1.6222 0.8145 0.7739 1.6230 0.7736 0.8174 0.8178 1.6246 0.7758 1.6218 0.7746 0.8180 0.8156 1.6268 0.7742 1.6222 0.8145 0.7739 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7751 0.6514 0.1649 0.1658 0.1646 0.6532 0.7763 0.6505 0.7758 0.1665 0.6480 0.1660 0.7756 0.6498 0.7751 0 1 0 2 0 13 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 9 12 10 11 12 13 12 14 -0.004264129 -381.394863868305 1.13073 0.01666 1.14739 0.59144 0.01647 0.60791 0.03372 0.01246 0.04618 1.29931 3.30257 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:-.3555,.6447,2.0886;.1056,.0549,2.6924;-.9355,.0528,1.5554;-1.2236,-1.3337,-.0403;.0538,-1.8196,-1.0994;.7801,-1.9906,-.4918;.5899,.6715,-1.9876;1.3475,.6018,-2.5759;.261,-.9336,-1.4789;.9597,1.0226,-1.1425;-1.909,-.9698,.5674;-2.408,-.3536,.0207;1.5309,1.5406,.3783;.8446,1.2259,1.0131;1.4471,2.4988,.383; 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 210.4173502239 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 3.346e-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:-.3555,.6447,2.0886;.1056,.0549,2.6924;-.9355,.0528,1.5554;-1.2236,-1.3337,-.0403;.0538,-1.8196,-1.0994;.7801,-1.9906,-.4918;.5899,.6715,-1.9876;1.3475,.6018,-2.5759;.261,-.9336,-1.4789;.9597,1.0226,-1.1425;-1.909,-.9698,.5674;-2.408,-.3536,.0207;1.5309,1.5406,.3783;.8446,1.2259,1.0131;1.4471,2.4988,.383; 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 1106 GEPOL Volume 591.2079 GEPOL Surface-area 499.2547 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42672795 210.41735022 -591.84407818 -944.52200541 352.67792723 -0.04883799 -760.51239479 379.08566684 2.00617555 25.000012288242 25.000012288242 50.000024576484 -25.062230433074 -2.231247720562 -27.293478153636 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 -530.0329 -530.0193 -530.0178 -530.0088 -529.9995 -30.4174 -30.0965 -30.0956 -29.5864 -29.5700 -15.9124 -15.8376 -15.7989 -15.7939 -15.7546 -13.0025 -12.8155 -12.1509 -12.1023 -11.6076 -9.9986 -9.9696 -9.9523 -9.8773 -9.8484 3.2786 4.6424 4.7516 5.3753 5.5479 7.8850 8.5771 8.6636 9.8323 9.8715 22.3920 22.9121 23.5449 24.0421 24.1861 25.0747 25.4676 26.1717 26.3048 26.8055 27.3206 27.9877 28.3496 28.5881 29.3872 31.5430 31.6940 31.8850 32.4468 33.0228 33.3937 33.8614 33.9248 36.7703 37.7052 47.6445 47.7301 48.2329 48.2688 48.4092 48.5648 48.6596 48.6880 48.7557 48.8039 48.9861 49.0659 49.3880 49.4383 49.5658 51.4466 51.8274 53.7314 54.2131 54.2718 68.4153 68.6289 68.8918 69.2278 69.6094 74.4987 74.9571 75.0470 75.4744 75.9640 688.3651 688.4089 694.8811 694.9757 696.0411 -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 -0.917710 0.458444 0.459409 0.458688 -0.916889 0.456627 -0.919198 0.457826 0.458926 0.460447 -0.915448 0.457908 -0.918683 0.461326 0.458327 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 8.9177 0.5416 0.5406 0.5413 8.9169 0.5434 8.9192 0.5422 0.5411 0.5396 8.9154 0.5421 8.9187 0.5387 0.5417 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 -0.9177 0.4584 0.4594 0.4587 -0.9169 0.4566 -0.9192 0.4578 0.4589 0.4604 -0.9154 0.4579 -0.9187 0.4613 0.4583 1.6230 0.7736 0.8174 0.8178 1.6246 0.7758 1.6218 0.7746 0.8180 0.8156 1.6268 0.7742 1.6222 0.8145 0.7739 1.6230 0.7736 0.8174 0.8178 1.6246 0.7758 1.6218 0.7746 0.8180 0.8156 1.6268 0.7742 1.6222 0.8145 0.7739 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7751 0.6514 0.1649 0.1658 0.1646 0.6532 0.7764 0.6505 0.7758 0.1664 0.6480 0.1659 0.7756 0.6499 0.7751 0 1 0 2 0 13 2 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 9 12 10 11 12 13 12 14 -0.004264129 -381.394860628717 1.13073 0.01676 1.14749 0.59144 0.01639 0.60783 0.03372 0.01246 0.04618 1.29936 3.30270