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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6335,-1.9436,-.8949;-1.1031,-2.0533,-.068;-1.4608,-2.7426,-1.4098;-.8805,3.22,.9874;.4249,-1.4928,1.4047;-1.3038,.6783,-2.5003;1.0903,1.2913,-.7673;1.8723,1.5464,-1.2726;1.511,-.1603,1.435;1.4041,.3154,.5774;.483,.8373,-1.408;1.1248,.4362,2.0912;-.2189,-2.2411,1.3887;-.8647,-2.0154,2.0629;.0193,3.0171,1.2732;.3836,2.5184,.5133;-.5979,.0362,-2.3961;-.9797,-.685,-1.8413; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 280.1876853185 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 3.164e-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 0.021 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6335,-1.9436,-.8949;-1.1031,-2.0533,-.068;-1.4608,-2.7426,-1.4098;-.8805,3.22,.9874;.4249,-1.4928,1.4047;-1.3038,.6783,-2.5003;1.0903,1.2913,-.7673;1.8723,1.5464,-1.2726;1.511,-.1603,1.435;1.4041,.3154,.5774;.483,.8373,-1.408;1.1248,.4362,2.0912;-.2189,-2.2411,1.3887;-.8647,-2.0154,2.0629;.0193,3.0171,1.2732;.3836,2.5184,.5133;-.5979,.0362,-2.3961;-.9797,-.685,-1.8413; 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 1347 GEPOL Volume 713.0828 GEPOL Surface-area 604.8328 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.70947505 280.18768532 -737.89716036 -1188.84496458 450.94780422 -0.05783445 -912.56125025 454.85177520 2.00628271 29.999982343012 29.999982343012 59.999964686024 -30.069480155734 -2.676218617921 -32.745698773655 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2812 -530.0665 -530.0253 -530.0160 -530.0132 -529.7080 -30.4783 -30.1635 -30.0996 -29.6666 -29.5655 -29.5510 -16.0878 -15.9620 -15.8740 -15.8158 -15.7666 -15.4333 -13.1715 -12.9880 -12.2459 -12.1133 -11.7958 -11.3615 -10.1591 -10.0393 -9.9779 -9.8956 -9.8735 -9.7115 3.2180 4.2218 4.4438 5.1396 5.4311 5.6987 7.5005 7.9630 8.7046 9.0234 9.9960 10.1168 22.4424 22.9179 23.5434 23.6503 23.9919 24.0781 25.0439 25.5224 25.8405 26.0567 26.7130 26.7947 27.2785 27.7112 27.9493 28.3287 28.7641 29.9918 30.1246 31.2506 31.6662 32.3974 32.5269 33.1114 33.3876 33.7382 34.2256 34.7055 36.9158 37.3506 47.0069 47.6047 47.8677 48.2469 48.3653 48.4773 48.5536 48.6369 48.6882 48.7322 48.7689 48.8784 48.9277 49.0243 49.3816 49.4385 49.4790 50.0643 51.5718 51.9058 53.4724 53.9562 54.2094 55.1578 67.7340 67.7822 68.8893 69.1419 69.4672 69.6792 73.3903 74.3233 75.2219 75.3972 76.0217 76.5796 687.9241 688.5120 691.0664 694.9798 695.2305 695.9629 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.919586 0.461363 0.458529 0.446325 0.461796 0.460370 -0.903825 0.468529 -0.919469 0.467928 0.473813 0.453106 -0.917727 0.457501 -0.941616 0.446151 -0.917449 0.464262 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9196 0.5386 0.5415 0.5537 0.5382 0.5396 8.9038 0.5315 8.9195 0.5321 0.5262 0.5469 8.9177 0.5425 8.9416 0.5538 8.9174 0.5357 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 -0.9196 0.4614 0.4585 0.4463 0.4618 0.4604 -0.9038 0.4685 -0.9195 0.4679 0.4738 0.4531 -0.9177 0.4575 -0.9416 0.4462 -0.9174 0.4643 1.6211 0.8148 0.7735 0.7856 0.8143 0.7719 1.6802 0.7651 1.6232 0.8062 0.8019 0.7832 1.6245 0.7746 1.5316 0.8209 1.6281 0.8120 1.6211 0.8148 0.7735 0.7856 0.8143 0.7719 1.6802 0.7651 1.6232 0.8062 0.8019 0.7832 1.6245 0.7746 1.5316 0.8209 1.6281 0.8120 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6490 0.7746 0.1663 0.1660 0.7899 0.1633 0.6514 0.7727 0.7632 0.1519 0.6210 0.1033 0.6524 0.7729 0.1787 0.7755 0.7167 0.6457 0 1 0 2 0 17 1 12 3 14 4 8 4 12 5 16 6 7 6 9 6 10 6 15 8 9 8 11 10 16 12 13 14 15 16 17 -0.005123091 -457.671933575276 -1.03236 0.03582 -0.99655 0.46911 -0.13433 0.33478 -0.78266 -0.18362 -0.96627 1.42789 3.62940 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6306,-1.9427,-.9005;-1.1048,-2.0493,-.0721;-1.4605,-2.7449,-1.4044;-.8813,3.2022,.9931;.421,-1.4875,1.3998;-1.3134,.6715,-2.5092;1.0865,1.3014,-.7668;1.8685,1.5421,-1.2743;1.5133,-.1659,1.4407;1.4087,.3243,.5918;.478,.8384,-1.3989;1.1293,.4234,2.0982;-.2216,-2.2354,1.3826;-.862,-2.0168,2.0664;.0317,3.0389,1.2513;.3799,2.5054,.5163;-.5954,.0417,-2.394;-.9769,-.6845,-1.8445; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 280.2543541820 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 3.148e-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 0.006 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6306,-1.9427,-.9005;-1.1048,-2.0493,-.0721;-1.4605,-2.7449,-1.4044;-.8813,3.2022,.9931;.421,-1.4875,1.3998;-1.3134,.6715,-2.5092;1.0865,1.3014,-.7668;1.8685,1.5421,-1.2743;1.5133,-.1659,1.4407;1.4087,.3243,.5918;.478,.8384,-1.3989;1.1293,.4234,2.0982;-.2216,-2.2354,1.3826;-.862,-2.0168,2.0664;.0317,3.0389,1.2513;.3799,2.5054,.5163;-.5954,.0417,-2.394;-.9769,-.6845,-1.8445; 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 1350 GEPOL Volume 712.1645 GEPOL Surface-area 603.7455 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.70978397 280.25435418 -737.96413815 -1188.94436791 450.98022976 -0.05784086 -912.60486044 454.89507647 2.00618760 29.999974143652 29.999974143652 59.999948287304 -30.075023547904 -2.676659020036 -32.751682567940 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2726 -530.0654 -530.0376 -530.0264 -530.0113 -529.6892 -30.4898 -30.1776 -30.1208 -29.7043 -29.5902 -29.5764 -16.1032 -15.9357 -15.8878 -15.8167 -15.7906 -15.5004 -13.1910 -13.0075 -12.2514 -12.1262 -11.7988 -11.3733 -10.1639 -10.0374 -9.9866 -9.8967 -9.8936 -9.7171 3.2330 4.2475 4.4472 5.1735 5.4379 5.7067 7.5136 8.0899 8.7059 9.0776 9.9983 10.1457 22.4382 22.9130 23.5280 23.6463 24.0060 24.1131 25.0460 25.5456 25.8584 26.0560 26.7543 26.8152 27.3002 27.7214 28.0034 28.3059 28.7692 29.9535 30.1862 31.3016 31.6928 32.4325 32.5659 33.1219 33.4002 33.7820 34.1794 34.7103 36.9313 37.3282 47.0154 47.5825 47.8544 48.2258 48.3480 48.4793 48.5338 48.6268 48.6896 48.7185 48.7554 48.8646 48.9271 49.0380 49.3443 49.4201 49.4754 50.0448 51.6053 51.9383 53.4642 53.9863 54.2263 55.3290 67.8032 68.0731 68.9920 69.1389 69.5424 69.7535 73.6980 74.4028 75.2884 75.4930 76.0133 76.6103 687.9516 688.5249 691.3171 695.0116 695.2346 695.9678 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.920030 0.461737 0.458613 0.446281 0.462138 0.460148 -0.904638 0.468370 -0.918417 0.467607 0.473874 0.453988 -0.917924 0.457389 -0.943526 0.447147 -0.917246 0.464489 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9200 0.5383 0.5414 0.5537 0.5379 0.5399 8.9046 0.5316 8.9184 0.5324 0.5261 0.5460 8.9179 0.5426 8.9435 0.5529 8.9172 0.5355 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 -0.9200 0.4617 0.4586 0.4463 0.4621 0.4601 -0.9046 0.4684 -0.9184 0.4676 0.4739 0.4540 -0.9179 0.4574 -0.9435 0.4471 -0.9172 0.4645 1.6208 0.8146 0.7734 0.7857 0.8139 0.7722 1.6789 0.7652 1.6251 0.8064 0.8020 0.7819 1.6241 0.7747 1.5294 0.8212 1.6286 0.8115 1.6208 0.8146 0.7734 0.7857 0.8139 0.7722 1.6789 0.7652 1.6251 0.8064 0.8020 0.7819 1.6241 0.7747 1.5294 0.8212 1.6286 0.8115 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6488 0.7746 0.1662 0.1662 0.7901 0.1634 0.6510 0.7730 0.7633 0.1499 0.6208 0.1045 0.6547 0.7727 0.1791 0.7756 0.7152 0.6455 0 1 0 2 0 17 1 12 3 14 4 8 4 12 5 16 6 7 6 9 6 10 6 15 8 9 8 11 10 16 12 13 14 15 16 17 -0.005123989 -457.672282043814 -1.06655 0.03785 -1.02870 0.37326 -0.14586 0.22740 -0.71924 -0.18063 -0.89987 1.38554 3.52175 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.629,-1.9416,-.9066;-1.1073,-2.0432,-.0756;-1.4599,-2.7487,-1.4007;-.8801,3.1893,.99;.42,-1.4839,1.3989;-1.3222,.661,-2.5194;1.081,1.31,-.7637;1.8638,1.5386,-1.2739;1.5198,-.1708,1.4475;1.4053,.3227,.6033;.4647,.8518,-1.3915;1.1361,.4144,2.107;-.2248,-2.2294,1.377;-.8592,-2.0178,2.0694;.0342,3.0382,1.2413;.3931,2.5121,.5119;-.5923,.0454,-2.392;-.9728,-.6858,-1.8475; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 280.3758421537 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 3.138e-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 0.012 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.629,-1.9416,-.9066;-1.1073,-2.0432,-.0756;-1.4599,-2.7487,-1.4007;-.8801,3.1893,.99;.42,-1.4839,1.3989;-1.3222,.661,-2.5194;1.081,1.31,-.7637;1.8638,1.5386,-1.2739;1.5198,-.1708,1.4475;1.4053,.3227,.6033;.4647,.8518,-1.3915;1.1361,.4144,2.107;-.2248,-2.2294,1.377;-.8592,-2.0178,2.0694;.0342,3.0382,1.2413;.3931,2.5121,.5119;-.5923,.0454,-2.392;-.9728,-.6858,-1.8475; 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 1351 GEPOL Volume 711.5304 GEPOL Surface-area 602.8109 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.70989165 280.37584215 -738.08573381 -1189.17569419 451.08996039 -0.05761665 -912.61514872 454.90525707 2.00616532 29.999971407413 29.999971407413 59.999942814827 -30.077023045617 -2.676884411507 -32.753907457125 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2532 -530.0764 -530.0442 -530.0125 -530.0086 -529.6275 -30.4908 -30.1795 -30.1325 -29.7187 -29.5994 -29.5762 -16.1038 -15.9146 -15.8894 -15.8173 -15.7960 -15.5555 -13.2004 -13.0168 -12.2439 -12.1395 -11.7818 -11.3678 -10.1552 -10.0380 -9.9872 -9.9029 -9.8973 -9.7040 3.2441 4.2641 4.4454 5.2011 5.4366 5.7078 7.5146 8.1723 8.7053 9.1159 9.9865 10.1712 22.4401 22.9075 23.5148 23.6218 24.0271 24.1424 25.0405 25.5518 25.8703 26.0645 26.7546 26.8292 27.2930 27.7265 28.0369 28.2928 28.7858 29.9543 30.2162 31.3251 31.7203 32.4715 32.5933 33.1425 33.3928 33.8067 34.1465 34.7186 36.9479 37.3156 47.0421 47.5741 47.8518 48.2134 48.3320 48.4869 48.5246 48.6217 48.6922 48.7311 48.7509 48.8650 48.9310 49.0417 49.3263 49.4127 49.4790 50.0617 51.6250 51.9629 53.4681 53.9957 54.2392 55.3916 67.8056 68.2543 69.0209 69.1369 69.5549 69.7327 73.9206 74.4529 75.3107 75.5319 76.0064 76.6613 687.9702 688.5326 691.4657 695.0226 695.2629 695.9831 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.919742 0.461901 0.458464 0.445929 0.462259 0.460069 -0.904846 0.468017 -0.916880 0.466975 0.473856 0.454341 -0.918098 0.457404 -0.944393 0.447627 -0.917516 0.464633 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9197 0.5381 0.5415 0.5541 0.5377 0.5399 8.9048 0.5320 8.9169 0.5330 0.5261 0.5457 8.9181 0.5426 8.9444 0.5524 8.9175 0.5354 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 -0.9197 0.4619 0.4585 0.4459 0.4623 0.4601 -0.9048 0.4680 -0.9169 0.4670 0.4739 0.4543 -0.9181 0.4574 -0.9444 0.4476 -0.9175 0.4646 1.6213 0.8145 0.7735 0.7862 0.8138 0.7722 1.6787 0.7654 1.6272 0.8069 0.8021 0.7814 1.6238 0.7748 1.5283 0.8216 1.6285 0.8113 1.6213 0.8145 0.7735 0.7862 0.8138 0.7722 1.6787 0.7654 1.6272 0.8069 0.8021 0.7814 1.6238 0.7748 1.5283 0.8216 1.6285 0.8113 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.6487 0.7748 0.1666 0.1661 0.7903 0.1635 0.6507 0.7732 0.7636 0.1480 0.6208 0.1062 0.6571 0.7727 0.1792 0.7757 0.7140 0.6449 0 1 0 2 0 17 1 12 3 14 4 8 4 12 5 16 6 7 6 9 6 10 6 15 8 9 8 11 10 16 12 13 14 15 16 17 -0.005125208 -457.672377539880 -1.07907 0.03894 -1.04014 0.33869 -0.15598 0.18271 -0.69508 -0.17723 -0.87231 1.36974 3.48160 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6279,-1.9405,-.9117;-1.1088,-2.0391,-.0787;-1.4594,-2.7512,-1.4006;-.884,3.1724,.9955;.42,-1.4825,1.3983;-1.3281,.6559,-2.5242;1.0755,1.3144,-.7613;1.8596,1.5382,-1.2714;1.5241,-.1742,1.4537;1.4078,.3215,.6123;.4601,.8528,-1.3878;1.1418,.4101,2.1155;-.2276,-2.2256,1.3735;-.8584,-2.017,2.0698;.0429,3.0555,1.2269;.3972,2.5096,.5079;-.5928,.0482,-2.3921;-.9716,-.6862,-1.8503; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 280.2704262791 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 3.131e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.014 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6279,-1.9405,-.9117;-1.1088,-2.0391,-.0787;-1.4594,-2.7512,-1.4006;-.884,3.1724,.9955;.42,-1.4825,1.3983;-1.3281,.6559,-2.5242;1.0755,1.3144,-.7613;1.8596,1.5382,-1.2714;1.5241,-.1742,1.4537;1.4078,.3215,.6123;.4601,.8528,-1.3878;1.1418,.4101,2.1155;-.2276,-2.2256,1.3735;-.8584,-2.017,2.0698;.0429,3.0555,1.2269;.3972,2.5096,.5079;-.5928,.0482,-2.3921;-.9716,-.6862,-1.8503; 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 1357 GEPOL Volume 711.6572 GEPOL Surface-area 602.7348 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -457.70996562 280.27042628 -737.98039190 -1188.95917232 450.97878042 -0.05775847 -912.61197116 454.90200554 2.00617267 29.999969819941 29.999969819941 59.999939639881 -30.076468920975 -2.676857546309 -32.753326467284 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2506 -530.0724 -530.0601 -530.0125 -530.0107 -529.6441 -30.4907 -30.1800 -30.1385 -29.7137 -29.5977 -29.5633 -16.1013 -15.9059 -15.8882 -15.8198 -15.7960 -15.5416 -13.2071 -13.0226 -12.2475 -12.1447 -11.7743 -11.3658 -10.1555 -10.0381 -9.9889 -9.9102 -9.8980 -9.6962 3.2416 4.2632 4.4448 5.1935 5.4355 5.6937 7.5085 8.1965 8.6976 9.1296 9.9695 10.1827 22.4495 22.8942 23.4971 23.6053 24.0240 24.1616 25.0347 25.5448 25.8679 26.0554 26.7249 26.8299 27.3042 27.7256 28.0536 28.2781 28.7894 29.9268 30.2365 31.3356 31.7323 32.4799 32.6032 33.1315 33.3784 33.8083 34.1257 34.7015 36.9627 37.2992 47.0385 47.5627 47.8485 48.2069 48.3253 48.4907 48.5184 48.6217 48.6946 48.7364 48.7489 48.8612 48.9338 49.0460 49.3243 49.4088 49.4812 50.0690 51.6224 51.9790 53.4647 53.9912 54.2449 55.4354 67.7748 68.2961 69.0203 69.1350 69.5406 69.7138 73.9012 74.4694 75.3186 75.5204 75.9914 76.6598 687.9624 688.5161 691.5412 694.9993 695.2689 695.9783 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.919774 0.462090 0.458508 0.445733 0.462348 0.459902 -0.904960 0.467933 -0.915931 0.466717 0.473917 0.454869 -0.918131 0.457420 -0.945975 0.448170 -0.917593 0.464756 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9198 0.5379 0.5415 0.5543 0.5377 0.5401 8.9050 0.5321 8.9159 0.5333 0.5261 0.5451 8.9181 0.5426 8.9460 0.5518 8.9176 0.5352 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 -0.9198 0.4621 0.4585 0.4457 0.4623 0.4599 -0.9050 0.4679 -0.9159 0.4667 0.4739 0.4549 -0.9181 0.4574 -0.9460 0.4482 -0.9176 0.4648 1.6215 0.8143 0.7735 0.7864 0.8136 0.7723 1.6787 0.7655 1.6285 0.8071 0.8021 0.7808 1.6238 0.7748 1.5263 0.8216 1.6285 0.8111 1.6215 0.8143 0.7735 0.7864 0.8136 0.7723 1.6787 0.7655 1.6285 0.8071 0.8021 0.7808 1.6238 0.7748 1.5263 0.8216 1.6285 0.8111 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6485 0.7748 0.1670 0.1662 0.7904 0.1635 0.6506 0.7735 0.7637 0.1464 0.6206 0.1078 0.6589 0.7726 0.1794 0.7756 0.7121 0.6445 0 1 0 2 0 17 1 12 3 14 4 8 4 12 5 16 6 7 6 9 6 10 6 15 8 9 8 11 10 16 12 13 14 15 16 17 -0.005123215 -457.672428396954 -1.09232 0.04139 -1.05093 0.27387 -0.16693 0.10693 -0.65862 -0.17309 -0.83172 1.34449 3.41741 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6273,-1.9402,-.9141;-1.1087,-2.0383,-.0804;-1.4587,-2.7518,-1.4022;-.8816,3.1723,.9935;.4208,-1.4821,1.3989;-1.3305,.6543,-2.5261;1.0712,1.3153,-.7592;1.8557,1.5396,-1.2687;1.5271,-.1757,1.458;1.411,.3202,.6173;.4569,.8533,-1.3867;1.1469,.4091,2.1214;-.2287,-2.2236,1.3722;-.8588,-2.0157,2.0688;.0431,3.0544,1.2235;.3989,2.5089,.5036;-.5945,.0489,-2.3928;-.9724,-.6865,-1.8515; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 280.2849737336 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 3.129e-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 0.013 sec Total time needed 0.017 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6273,-1.9402,-.9141;-1.1087,-2.0383,-.0804;-1.4587,-2.7518,-1.4022;-.8816,3.1723,.9935;.4208,-1.4821,1.3989;-1.3305,.6543,-2.5261;1.0712,1.3153,-.7592;1.8557,1.5396,-1.2687;1.5271,-.1757,1.458;1.411,.3202,.6173;.4569,.8533,-1.3867;1.1469,.4091,2.1214;-.2287,-2.2236,1.3722;-.8588,-2.0157,2.0688;.0431,3.0544,1.2235;.3989,2.5089,.5036;-.5945,.0489,-2.3928;-.9724,-.6865,-1.8515; 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 1359 GEPOL Volume 711.5302 GEPOL Surface-area 602.5878 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71003881 280.28497373 -737.99501255 -1188.99092910 450.99591656 -0.05760840 -912.61494416 454.90490535 2.00616642 29.999969386071 29.999969386071 59.999938772141 -30.076725832356 -2.676903123199 -32.753628955554 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2496 -530.0740 -530.0714 -530.0176 -530.0084 -529.6310 -30.4906 -30.1808 -30.1404 -29.7181 -29.5990 -29.5630 -16.0972 -15.9096 -15.8907 -15.8250 -15.7949 -15.5548 -13.2078 -13.0241 -12.2500 -12.1463 -11.7688 -11.3621 -10.1543 -10.0398 -9.9891 -9.9136 -9.8997 -9.6931 3.2434 4.2668 4.4453 5.2068 5.4366 5.6907 7.5055 8.2123 8.6927 9.1330 9.9571 10.1869 22.4574 22.8883 23.4940 23.6061 24.0261 24.1645 25.0311 25.5478 25.8723 26.0560 26.7224 26.8285 27.3013 27.7220 28.0536 28.2807 28.7917 29.9241 30.2453 31.3381 31.7373 32.4795 32.6064 33.1252 33.3743 33.8063 34.1256 34.7092 36.9660 37.2951 47.0463 47.5571 47.8509 48.2072 48.3237 48.4926 48.5154 48.6229 48.6946 48.7349 48.7488 48.8576 48.9338 49.0436 49.3194 49.4052 49.4822 50.0741 51.6181 51.9856 53.4670 53.9844 54.2468 55.4260 67.7507 68.3724 69.0298 69.1516 69.5307 69.7078 73.9331 74.4799 75.3212 75.4977 75.9848 76.6618 687.9612 688.5035 691.5730 694.9779 695.2704 695.9772 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.919714 0.462139 0.458528 0.445459 0.462398 0.459845 -0.904894 0.467916 -0.915629 0.466682 0.473963 0.455049 -0.918149 0.457439 -0.946388 0.448291 -0.917723 0.464787 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9197 0.5379 0.5415 0.5545 0.5376 0.5402 8.9049 0.5321 8.9156 0.5333 0.5260 0.5450 8.9181 0.5426 8.9464 0.5517 8.9177 0.5352 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 -0.9197 0.4621 0.4585 0.4455 0.4624 0.4598 -0.9049 0.4679 -0.9156 0.4667 0.4740 0.4550 -0.9181 0.4574 -0.9464 0.4483 -0.9177 0.4648 1.6217 0.8142 0.7734 0.7865 0.8136 0.7724 1.6790 0.7655 1.6289 0.8071 0.8020 0.7806 1.6238 0.7747 1.5257 0.8216 1.6283 0.8111 1.6217 0.8142 0.7734 0.7865 0.8136 0.7724 1.6790 0.7655 1.6289 0.8071 0.8020 0.7806 1.6238 0.7747 1.5257 0.8216 1.6283 0.8111 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6484 0.7748 0.1672 0.1662 0.7906 0.1634 0.6506 0.7735 0.7637 0.1457 0.6205 0.1088 0.6596 0.7725 0.1793 0.7756 0.7112 0.6442 0 1 0 2 0 17 1 12 3 14 4 8 4 12 5 16 6 7 6 9 6 10 6 15 8 9 8 11 10 16 12 13 14 15 16 17 -0.005122352 -457.672486995021 -1.08379 0.04256 -1.04123 0.27048 -0.17021 0.10026 -0.65512 -0.17206 -0.82718 1.33358 3.38969 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6265,-1.94,-.9181;-1.1074,-2.0381,-.0842;-1.4572,-2.7512,-1.4074;-.8812,3.1554,.9988;.4218,-1.4796,1.4006;-1.3328,.652,-2.5319;1.0638,1.3143,-.7528;1.8474,1.541,-1.2632;1.5357,-.1777,1.4695;1.4146,.3134,.628;.4458,.8606,-1.3832;1.1551,.4071,2.1336;-.23,-2.2192,1.37;-.8606,-2.0129,2.0659;.052,3.0646,1.2077;.4022,2.5105,.4891;-.5969,.0491,-2.3935;-.9753,-.687,-1.8534; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 280.2371374797 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 3.131e-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 0.011 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6265,-1.94,-.9181;-1.1074,-2.0381,-.0842;-1.4572,-2.7512,-1.4074;-.8812,3.1554,.9988;.4218,-1.4796,1.4006;-1.3328,.652,-2.5319;1.0638,1.3143,-.7528;1.8474,1.541,-1.2632;1.5357,-.1777,1.4695;1.4146,.3134,.628;.4458,.8606,-1.3832;1.1551,.4071,2.1336;-.23,-2.2192,1.37;-.8606,-2.0129,2.0659;.052,3.0646,1.2077;.4022,2.5105,.4891;-.5969,.0491,-2.3935;-.9753,-.687,-1.8534; 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 1357 GEPOL Volume 711.4680 GEPOL Surface-area 602.2182 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71005718 280.23713748 -737.94719466 -1188.89296499 450.94577033 -0.05782881 -912.61176934 454.90171215 2.00617352 29.999969413904 29.999969413904 59.999938827809 -30.076520404927 -2.676931021385 -32.753451426313 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2571 -530.0809 -530.0613 -530.0178 -530.0138 -529.6176 -30.4907 -30.1831 -30.1438 -29.7160 -29.5979 -29.5436 -16.0939 -15.9169 -15.8950 -15.8310 -15.7962 -15.5365 -13.2073 -13.0231 -12.2491 -12.1502 -11.7607 -11.3572 -10.1554 -10.0380 -9.9904 -9.9207 -9.9017 -9.6758 3.2444 4.2697 4.4461 5.2111 5.4384 5.6806 7.5004 8.2380 8.6875 9.1371 9.9325 10.1918 22.4751 22.8637 23.5031 23.6004 24.0242 24.1796 25.0252 25.5427 25.8642 26.0494 26.7010 26.8244 27.3214 27.7233 28.0566 28.2812 28.8005 29.8882 30.2524 31.3484 31.7444 32.4810 32.6140 33.1116 33.3653 33.8092 34.1172 34.6908 36.9767 37.2936 47.0643 47.5494 47.8555 48.2097 48.3235 48.4924 48.5176 48.6241 48.6886 48.7282 48.7535 48.8546 48.9300 49.0395 49.3299 49.4035 49.4838 50.0882 51.5942 51.9905 53.4749 53.9733 54.2443 55.3969 67.7034 68.4689 69.0338 69.1968 69.5014 69.6657 73.9454 74.4797 75.3164 75.4362 75.9508 76.6689 687.9504 688.4808 691.6414 694.9463 695.2707 695.9850 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.919733 0.462396 0.458647 0.445051 0.462284 0.459772 -0.904549 0.467978 -0.914581 0.466393 0.473969 0.455461 -0.917977 0.457582 -0.948234 0.448650 -0.918044 0.464934 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9197 0.5376 0.5414 0.5549 0.5377 0.5402 8.9045 0.5320 8.9146 0.5336 0.5260 0.5445 8.9180 0.5424 8.9482 0.5514 8.9180 0.5351 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 -0.9197 0.4624 0.4586 0.4451 0.4623 0.4598 -0.9045 0.4680 -0.9146 0.4664 0.4740 0.4555 -0.9180 0.4576 -0.9482 0.4486 -0.9180 0.4649 1.6218 0.8139 0.7733 0.7869 0.8136 0.7724 1.6801 0.7653 1.6302 0.8072 0.8021 0.7802 1.6239 0.7746 1.5236 0.8217 1.6280 0.8110 1.6218 0.8139 0.7733 0.7869 0.8136 0.7724 1.6801 0.7653 1.6302 0.8072 0.8021 0.7802 1.6239 0.7746 1.5236 0.8217 1.6280 0.8110 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.6481 0.7746 0.1677 0.1661 0.7909 0.1632 0.6510 0.7735 0.7636 0.1436 0.6204 0.1118 0.6617 0.7724 0.1796 0.7755 0.7085 0.6436 0 1 0 2 0 17 1 12 3 14 4 8 4 12 5 16 6 7 6 9 6 10 6 15 8 9 8 11 10 16 12 13 14 15 16 17 -0.005120924 -457.672470379845 -1.10195 0.04342 -1.05853 0.24055 -0.18316 0.05738 -0.64334 -0.16921 -0.81255 1.33567 3.39500 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6266,-1.94,-.92;-1.1073,-2.036,-.086;-1.4555,-2.7509,-1.4089;-.8818,3.1459,1.0017;.4223,-1.4795,1.4039;-1.3358,.6521,-2.5347;1.0605,1.3137,-.7507;1.8434,1.5438,-1.2605;1.5381,-.1783,1.473;1.4157,.3132,.6321;.446,.856,-1.3815;1.1603,.4065,2.1383;-.2313,-2.2171,1.3684;-.8624,-2.0128,2.0647;.0555,3.0678,1.2014;.4042,2.5138,.4823;-.5986,.0507,-2.3937;-.9764,-.6866,-1.8544; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 280.2417113268 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 3.125e-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 0.219 sec Total time needed 0.224 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6266,-1.94,-.92;-1.1073,-2.036,-.086;-1.4555,-2.7509,-1.4089;-.8818,3.1459,1.0017;.4223,-1.4795,1.4039;-1.3358,.6521,-2.5347;1.0605,1.3137,-.7507;1.8434,1.5438,-1.2605;1.5381,-.1783,1.473;1.4157,.3132,.6321;.446,.856,-1.3815;1.1603,.4065,2.1383;-.2313,-2.2171,1.3684;-.8624,-2.0128,2.0647;.0555,3.0678,1.2014;.4042,2.5138,.4823;-.5986,.0507,-2.3937;-.9764,-.6866,-1.8544; 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 1355 GEPOL Volume 711.5139 GEPOL Surface-area 602.2350 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71008331 280.24171133 -737.95179464 -1188.90356275 450.95176811 -0.05779334 -912.60886544 454.89878213 2.00618006 29.999968723917 29.999968723917 59.999937447834 -30.076284406769 -2.676943696771 -32.753228103539 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2574 -530.0829 -530.0608 -530.0178 -530.0159 -529.6014 -30.4907 -30.1840 -30.1436 -29.7147 -29.5971 -29.5344 -16.0953 -15.9166 -15.8968 -15.8317 -15.7963 -15.5284 -13.2078 -13.0233 -12.2480 -12.1506 -11.7568 -11.3531 -10.1555 -10.0391 -9.9906 -9.9211 -9.9021 -9.6671 3.2464 4.2714 4.4452 5.2106 5.4365 5.6755 7.5000 8.2505 8.6839 9.1463 9.9279 10.1988 22.4824 22.8532 23.5013 23.5975 24.0226 24.1919 25.0209 25.5443 25.8590 26.0444 26.6906 26.8267 27.3265 27.7140 28.0566 28.2813 28.8018 29.8846 30.2753 31.3469 31.7478 32.4796 32.6202 33.1078 33.3648 33.7966 34.1214 34.6816 36.9795 37.2862 47.0672 47.5485 47.8620 48.2100 48.3253 48.4925 48.5159 48.6271 48.6907 48.7257 48.7550 48.8508 48.9311 49.0353 49.3349 49.4015 49.4846 50.0947 51.6015 51.9952 53.4745 53.9692 54.2536 55.3832 67.7042 68.4900 69.0283 69.1890 69.4958 69.6699 73.9608 74.4941 75.3160 75.4370 75.9640 76.6689 687.9500 688.4771 691.6768 694.9336 695.2856 695.9882 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.919738 0.462459 0.458656 0.444797 0.462283 0.459795 -0.904567 0.467951 -0.914416 0.466326 0.474064 0.455518 -0.917938 0.457657 -0.948396 0.448651 -0.918127 0.465025 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9197 0.5375 0.5413 0.5552 0.5377 0.5402 8.9046 0.5320 8.9144 0.5337 0.5259 0.5445 8.9179 0.5423 8.9484 0.5513 8.9181 0.5350 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 -0.9197 0.4625 0.4587 0.4448 0.4623 0.4598 -0.9046 0.4680 -0.9144 0.4663 0.4741 0.4555 -0.9179 0.4577 -0.9484 0.4487 -0.9181 0.4650 1.6218 0.8138 0.7733 0.7871 0.8136 0.7724 1.6802 0.7653 1.6304 0.8072 0.8020 0.7801 1.6240 0.7745 1.5233 0.8219 1.6279 0.8109 1.6218 0.8138 0.7733 0.7871 0.8136 0.7724 1.6802 0.7653 1.6304 0.8072 0.8020 0.7801 1.6240 0.7745 1.5233 0.8219 1.6279 0.8109 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6480 0.7746 0.1678 0.1661 0.7911 0.1630 0.6511 0.7735 0.7637 0.1432 0.6201 0.1126 0.6622 0.7724 0.1797 0.7754 0.7080 0.6433 0 1 0 2 0 17 1 12 3 14 4 8 4 12 5 16 6 7 6 9 6 10 6 15 8 9 8 11 10 16 12 13 14 15 16 17 -0.005120476 -457.672482978472 -1.10081 0.04365 -1.05716 0.22626 -0.18657 0.03970 -0.63240 -0.16849 -0.80088 1.32687 3.37263 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6266,-1.94,-.92;-1.1073,-2.036,-.086;-1.4555,-2.7509,-1.4089;-.8818,3.1459,1.0017;.4223,-1.4795,1.4039;-1.3358,.6521,-2.5347;1.0605,1.3137,-.7507;1.8434,1.5438,-1.2605;1.5381,-.1783,1.473;1.4157,.3132,.6321;.446,.856,-1.3815;1.1603,.4065,2.1383;-.2313,-2.2171,1.3684;-.8624,-2.0128,2.0647;.0555,3.0678,1.2014;.4042,2.5138,.4823;-.5986,.0507,-2.3937;-.9764,-.6866,-1.8544; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 280.2417113268 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 3.125e-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 0.014 sec Total time needed 0.019 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.6266,-1.94,-.92;-1.1073,-2.036,-.086;-1.4555,-2.7509,-1.4089;-.8818,3.1459,1.0017;.4223,-1.4795,1.4039;-1.3358,.6521,-2.5347;1.0605,1.3137,-.7507;1.8434,1.5438,-1.2605;1.5381,-.1783,1.473;1.4157,.3132,.6321;.446,.856,-1.3815;1.1603,.4065,2.1383;-.2313,-2.2171,1.3684;-.8624,-2.0128,2.0647;.0555,3.0678,1.2014;.4042,2.5138,.4823;-.5986,.0507,-2.3937;-.9764,-.6866,-1.8544; 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 1355 GEPOL Volume 711.5139 GEPOL Surface-area 602.2350 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71009542 280.24171133 -737.95180674 -1188.90420123 450.95239449 -0.05779384 -912.60964888 454.89955346 2.00617838 29.999968724957 29.999968724957 59.999937449914 -30.076306612325 -2.676944468305 -32.753251080630 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2572 -530.0817 -530.0623 -530.0176 -530.0158 -529.6087 -30.4908 -30.1842 -30.1437 -29.7153 -29.5974 -29.5361 -16.0954 -15.9169 -15.8967 -15.8318 -15.7965 -15.5301 -13.2082 -13.0234 -12.2486 -12.1508 -11.7576 -11.3537 -10.1556 -10.0392 -9.9908 -9.9211 -9.9023 -9.6695 3.2463 4.2712 4.4451 5.2099 5.4363 5.6754 7.5000 8.2497 8.6840 9.1460 9.9280 10.1986 22.4824 22.8529 23.5011 23.5971 24.0224 24.1917 25.0206 25.5440 25.8584 26.0433 26.6895 26.8263 27.3259 27.7139 28.0563 28.2806 28.8015 29.8842 30.2751 31.3470 31.7476 32.4794 32.6201 33.1076 33.3647 33.7957 34.1212 34.6808 36.9795 37.2860 47.0665 47.5484 47.8618 48.2098 48.3252 48.4924 48.5158 48.6268 48.6906 48.7256 48.7538 48.8505 48.9309 49.0350 49.3335 49.4013 49.4844 50.0930 51.6012 51.9952 53.4743 53.9689 54.2534 55.3826 67.7043 68.4889 69.0280 69.1885 69.4957 69.6698 73.9601 74.4934 75.3158 75.4369 75.9638 76.6686 687.9486 688.4773 691.6722 694.9337 695.2854 695.9878 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.919731 0.462461 0.458658 0.444806 0.462276 0.459802 -0.904558 0.467949 -0.914389 0.466307 0.474068 0.455522 -0.917932 0.457656 -0.948494 0.448718 -0.918158 0.465040 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9197 0.5375 0.5413 0.5552 0.5377 0.5402 8.9046 0.5321 8.9144 0.5337 0.5259 0.5445 8.9179 0.5423 8.9485 0.5513 8.9182 0.5350 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 -0.9197 0.4625 0.4587 0.4448 0.4623 0.4598 -0.9046 0.4679 -0.9144 0.4663 0.4741 0.4555 -0.9179 0.4577 -0.9485 0.4487 -0.9182 0.4650 1.6219 0.8138 0.7733 0.7871 0.8136 0.7724 1.6803 0.7653 1.6304 0.8073 0.8020 0.7801 1.6240 0.7745 1.5232 0.8218 1.6278 0.8109 1.6219 0.8138 0.7733 0.7871 0.8136 0.7724 1.6803 0.7653 1.6304 0.8073 0.8020 0.7801 1.6240 0.7745 1.5232 0.8218 1.6278 0.8109 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6481 0.7746 0.1679 0.1660 0.7911 0.1630 0.6511 0.7735 0.7637 0.1432 0.6201 0.1126 0.6622 0.7724 0.1797 0.7754 0.7079 0.6433 0 1 0 2 0 17 1 12 3 14 4 8 4 12 5 16 6 7 6 9 6 10 6 15 8 9 8 11 10 16 12 13 14 15 16 17 -0.005120476 -457.672495083229 -1.10081 0.04374 -1.05707 0.22626 -0.18667 0.03959 -0.63240 -0.16859 -0.80098 1.32685 3.37260