Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.3476,.3609,-2.0473;-.9062,1.1555,-2.3774;-.619,-.1836,-1.6769;1.1463,1.8002,.5051;-1.1218,-1.3141,1.4199;-1.6051,-.5004,1.1727;-2.1994,1.0387,.422;-1.9801,.8483,-.5212;-1.6885,-2.0325,1.1175;-3.1273,1.2924,.4403;1.8232,1.3965,-.0858;2.5677,1.1899,.4942;2.6158,-2.9591,-.6956;1.9393,-2.2567,-.6968;2.493,-3.4073,-1.5358;.652,-.9779,-.6903;1.1179,-.1397,-.4593;.0866,-1.168,.0893;-.1161,2.4149,1.5656;.0382,1.8989,2.3675;-.9124,2.005,1.1698; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 376.7139369045 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 3.479e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.013 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.3476,.3609,-2.0473;-.9062,1.1555,-2.3774;-.619,-.1836,-1.6769;1.1463,1.8002,.5051;-1.1218,-1.3141,1.4199;-1.6051,-.5004,1.1727;-2.1994,1.0387,.422;-1.9801,.8483,-.5212;-1.6885,-2.0325,1.1175;-3.1273,1.2924,.4403;1.8232,1.3965,-.0858;2.5677,1.1899,.4942;2.6158,-2.9591,-.6956;1.9393,-2.2567,-.6968;2.493,-3.4073,-1.5358;.652,-.9779,-.6903;1.1179,-.1397,-.4593;.0866,-1.168,.0893;-.1161,2.4149,1.5656;.0382,1.8989,2.3675;-.9124,2.005,1.1698; 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 1560 GEPOL Volume 825.7206 GEPOL Surface-area 684.6459 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00183270 376.71393690 -910.71576960 -1486.18605177 575.47028217 -0.06948616 -1064.65980960 530.65797690 2.00630134 34.999967686649 34.999967686649 69.999935373297 -35.078274500302 -3.123682034723 -38.201956535025 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3813 -530.1770 -530.1291 -530.1169 -530.0692 -530.0121 -529.4784 -30.5813 -30.1960 -30.1560 -30.0482 -29.7268 -29.6403 -29.3724 -16.3351 -15.9155 -15.8490 -15.8209 -15.7810 -15.7715 -15.4108 -13.1449 -12.9631 -12.4203 -12.3123 -12.2130 -11.7510 -11.5268 -10.2524 -10.1017 -10.0445 -10.0146 -9.9088 -9.7967 -9.5863 2.9360 4.4342 4.5521 4.7329 5.0933 5.4873 6.5708 7.8123 8.1322 8.5024 8.9037 9.4030 9.4527 9.7931 22.4435 22.5815 23.2697 23.6902 23.9459 24.1352 24.5325 25.1333 25.6021 25.9728 26.3809 26.7847 27.0243 27.0795 27.3146 27.7088 27.8314 28.1795 28.3827 29.3413 30.3566 30.5762 31.2693 31.4490 31.7057 32.2214 32.5017 33.3023 33.6145 34.1062 34.4612 35.2988 36.4515 38.0834 39.4267 46.7297 47.4109 48.0718 48.1704 48.2607 48.3436 48.4169 48.4801 48.5188 48.6750 48.7013 48.7320 48.7603 48.9527 49.0214 49.1960 49.2945 49.3158 49.3556 49.9974 50.1817 51.1659 53.0392 53.3982 53.7172 53.9148 54.7698 55.6390 67.6128 67.9267 68.1838 68.8762 69.2320 69.7165 71.4130 73.3328 73.6685 73.9391 74.5488 74.7614 75.2270 75.5778 687.1003 688.6067 691.7415 692.5670 694.5258 694.9131 696.7282 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.907344 0.461002 0.458983 0.458075 -0.908152 0.460597 -0.897192 0.468784 0.459927 0.472506 -0.913192 0.459353 -0.955557 0.445625 0.441951 -0.934016 0.459840 0.454280 -0.910291 0.459299 0.465522 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9073 0.5390 0.5410 0.5419 8.9082 0.5394 8.8972 0.5312 0.5401 0.5275 8.9132 0.5406 8.9556 0.5544 0.5580 8.9340 0.5402 0.5457 8.9103 0.5407 0.5345 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9073 0.4610 0.4590 0.4581 -0.9082 0.4606 -0.8972 0.4688 0.4599 0.4725 -0.9132 0.4594 -0.9556 0.4456 0.4420 -0.9340 0.4598 0.4543 -0.9103 0.4593 0.4655 1.6388 0.7722 0.8148 0.8173 1.6330 0.8097 1.6905 0.8053 0.7730 0.7625 1.6283 0.7732 1.5099 0.8275 0.7894 1.6527 0.8152 0.8191 1.6348 0.7735 0.8058 1.6388 0.7722 0.8148 0.8173 1.6330 0.8097 1.6905 0.8053 0.7730 0.7625 1.6283 0.7732 1.5099 0.8275 0.7894 1.6527 0.8152 0.8191 1.6348 0.7735 0.8058 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7728 0.6664 0.1684 0.1483 0.6598 0.1570 0.6802 0.7745 0.1506 0.1267 0.6334 0.7599 0.1319 0.7741 0.1636 0.7001 0.7933 0.1295 0.6484 0.6670 0.7742 0.6735 0 1 0 2 0 7 2 15 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 20 10 11 10 16 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006961872 -533.954117814404 -1.71619 -0.49630 -2.21249 0.48466 0.43876 0.92342 0.25978 0.12606 0.38585 2.42831 6.17227 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.3472,.3618,-2.0454;-.9098,1.1535,-2.3765;-.6164,-.1806,-1.677;1.152,1.7959,.5097;-1.1237,-1.316,1.4196;-1.6071,-.504,1.17;-2.1998,1.0366,.4234;-1.9804,.8484,-.5205;-1.6892,-2.0333,1.1167;-3.1277,1.2904,.443;1.8282,1.3971,-.0828;2.5671,1.1882,.4973;2.6182,-2.9535,-.6985;1.9309,-2.2617,-.6974;2.4928,-3.4072,-1.5352;.6524,-.9759,-.6885;1.1185,-.1365,-.4619;.0881,-1.1636,.0923;-.1152,2.4129,1.5575;.0372,1.9099,2.3644;-.9122,1.9996,1.1673; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 376.8841906259 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 3.475e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.3472,.3618,-2.0454;-.9098,1.1535,-2.3765;-.6164,-.1806,-1.677;1.152,1.7959,.5097;-1.1237,-1.316,1.4196;-1.6071,-.504,1.17;-2.1998,1.0366,.4234;-1.9804,.8484,-.5205;-1.6892,-2.0333,1.1167;-3.1277,1.2904,.443;1.8282,1.3971,-.0828;2.5671,1.1882,.4973;2.6182,-2.9535,-.6985;1.9309,-2.2617,-.6974;2.4928,-3.4072,-1.5352;.6524,-.9759,-.6885;1.1185,-.1365,-.4619;.0881,-1.1636,.0923;-.1152,2.4129,1.5575;.0372,1.9099,2.3644;-.9122,1.9996,1.1673; 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 1555 GEPOL Volume 825.2354 GEPOL Surface-area 684.0995 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00194666 376.88419063 -910.88613729 -1486.51620389 575.63006660 -0.06944528 -1064.69589907 530.69395241 2.00623334 34.999967466451 34.999967466451 69.999934932903 -35.082511692905 -3.124055866187 -38.206567559092 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3822 -530.1819 -530.1286 -530.1167 -530.0729 -530.0146 -529.4771 -30.5949 -30.2239 -30.1687 -30.0723 -29.7485 -29.6542 -29.3783 -16.3436 -15.9374 -15.8705 -15.8297 -15.8027 -15.7814 -15.4065 -13.1502 -12.9719 -12.4325 -12.3206 -12.2289 -11.7539 -11.5328 -10.2541 -10.1124 -10.0502 -10.0220 -9.9184 -9.8017 -9.5862 2.9479 4.4473 4.5680 4.7516 5.1000 5.5103 6.5821 7.8340 8.1551 8.5130 8.9175 9.4137 9.4645 9.8004 22.4484 22.5694 23.2819 23.6872 23.9411 24.1445 24.5210 25.1416 25.6259 25.9874 26.4049 26.7911 27.0307 27.1000 27.3189 27.7197 27.8466 28.1750 28.3894 29.3569 30.3636 30.5864 31.2986 31.4642 31.7247 32.2518 32.5157 33.3079 33.6322 34.1262 34.4618 35.2688 36.4575 38.0906 39.4164 46.7339 47.4112 48.0623 48.1590 48.2413 48.3360 48.4115 48.4702 48.5118 48.6676 48.6911 48.7164 48.7511 48.9452 49.0145 49.1817 49.2874 49.3194 49.3424 49.9909 50.1789 51.1690 53.0408 53.4128 53.6973 53.9095 54.7707 55.6441 67.7394 68.0192 68.2592 68.9177 69.3690 69.7245 71.4418 73.3529 73.7042 73.9775 74.6192 74.7485 75.3065 75.6241 687.1128 688.6336 691.7520 692.5778 694.5740 694.9267 696.7266 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.907528 0.461024 0.459166 0.458378 -0.908308 0.460645 -0.897104 0.469068 0.459850 0.472584 -0.913666 0.459220 -0.955602 0.445662 0.441868 -0.933931 0.459967 0.454364 -0.910681 0.459298 0.465725 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9075 0.5390 0.5408 0.5416 8.9083 0.5394 8.8971 0.5309 0.5402 0.5274 8.9137 0.5408 8.9556 0.5543 0.5581 8.9339 0.5400 0.5456 8.9107 0.5407 0.5343 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9075 0.4610 0.4592 0.4584 -0.9083 0.4606 -0.8971 0.4691 0.4598 0.4726 -0.9137 0.4592 -0.9556 0.4457 0.4419 -0.9339 0.4600 0.4544 -0.9107 0.4593 0.4657 1.6386 0.7721 0.8146 0.8171 1.6328 0.8097 1.6909 0.8049 0.7730 0.7624 1.6278 0.7732 1.5099 0.8274 0.7895 1.6528 0.8151 0.8190 1.6343 0.7733 0.8057 1.6386 0.7721 0.8146 0.8171 1.6328 0.8097 1.6909 0.8049 0.7730 0.7624 1.6278 0.7732 1.5099 0.8274 0.7895 1.6528 0.8151 0.8190 1.6343 0.7733 0.8057 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.7728 0.6664 0.1682 0.1483 0.6596 0.1572 0.6801 0.7746 0.1505 0.1269 0.6332 0.7598 0.1324 0.7743 0.1633 0.7000 0.7934 0.1297 0.6485 0.6670 0.7742 0.6729 0 1 0 2 0 7 2 15 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 20 10 11 10 16 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006964078 -533.954239650475 -1.73307 -0.49865 -2.23172 0.47712 0.43749 0.91460 0.26733 0.12584 0.39318 2.44370 6.21140 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.3482,.3632,-2.0439;-.9107,1.1535,-2.3739;-.6187,-.1799,-1.6747;1.1559,1.7986,.506;-1.1243,-1.3188,1.4183;-1.6083,-.5068,1.171;-2.1997,1.0339,.4256;-1.9823,.844,-.5187;-1.691,-2.0346,1.1156;-3.1278,1.2873,.4475;1.8356,1.397,-.08;2.5678,1.1895,.5071;2.6085,-2.9592,-.6943;1.9315,-2.2575,-.6997;2.4935,-3.4004,-1.5392;.6542,-.9719,-.6883;1.1204,-.135,-.4536;.0866,-1.1656,.0884;-.1142,2.4131,1.5496;.0375,1.9136,2.3573;-.9095,1.9979,1.1577; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 376.9728871001 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 3.470e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.3482,.3632,-2.0439;-.9107,1.1535,-2.3739;-.6187,-.1799,-1.6747;1.1559,1.7986,.506;-1.1243,-1.3188,1.4183;-1.6083,-.5068,1.171;-2.1997,1.0339,.4256;-1.9823,.844,-.5187;-1.691,-2.0346,1.1156;-3.1278,1.2873,.4475;1.8356,1.397,-.08;2.5678,1.1895,.5071;2.6085,-2.9592,-.6943;1.9315,-2.2575,-.6997;2.4935,-3.4004,-1.5392;.6542,-.9719,-.6883;1.1204,-.135,-.4536;.0866,-1.1656,.0884;-.1142,2.4131,1.5496;.0375,1.9136,2.3573;-.9095,1.9979,1.1577; 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 1556 GEPOL Volume 825.0892 GEPOL Surface-area 683.8629 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00196250 376.97288710 -910.97484960 -1486.67865920 575.70380960 -0.06949947 -1064.70145800 530.69949550 2.00622286 34.999968495969 34.999968495969 69.999936991937 -35.083591355077 -3.124202540030 -38.207793895106 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3840 -530.1729 -530.1170 -530.1107 -530.0608 -530.0139 -529.4773 -30.5985 -30.2286 -30.1705 -30.0764 -29.7500 -29.6578 -29.3802 -16.3491 -15.9479 -15.8723 -15.8307 -15.8052 -15.7825 -15.4034 -13.1530 -12.9719 -12.4331 -12.3219 -12.2331 -11.7527 -11.5324 -10.2557 -10.1120 -10.0480 -10.0199 -9.9160 -9.8021 -9.5861 2.9534 4.4529 4.5765 4.7614 5.1035 5.5246 6.5886 7.8459 8.1589 8.5201 8.9285 9.4108 9.4740 9.8122 22.4426 22.5807 23.2799 23.6848 23.9347 24.1561 24.5114 25.1452 25.6366 25.9983 26.3966 26.7991 27.0342 27.1134 27.3206 27.7207 27.8571 28.1707 28.4083 29.3690 30.3736 30.5929 31.3139 31.4707 31.7370 32.2629 32.5301 33.3248 33.6265 34.1366 34.4692 35.2614 36.4724 38.0895 39.4344 46.7477 47.4183 48.0598 48.1615 48.2366 48.3341 48.4105 48.4641 48.5147 48.6631 48.6910 48.7146 48.7477 48.9502 49.0106 49.1808 49.2877 49.3210 49.3463 49.9968 50.1762 51.1611 53.0391 53.4093 53.7045 53.9110 54.7689 55.6329 67.7672 68.0423 68.2836 68.9303 69.4146 69.7347 71.4498 73.3892 73.7550 74.0229 74.6319 74.7739 75.3323 75.5883 687.1225 688.6515 691.7685 692.5871 694.5867 694.9457 696.7320 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.907370 0.461087 0.459160 0.458348 -0.908258 0.460572 -0.897156 0.469169 0.459759 0.472672 -0.913470 0.459116 -0.955628 0.445661 0.441841 -0.933925 0.459913 0.454412 -0.910874 0.459252 0.465720 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9074 0.5389 0.5408 0.5417 8.9083 0.5394 8.8972 0.5308 0.5402 0.5273 8.9135 0.5409 8.9556 0.5543 0.5582 8.9339 0.5401 0.5456 8.9109 0.5407 0.5343 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9074 0.4611 0.4592 0.4583 -0.9083 0.4606 -0.8972 0.4692 0.4598 0.4727 -0.9135 0.4591 -0.9556 0.4457 0.4418 -0.9339 0.4599 0.4544 -0.9109 0.4593 0.4657 1.6389 0.7720 0.8146 0.8172 1.6328 0.8098 1.6911 0.8048 0.7731 0.7624 1.6282 0.7733 1.5099 0.8274 0.7895 1.6527 0.8152 0.8190 1.6341 0.7734 0.8059 1.6389 0.7720 0.8146 0.8172 1.6328 0.8098 1.6911 0.8048 0.7731 0.7624 1.6282 0.7733 1.5099 0.8274 0.7895 1.6527 0.8152 0.8190 1.6341 0.7734 0.8059 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.7727 0.6665 0.1684 0.1482 0.6596 0.1574 0.6802 0.7747 0.1503 0.1270 0.6328 0.7596 0.1329 0.7745 0.1636 0.7000 0.7935 0.1298 0.6484 0.6671 0.7742 0.6725 0 1 0 2 0 7 2 15 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 20 10 11 10 16 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006966612 -533.954244710564 -1.73039 -0.49754 -2.22794 0.49132 0.43848 0.92980 0.26333 0.12439 0.38772 2.44511 6.21497 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.3486,.3631,-2.0427;-.9126,1.1542,-2.3736;-.6181,-.1789,-1.674;1.1582,1.7983,.5064;-1.1258,-1.3209,1.4183;-1.6094,-.5086,1.1707;-2.2003,1.0321,.4264;-1.9825,.8439,-.5182;-1.692,-2.0363,1.1135;-3.1281,1.2861,.4486;1.839,1.3963,-.0782;2.5697,1.1883,.5109;2.6113,-2.9551,-.6974;1.9297,-2.2577,-.698;2.4887,-3.4013,-1.5386;.6541,-.9712,-.6872;1.1223,-.1347,-.4553;.088,-1.1629,.091;-.1144,2.4133,1.545;.0378,1.9175,2.355;-.9099,1.9965,1.1549; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 376.9829198673 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 3.469e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.3486,.3631,-2.0427;-.9126,1.1542,-2.3736;-.6181,-.1789,-1.674;1.1582,1.7983,.5064;-1.1258,-1.3209,1.4183;-1.6094,-.5086,1.1707;-2.2003,1.0321,.4264;-1.9825,.8439,-.5182;-1.692,-2.0363,1.1135;-3.1281,1.2861,.4486;1.839,1.3963,-.0782;2.5697,1.1883,.5109;2.6113,-2.9551,-.6974;1.9297,-2.2577,-.698;2.4887,-3.4013,-1.5386;.6541,-.9712,-.6872;1.1223,-.1347,-.4553;.088,-1.1629,.091;-.1144,2.4133,1.545;.0378,1.9175,2.355;-.9099,1.9965,1.1549; 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 1554 GEPOL Volume 825.0380 GEPOL Surface-area 683.7642 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00193544 376.98291987 -910.98485530 -1486.69968877 575.71483347 -0.06951501 -1064.69899396 530.69705852 2.00622743 34.999968803066 34.999968803066 69.999937606131 -35.083486907077 -3.124217451163 -38.207704358240 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3854 -530.1687 -530.1121 -530.1078 -530.0556 -530.0156 -529.4765 -30.5979 -30.2248 -30.1692 -30.0733 -29.7458 -29.6565 -29.3795 -16.3504 -15.9458 -15.8693 -15.8305 -15.8033 -15.7822 -15.4021 -13.1517 -12.9706 -12.4310 -12.3222 -12.2309 -11.7515 -11.5308 -10.2557 -10.1107 -10.0463 -10.0179 -9.9119 -9.8018 -9.5859 2.9548 4.4523 4.5772 4.7624 5.1040 5.5241 6.5877 7.8492 8.1621 8.5207 8.9321 9.4137 9.4786 9.8112 22.4461 22.5787 23.2861 23.6820 23.9356 24.1589 24.5062 25.1444 25.6355 25.9976 26.4014 26.7991 27.0356 27.1121 27.3189 27.7111 27.8598 28.1674 28.4110 29.3739 30.3774 30.5952 31.3180 31.4685 31.7402 32.2649 32.5280 33.3228 33.6335 34.1370 34.4685 35.2648 36.4711 38.0891 39.4240 46.7470 47.4232 48.0607 48.1668 48.2395 48.3329 48.4102 48.4639 48.5171 48.6651 48.6928 48.7135 48.7496 48.9520 49.0103 49.1813 49.2897 49.3220 49.3468 50.0006 50.1767 51.1678 53.0375 53.4159 53.6992 53.9087 54.7681 55.6373 67.7735 68.0465 68.2856 68.9340 69.4164 69.7356 71.4495 73.3831 73.7580 74.0195 74.6413 74.7712 75.3451 75.6031 687.1242 688.6579 691.7734 692.5911 694.6013 694.9523 696.7300 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.907320 0.461134 0.459174 0.458334 -0.908289 0.460580 -0.897157 0.469195 0.459737 0.472700 -0.913532 0.459112 -0.955643 0.445642 0.441831 -0.933870 0.459887 0.454407 -0.910919 0.459264 0.465733 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9073 0.5389 0.5408 0.5417 8.9083 0.5394 8.8972 0.5308 0.5403 0.5273 8.9135 0.5409 8.9556 0.5544 0.5582 8.9339 0.5401 0.5456 8.9109 0.5407 0.5343 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9073 0.4611 0.4592 0.4583 -0.9083 0.4606 -0.8972 0.4692 0.4597 0.4727 -0.9135 0.4591 -0.9556 0.4456 0.4418 -0.9339 0.4599 0.4544 -0.9109 0.4593 0.4657 1.6390 0.7720 0.8146 0.8172 1.6328 0.8098 1.6911 0.8048 0.7731 0.7623 1.6282 0.7733 1.5099 0.8274 0.7895 1.6528 0.8153 0.8190 1.6341 0.7733 0.8059 1.6390 0.7720 0.8146 0.8172 1.6328 0.8098 1.6911 0.8048 0.7731 0.7623 1.6282 0.7733 1.5099 0.8274 0.7895 1.6528 0.8153 0.8190 1.6341 0.7733 0.8059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7727 0.6665 0.1686 0.1481 0.6595 0.1575 0.6802 0.7747 0.1503 0.1270 0.6326 0.7596 0.1331 0.7745 0.1636 0.6999 0.7935 0.1299 0.6484 0.6671 0.7742 0.6723 0 1 0 2 0 7 2 15 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 20 10 11 10 16 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006966554 -533.954203483136 -1.73883 -0.49916 -2.23799 0.49023 0.43781 0.92804 0.27075 0.12455 0.39530 2.45481 6.23964 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.35,.3625,-2.0398;-.9183,1.1563,-2.3729;-.6158,-.1762,-1.6733;1.1643,1.7957,.5109;-1.1279,-1.325,1.4178;-1.6115,-.5129,1.1688;-2.2016,1.0287,.4278;-1.9841,.8432,-.5175;-1.6934,-2.0413,1.1123;-3.1292,1.2835,.4512;1.846,1.3959,-.0746;2.5764,1.1846,.5153;2.6042,-2.9571,-.6948;1.922,-2.26,-.699;2.4947,-3.395,-1.5425;.6543,-.969,-.6851;1.1246,-.1321,-.4582;.0909,-1.1582,.0955;-.115,2.415,1.534;.0386,1.9286,2.3507;-.9124,1.9947,1.1511; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 377.0006431919 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 3.464e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.35,.3625,-2.0398;-.9183,1.1563,-2.3729;-.6158,-.1762,-1.6733;1.1643,1.7957,.5109;-1.1279,-1.325,1.4178;-1.6115,-.5129,1.1688;-2.2016,1.0287,.4278;-1.9841,.8432,-.5175;-1.6934,-2.0413,1.1123;-3.1292,1.2835,.4512;1.846,1.3959,-.0746;2.5764,1.1846,.5153;2.6042,-2.9571,-.6948;1.922,-2.26,-.699;2.4947,-3.395,-1.5425;.6543,-.969,-.6851;1.1246,-.1321,-.4582;.0909,-1.1582,.0955;-.115,2.415,1.534;.0386,1.9286,2.3507;-.9124,1.9947,1.1511; 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 1555 GEPOL Volume 825.1988 GEPOL Surface-area 683.8157 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00204207 377.00064319 -911.00268527 -1486.75231124 575.74962597 -0.06956593 -1064.69024960 530.68820752 2.00624441 34.999970147497 34.999970147497 69.999940294993 -35.082357040879 -3.124213544185 -38.206570585064 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3840 -530.1739 -530.1146 -530.1078 -530.0551 -530.0171 -529.4736 -30.5964 -30.2177 -30.1665 -30.0676 -29.7378 -29.6522 -29.3749 -16.3512 -15.9387 -15.8657 -15.8292 -15.8026 -15.7812 -15.3986 -13.1493 -12.9673 -12.4289 -12.3211 -12.2262 -11.7484 -11.5275 -10.2546 -10.1113 -10.0450 -10.0165 -9.9080 -9.8020 -9.5830 2.9566 4.4487 4.5738 4.7593 5.1016 5.5145 6.5832 7.8541 8.1673 8.5183 8.9396 9.4175 9.4867 9.8139 22.4518 22.5737 23.2964 23.6787 23.9287 24.1697 24.5020 25.1375 25.6264 25.9930 26.4011 26.7960 27.0323 27.1082 27.3206 27.7024 27.8577 28.1570 28.4071 29.3758 30.3853 30.6031 31.3172 31.4616 31.7484 32.2693 32.5168 33.3041 33.6337 34.1380 34.4663 35.2347 36.4612 38.0855 39.3995 46.7425 47.4241 48.0634 48.1739 48.2445 48.3342 48.4113 48.4655 48.5212 48.6677 48.6956 48.7140 48.7542 48.9551 49.0126 49.1781 49.2920 49.3260 49.3473 50.0081 50.1796 51.1807 53.0334 53.4278 53.6820 53.9026 54.7589 55.6407 67.7876 68.0461 68.2845 68.9527 69.4109 69.7422 71.4515 73.3529 73.7317 73.9880 74.6580 74.7708 75.3896 75.6244 687.1242 688.6595 691.7816 692.5899 694.6312 694.9663 696.7302 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.907298 0.461282 0.459297 0.458447 -0.908406 0.460619 -0.897175 0.469363 0.459670 0.472737 -0.913817 0.458991 -0.955844 0.445748 0.441727 -0.933818 0.459965 0.454408 -0.911017 0.459364 0.465757 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9073 0.5387 0.5407 0.5416 8.9084 0.5394 8.8972 0.5306 0.5403 0.5273 8.9138 0.5410 8.9558 0.5543 0.5583 8.9338 0.5400 0.5456 8.9110 0.5406 0.5342 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9073 0.4613 0.4593 0.4584 -0.9084 0.4606 -0.8972 0.4694 0.4597 0.4727 -0.9138 0.4590 -0.9558 0.4457 0.4417 -0.9338 0.4600 0.4544 -0.9110 0.4594 0.4658 1.6392 0.7719 0.8144 0.8170 1.6325 0.8097 1.6913 0.8046 0.7732 0.7623 1.6278 0.7735 1.5096 0.8273 0.7896 1.6528 0.8153 0.8190 1.6340 0.7732 0.8059 1.6392 0.7719 0.8144 0.8170 1.6325 0.8097 1.6913 0.8046 0.7732 0.7623 1.6278 0.7735 1.5096 0.8273 0.7896 1.6528 0.8153 0.8190 1.6340 0.7732 0.8059 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7726 0.6664 0.1689 0.1480 0.6588 0.1579 0.6800 0.7748 0.1503 0.1272 0.6321 0.7596 0.1336 0.7747 0.1638 0.6995 0.7936 0.1302 0.6482 0.6671 0.7741 0.6718 0 1 0 2 0 7 2 15 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 20 10 11 10 16 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006964324 -533.954265741218 -1.72551 -0.50133 -2.22684 0.50707 0.43927 0.94634 0.26818 0.12276 0.39094 2.45096 6.22984 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.351,.3637,-2.0386;-.9192,1.1576,-2.3709;-.6171,-.1753,-1.6717;1.1667,1.7974,.5074;-1.1284,-1.3275,1.4165;-1.6133,-.5159,1.1684;-2.202,1.0266,.429;-1.9863,.8394,-.5164;-1.6931,-2.0444,1.1112;-3.1294,1.2818,.454;1.8525,1.3947,-.0719;2.5782,1.1832,.5238;2.6048,-2.9544,-.6976;1.9206,-2.2591,-.6975;2.4901,-3.3942,-1.5433;.6557,-.9663,-.6852;1.1256,-.1314,-.4508;.0889,-1.1609,.0917;-.1139,2.4169,1.527;.0387,1.9359,2.3469;-.911,1.9941,1.1456; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 376.9978172620 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 3.460e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.005 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.351,.3637,-2.0386;-.9192,1.1576,-2.3709;-.6171,-.1753,-1.6717;1.1667,1.7974,.5074;-1.1284,-1.3275,1.4165;-1.6133,-.5159,1.1684;-2.202,1.0266,.429;-1.9863,.8394,-.5164;-1.6931,-2.0444,1.1112;-3.1294,1.2818,.454;1.8525,1.3947,-.0719;2.5782,1.1832,.5238;2.6048,-2.9544,-.6976;1.9206,-2.2591,-.6975;2.4901,-3.3942,-1.5433;.6557,-.9663,-.6852;1.1256,-.1314,-.4508;.0889,-1.1609,.0917;-.1139,2.4169,1.527;.0387,1.9359,2.3469;-.911,1.9941,1.1456; 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 1555 GEPOL Volume 825.1960 GEPOL Surface-area 683.7839 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00205351 376.99781726 -910.99987077 -1486.74804292 575.74817214 -0.06962384 -1064.69186982 530.68981631 2.00624138 34.999970860158 34.999970860158 69.999941720316 -35.082417011513 -3.124236441194 -38.206653452708 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3829 -530.1808 -530.1182 -530.1079 -530.0565 -530.0181 -529.4766 -30.5974 -30.2178 -30.1669 -30.0688 -29.7374 -29.6530 -29.3755 -16.3534 -15.9433 -15.8668 -15.8296 -15.8032 -15.7811 -15.4004 -13.1505 -12.9657 -12.4312 -12.3217 -12.2255 -11.7485 -11.5274 -10.2551 -10.1129 -10.0451 -10.0169 -9.9082 -9.8034 -9.5841 2.9569 4.4476 4.5731 4.7602 5.1020 5.5150 6.5826 7.8549 8.1642 8.5186 8.9432 9.4148 9.4902 9.8149 22.4486 22.5843 23.2933 23.6767 23.9343 24.1724 24.4915 25.1322 25.6227 25.9929 26.4063 26.7948 27.0321 27.1041 27.3139 27.6923 27.8620 28.1489 28.4147 29.3788 30.3903 30.6057 31.3190 31.4558 31.7496 32.2661 32.5202 33.3044 33.6295 34.1362 34.4646 35.2424 36.4654 38.0720 39.4174 46.7466 47.4278 48.0630 48.1749 48.2443 48.3335 48.4136 48.4640 48.5234 48.6647 48.6952 48.7105 48.7529 48.9581 49.0123 49.1767 49.2923 49.3253 49.3498 50.0112 50.1795 51.1744 53.0317 53.4198 53.6785 53.9040 54.7606 55.6262 67.7798 68.0422 68.2893 68.9552 69.4144 69.7537 71.4484 73.3678 73.7452 74.0070 74.6535 74.7717 75.3875 75.6001 687.1230 688.6592 691.7859 692.5889 694.6243 694.9765 696.7320 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.907335 0.461328 0.459375 0.458478 -0.908465 0.460607 -0.897176 0.469425 0.459654 0.472734 -0.913934 0.459025 -0.955924 0.445741 0.441743 -0.933773 0.459988 0.454444 -0.911109 0.459349 0.465823 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9073 0.5387 0.5406 0.5415 8.9085 0.5394 8.8972 0.5306 0.5403 0.5273 8.9139 0.5410 8.9559 0.5543 0.5583 8.9338 0.5400 0.5456 8.9111 0.5407 0.5342 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9073 0.4613 0.4594 0.4585 -0.9085 0.4606 -0.8972 0.4694 0.4597 0.4727 -0.9139 0.4590 -0.9559 0.4457 0.4417 -0.9338 0.4600 0.4544 -0.9111 0.4593 0.4658 1.6392 0.7718 0.8143 0.8170 1.6324 0.8097 1.6914 0.8045 0.7732 0.7623 1.6277 0.7735 1.5095 0.8273 0.7896 1.6529 0.8153 0.8189 1.6339 0.7732 0.8059 1.6392 0.7718 0.8143 0.8170 1.6324 0.8097 1.6914 0.8045 0.7732 0.7623 1.6277 0.7735 1.5095 0.8273 0.7896 1.6529 0.8153 0.8189 1.6339 0.7732 0.8059 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7725 0.6663 0.1691 0.1480 0.6587 0.1580 0.6799 0.7748 0.1502 0.1273 0.6318 0.7596 0.1338 0.7746 0.1639 0.6994 0.7936 0.1303 0.6481 0.6671 0.7741 0.6716 0 1 0 2 0 7 2 15 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 20 10 11 10 16 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006963829 -533.954267863107 -1.74474 -0.50259 -2.24733 0.50037 0.43905 0.93942 0.28304 0.12316 0.40620 2.46941 6.27675 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.351,.3637,-2.0386;-.9192,1.1576,-2.3709;-.6171,-.1753,-1.6717;1.1667,1.7974,.5074;-1.1284,-1.3275,1.4165;-1.6133,-.5159,1.1684;-2.202,1.0266,.429;-1.9863,.8394,-.5164;-1.6931,-2.0444,1.1112;-3.1294,1.2818,.454;1.8525,1.3947,-.0719;2.5782,1.1832,.5238;2.6048,-2.9544,-.6976;1.9206,-2.2591,-.6975;2.4901,-3.3942,-1.5433;.6557,-.9663,-.6852;1.1256,-.1314,-.4508;.0889,-1.1609,.0917;-.1139,2.4169,1.527;.0387,1.9359,2.3469;-.911,1.9941,1.1456; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 376.9978172620 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 3.460e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.016 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.351,.3637,-2.0386;-.9192,1.1576,-2.3709;-.6171,-.1753,-1.6717;1.1667,1.7974,.5074;-1.1284,-1.3275,1.4165;-1.6133,-.5159,1.1684;-2.202,1.0266,.429;-1.9863,.8394,-.5164;-1.6931,-2.0444,1.1112;-3.1294,1.2818,.454;1.8525,1.3947,-.0719;2.5782,1.1832,.5238;2.6048,-2.9544,-.6976;1.9206,-2.2591,-.6975;2.4901,-3.3942,-1.5433;.6557,-.9663,-.6852;1.1256,-.1314,-.4508;.0889,-1.1609,.0917;-.1139,2.4169,1.527;.0387,1.9359,2.3469;-.911,1.9941,1.1456; 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 1555 GEPOL Volume 825.1960 GEPOL Surface-area 683.7839 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00204236 376.99781726 -910.99985962 -1486.74744815 575.74758852 -0.06963085 -1064.69116017 530.68911781 2.00624268 34.999970861930 34.999970861930 69.999941723860 -35.082466896612 -3.124240529400 -38.206707426013 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3863 -530.1738 -530.1153 -530.1079 -530.0568 -530.0184 -529.4716 -30.5975 -30.2178 -30.1667 -30.0679 -29.7372 -29.6522 -29.3744 -16.3540 -15.9425 -15.8667 -15.8297 -15.8029 -15.7809 -15.3990 -13.1506 -12.9655 -12.4296 -12.3214 -12.2255 -11.7477 -11.5267 -10.2560 -10.1114 -10.0448 -10.0164 -9.9082 -9.8029 -9.5822 2.9569 4.4473 4.5735 4.7606 5.1021 5.5150 6.5828 7.8550 8.1643 8.5189 8.9436 9.4153 9.4903 9.8147 22.4487 22.5843 23.2935 23.6765 23.9350 24.1728 24.4915 25.1329 25.6228 25.9933 26.4069 26.7957 27.0327 27.1042 27.3148 27.6926 27.8622 28.1495 28.4147 29.3789 30.3909 30.6052 31.3195 31.4559 31.7499 32.2661 32.5206 33.3048 33.6304 34.1360 34.4648 35.2428 36.4652 38.0725 39.4176 46.7468 47.4280 48.0632 48.1757 48.2443 48.3336 48.4137 48.4638 48.5235 48.6645 48.6958 48.7109 48.7533 48.9581 49.0132 49.1778 49.2927 49.3266 49.3502 50.0119 50.1809 51.1746 53.0320 53.4196 53.6792 53.9039 54.7613 55.6263 67.7801 68.0431 68.2896 68.9565 69.4145 69.7531 71.4485 73.3680 73.7452 74.0077 74.6534 74.7729 75.3874 75.6001 687.1240 688.6601 691.7896 692.5912 694.6257 694.9760 696.7326 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.907304 0.461322 0.459375 0.458585 -0.908462 0.460599 -0.897218 0.469469 0.459649 0.472763 -0.913960 0.458979 -0.955928 0.445759 0.441712 -0.933782 0.459932 0.454480 -0.911114 0.459354 0.465791 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9073 0.5387 0.5406 0.5414 8.9085 0.5394 8.8972 0.5305 0.5404 0.5272 8.9140 0.5410 8.9559 0.5542 0.5583 8.9338 0.5401 0.5455 8.9111 0.5406 0.5342 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9073 0.4613 0.4594 0.4586 -0.9085 0.4606 -0.8972 0.4695 0.4596 0.4728 -0.9140 0.4590 -0.9559 0.4458 0.4417 -0.9338 0.4599 0.4545 -0.9111 0.4594 0.4658 1.6392 0.7719 0.8143 0.8169 1.6324 0.8097 1.6913 0.8044 0.7732 0.7623 1.6277 0.7735 1.5095 0.8273 0.7896 1.6529 0.8154 0.8189 1.6339 0.7732 0.8060 1.6392 0.7719 0.8143 0.8169 1.6324 0.8097 1.6913 0.8044 0.7732 0.7623 1.6277 0.7735 1.5095 0.8273 0.7896 1.6529 0.8154 0.8189 1.6339 0.7732 0.8060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7726 0.6663 0.1691 0.1480 0.6586 0.1580 0.6799 0.7748 0.1502 0.1273 0.6317 0.7595 0.1339 0.7747 0.1639 0.6994 0.7936 0.1303 0.6481 0.6671 0.7741 0.6715 0 1 0 2 0 7 2 15 3 10 3 18 4 5 4 8 4 17 5 6 6 7 6 9 6 20 10 11 10 16 12 13 12 14 13 15 15 16 15 17 18 19 18 20 -0.006963829 -533.954256709632 -1.74474 -0.50257 -2.24731 0.50037 0.43945 0.93983 0.28304 0.12279 0.40583 2.46949 6.27694