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:-1.6978,.8374,-1.1206;-1.2463,1.1575,-.316;-1.0653,.2045,-1.4921;.4971,-2.2384,-1.5194;-3.1291,-1.2568,.1211;-3.0231,-2.0067,-.4966;-.5863,-1.383,1.3791;-1.5133,-1.4432,1.0783;-2.7401,-.4878,-.3565;-.4464,-.4229,1.4991;.4288,-1.3426,-1.1737;.1173,-1.4362,-.2448;2.7044,.142,-1.2857;2.5371,.7463,-2.0299;1.9032,-.4408,-1.251;-.2759,1.368,1.2623;.6851,1.56,1.1192;-.5654,1.9568,1.9677;2.3451,1.7423,.8631;2.7493,1.2806,1.6082;2.511,1.1571,.0815; 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 384.1700941986 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 3.285e-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 0.009 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:-1.6978,.8374,-1.1206;-1.2463,1.1575,-.316;-1.0653,.2045,-1.4921;.4971,-2.2384,-1.5194;-3.1291,-1.2568,.1211;-3.0231,-2.0067,-.4966;-.5863,-1.383,1.3791;-1.5133,-1.4432,1.0783;-2.7401,-.4878,-.3565;-.4464,-.4229,1.4991;.4288,-1.3426,-1.1737;.1173,-1.4362,-.2448;2.7044,.142,-1.2857;2.5371,.7463,-2.0299;1.9032,-.4408,-1.251;-.2759,1.368,1.2623;.6851,1.56,1.1192;-.5654,1.9568,1.9677;2.3451,1.7423,.8631;2.7493,1.2806,1.6082;2.511,1.1571,.0815; 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 1529 GEPOL Volume 825.2217 GEPOL Surface-area 670.5186 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00618768 384.17009420 -918.17628188 -1501.16449565 582.98821376 -0.06096941 -1064.56673271 530.56054503 2.00649434 35.000038054900 35.000038054900 70.000076109800 -35.062934800335 -3.123618126738 -38.186552927073 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 -530.2587 -530.2169 -530.1098 -530.0747 -530.0726 -530.0236 -529.8203 -30.4621 -30.2020 -30.1357 -29.8949 -29.7900 -29.5889 -29.4571 -16.1112 -16.0113 -15.8494 -15.7707 -15.7200 -15.6456 -15.5574 -13.2568 -13.0531 -12.3094 -12.2334 -12.2013 -11.8604 -11.4099 -10.1884 -10.1319 -9.9911 -9.9662 -9.9234 -9.8502 -9.7471 2.8929 4.1387 4.4185 4.9756 5.4018 5.9224 6.4855 7.8051 7.8885 8.3664 8.8749 9.0739 9.5351 9.8830 22.2680 22.3648 22.9609 23.8504 23.9021 24.3789 24.8929 25.2436 25.3209 25.7681 25.8789 26.2308 26.6588 27.0343 27.6431 27.9374 28.2033 28.5563 29.1469 29.3998 30.1791 30.7193 31.4805 31.6446 31.8972 32.5761 33.0833 33.3870 33.6677 34.0088 34.4965 36.0255 37.2333 37.7335 38.9958 46.5994 47.5834 47.8242 48.1704 48.3154 48.3712 48.5143 48.5569 48.6271 48.6668 48.7563 48.7730 48.8982 48.8998 49.0517 49.2829 49.3906 49.5074 49.6389 49.9868 50.9353 51.6721 52.5283 53.2536 53.6908 54.2570 55.0076 55.6389 66.8351 68.0600 68.2250 68.5457 69.0150 69.5526 69.9371 72.8722 73.5688 73.9028 74.5758 74.8605 75.0971 75.8551 687.1045 688.1903 691.5506 692.8186 694.6425 695.3195 696.3119 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 -0.919523 0.455250 0.445773 0.466776 -0.910673 0.455856 -0.939841 0.442236 0.448573 0.453448 -0.902314 0.457815 -0.914343 0.459231 0.464273 -0.903060 0.469378 0.466519 -0.916747 0.459307 0.462066 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 8.9195 0.5447 0.5542 0.5332 8.9107 0.5441 8.9398 0.5578 0.5514 0.5466 8.9023 0.5422 8.9143 0.5408 0.5357 8.9031 0.5306 0.5335 8.9167 0.5407 0.5379 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9195 0.4553 0.4458 0.4668 -0.9107 0.4559 -0.9398 0.4422 0.4486 0.4534 -0.9023 0.4578 -0.9143 0.4592 0.4643 -0.9031 0.4694 0.4665 -0.9167 0.4593 0.4621 1.6194 0.8145 0.8099 0.7670 1.6206 0.7773 1.6020 0.8293 0.8250 0.8170 1.6645 0.8193 1.6306 0.7729 0.8093 1.6781 0.8059 0.7673 1.6272 0.7733 0.8131 1.6194 0.8145 0.8099 0.7670 1.6206 0.7773 1.6020 0.8293 0.8250 0.8170 1.6645 0.8193 1.6306 0.7729 0.8093 1.6781 0.8059 0.7673 1.6272 0.7733 0.8131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6971 0.7429 0.1412 0.1171 0.7657 0.7777 0.1326 0.6821 0.6979 0.6893 0.1693 0.1280 0.6457 0.1499 0.7743 0.6582 0.1667 0.6293 0.7651 0.1743 0.7739 0.6472 0 1 0 2 0 8 1 15 3 10 4 5 4 7 4 8 6 7 6 9 6 11 9 15 10 11 10 14 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007299971 -533.956008645593 0.68397 0.17935 0.86332 -0.52267 0.08555 -0.43712 -0.36887 -0.04800 -0.41687 1.05365 2.67817 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:-1.7002,.8379,-1.1205;-1.258,1.1474,-.3078;-1.0703,.2008,-1.483;.4986,-2.2366,-1.519;-3.1223,-1.2519,.1185;-3.0272,-1.9882,-.4966;-.5809,-1.3833,1.3787;-1.5043,-1.4501,1.0704;-2.7335,-.4904,-.3593;-.4495,-.4211,1.4905;.4361,-1.3415,-1.1716;.1187,-1.4364,-.2446;2.7009,.139,-1.284;2.5399,.7325,-2.0259;1.9015,-.4359,-1.2522;-.2778,1.3753,1.2584;.6873,1.5566,1.1344;-.5699,1.9572,1.9668;2.3416,1.7418,.8583;2.7495,1.285,1.6011;2.509,1.156,.0809; 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 384.6541927888 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 3.257e-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 0.018 sec Total time needed 0.024 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:-1.7002,.8379,-1.1205;-1.258,1.1474,-.3078;-1.0703,.2008,-1.483;.4986,-2.2366,-1.519;-3.1223,-1.2519,.1185;-3.0272,-1.9882,-.4966;-.5809,-1.3833,1.3787;-1.5043,-1.4501,1.0704;-2.7335,-.4904,-.3593;-.4495,-.4211,1.4905;.4361,-1.3415,-1.1716;.1187,-1.4364,-.2446;2.7009,.139,-1.284;2.5399,.7325,-2.0259;1.9015,-.4359,-1.2522;-.2778,1.3753,1.2584;.6873,1.5566,1.1344;-.5699,1.9572,1.9668;2.3416,1.7418,.8583;2.7495,1.285,1.6011;2.509,1.156,.0809; 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 1528 GEPOL Volume 823.6076 GEPOL Surface-area 669.1233 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00663026 384.65419279 -918.66082305 -1502.06110671 583.40028366 -0.06106219 -1064.65735101 530.65072075 2.00632414 35.000028392610 35.000028392610 70.000056785220 -35.074784145922 -3.124596365545 -38.199380511467 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 -530.2528 -530.2112 -530.0762 -530.0679 -530.0434 -530.0187 -529.8318 -30.4935 -30.2180 -30.2041 -29.9530 -29.8375 -29.6403 -29.4947 -16.1170 -16.0133 -15.8957 -15.8268 -15.7443 -15.7279 -15.5599 -13.2684 -13.0807 -12.3447 -12.2501 -12.2248 -11.8766 -11.4288 -10.1870 -10.1332 -10.0086 -9.9796 -9.9391 -9.8633 -9.7645 2.9180 4.1894 4.4566 5.0376 5.4518 5.9627 6.5181 7.8605 7.9362 8.4475 8.9124 9.0982 9.6051 9.9267 22.2438 22.3538 22.9590 23.8355 23.9150 24.4077 24.9058 25.2710 25.3609 25.7655 25.9092 26.3028 26.7185 27.1463 27.6901 27.9347 28.2202 28.5826 29.1460 29.3999 30.1930 30.7557 31.5601 31.7352 31.9262 32.6319 33.1513 33.4400 33.7018 34.0613 34.5318 36.0651 37.2629 37.8098 39.0730 46.6358 47.5976 47.8033 48.1358 48.2610 48.3553 48.4883 48.5413 48.6334 48.6445 48.7456 48.7495 48.8726 48.8874 49.0282 49.2917 49.3842 49.4945 49.6057 49.9565 50.9349 51.6612 52.5414 53.2914 53.7063 54.2719 54.9938 55.6970 67.1181 68.2971 68.4580 68.8235 69.1025 69.5825 70.0134 73.1604 73.6902 73.9672 74.6152 75.0367 75.4161 76.0525 687.1769 688.2721 691.6288 692.9399 694.7330 695.3838 696.3451 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 -0.919686 0.455573 0.445474 0.466667 -0.911221 0.456036 -0.939219 0.442651 0.448625 0.453211 -0.902578 0.457792 -0.915077 0.459215 0.464688 -0.903414 0.469570 0.466426 -0.916621 0.459452 0.462438 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 8.9197 0.5444 0.5545 0.5333 8.9112 0.5440 8.9392 0.5573 0.5514 0.5468 8.9026 0.5422 8.9151 0.5408 0.5353 8.9034 0.5304 0.5336 8.9166 0.5405 0.5376 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 -0.9197 0.4556 0.4455 0.4667 -0.9112 0.4560 -0.9392 0.4427 0.4486 0.4532 -0.9026 0.4578 -0.9151 0.4592 0.4647 -0.9034 0.4696 0.4664 -0.9166 0.4595 0.4624 1.6193 0.8143 0.8103 0.7671 1.6201 0.7767 1.6030 0.8288 0.8255 0.8171 1.6638 0.8192 1.6296 0.7727 0.8095 1.6772 0.8057 0.7673 1.6276 0.7730 0.8130 1.6193 0.8143 0.8103 0.7671 1.6201 0.7767 1.6030 0.8288 0.8255 0.8171 1.6638 0.8192 1.6296 0.7727 0.8095 1.6772 0.8057 0.7673 1.6276 0.7730 0.8130 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6968 0.7431 0.1419 0.1170 0.7659 0.7778 0.1319 0.6824 0.6981 0.6898 0.1697 0.1276 0.6452 0.1501 0.7745 0.6585 0.1660 0.6290 0.7652 0.1745 0.7738 0.6478 0 1 0 2 0 8 1 15 3 10 4 5 4 7 4 8 6 7 6 9 6 11 9 15 10 11 10 14 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007311073 -533.956515958833 0.66335 0.18038 0.84373 -0.54743 0.08434 -0.46309 -0.34960 -0.04838 -0.39799 1.04150 2.64728 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:-1.7031,.8346,-1.1159;-1.2583,1.1473,-.3064;-1.0717,.2009,-1.4802;.4981,-2.2361,-1.5197;-3.121,-1.2516,.1188;-3.0281,-1.9796,-.5023;-.5771,-1.3859,1.3744;-1.5015,-1.4512,1.0697;-2.7358,-.4867,-.353;-.447,-.4239,1.4883;.437,-1.3407,-1.1734;.1259,-1.4353,-.2441;2.7018,.1359,-1.2812;2.5454,.7232,-2.0268;1.9028,-.4366,-1.2493;-.2821,1.3751,1.2607;.6806,1.5589,1.1243;-.5687,1.9579,1.9701;2.3366,1.7421,.8594;2.7498,1.2863,1.5992;2.5058,1.1597,.0807; 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 384.8225879661 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 3.256e-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 0.006 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" 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:-1.7031,.8346,-1.1159;-1.2583,1.1473,-.3064;-1.0717,.2009,-1.4802;.4981,-2.2361,-1.5197;-3.121,-1.2516,.1188;-3.0281,-1.9796,-.5023;-.5771,-1.3859,1.3744;-1.5015,-1.4512,1.0697;-2.7358,-.4867,-.353;-.447,-.4239,1.4883;.437,-1.3407,-1.1734;.1259,-1.4353,-.2441;2.7018,.1359,-1.2812;2.5454,.7232,-2.0268;1.9028,-.4366,-1.2493;-.2821,1.3751,1.2607;.6806,1.5589,1.1243;-.5687,1.9579,1.9701;2.3366,1.7421,.8594;2.7498,1.2863,1.5992;2.5058,1.1597,.0807; 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 1529 GEPOL Volume 823.1326 GEPOL Surface-area 668.7419 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00667522 384.82258797 -918.82926319 -1502.38979479 583.56053160 -0.06070945 -1064.68053902 530.67386380 2.00628034 35.000027335759 35.000027335759 70.000054671518 -35.077785631820 -3.124867736297 -38.202653368117 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 -530.2480 -530.2097 -530.0698 -530.0647 -530.0271 -530.0190 -529.8389 -30.5015 -30.2217 -30.2201 -29.9662 -29.8478 -29.6521 -29.5042 -16.1251 -16.0189 -15.9028 -15.8359 -15.7604 -15.7354 -15.5595 -13.2762 -13.0857 -12.3556 -12.2556 -12.2257 -11.8818 -11.4282 -10.1903 -10.1369 -10.0123 -9.9803 -9.9389 -9.8636 -9.7644 2.9253 4.2009 4.4650 5.0516 5.4616 5.9727 6.5230 7.8750 7.9421 8.4771 8.9194 9.1062 9.6252 9.9328 22.2459 22.3545 22.9526 23.8235 23.9125 24.4061 24.8956 25.2708 25.3620 25.7671 25.9101 26.3161 26.7235 27.1811 27.7068 27.9370 28.2224 28.5909 29.1629 29.4215 30.1878 30.7559 31.5709 31.7600 31.9442 32.6528 33.1815 33.4462 33.7095 34.0938 34.5490 36.0739 37.2479 37.7841 39.0743 46.6405 47.6001 47.8010 48.1260 48.2521 48.3453 48.4765 48.5368 48.6240 48.6337 48.7422 48.7464 48.8687 48.8850 49.0303 49.2793 49.3737 49.4825 49.5907 49.9620 50.9639 51.6770 52.5547 53.2903 53.7070 54.2922 54.9985 55.6862 67.1405 68.3136 68.5360 68.8690 69.0832 69.6016 70.0222 73.2615 73.7759 73.9661 74.6730 75.0585 75.4869 76.0236 687.1983 688.2903 691.6396 692.9616 694.7664 695.3711 696.3496 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 -0.919714 0.455667 0.445466 0.466528 -0.911611 0.455890 -0.938912 0.442740 0.448841 0.453254 -0.902816 0.457995 -0.915274 0.459138 0.464632 -0.903504 0.469721 0.466498 -0.916571 0.459490 0.462543 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 8.9197 0.5443 0.5545 0.5335 8.9116 0.5441 8.9389 0.5573 0.5512 0.5467 8.9028 0.5420 8.9153 0.5409 0.5354 8.9035 0.5303 0.5335 8.9166 0.5405 0.5375 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 -0.9197 0.4557 0.4455 0.4665 -0.9116 0.4559 -0.9389 0.4427 0.4488 0.4533 -0.9028 0.4580 -0.9153 0.4591 0.4646 -0.9035 0.4697 0.4665 -0.9166 0.4595 0.4625 1.6195 0.8142 0.8104 0.7672 1.6197 0.7769 1.6036 0.8287 0.8255 0.8170 1.6636 0.8189 1.6292 0.7728 0.8097 1.6772 0.8056 0.7673 1.6277 0.7730 0.8129 1.6195 0.8142 0.8104 0.7672 1.6197 0.7769 1.6036 0.8287 0.8255 0.8170 1.6636 0.8189 1.6292 0.7728 0.8097 1.6772 0.8056 0.7673 1.6277 0.7730 0.8129 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6966 0.7432 0.1423 0.1172 0.7660 0.7780 0.1316 0.6821 0.6983 0.6899 0.1700 0.1274 0.6448 0.1502 0.7746 0.6587 0.1655 0.6292 0.7651 0.1741 0.7739 0.6483 0 1 0 2 0 8 1 15 3 10 4 5 4 7 4 8 6 7 6 9 6 11 9 15 10 11 10 14 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007315350 -533.956547924396 0.67676 0.18105 0.85781 -0.52819 0.08609 -0.44211 -0.36199 -0.04579 -0.40778 1.04766 2.66293 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:-1.704,.837,-1.1152;-1.2624,1.1468,-.3026;-1.074,.1992,-1.4752;.4985,-2.2359,-1.5223;-3.121,-1.2467,.1203;-3.0318,-1.9754,-.5007;-.5717,-1.3871,1.372;-1.4954,-1.4544,1.0655;-2.7342,-.4835,-.3528;-.4452,-.4246,1.4857;.4395,-1.341,-1.1744;.1247,-1.4373,-.2464;2.7057,.1321,-1.2808;2.5512,.7174,-2.0284;1.9066,-.4399,-1.2487;-.2852,1.378,1.2593;.6796,1.5581,1.133;-.5751,1.9563,1.9711;2.3333,1.7444,.8557;2.7483,1.2931,1.5973;2.5021,1.1574,.0808; 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 384.7921018265 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 3.255e-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:-1.704,.837,-1.1152;-1.2624,1.1468,-.3026;-1.074,.1992,-1.4752;.4985,-2.2359,-1.5223;-3.121,-1.2467,.1203;-3.0318,-1.9754,-.5007;-.5717,-1.3871,1.372;-1.4954,-1.4544,1.0655;-2.7342,-.4835,-.3528;-.4452,-.4246,1.4857;.4395,-1.341,-1.1744;.1247,-1.4373,-.2464;2.7057,.1321,-1.2808;2.5512,.7174,-2.0284;1.9066,-.4399,-1.2487;-.2852,1.378,1.2593;.6796,1.5581,1.133;-.5751,1.9563,1.9711;2.3333,1.7444,.8557;2.7483,1.2931,1.5973;2.5021,1.1574,.0808; 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 1527 GEPOL Volume 823.1236 GEPOL Surface-area 668.7222 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00668192 384.79210183 -918.79878374 -1502.31754311 583.51875936 -0.06093290 -1064.67445003 530.66776811 2.00629191 35.000025645609 35.000025645609 70.000051291217 -35.077305794796 -3.124840687413 -38.202146482210 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 -530.2453 -530.2093 -530.0692 -530.0556 -530.0169 -530.0151 -529.8471 -30.5008 -30.2217 -30.2171 -29.9635 -29.8451 -29.6512 -29.5067 -16.1220 -16.0156 -15.8999 -15.8382 -15.7543 -15.7329 -15.5579 -13.2761 -13.0830 -12.3508 -12.2606 -12.2276 -11.8794 -11.4311 -10.1851 -10.1350 -10.0080 -9.9777 -9.9437 -9.8631 -9.7703 2.9261 4.2005 4.4640 5.0518 5.4631 5.9766 6.5190 7.8805 7.9440 8.4827 8.9275 9.1020 9.6323 9.9334 22.2385 22.3489 22.9604 23.8240 23.9208 24.4109 24.8973 25.2758 25.3734 25.7688 25.9106 26.3161 26.7366 27.1903 27.7000 27.9281 28.2231 28.5983 29.1600 29.4141 30.1973 30.7432 31.5715 31.7689 31.9397 32.6519 33.1940 33.4485 33.7119 34.1069 34.5405 36.0801 37.2607 37.8150 39.0929 46.6487 47.6038 47.7977 48.1273 48.2546 48.3440 48.4771 48.5363 48.6315 48.6419 48.7443 48.7476 48.8670 48.8847 49.0264 49.2937 49.3797 49.4872 49.5946 49.9576 50.9572 51.6571 52.5585 53.3016 53.7153 54.2795 54.9797 55.6936 67.1811 68.3213 68.5521 68.8780 69.0848 69.6046 70.0203 73.2758 73.7717 73.9699 74.6485 75.0599 75.5108 76.0421 687.2027 688.2966 691.6537 692.9950 694.7714 695.3821 696.3543 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 -0.919756 0.455810 0.445264 0.466424 -0.911665 0.455774 -0.938264 0.442696 0.448683 0.453167 -0.902980 0.458081 -0.915261 0.459041 0.464625 -0.903488 0.469795 0.466498 -0.916329 0.459530 0.462356 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 8.9198 0.5442 0.5547 0.5336 8.9117 0.5442 8.9383 0.5573 0.5513 0.5468 8.9030 0.5419 8.9153 0.5410 0.5354 8.9035 0.5302 0.5335 8.9163 0.5405 0.5376 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 -0.9198 0.4558 0.4453 0.4664 -0.9117 0.4558 -0.9383 0.4427 0.4487 0.4532 -0.9030 0.4581 -0.9153 0.4590 0.4646 -0.9035 0.4698 0.4665 -0.9163 0.4595 0.4624 1.6196 0.8142 0.8106 0.7673 1.6195 0.7769 1.6045 0.8287 0.8257 0.8170 1.6633 0.8188 1.6292 0.7729 0.8098 1.6772 0.8055 0.7672 1.6279 0.7729 0.8132 1.6196 0.8142 0.8106 0.7673 1.6195 0.7769 1.6045 0.8287 0.8257 0.8170 1.6633 0.8188 1.6292 0.7729 0.8098 1.6772 0.8055 0.7672 1.6279 0.7729 0.8132 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6961 0.7432 0.1429 0.1177 0.7661 0.7782 0.1314 0.6819 0.6985 0.6903 0.1704 0.1271 0.6443 0.1502 0.7747 0.6587 0.1655 0.6291 0.7651 0.1741 0.7738 0.6486 0 1 0 2 0 8 1 15 3 10 4 5 4 7 4 8 6 7 6 9 6 11 9 15 10 11 10 14 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007313964 -533.956559282895 0.66562 0.18173 0.84735 -0.54623 0.08673 -0.45950 -0.34763 -0.04277 -0.39040 1.03998 2.64342 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:-1.704,.837,-1.1152;-1.2624,1.1468,-.3026;-1.074,.1992,-1.4752;.4985,-2.2359,-1.5223;-3.121,-1.2467,.1203;-3.0318,-1.9754,-.5007;-.5717,-1.3871,1.372;-1.4954,-1.4544,1.0655;-2.7342,-.4835,-.3528;-.4452,-.4246,1.4857;.4395,-1.341,-1.1744;.1247,-1.4373,-.2464;2.7057,.1321,-1.2808;2.5512,.7174,-2.0284;1.9066,-.4399,-1.2487;-.2852,1.378,1.2593;.6796,1.5581,1.133;-.5751,1.9563,1.9711;2.3333,1.7444,.8557;2.7483,1.2931,1.5973;2.5021,1.1574,.0808; 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 384.7921018265 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 3.255e-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 0.016 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:-1.704,.837,-1.1152;-1.2624,1.1468,-.3026;-1.074,.1992,-1.4752;.4985,-2.2359,-1.5223;-3.121,-1.2467,.1203;-3.0318,-1.9754,-.5007;-.5717,-1.3871,1.372;-1.4954,-1.4544,1.0655;-2.7342,-.4835,-.3528;-.4452,-.4246,1.4857;.4395,-1.341,-1.1744;.1247,-1.4373,-.2464;2.7057,.1321,-1.2808;2.5512,.7174,-2.0284;1.9066,-.4399,-1.2487;-.2852,1.378,1.2593;.6796,1.5581,1.133;-.5751,1.9563,1.9711;2.3333,1.7444,.8557;2.7483,1.2931,1.5973;2.5021,1.1574,.0808; 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 1527 GEPOL Volume 823.1236 GEPOL Surface-area 668.7222 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00671722 384.79210183 -918.79881905 -1502.31962326 583.52080421 -0.06093491 -1064.67675271 530.67003549 2.00628768 35.000025646384 35.000025646384 70.000051292768 -35.077370842975 -3.124843179582 -38.202214022556 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 -530.2470 -530.2114 -530.0704 -530.0587 -530.0222 -530.0192 -529.8475 -30.5016 -30.2223 -30.2183 -29.9645 -29.8465 -29.6519 -29.5075 -16.1225 -16.0162 -15.9007 -15.8387 -15.7555 -15.7340 -15.5583 -13.2769 -13.0839 -12.3522 -12.2615 -12.2286 -11.8803 -11.4320 -10.1858 -10.1358 -10.0089 -9.9788 -9.9442 -9.8643 -9.7710 2.9258 4.2003 4.4637 5.0515 5.4630 5.9761 6.5187 7.8798 7.9435 8.4820 8.9269 9.1013 9.6319 9.9328 22.2381 22.3486 22.9602 23.8237 23.9205 24.4104 24.8970 25.2753 25.3725 25.7682 25.9102 26.3153 26.7359 27.1899 27.6996 27.9276 28.2226 28.5977 29.1595 29.4132 30.1965 30.7425 31.5706 31.7682 31.9392 32.6513 33.1932 33.4479 33.7111 34.1062 34.5399 36.0794 37.2602 37.8142 39.0921 46.6478 47.6032 47.7969 48.1266 48.2537 48.3436 48.4764 48.5358 48.6308 48.6412 48.7438 48.7471 48.8663 48.8837 49.0258 49.2928 49.3791 49.4864 49.5938 49.9568 50.9566 51.6564 52.5580 53.3006 53.7147 54.2788 54.9791 55.6928 67.1800 68.3208 68.5511 68.8773 69.0844 69.6042 70.0198 73.2749 73.7712 73.9691 74.6481 75.0593 75.5101 76.0414 687.2002 688.2948 691.6507 692.9921 694.7694 695.3805 696.3527 -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 -0.919809 0.455851 0.445276 0.466429 -0.911764 0.455809 -0.938250 0.442696 0.448733 0.453172 -0.903010 0.458098 -0.915304 0.459066 0.464647 -0.903518 0.469797 0.466517 -0.916332 0.459545 0.462351 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 8.9198 0.5441 0.5547 0.5336 8.9118 0.5442 8.9382 0.5573 0.5513 0.5468 8.9030 0.5419 8.9153 0.5409 0.5354 8.9035 0.5302 0.5335 8.9163 0.5405 0.5376 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 -0.9198 0.4559 0.4453 0.4664 -0.9118 0.4558 -0.9382 0.4427 0.4487 0.4532 -0.9030 0.4581 -0.9153 0.4591 0.4646 -0.9035 0.4698 0.4665 -0.9163 0.4595 0.4624 1.6196 0.8141 0.8106 0.7673 1.6194 0.7769 1.6045 0.8287 0.8257 0.8170 1.6633 0.8188 1.6292 0.7729 0.8097 1.6771 0.8055 0.7672 1.6279 0.7729 0.8132 1.6196 0.8141 0.8106 0.7673 1.6194 0.7769 1.6045 0.8287 0.8257 0.8170 1.6633 0.8188 1.6292 0.7729 0.8097 1.6771 0.8055 0.7672 1.6279 0.7729 0.8132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6961 0.7432 0.1429 0.1176 0.7661 0.7781 0.1314 0.6818 0.6985 0.6903 0.1704 0.1271 0.6443 0.1502 0.7747 0.6587 0.1655 0.6291 0.7651 0.1741 0.7738 0.6486 0 1 0 2 0 8 1 15 3 10 4 5 4 7 4 8 6 7 6 9 6 11 9 15 10 11 10 14 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007313964 -533.956594585078 0.66562 0.18180 0.84742 -0.54623 0.08677 -0.45947 -0.34763 -0.04269 -0.39032 1.03999 2.64345