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:-.5102,-1.1476,-1.4329;-1.119,-.3891,-1.3462;.3679,-.7501,-1.2931;.6866,-.2793,2.0342;-.3134,-2.8163,.7198;.216,-3.5437,.3746;-.9138,.6942,2.0055;-1.5091,-.014,2.2765;-.4725,-2.2374,-.06;-.9972,.7027,1.0453;1.3923,-.9147,1.8124;.8821,-1.6865,1.4897;1.8588,.1658,-.6118;1.7903,-.2158,.2974;2.755,-.0117,-.9155;-1.9425,1.2748,-1.3674;-1.112,1.7818,-1.2309;-2.4698,1.4483,-.5813;.4918,2.5238,-1.0431;.714,2.7811,-1.9435;1.0443,1.7343,-.8734; 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 387.4020551203 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 3.390e-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:-.5102,-1.1476,-1.4329;-1.119,-.3891,-1.3462;.3679,-.7501,-1.2931;.6866,-.2793,2.0342;-.3134,-2.8163,.7198;.216,-3.5437,.3746;-.9138,.6942,2.0055;-1.5091,-.014,2.2765;-.4725,-2.2374,-.06;-.9972,.7027,1.0453;1.3923,-.9147,1.8124;.8821,-1.6865,1.4897;1.8588,.1658,-.6118;1.7903,-.2158,.2974;2.755,-.0117,-.9155;-1.9425,1.2748,-1.3674;-1.112,1.7818,-1.2309;-2.4698,1.4483,-.5813;.4918,2.5238,-1.0431;.714,2.7811,-1.9435;1.0443,1.7343,-.8734; 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 1558 GEPOL Volume 830.7421 GEPOL Surface-area 686.1611 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00332209 387.40205512 -921.40537721 -1507.21269307 585.80731586 -0.06929838 -1064.65802159 530.65469950 2.00631036 35.000038159057 35.000038159057 70.000076318114 -35.074470395324 -3.122167134414 -38.196637529738 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 -530.4399 -530.2761 -530.1056 -530.0450 -529.9762 -529.8702 -529.8463 -30.5072 -30.3511 -30.1350 -30.0394 -29.8088 -29.6824 -29.4291 -16.1928 -15.9960 -15.9037 -15.8706 -15.7609 -15.5490 -15.5091 -13.2902 -12.7224 -12.5693 -12.3946 -12.1559 -11.9592 -11.5038 -10.2130 -10.1916 -9.9982 -9.9389 -9.9154 -9.8319 -9.7559 2.5389 4.2419 4.2789 5.0474 5.2796 6.3976 6.6230 7.2160 8.0644 8.6178 8.8009 9.0982 9.4451 9.6961 21.8776 22.2784 23.2663 23.5357 24.0775 24.3839 24.5025 25.0792 25.4062 25.8535 25.9373 26.5551 26.6836 27.4570 27.6722 27.7583 28.2642 28.6529 28.9710 29.4581 30.1028 30.7557 31.0833 31.4389 31.6421 32.4688 32.7855 33.1421 33.8527 34.3193 34.5845 35.8552 37.5205 38.4875 39.4092 45.8072 47.5923 47.9683 48.1734 48.2183 48.3317 48.4734 48.5432 48.5648 48.5863 48.7011 48.8011 48.8521 48.9591 49.0083 49.1829 49.2610 49.3375 49.5312 49.7011 50.6240 51.9174 52.1566 53.5085 54.0456 54.2697 55.0306 56.1278 65.2301 68.1472 68.4659 68.9612 69.0901 69.4914 69.9728 72.6467 73.8781 74.0846 74.4878 74.6828 74.8793 75.1863 686.2065 688.8579 690.9017 692.5092 694.2979 695.2049 696.5654 -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 -0.940819 0.449931 0.448533 0.449731 -0.918017 0.455858 -0.876606 0.466783 0.455416 0.454751 -0.937281 0.445817 -0.902011 0.465264 0.469183 -0.914347 0.456786 0.458481 -0.911436 0.460084 0.463901 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 8.9408 0.5501 0.5515 0.5503 8.9180 0.5441 8.8766 0.5332 0.5446 0.5452 8.9373 0.5542 8.9020 0.5347 0.5308 8.9143 0.5432 0.5415 8.9114 0.5399 0.5361 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 -0.9408 0.4499 0.4485 0.4497 -0.9180 0.4559 -0.8766 0.4668 0.4554 0.4548 -0.9373 0.4458 -0.9020 0.4653 0.4692 -0.9143 0.4568 0.4585 -0.9114 0.4601 0.4639 1.5990 0.8231 0.8205 0.8175 1.6180 0.7763 1.6621 0.7672 0.8210 0.7946 1.6086 0.8289 1.6778 0.8108 0.7654 1.6257 0.8175 0.7767 1.6308 0.7723 0.8076 1.5990 0.8231 0.8205 0.8175 1.6180 0.7763 1.6621 0.7672 0.8210 0.7946 1.6086 0.8289 1.6778 0.8108 0.7654 1.6257 0.8175 0.7767 1.6308 0.7723 0.8076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6920 0.6998 0.1561 0.1318 0.1178 0.1219 0.6996 0.7782 0.6630 0.1460 0.7678 0.7517 0.6827 0.1782 0.6292 0.7629 0.1296 0.6654 0.7722 0.1508 0.7741 0.6759 0 1 0 2 0 8 1 15 2 12 3 6 3 10 4 5 4 8 4 11 6 7 6 9 10 11 10 13 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007483950 -533.955817777096 0.54177 0.01784 0.55961 -0.19935 0.21612 0.01677 -0.74162 0.05509 -0.68653 0.88587 2.25171 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:-.5109,-1.1479,-1.4351;-1.1184,-.3881,-1.3513;.3677,-.7516,-1.296;.6865,-.2776,2.0361;-.3144,-2.8127,.7198;.2137,-3.5394,.3751;-.9141,.6946,2.0056;-1.5089,-.012,2.2781;-.473,-2.2345,-.06;-.9944,.7,1.0457;1.3928,-.9121,1.8132;.8827,-1.683,1.4877;1.8564,.1651,-.6129;1.7886,-.2182,.2959;2.7519,-.0116,-.9167;-1.9417,1.273,-1.3686;-1.1116,1.7805,-1.2346;-2.4621,1.4384,-.5766;.4911,2.5236,-1.0404;.717,2.7814,-1.9394;1.041,1.7326,-.8695; 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 387.5450265637 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 3.386e-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 0.015 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.5109,-1.1479,-1.4351;-1.1184,-.3881,-1.3513;.3677,-.7516,-1.296;.6865,-.2776,2.0361;-.3144,-2.8127,.7198;.2137,-3.5394,.3751;-.9141,.6946,2.0056;-1.5089,-.012,2.2781;-.473,-2.2345,-.06;-.9944,.7,1.0457;1.3928,-.9121,1.8132;.8827,-1.683,1.4877;1.8564,.1651,-.6129;1.7886,-.2182,.2959;2.7519,-.0116,-.9167;-1.9417,1.273,-1.3686;-1.1116,1.7805,-1.2346;-2.4621,1.4384,-.5766;.4911,2.5236,-1.0404;.717,2.7814,-1.9394;1.041,1.7326,-.8695; 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 1557 GEPOL Volume 830.4439 GEPOL Surface-area 685.7501 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00334105 387.54502656 -921.54836762 -1507.47941290 585.93104529 -0.06939217 -1064.67110819 530.66776714 2.00628562 35.000039101525 35.000039101525 70.000078203050 -35.076173644847 -3.122332258723 -38.198505903570 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 -530.4381 -530.2755 -530.1037 -530.0456 -529.9713 -529.8735 -529.8428 -30.5148 -30.3592 -30.1409 -30.0477 -29.8141 -29.6859 -29.4334 -16.1980 -16.0091 -15.9107 -15.8718 -15.7689 -15.5497 -15.5130 -13.2936 -12.7256 -12.5705 -12.3967 -12.1611 -11.9617 -11.5061 -10.2136 -10.1947 -9.9989 -9.9396 -9.9161 -9.8331 -9.7585 2.5394 4.2448 4.2862 5.0574 5.2856 6.4104 6.6286 7.2334 8.0722 8.6149 8.8039 9.1074 9.4580 9.6998 21.8754 22.2770 23.2623 23.5247 24.0775 24.3904 24.5087 25.0798 25.4080 25.8602 25.9449 26.5597 26.6829 27.4574 27.6830 27.7609 28.2634 28.6481 28.9686 29.4628 30.1123 30.7729 31.0936 31.4519 31.6496 32.4794 32.7944 33.1490 33.8694 34.3259 34.5946 35.8663 37.5391 38.4997 39.4256 45.8095 47.5944 47.9713 48.1715 48.2124 48.3313 48.4683 48.5364 48.5601 48.5821 48.6998 48.8021 48.8485 48.9570 49.0035 49.1844 49.2638 49.3385 49.5312 49.6966 50.6210 51.9012 52.1399 53.5117 54.0520 54.2641 55.0278 56.1267 65.2487 68.1698 68.4966 68.9650 69.1074 69.5050 70.0040 72.6828 73.9100 74.1148 74.5095 74.6927 74.9142 75.1943 686.2079 688.8673 690.9264 692.5158 694.3153 695.2197 696.5765 -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 -0.941085 0.449891 0.448567 0.449763 -0.918075 0.455838 -0.876671 0.466809 0.455447 0.454917 -0.937165 0.445868 -0.902045 0.465253 0.469145 -0.914179 0.456710 0.458556 -0.911559 0.460056 0.463959 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 8.9411 0.5501 0.5514 0.5502 8.9181 0.5442 8.8767 0.5332 0.5446 0.5451 8.9372 0.5541 8.9020 0.5347 0.5309 8.9142 0.5433 0.5414 8.9116 0.5399 0.5360 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 -0.9411 0.4499 0.4486 0.4498 -0.9181 0.4558 -0.8767 0.4668 0.4554 0.4549 -0.9372 0.4459 -0.9020 0.4653 0.4691 -0.9142 0.4567 0.4586 -0.9116 0.4601 0.4640 1.5987 0.8233 0.8204 0.8175 1.6180 0.7762 1.6621 0.7671 0.8210 0.7944 1.6089 0.8288 1.6778 0.8108 0.7654 1.6261 0.8177 0.7766 1.6307 0.7723 0.8076 1.5987 0.8233 0.8204 0.8175 1.6180 0.7762 1.6621 0.7671 0.8210 0.7944 1.6089 0.8288 1.6778 0.8108 0.7654 1.6261 0.8177 0.7766 1.6307 0.7723 0.8076 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6915 0.6997 0.1562 0.1324 0.1178 0.1218 0.6997 0.7782 0.6629 0.1460 0.7678 0.7516 0.6827 0.1784 0.6290 0.7629 0.1297 0.6656 0.7721 0.1508 0.7741 0.6758 0 1 0 2 0 8 1 15 2 12 3 6 3 10 4 5 4 8 4 11 6 7 6 9 10 11 10 13 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007490183 -533.955813875397 0.55126 0.01758 0.56884 -0.20816 0.21599 0.00783 -0.73987 0.05643 -0.68344 0.88923 2.26025 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:-.5125,-1.1493,-1.4441;-1.1185,-.3882,-1.3596;.3666,-.7554,-1.3034;.6913,-.2726,2.0384;-.3173,-2.8034,.7188;.2088,-3.5307,.3761;-.9114,.6936,2.01;-1.5084,-.01,2.282;-.4751,-2.2278,-.0624;-.9878,.6999,1.0504;1.3951,-.9088,1.8124;.8807,-1.6783,1.4903;1.8504,.1612,-.6168;1.784,-.215,.2953;2.7466,-.0132,-.9177;-1.9372,1.2665,-1.3733;-1.1088,1.774,-1.233;-2.4564,1.421,-.5787;.4914,2.5224,-1.0327;.7185,2.7851,-1.9299;1.0396,1.7296,-.8659; 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 387.7954006865 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 3.380e-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:-.5125,-1.1493,-1.4441;-1.1185,-.3882,-1.3596;.3666,-.7554,-1.3034;.6913,-.2726,2.0384;-.3173,-2.8034,.7188;.2088,-3.5307,.3761;-.9114,.6936,2.01;-1.5084,-.01,2.282;-.4751,-2.2278,-.0624;-.9878,.6999,1.0504;1.3951,-.9088,1.8124;.8807,-1.6783,1.4903;1.8504,.1612,-.6168;1.784,-.215,.2953;2.7466,-.0132,-.9177;-1.9372,1.2665,-1.3733;-1.1088,1.774,-1.233;-2.4564,1.421,-.5787;.4914,2.5224,-1.0327;.7185,2.7851,-1.9299;1.0396,1.7296,-.8659; 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 830.0008 GEPOL Surface-area 685.1977 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00342721 387.79540069 -921.79882790 -1507.96531590 586.16648800 -0.06946712 -1064.68323787 530.67981066 2.00626294 35.000043473516 35.000043473516 70.000086947031 -35.077845913628 -3.122587929117 -38.200433842745 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 -530.4345 -530.2744 -530.0986 -530.0491 -529.9680 -529.8737 -529.8287 -30.5217 -30.3661 -30.1461 -30.0551 -29.8180 -29.6869 -29.4328 -16.2041 -16.0227 -15.9153 -15.8700 -15.7743 -15.5480 -15.5147 -13.2989 -12.7286 -12.5679 -12.3982 -12.1647 -11.9689 -11.5074 -10.2139 -10.1939 -9.9972 -9.9425 -9.9169 -9.8302 -9.7538 2.5412 4.2516 4.2946 5.0690 5.2917 6.4301 6.6368 7.2456 8.0855 8.6242 8.8061 9.1224 9.4816 9.7089 21.8799 22.2672 23.2501 23.5008 24.0764 24.3903 24.5138 25.0763 25.4100 25.8712 25.9533 26.5679 26.6826 27.4645 27.7017 27.7610 28.2693 28.6418 28.9625 29.4621 30.1329 30.7985 31.1098 31.4561 31.6746 32.5005 32.8037 33.1738 33.8740 34.3421 34.6099 35.8843 37.5182 38.5219 39.4449 45.8150 47.6075 47.9813 48.1713 48.2046 48.3301 48.4636 48.5247 48.5524 48.5749 48.6996 48.7965 48.8513 48.9525 49.0064 49.1850 49.2679 49.3374 49.5276 49.6898 50.6128 51.8907 52.1279 53.5118 54.0390 54.2625 55.0219 56.1242 65.2661 68.1966 68.5361 68.9761 69.1404 69.5379 70.0226 72.7319 73.9545 74.1610 74.4906 74.7076 74.9706 75.2378 686.2073 688.8884 690.9552 692.5272 694.3448 695.2513 696.6116 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 -0.941819 0.449814 0.448553 0.449977 -0.918061 0.455847 -0.876732 0.466872 0.455294 0.455252 -0.937149 0.445932 -0.901956 0.465291 0.469152 -0.913882 0.456766 0.458684 -0.911809 0.459950 0.464026 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 8.9418 0.5502 0.5514 0.5500 8.9181 0.5442 8.8767 0.5331 0.5447 0.5447 8.9371 0.5541 8.9020 0.5347 0.5308 8.9139 0.5432 0.5413 8.9118 0.5401 0.5360 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 -0.9418 0.4498 0.4486 0.4500 -0.9181 0.4558 -0.8767 0.4669 0.4553 0.4553 -0.9371 0.4459 -0.9020 0.4653 0.4692 -0.9139 0.4568 0.4587 -0.9118 0.4599 0.4640 1.5979 0.8236 0.8204 0.8172 1.6180 0.7762 1.6621 0.7671 0.8213 0.7939 1.6092 0.8287 1.6782 0.8108 0.7654 1.6268 0.8177 0.7765 1.6303 0.7724 0.8076 1.5979 0.8236 0.8204 0.8172 1.6180 0.7762 1.6621 0.7671 0.8213 0.7939 1.6092 0.8287 1.6782 0.8108 0.7654 1.6268 0.8177 0.7765 1.6303 0.7724 0.8076 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6905 0.6996 0.1566 0.1339 0.1180 0.1217 0.6995 0.7782 0.6629 0.1459 0.7677 0.7517 0.6827 0.1788 0.6286 0.7629 0.1302 0.6655 0.7720 0.1509 0.7742 0.6753 0 1 0 2 0 8 1 15 2 12 3 6 3 10 4 5 4 8 4 11 6 7 6 9 10 11 10 13 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007498118 -533.955829009915 0.55279 0.01664 0.56943 -0.20467 0.21652 0.01185 -0.72140 0.06004 -0.66136 0.87281 2.21850 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:-.5125,-1.1513,-1.451;-1.1187,-.3897,-1.3695;.3664,-.7569,-1.3098;.6925,-.2701,2.0407;-.3202,-2.7958,.7195;.2048,-3.5245,.3775;-.9098,.6952,2.0136;-1.5059,-.0087,2.2869;-.4779,-2.2215,-.0628;-.9841,.6993,1.0539;1.3966,-.9056,1.8132;.882,-1.6742,1.4894;1.8468,.1601,-.6182;1.7813,-.2195,.2926;2.743,-.013,-.9203;-1.9348,1.2595,-1.3761;-1.1079,1.7698,-1.237;-2.4517,1.4098,-.5792;.4906,2.5216,-1.0259;.7201,2.7873,-1.9216;1.0392,1.7287,-.8598; 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 387.9169299846 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 3.373e-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:-.5125,-1.1513,-1.451;-1.1187,-.3897,-1.3695;.3664,-.7569,-1.3098;.6925,-.2701,2.0407;-.3202,-2.7958,.7195;.2048,-3.5245,.3775;-.9098,.6952,2.0136;-1.5059,-.0087,2.2869;-.4779,-2.2215,-.0628;-.9841,.6993,1.0539;1.3966,-.9056,1.8132;.882,-1.6742,1.4894;1.8468,.1601,-.6182;1.7813,-.2195,.2926;2.743,-.013,-.9203;-1.9348,1.2595,-1.3761;-1.1079,1.7698,-1.237;-2.4517,1.4098,-.5792;.4906,2.5216,-1.0259;.7201,2.7873,-1.9216;1.0392,1.7287,-.8598; 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 829.9210 GEPOL Surface-area 685.0850 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00349311 387.91692998 -921.92042310 -1508.20376288 586.28333978 -0.06952371 -1064.68030721 530.67681410 2.00626875 35.000043906322 35.000043906322 70.000087812644 -35.077621370670 -3.122655242069 -38.200276612739 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 -530.4319 -530.2739 -530.0951 -530.0537 -529.9641 -529.8745 -529.8208 -30.5214 -30.3651 -30.1452 -30.0535 -29.8158 -29.6854 -29.4279 -16.2025 -16.0244 -15.9131 -15.8673 -15.7710 -15.5476 -15.5116 -13.3001 -12.7293 -12.5639 -12.4013 -12.1665 -11.9699 -11.5051 -10.2108 -10.1931 -9.9962 -9.9401 -9.9156 -9.8284 -9.7511 2.5415 4.2526 4.2952 5.0710 5.2920 6.4397 6.6413 7.2490 8.0874 8.6180 8.8050 9.1262 9.4963 9.7138 21.8714 22.2605 23.2426 23.4918 24.0769 24.3884 24.5168 25.0720 25.4051 25.8701 25.9530 26.5687 26.6831 27.4707 27.7029 27.7642 28.2684 28.6339 28.9548 29.4739 30.1494 30.8172 31.1138 31.4538 31.6909 32.5072 32.7976 33.1847 33.8761 34.3468 34.6173 35.8974 37.5326 38.5275 39.4775 45.8166 47.6162 47.9913 48.1712 48.2036 48.3337 48.4647 48.5214 48.5505 48.5760 48.7004 48.8003 48.8564 48.9516 49.0008 49.1909 49.2743 49.3413 49.5288 49.6821 50.6017 51.8768 52.1142 53.5139 54.0398 54.2490 55.0161 56.1019 65.2601 68.2036 68.5417 68.9676 69.1215 69.5582 70.0343 72.7337 73.9591 74.1858 74.5164 74.6988 74.9849 75.2490 686.2021 688.8901 690.9784 692.5285 694.3625 695.2666 696.6240 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 -0.942375 0.449859 0.448461 0.449939 -0.917993 0.455841 -0.876673 0.466934 0.455143 0.455438 -0.937064 0.445990 -0.901912 0.465265 0.469169 -0.913536 0.456703 0.458879 -0.912013 0.459870 0.464076 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 8.9424 0.5501 0.5515 0.5501 8.9180 0.5442 8.8767 0.5331 0.5449 0.5446 8.9371 0.5540 8.9019 0.5347 0.5308 8.9135 0.5433 0.5411 8.9120 0.5401 0.5359 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 -0.9424 0.4499 0.4485 0.4499 -0.9180 0.4558 -0.8767 0.4669 0.4551 0.4554 -0.9371 0.4460 -0.9019 0.4653 0.4692 -0.9135 0.4567 0.4589 -0.9120 0.4599 0.4641 1.5973 0.8237 0.8205 0.8173 1.6181 0.7762 1.6622 0.7671 0.8216 0.7936 1.6094 0.8286 1.6785 0.8109 0.7653 1.6276 0.8178 0.7763 1.6301 0.7725 0.8076 1.5973 0.8237 0.8205 0.8173 1.6181 0.7762 1.6622 0.7671 0.8216 0.7936 1.6094 0.8286 1.6785 0.8109 0.7653 1.6276 0.8178 0.7763 1.6301 0.7725 0.8076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6896 0.6997 0.1569 0.1350 0.1180 0.1219 0.6995 0.7782 0.6629 0.1460 0.7676 0.7517 0.6825 0.1792 0.6282 0.7629 0.1306 0.6656 0.7717 0.1510 0.7743 0.6749 0 1 0 2 0 8 1 15 2 12 3 6 3 10 4 5 4 8 4 11 6 7 6 9 10 11 10 13 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007501778 -533.955840741452 0.55725 0.01490 0.57215 -0.20843 0.21796 0.00954 -0.72337 0.06242 -0.66095 0.87425 2.22216 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:-.5125,-1.1513,-1.451;-1.1187,-.3897,-1.3695;.3664,-.7569,-1.3098;.6925,-.2701,2.0407;-.3202,-2.7958,.7195;.2048,-3.5245,.3775;-.9098,.6952,2.0136;-1.5059,-.0087,2.2869;-.4779,-2.2215,-.0628;-.9841,.6993,1.0539;1.3966,-.9056,1.8132;.882,-1.6742,1.4894;1.8468,.1601,-.6182;1.7813,-.2195,.2926;2.743,-.013,-.9203;-1.9348,1.2595,-1.3761;-1.1079,1.7698,-1.237;-2.4517,1.4098,-.5792;.4906,2.5216,-1.0259;.7201,2.7873,-1.9216;1.0392,1.7287,-.8598; 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 387.9169299846 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 3.373e-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 0.020 sec Total time needed 0.025 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:-.5125,-1.1513,-1.451;-1.1187,-.3897,-1.3695;.3664,-.7569,-1.3098;.6925,-.2701,2.0407;-.3202,-2.7958,.7195;.2048,-3.5245,.3775;-.9098,.6952,2.0136;-1.5059,-.0087,2.2869;-.4779,-2.2215,-.0628;-.9841,.6993,1.0539;1.3966,-.9056,1.8132;.882,-1.6742,1.4894;1.8468,.1601,-.6182;1.7813,-.2195,.2926;2.743,-.013,-.9203;-1.9348,1.2595,-1.3761;-1.1079,1.7698,-1.237;-2.4517,1.4098,-.5792;.4906,2.5216,-1.0259;.7201,2.7873,-1.9216;1.0392,1.7287,-.8598; 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 829.9210 GEPOL Surface-area 685.0850 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00350645 387.91692998 -921.92043644 -1508.20461921 586.28418277 -0.06952488 -1064.68123620 530.67772975 2.00626704 35.000043903914 35.000043903914 70.000087807828 -35.077647146255 -3.122656421368 -38.200303567623 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 -530.4335 -530.2751 -530.0967 -530.0533 -529.9664 -529.8754 -529.8229 -30.5219 -30.3657 -30.1457 -30.0541 -29.8164 -29.6858 -29.4284 -16.2030 -16.0249 -15.9136 -15.8678 -15.7714 -15.5480 -15.5121 -13.3006 -12.7299 -12.5644 -12.4017 -12.1669 -11.9705 -11.5056 -10.2112 -10.1937 -9.9964 -9.9407 -9.9159 -9.8287 -9.7515 2.5414 4.2524 4.2949 5.0707 5.2918 6.4395 6.6410 7.2488 8.0871 8.6177 8.8047 9.1258 9.4959 9.7135 21.8711 22.2602 23.2424 23.4914 24.0766 24.3881 24.5164 25.0716 25.4047 25.8697 25.9526 26.5684 26.6827 27.4705 27.7026 27.7638 28.2680 28.6335 28.9545 29.4736 30.1489 30.8168 31.1133 31.4534 31.6905 32.5067 32.7972 33.1843 33.8757 34.3464 34.6168 35.8970 37.5322 38.5271 39.4771 45.8162 47.6157 47.9909 48.1708 48.2032 48.3334 48.4643 48.5209 48.5501 48.5755 48.7000 48.8000 48.8559 48.9512 49.0005 49.1905 49.2738 49.3409 49.5284 49.6817 50.6014 51.8764 52.1138 53.5135 54.0394 54.2486 55.0157 56.1016 65.2597 68.2033 68.5412 68.9673 69.1211 69.5579 70.0340 72.7332 73.9587 74.1854 74.5161 74.6984 74.9845 75.2486 686.2010 688.8889 690.9772 692.5275 694.3610 695.2658 696.6227 -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 -0.942420 0.449886 0.448466 0.449953 -0.918021 0.455855 -0.876700 0.466953 0.455145 0.455457 -0.937072 0.445993 -0.901933 0.465270 0.469179 -0.913522 0.456693 0.458889 -0.912036 0.459878 0.464088 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 8.9424 0.5501 0.5515 0.5500 8.9180 0.5441 8.8767 0.5330 0.5449 0.5445 8.9371 0.5540 8.9019 0.5347 0.5308 8.9135 0.5433 0.5411 8.9120 0.5401 0.5359 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 -0.9424 0.4499 0.4485 0.4500 -0.9180 0.4559 -0.8767 0.4670 0.4551 0.4555 -0.9371 0.4460 -0.9019 0.4653 0.4692 -0.9135 0.4567 0.4589 -0.9120 0.4599 0.4641 1.5973 0.8237 0.8205 0.8173 1.6180 0.7762 1.6622 0.7671 0.8216 0.7935 1.6094 0.8286 1.6784 0.8109 0.7653 1.6276 0.8178 0.7763 1.6301 0.7725 0.8076 1.5973 0.8237 0.8205 0.8173 1.6180 0.7762 1.6622 0.7671 0.8216 0.7935 1.6094 0.8286 1.6784 0.8109 0.7653 1.6276 0.8178 0.7763 1.6301 0.7725 0.8076 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6896 0.6997 0.1569 0.1351 0.1180 0.1219 0.6995 0.7782 0.6628 0.1460 0.7676 0.7517 0.6825 0.1793 0.6282 0.7629 0.1307 0.6656 0.7717 0.1510 0.7743 0.6748 0 1 0 2 0 8 1 15 2 12 3 6 3 10 4 5 4 8 4 11 6 7 6 9 10 11 10 13 12 13 12 14 12 20 15 16 15 17 16 18 18 19 18 20 -0.007501778 -533.955854079857 0.55725 0.01480 0.57206 -0.20843 0.21806 0.00963 -0.72337 0.06238 -0.66099 0.87422 2.22208