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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.8546,-.0543,-.7023;-2.4264,-.0038,.1396;-1.1825,-.8436,-.6169;2.429,-.0135,.3058;.7039,-1.2069,-.4933;-.1612,2.2085,-1.6776;3.4441,-.2646,1.6218;4.2853,-.5378,1.245;-3.2964,.111,1.4085;-4.0131,.7271,1.2168;3.6317,.5901,2.0284;-3.737,-.7343,1.5542;-.0741,-1.821,-.5046;-.0057,-2.2983,-1.3393;1.825,.0763,-.4749;2.3924,.0338,-1.2511;-.2153,1.8818,-.7721;.6051,1.3552,-.6404;-1.2615,.7875,-.7433; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 290.7549240727 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 2.633e-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 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.8546,-.0543,-.7023;-2.4264,-.0038,.1396;-1.1825,-.8436,-.6169;2.429,-.0135,.3058;.7039,-1.2069,-.4933;-.1612,2.2085,-1.6776;3.4441,-.2646,1.6218;4.2853,-.5378,1.245;-3.2964,.111,1.4085;-4.0131,.7271,1.2168;3.6317,.5901,2.0284;-3.737,-.7343,1.5542;-.0741,-1.821,-.5046;-.0057,-2.2983,-1.3393;1.825,.0763,-.4749;2.3924,.0338,-1.2511;-.2153,1.8818,-.7721;.6051,1.3552,-.6404;-1.2615,.7875,-.7433; 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 1376 GEPOL Volume 716.2475 GEPOL Surface-area 600.0409 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16710057 290.75492407 -748.92202464 -1199.70045788 450.77843324 -0.13050204 -913.37334433 455.20624376 2.00650443 30.000001101312 30.000001101312 60.000002202625 -30.102502518748 -2.682189468464 -32.784691987212 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.5600 -531.0078 -530.6812 -530.6794 -530.6393 -530.5873 -32.0552 -30.9474 -30.8223 -30.6014 -30.5224 -30.0964 -17.4011 -17.0502 -16.5108 -16.4923 -16.3957 -16.2722 -16.2348 -13.8292 -13.2371 -12.7968 -12.7407 -12.3937 -11.9358 -10.9863 -10.5689 -10.5658 -10.4414 -10.3766 3.1011 3.6473 4.1342 4.6347 5.2709 6.0530 6.1772 6.7991 7.6844 8.4846 9.4560 9.6753 10.0540 20.4835 21.3488 22.3213 22.9023 23.6394 23.9029 24.1501 24.6234 24.9316 25.3999 25.7706 26.0721 26.3591 26.7485 27.4994 28.0569 28.4142 29.3496 30.2432 31.3172 31.4548 31.6304 31.9232 32.0226 32.2803 32.5267 33.8125 33.9691 36.2660 37.2567 38.2617 46.0257 46.5645 46.7118 47.4796 47.6334 47.7817 47.8613 47.8943 47.9668 48.0678 48.1929 48.3235 48.5046 48.5644 48.7384 48.8610 49.4007 49.7947 51.0913 51.2483 53.1462 53.3668 53.8029 64.8711 64.9938 67.5218 68.5390 69.4805 72.0426 72.1703 72.4854 73.7219 74.1769 75.5811 77.5201 78.3399 686.0791 688.6500 691.3674 693.5004 695.1179 697.9097 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.900579 0.509907 0.505239 0.482991 0.480309 0.476616 -0.864741 0.475688 -0.857477 0.485895 0.476347 0.485936 -0.900127 0.476153 -0.895357 0.474897 -0.894564 0.479142 0.503725 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9006 0.4901 0.4948 0.5170 0.5197 0.5234 8.8647 0.5243 8.8575 0.5141 0.5237 0.5141 8.9001 0.5238 8.8954 0.5251 8.8946 0.5209 0.4963 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9006 0.5099 0.5052 0.4830 0.4803 0.4766 -0.8647 0.4757 -0.8575 0.4859 0.4763 0.4859 -0.9001 0.4762 -0.8954 0.4749 -0.8946 0.4791 0.5037 1.6862 0.7670 0.7702 0.7909 0.7918 0.7579 1.6961 0.7581 1.7220 0.7487 0.7576 0.7487 1.6728 0.7586 1.7054 0.7590 1.6795 0.7911 0.7730 1.6862 0.7670 0.7702 0.7909 0.7918 0.7579 1.6961 0.7581 1.7220 0.7487 0.7576 0.7487 1.6728 0.7586 1.7054 0.7590 1.6795 0.7911 0.7730 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5571 0.5266 0.5421 0.2092 0.2439 0.1650 0.6242 0.6362 0.1529 0.7583 0.7589 0.7589 0.7493 0.7493 0.7586 0.7572 0.1306 0.6581 0.2314 0 1 0 2 0 18 1 8 2 12 3 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 12 13 14 15 14 17 16 17 16 18 -0.005490770 -458.126673859971 1.34527 -0.66069 0.68458 0.17909 0.00266 0.18175 -1.25442 -0.07663 -1.33105 1.50777 3.83244 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.8555,-.0511,-.7015;-2.4224,-.0007,.1436;-1.1863,-.8426,-.6219;2.4331,-.0127,.3039;.7014,-1.2134,-.4952;-.1587,2.2103,-1.6717;3.4455,-.2584,1.6246;4.2885,-.5368,1.2517;-3.299,.1109,1.4086;-4.0173,.7248,1.2161;3.6335,.5986,2.0222;-3.7369,-.7359,1.5532;-.0793,-1.8223,-.5077;-.0122,-2.2999,-1.3422;1.8273,.0716,-.4747;2.3936,.0321,-1.2525;-.2127,1.88,-.7676;.6058,1.3506,-.6403;-1.2598,.7883,-.7444; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 290.6977393881 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 2.635e-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 0.022 sec 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 288.9034938640 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 2.774e-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 1 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" 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9005 0.4900 0.4947 0.5173 0.5198 0.5233 8.8649 0.5242 8.8575 0.5141 0.5238 0.5141 8.8999 0.5237 8.8954 0.5252 8.8945 0.5210 0.4962 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9005 0.5100 0.5053 0.4827 0.4802 0.4767 -0.8649 0.4758 -0.8575 0.4859 0.4762 0.4859 -0.8999 0.4763 -0.8954 0.4748 -0.8945 0.4790 0.5038 1.6863 0.7668 0.7703 0.7912 0.7920 0.7578 1.6958 0.7581 1.7218 0.7487 0.7577 0.7487 1.6731 0.7585 1.7050 0.7591 1.6797 0.7913 0.7730 1.6863 0.7668 0.7703 0.7912 0.7920 0.7578 1.6958 0.7581 1.7218 0.7487 0.7577 0.7487 1.6731 0.7585 1.7050 0.7591 1.6797 0.7913 0.7730 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5572 0.5271 0.5417 0.2090 0.2435 0.1647 0.6249 0.6374 0.1519 0.7583 0.7590 0.7590 0.7493 0.7494 0.7585 0.7573 0.1307 0.6582 0.2317 0 1 0 2 0 18 1 8 2 12 3 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 12 13 14 15 14 17 16 17 16 18 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.900511 0.510007 0.505318 0.482744 0.480186 0.476671 -0.864868 0.475759 -0.857529 0.485889 0.476158 0.485916 -0.899867 0.476286 -0.895380 0.474823 -0.894456 0.479031 0.503823 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.5604 -531.0061 -530.6856 -530.6784 -530.6457 -530.5871 -32.0614 -30.9479 -30.8220 -30.6111 -30.5257 -30.1010 -17.4059 -17.0581 -16.5114 -16.4981 -16.3933 -16.2725 -16.2394 -13.8299 -13.2331 -12.7973 -12.7432 -12.3976 -11.9399 -10.9873 -10.5714 -10.5669 -10.4420 -10.3801 3.1019 3.6483 4.1341 4.6350 5.2680 6.0543 6.1747 6.8018 7.6856 8.4812 9.4597 9.6868 10.0558 20.4855 21.3444 22.3284 22.9027 23.6342 23.8871 24.1444 24.6296 24.9393 25.4059 25.7720 26.0766 26.3669 26.7615 27.4966 28.0583 28.4115 29.3476 30.2303 31.3065 31.4541 31.6306 31.9117 32.0251 32.2705 32.5212 33.8164 33.9665 36.2546 37.2930 38.2600 46.0206 46.5650 46.7044 47.4837 47.6309 47.7825 47.8543 47.8930 47.9612 48.0624 48.1938 48.3272 48.4979 48.5659 48.7290 48.8639 49.4056 49.7955 51.0952 51.2389 53.1607 53.3777 53.8178 64.8674 64.9979 67.5347 68.5414 69.4770 72.0436 72.1686 72.4812 73.7343 74.1473 75.5964 77.5375 78.3700 686.0768 688.6425 691.3706 693.5000 695.1040 697.9040 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.8732,.0151,-.6834;-2.3379,.0624,.227;-1.2652,-.8235,-.7251;2.5175,.0052,.2651;.6485,-1.3498,-.5354;-.1079,2.2479,-1.5482;3.4749,-.1299,1.6836;4.3565,-.516,1.3925;-3.3523,.1088,1.4102;-4.1041,.6753,1.2023;3.6701,.7753,1.8938;-3.7357,-.769,1.5313;-.1879,-1.8507,-.5728;-.1473,-2.333,-1.4033;1.8741,-.0269,-.4705;2.4195,-.0026,-1.2812;-.1579,1.843,-.6744;.6203,1.2551,-.6383;-1.2241,.8067,-.7677; -458.16713060 290.69773939 -748.86486999 -1199.58729482 450.72242483 -0.13049701 -913.38047767 455.21334706 2.00648879 30.000002681820 30.000002681820 60.000005363639 -30.103238018827 -2.682189281739 -32.785427300566 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 1377 GEPOL Volume 721.2361 GEPOL Surface-area 607.4327 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.5840 -530.9631 -530.7254 -530.7065 -530.6994 -530.5302 -32.0909 -30.9046 -30.7442 -30.6966 -30.4712 -30.0640 -17.4186 -17.1221 -16.5561 -16.4732 -16.3386 -16.1837 -16.0623 -13.8229 -13.1227 -12.7720 -12.7140 -12.4161 -11.9966 -10.9810 -10.6225 -10.5478 -10.3886 -10.3705 3.0474 3.6028 4.0335 4.6158 5.1340 6.0366 6.0629 6.7537 7.5690 8.3011 9.3150 9.6636 9.8525 20.5740 21.1687 22.4760 22.9558 23.4946 23.5374 23.9978 24.6949 25.1221 25.3888 25.7852 26.1551 26.4137 27.0008 27.3146 28.0790 28.3483 29.2167 29.9729 30.9466 31.3706 31.6193 31.6656 32.0637 32.1324 32.4262 33.8003 33.9474 35.8132 37.6060 37.9072 45.9009 46.5745 46.6318 47.5255 47.6788 47.6966 47.8585 47.9371 47.9726 48.0075 48.3269 48.3356 48.4738 48.5536 48.7149 49.0343 49.5340 49.7163 50.9242 51.2777 53.0585 53.6278 54.0554 64.3950 64.6894 67.4370 68.3834 69.1902 71.3765 72.0293 72.0789 73.3013 73.4692 75.1995 76.6050 78.0430 685.9858 688.3296 690.9920 693.1634 694.6852 697.4131 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.895466 0.511623 0.506982 0.476885 0.477173 0.477870 -0.865638 0.473912 -0.859482 0.484911 0.474020 0.484731 -0.892487 0.478280 -0.893687 0.471548 -0.892729 0.476616 0.504938 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8955 0.4884 0.4930 0.5231 0.5228 0.5221 8.8656 0.5261 8.8595 0.5151 0.5260 0.5153 8.8925 0.5217 8.8937 0.5285 8.8927 0.5234 0.4951 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8955 0.5116 0.5070 0.4769 0.4772 0.4779 -0.8656 0.4739 -0.8595 0.4849 0.4740 0.4847 -0.8925 0.4783 -0.8937 0.4715 -0.8927 0.4766 0.5049 1.6943 0.7617 0.7692 0.7971 0.7946 0.7568 1.6905 0.7613 1.7141 0.7499 0.7588 0.7498 1.6818 0.7562 1.6983 0.7621 1.6824 0.7954 0.7723 1.6943 0.7617 0.7692 0.7971 0.7946 0.7568 1.6905 0.7613 1.7141 0.7499 0.7588 0.7498 1.6818 0.7562 1.6983 0.7621 1.6824 0.7954 0.7723 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5621 0.5367 0.5360 0.1984 0.2324 0.1579 0.6383 0.6616 0.1310 0.7578 0.7619 0.7594 0.7502 0.7504 0.7570 0.7614 0.1337 0.6587 0.2368 0 1 0 2 0 18 1 8 2 12 3 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 12 13 14 15 14 17 16 17 16 18 -0.005419626 -458.121831341947 1.47773 -0.74622 0.73151 0.10072 0.01143 0.11215 -1.55722 -0.12426 -1.68148 1.83713 4.66962 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.8571,-.0352,-.7006;-2.4248,.0103,.1428;-1.2029,-.8356,-.63;2.4484,-.0133,.3007;.6873,-1.248,-.507;-.1434,2.217,-1.6436;3.4567,-.2299,1.6437;4.3036,-.5199,1.2748;-3.3088,.11,1.4058;-4.0358,.7134,1.2156;3.6413,.6451,1.987;-3.7339,-.7431,1.5497;-.1058,-1.8324,-.5269;-.0479,-2.3057,-1.364;1.8391,.0459,-.4723;2.404,.0181,-1.254;-.1954,1.8717,-.7458;.6142,1.3293,-.6383;-1.2502,.7954,-.733; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 290.3205761835 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 2.635e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.8571,-.0352,-.7006;-2.4248,.0103,.1428;-1.2029,-.8356,-.63;2.4484,-.0133,.3007;.6873,-1.248,-.507;-.1434,2.217,-1.6436;3.4567,-.2299,1.6437;4.3036,-.5199,1.2748;-3.3088,.11,1.4058;-4.0358,.7134,1.2156;3.6413,.6451,1.987;-3.7339,-.7431,1.5497;-.1058,-1.8324,-.5269;-.0479,-2.3057,-1.364;1.8391,.0459,-.4723;2.404,.0181,-1.254;-.1954,1.8717,-.7458;.6142,1.3293,-.6383;-1.2502,.7954,-.733; 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 1367 GEPOL Volume 716.7378 GEPOL Surface-area 601.1176 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16695326 290.32057618 -748.48752945 -1198.81987824 450.33234879 -0.13067281 -913.40179838 455.23484512 2.00644087 30.000008501155 30.000008501155 60.000017002311 -30.105905107177 -2.682048585559 -32.787953692736 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.5702 -531.0038 -530.6884 -530.6715 -530.6476 -530.5557 -32.0946 -30.9484 -30.8073 -30.6514 -30.5331 -30.1124 -17.4316 -17.1001 -16.5170 -16.5144 -16.3713 -16.2738 -16.2283 -13.8341 -13.2087 -12.7890 -12.7539 -12.4090 -11.9627 -10.9939 -10.5837 -10.5727 -10.4322 -10.3835 3.1039 3.6523 4.1365 4.6347 5.2581 6.0599 6.1746 6.8128 7.6821 8.4537 9.4513 9.7312 10.0641 20.4767 21.3774 22.3200 22.9252 23.6197 23.8589 24.1379 24.6410 24.9827 25.4021 25.7881 26.1059 26.3947 26.8633 27.4963 28.0476 28.3914 29.3573 30.1961 31.2660 31.4599 31.6107 31.8828 32.0288 32.2297 32.5061 33.8332 33.9569 36.2567 37.3553 38.2226 46.0061 46.5478 46.6740 47.4837 47.6161 47.7920 47.8297 47.8919 47.9438 48.0353 48.2170 48.3506 48.4974 48.5516 48.6828 48.8957 49.4086 49.8043 51.1269 51.2315 53.2074 53.4688 53.8844 64.8827 64.9961 67.5486 68.5026 69.4210 72.0810 72.1866 72.4917 73.7522 73.9862 75.5605 77.5846 78.5127 686.0861 688.6367 691.3695 693.4522 695.0280 697.8895 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.899962 0.510166 0.505857 0.481110 0.479456 0.477009 -0.864736 0.474862 -0.857714 0.485759 0.475369 0.485773 -0.898156 0.476898 -0.894688 0.473974 -0.894152 0.478586 0.504589 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9000 0.4898 0.4941 0.5189 0.5205 0.5230 8.8647 0.5251 8.8577 0.5142 0.5246 0.5142 8.8982 0.5231 8.8947 0.5260 8.8942 0.5214 0.4954 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9000 0.5102 0.5059 0.4811 0.4795 0.4770 -0.8647 0.4749 -0.8577 0.4858 0.4754 0.4858 -0.8982 0.4769 -0.8947 0.4740 -0.8942 0.4786 0.5046 1.6870 0.7669 0.7701 0.7930 0.7927 0.7576 1.6950 0.7591 1.7214 0.7488 0.7581 0.7489 1.6749 0.7579 1.7038 0.7598 1.6800 0.7921 0.7723 1.6870 0.7669 0.7701 0.7930 0.7927 0.7576 1.6950 0.7591 1.7214 0.7488 0.7581 0.7489 1.6749 0.7579 1.7038 0.7598 1.6800 0.7921 0.7723 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.5577 0.5300 0.5399 0.2084 0.2404 0.1626 0.6290 0.6439 0.1463 0.7582 0.7601 0.7596 0.7494 0.7495 0.7580 0.7583 0.1316 0.6581 0.2329 0 1 0 2 0 18 1 8 2 12 3 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 12 13 14 15 14 17 16 17 16 18 -0.005472225 -458.126735541444 1.34490 -0.69264 0.65226 0.17686 0.00648 0.18334 -1.32604 -0.09166 -1.41770 1.57128 3.99388 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.8592,-.0396,-.7007;-2.4253,.0076,.145;-1.1986,-.8378,-.6296;2.4369,-.023,.3025;.6871,-1.2359,-.5036;-.1428,2.2174,-1.6504;3.4557,-.2328,1.6376;4.298,-.5308,1.2787;-3.3064,.1095,1.4088;-4.0318,.7146,1.2148;3.6446,.6466,1.988;-3.7341,-.7431,1.551;-.0999,-1.8338,-.5236;-.0374,-2.3046,-1.3624;1.834,.0511,-.4787;2.4038,.0198,-1.2538;-.1983,1.8747,-.7507;.6173,1.3386,-.6307;-1.2549,.795,-.7376; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 290.2337842074 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 2.646e-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 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.8592,-.0396,-.7007;-2.4253,.0076,.145;-1.1986,-.8378,-.6296;2.4369,-.023,.3025;.6871,-1.2359,-.5036;-.1428,2.2174,-1.6504;3.4557,-.2328,1.6376;4.298,-.5308,1.2787;-3.3064,.1095,1.4088;-4.0318,.7146,1.2148;3.6446,.6466,1.988;-3.7341,-.7431,1.551;-.0999,-1.8338,-.5236;-.0374,-2.3046,-1.3624;1.834,.0511,-.4787;2.4038,.0198,-1.2538;-.1983,1.8747,-.7507;.6173,1.3386,-.6307;-1.2549,.795,-.7376; 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 1369 GEPOL Volume 717.1657 GEPOL Surface-area 601.1717 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16709933 290.23378421 -748.40088354 -1198.66789501 450.26701147 -0.13041972 -913.37505793 455.20795860 2.00650063 30.000005262799 30.000005262799 60.000010525599 -30.102310499244 -2.681825996369 -32.784136495613 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.5765 -531.0080 -530.6908 -530.6757 -530.6671 -530.5781 -32.0665 -30.9429 -30.8038 -30.6187 -30.5189 -30.1063 -17.4125 -17.0649 -16.5101 -16.4968 -16.3823 -16.2697 -16.2269 -13.8279 -13.2220 -12.7870 -12.7435 -12.4016 -11.9459 -10.9899 -10.5752 -10.5694 -10.4417 -10.3797 3.0955 3.6450 4.1263 4.6266 5.2597 6.0534 6.1677 6.7917 7.6661 8.4409 9.4111 9.6755 10.0322 20.4985 21.3762 22.3349 22.9365 23.6285 23.8766 24.1242 24.6261 24.9371 25.4107 25.7688 26.0794 26.3662 26.8114 27.4955 28.0467 28.4041 29.3391 30.1929 31.3076 31.4519 31.6002 31.8958 32.0171 32.1855 32.4802 33.8141 33.9498 36.2212 37.3354 38.2207 45.9955 46.5611 46.6965 47.4865 47.6412 47.7972 47.8482 47.8924 47.9543 48.0531 48.2097 48.3348 48.4937 48.5579 48.7004 48.8648 49.3930 49.7979 51.1271 51.2232 53.1708 53.4100 53.8387 64.8575 64.9524 67.4915 68.4700 69.4480 72.0298 72.1484 72.4412 73.6925 74.0154 75.4353 77.5071 78.3236 686.0562 688.6142 691.3316 693.4295 695.0026 697.8672 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.900454 0.510126 0.505517 0.481689 0.479769 0.476928 -0.865031 0.475157 -0.857556 0.485879 0.475918 0.485890 -0.898869 0.476686 -0.894719 0.474468 -0.894598 0.478838 0.504362 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9005 0.4899 0.4945 0.5183 0.5202 0.5231 8.8650 0.5248 8.8576 0.5141 0.5241 0.5141 8.8989 0.5233 8.8947 0.5255 8.8946 0.5212 0.4956 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9005 0.5101 0.5055 0.4817 0.4798 0.4769 -0.8650 0.4752 -0.8576 0.4859 0.4759 0.4859 -0.8989 0.4767 -0.8947 0.4745 -0.8946 0.4788 0.5044 1.6866 0.7667 0.7702 0.7923 0.7923 0.7576 1.6949 0.7587 1.7218 0.7487 0.7579 0.7488 1.6744 0.7581 1.7050 0.7594 1.6795 0.7917 0.7723 1.6866 0.7667 0.7702 0.7923 0.7923 0.7576 1.6949 0.7587 1.7218 0.7487 0.7579 0.7488 1.6744 0.7581 1.7050 0.7594 1.6795 0.7917 0.7723 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5571 0.5288 0.5405 0.2089 0.2417 0.1631 0.6277 0.6413 0.1484 0.7581 0.7595 0.7592 0.7493 0.7494 0.7582 0.7577 0.1316 0.6577 0.2323 0 1 0 2 0 18 1 8 2 12 3 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 12 13 14 15 14 17 16 17 16 18 -0.005473509 -458.126825142102 1.35239 -0.68019 0.67220 0.17957 0.00462 0.18419 -1.29672 -0.08703 -1.38375 1.54937 3.93817 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.8591,-.0324,-.701;-2.432,.0115,.1401;-1.2053,-.8345,-.6295;2.4428,-.0252,.3005;.6808,-1.25,-.5118;-.1355,2.2194,-1.6385;3.4604,-.217,1.644;4.3041,-.5233,1.291;-3.3097,.1089,1.407;-4.0393,.7094,1.2149;3.6498,.6681,1.9749;-3.7318,-.7462,1.5502;-.1111,-1.8389,-.5327;-.0545,-2.307,-1.3732;1.838,.039,-.4783;2.4072,.0127,-1.255;-.1892,1.8714,-.741;.6225,1.3287,-.6295;-1.2497,.7987,-.7275; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 290.0857200071 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 2.645e-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 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.8591,-.0324,-.701;-2.432,.0115,.1401;-1.2053,-.8345,-.6295;2.4428,-.0252,.3005;.6808,-1.25,-.5118;-.1355,2.2194,-1.6385;3.4604,-.217,1.644;4.3041,-.5233,1.291;-3.3097,.1089,1.407;-4.0393,.7094,1.2149;3.6498,.6681,1.9749;-3.7318,-.7462,1.5502;-.1111,-1.8389,-.5327;-.0545,-2.307,-1.3732;1.838,.039,-.4783;2.4072,.0127,-1.255;-.1892,1.8714,-.741;.6225,1.3287,-.6295;-1.2497,.7987,-.7275; 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 1369 GEPOL Volume 717.3726 GEPOL Surface-area 601.5066 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16708502 290.08572001 -748.25280503 -1198.36882615 450.11602113 -0.13042634 -913.37672333 455.20963831 2.00649689 30.000007092037 30.000007092037 60.000014184075 -30.102724625462 -2.681758179601 -32.784482805063 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.5679 -531.0055 -530.6856 -530.6732 -530.6590 -530.5752 -32.0724 -30.9428 -30.7993 -30.6265 -30.5192 -30.1101 -17.4160 -17.0742 -16.5103 -16.5000 -16.3734 -16.2725 -16.2243 -13.8271 -13.2154 -12.7822 -12.7452 -12.4015 -11.9509 -10.9903 -10.5758 -10.5701 -10.4390 -10.3823 3.0966 3.6458 4.1263 4.6276 5.2551 6.0545 6.1660 6.7964 7.6648 8.4347 9.4083 9.6905 10.0367 20.4931 21.4002 22.3233 22.9560 23.6257 23.8774 24.1261 24.6299 24.9490 25.4045 25.7736 26.0922 26.3680 26.8415 27.4940 28.0396 28.3927 29.3517 30.1799 31.2874 31.4558 31.5890 31.8882 32.0191 32.1772 32.4783 33.8211 33.9469 36.2395 37.3252 38.2018 45.9895 46.5543 46.6932 47.4818 47.6418 47.8000 47.8470 47.8919 47.9532 48.0475 48.2151 48.3418 48.5014 48.5486 48.6828 48.8717 49.3905 49.8060 51.1444 51.2235 53.1830 53.4501 53.8603 64.8697 64.9530 67.5001 68.4619 69.4279 72.0565 72.1592 72.4341 73.6998 73.9514 75.4378 77.5177 78.3691 686.0556 688.6161 691.3335 693.4233 694.9794 697.8786 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.900132 0.510058 0.505492 0.481210 0.479422 0.476948 -0.865234 0.475181 -0.857535 0.485866 0.475574 0.485832 -0.898008 0.476711 -0.894610 0.474381 -0.894382 0.478680 0.504545 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9001 0.4899 0.4945 0.5188 0.5206 0.5231 8.8652 0.5248 8.8575 0.5141 0.5244 0.5142 8.8980 0.5233 8.8946 0.5256 8.8944 0.5213 0.4955 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9001 0.5101 0.5055 0.4812 0.4794 0.4769 -0.8652 0.4752 -0.8575 0.4859 0.4756 0.4858 -0.8980 0.4767 -0.8946 0.4744 -0.8944 0.4787 0.5045 1.6870 0.7670 0.7703 0.7928 0.7926 0.7576 1.6943 0.7587 1.7219 0.7487 0.7581 0.7488 1.6752 0.7581 1.7046 0.7595 1.6797 0.7919 0.7720 1.6870 0.7670 0.7703 0.7928 0.7926 0.7576 1.6943 0.7587 1.7219 0.7487 0.7581 0.7488 1.6752 0.7581 1.7046 0.7595 1.6797 0.7919 0.7720 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.5573 0.5301 0.5398 0.2090 0.2406 0.1623 0.6290 0.6436 0.1464 0.7581 0.7596 0.7594 0.7493 0.7494 0.7582 0.7579 0.1321 0.6574 0.2328 0 1 0 2 0 18 1 8 2 12 3 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 12 13 14 15 14 17 16 17 16 18 -0.005467196 -458.126871050944 1.34336 -0.68959 0.65377 0.17458 0.00660 0.18118 -1.31033 -0.09092 -1.40125 1.55684 3.95717 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.8607,-.0243,-.7;-2.4334,.0178,.141;-1.2142,-.8315,-.6336;2.4449,-.0318,.3;.6704,-1.2641,-.5216;-.1231,2.22,-1.6236;3.4681,-.1961,1.6486;4.3115,-.5076,1.3007;-3.3152,.1078,1.4058;-4.0485,.7036,1.2133;3.6574,.6933,1.9632;-3.7317,-.7501,1.5482;-.1252,-1.8461,-.5438;-.0741,-2.31,-1.387;1.841,.0245,-.4793;2.4117,.0004,-1.2549;-.1777,1.8664,-.7286;.6312,1.3187,-.6217;-1.2443,.8024,-.7219; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 289.8925042878 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 2.648e-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 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.8607,-.0243,-.7;-2.4334,.0178,.141;-1.2142,-.8315,-.6336;2.4449,-.0318,.3;.6704,-1.2641,-.5216;-.1231,2.22,-1.6236;3.4681,-.1961,1.6486;4.3115,-.5076,1.3007;-3.3152,.1078,1.4058;-4.0485,.7036,1.2133;3.6574,.6933,1.9632;-3.7317,-.7501,1.5482;-.1252,-1.8461,-.5438;-.0741,-2.31,-1.387;1.841,.0245,-.4793;2.4117,.0004,-1.2549;-.1777,1.8664,-.7286;.6312,1.3187,-.6217;-1.2443,.8024,-.7219; 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 1368 GEPOL Volume 717.5994 GEPOL Surface-area 601.9022 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -458.16706112 289.89250429 -748.05956541 -1197.97838262 449.91881721 -0.13035112 -913.38007494 455.21301381 2.00648937 30.000007908526 30.000007908526 60.000015817052 -30.103243848621 -2.681682311918 -32.784926160540 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.5694 -531.0036 -530.6860 -530.6629 -530.6591 -530.5735 -32.0763 -30.9426 -30.7986 -30.6315 -30.5233 -30.1160 -17.4209 -17.0781 -16.5105 -16.5021 -16.3651 -16.2785 -16.2287 -13.8261 -13.2135 -12.7804 -12.7471 -12.4026 -11.9530 -10.9913 -10.5782 -10.5705 -10.4405 -10.3819 3.0972 3.6480 4.1301 4.6266 5.2531 6.0554 6.1776 6.7956 7.6598 8.4226 9.3942 9.6901 10.0336 20.4983 21.4091 22.3252 22.9717 23.6219 23.8710 24.1201 24.6268 24.9549 25.4088 25.7819 26.0976 26.3784 26.8644 27.5050 28.0364 28.3888 29.3495 30.1804 31.2674 31.4556 31.5668 31.8905 32.0200 32.1617 32.4660 33.8260 33.9444 36.2261 37.3487 38.1847 45.9819 46.5533 46.6886 47.4844 47.6453 47.8048 47.8432 47.8916 47.9509 48.0428 48.2180 48.3447 48.4950 48.5487 48.6655 48.8643 49.3858 49.8107 51.1586 51.2135 53.1907 53.4766 53.8696 64.8713 64.9814 67.4932 68.4456 69.4081 72.0612 72.1520 72.4712 73.7104 73.8859 75.4078 77.5193 78.3614 686.0579 688.6115 691.3224 693.4018 694.9413 697.8696 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.899994 0.510141 0.505476 0.480814 0.479119 0.477004 -0.865265 0.474912 -0.857536 0.485857 0.475285 0.485803 -0.897376 0.476814 -0.894343 0.474288 -0.894427 0.478654 0.504774 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.9000 0.4899 0.4945 0.5192 0.5209 0.5230 8.8653 0.5251 8.8575 0.5141 0.5247 0.5142 8.8974 0.5232 8.8943 0.5257 8.8944 0.5213 0.4952 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.9000 0.5101 0.5055 0.4808 0.4791 0.4770 -0.8653 0.4749 -0.8575 0.4859 0.4753 0.4858 -0.8974 0.4768 -0.8943 0.4743 -0.8944 0.4787 0.5048 1.6872 0.7669 0.7705 0.7933 0.7928 0.7576 1.6939 0.7589 1.7218 0.7487 0.7584 0.7488 1.6759 0.7580 1.7046 0.7596 1.6797 0.7921 0.7718 1.6872 0.7669 0.7705 0.7933 0.7928 0.7576 1.6939 0.7589 1.7218 0.7487 0.7584 0.7488 1.6759 0.7580 1.7046 0.7596 1.6797 0.7921 0.7718 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5572 0.5314 0.5388 0.2090 0.2394 0.1614 0.6305 0.6458 0.1444 0.7580 0.7599 0.7597 0.7493 0.7495 0.7581 0.7580 0.1329 0.6568 0.2334 0 1 0 2 0 18 1 8 2 12 3 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 12 13 14 15 14 17 16 17 16 18 -0.005460546 -458.126911293912 1.34038 -0.69749 0.64289 0.17145 0.00883 0.18028 -1.32294 -0.09465 -1.41759 1.56696 3.98289 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.8652,.0032,-.6979;-2.4434,.0358,.1398;-1.2428,-.8213,-.6486;2.4516,-.0539,.2995;.6382,-1.31,-.5453;-.0833,2.2227,-1.575;3.4914,-.1288,1.6642;4.3328,-.4619,1.3335;-3.3315,.1037,1.4017;-4.0766,.6849,1.2091;3.681,.7829,1.9166;-3.7311,-.7629,1.5417;-.1709,-1.8697,-.5809;-.1328,-2.3156,-1.435;1.8486,-.0251,-.4812;2.423,-.0406,-1.2542;-.1377,1.8509,-.6872;.6615,1.2835,-.5986;-1.2251,.8157,-.6967; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 289.1785761202 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 2.661e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.033 sec Total time needed 0.038 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.8652,.0032,-.6979;-2.4434,.0358,.1398;-1.2428,-.8213,-.6486;2.4516,-.0539,.2995;.6382,-1.31,-.5453;-.0833,2.2227,-1.575;3.4914,-.1288,1.6642;4.3328,-.4619,1.3335;-3.3315,.1037,1.4017;-4.0766,.6849,1.2091;3.681,.7829,1.9166;-3.7311,-.7629,1.5417;-.1709,-1.8697,-.5809;-.1328,-2.3156,-1.435;1.8486,-.0251,-.4812;2.423,-.0406,-1.2542;-.1377,1.8509,-.6872;.6615,1.2835,-.5986;-1.2251,.8157,-.6967; 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 1367 GEPOL Volume 718.8743 GEPOL Surface-area 603.8642 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16695431 289.17857612 -747.34553043 -1196.56069354 449.21516312 -0.13029169 -913.36286636 455.19591205 2.00652695 30.000008119223 30.000008119223 60.000016238445 -30.101019431340 -2.681144270519 -32.782163701858 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.5789 -531.0042 -530.6876 -530.6811 -530.6378 -530.5824 -32.0733 -30.9376 -30.7750 -30.6320 -30.5094 -30.1244 -17.4233 -17.0747 -16.5084 -16.4994 -16.3364 -16.2899 -16.2031 -13.8189 -13.2059 -12.7625 -12.7464 -12.4017 -11.9572 -10.9929 -10.5838 -10.5681 -10.4438 -10.3776 3.0856 3.6428 4.1208 4.6169 5.2373 6.0533 6.1732 6.7797 7.6254 8.3755 9.3136 9.6585 10.0067 20.5259 21.4493 22.3292 23.0308 23.6066 23.8575 24.0971 24.6102 24.9590 25.4180 25.7818 26.1030 26.3781 26.9225 27.4993 28.0234 28.3685 29.3325 30.1574 31.1697 31.4353 31.5315 31.8774 32.0188 32.0963 32.4241 33.8260 33.9196 36.1929 37.3587 38.1328 45.9456 46.5538 46.6873 47.4881 47.6643 47.8252 47.8441 47.8921 47.9496 48.0365 48.2363 48.3571 48.4766 48.5439 48.6305 48.8590 49.3607 49.8239 51.1796 51.2067 53.1905 53.5354 53.8807 64.8690 64.9344 67.4330 68.3549 69.3349 72.0476 72.1116 72.4168 73.6444 73.7288 75.1766 77.4622 78.2567 686.0314 688.5750 691.2579 693.3170 694.8002 697.8299 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.899793 0.510316 0.505311 0.479498 0.478351 0.477143 -0.865573 0.474257 -0.857533 0.485882 0.474637 0.485787 -0.895751 0.477114 -0.893274 0.474273 -0.894634 0.478637 0.505351 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8998 0.4897 0.4947 0.5205 0.5216 0.5229 8.8656 0.5257 8.8575 0.5141 0.5254 0.5142 8.8958 0.5229 8.8933 0.5257 8.8946 0.5214 0.4946 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8998 0.5103 0.5053 0.4795 0.4784 0.4771 -0.8656 0.4743 -0.8575 0.4859 0.4746 0.4858 -0.8958 0.4771 -0.8933 0.4743 -0.8946 0.4786 0.5054 1.6878 0.7668 0.7710 0.7946 0.7930 0.7575 1.6923 0.7595 1.7219 0.7487 0.7591 0.7489 1.6777 0.7577 1.7052 0.7596 1.6797 0.7925 0.7708 1.6878 0.7668 0.7710 0.7946 0.7930 0.7575 1.6923 0.7595 1.7219 0.7487 0.7591 0.7489 1.6777 0.7577 1.7052 0.7596 1.6797 0.7925 0.7708 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.5570 0.5354 0.5356 0.2090 0.2359 0.1587 0.6346 0.6522 0.1383 0.7578 0.7605 0.7604 0.7493 0.7495 0.7579 0.7581 0.1358 0.6543 0.2356 0 1 0 2 0 18 1 8 2 12 3 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 12 13 14 15 14 17 16 17 16 18 -0.005439858 -458.126970736275 1.32867 -0.71859 0.61008 0.16671 0.01606 0.18277 -1.36386 -0.10547 -1.46933 1.60141 4.07047 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.8655,.0098,-.6969;-2.4447,.0407,.1404;-1.2496,-.819,-.6527;2.4501,-.058,.3012;.6291,-1.3205,-.5474;-.0717,2.2232,-1.5604;3.497,-.1098,1.6612;4.3392,-.4433,1.336;-3.3354,.1036,1.4003;-4.083,.681,1.2063;3.6843,.8013,1.9094;-3.7308,-.7651,1.5388;-.1828,-1.8755,-.5906;-.1448,-2.3136,-1.4486;1.8475,-.0396,-.4804;2.4226,-.0551,-1.2523;-.1258,1.8446,-.6751;.6707,1.2713,-.5929;-1.2186,.8176,-.6907; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 289.1753972586 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 2.659e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.022 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.8655,.0098,-.6969;-2.4447,.0407,.1404;-1.2496,-.819,-.6527;2.4501,-.058,.3012;.6291,-1.3205,-.5474;-.0717,2.2232,-1.5604;3.497,-.1098,1.6612;4.3392,-.4433,1.336;-3.3354,.1036,1.4003;-4.083,.681,1.2063;3.6843,.8013,1.9094;-3.7308,-.7651,1.5388;-.1828,-1.8755,-.5906;-.1448,-2.3136,-1.4486;1.8475,-.0396,-.4804;2.4226,-.0551,-1.2523;-.1258,1.8446,-.6751;.6707,1.2713,-.5929;-1.2186,.8176,-.6907; 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 1367 GEPOL Volume 718.7779 GEPOL Surface-area 603.8912 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16697058 289.17539726 -747.34236783 -1196.55433118 449.21196335 -0.13017674 -913.37307438 455.20610381 2.00650445 30.000008507228 30.000008507228 60.000017014455 -30.102122324224 -2.681240757306 -32.783363081530 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.5804 -531.0061 -530.6884 -530.6786 -530.6521 -530.5837 -32.0730 -30.9397 -30.7876 -30.6278 -30.5212 -30.1283 -17.4259 -17.0733 -16.5101 -16.4983 -16.3348 -16.2936 -16.2291 -13.8186 -13.2120 -12.7681 -12.7496 -12.4025 -11.9548 -10.9938 -10.5840 -10.5679 -10.4469 -10.3842 3.0881 3.6451 4.1265 4.6174 5.2416 6.0533 6.1869 6.7804 7.6272 8.3791 9.3104 9.6592 10.0087 20.5293 21.4450 22.3301 23.0374 23.6009 23.8544 24.0937 24.6015 24.9575 25.4249 25.7878 26.0996 26.3859 26.9164 27.5042 28.0257 28.3718 29.3301 30.1692 31.1482 31.4325 31.5322 31.8939 32.0237 32.1003 32.4199 33.8363 33.9185 36.1897 37.3565 38.1347 45.9460 46.5538 46.6889 47.4874 47.6618 47.8223 47.8464 47.8906 47.9503 48.0389 48.2261 48.3470 48.4699 48.5477 48.6326 48.8385 49.3611 49.8298 51.1734 51.2113 53.1877 53.5286 53.8750 64.8684 64.9833 67.4391 68.3612 69.3347 72.0549 72.1111 72.4809 73.6425 73.7479 75.1762 77.4602 78.2609 686.0332 688.5733 691.2494 693.3217 694.7967 697.8316 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.899927 0.510380 0.505187 0.479763 0.478273 0.477118 -0.866124 0.474494 -0.857515 0.485929 0.474748 0.485805 -0.895557 0.477062 -0.893114 0.474307 -0.895082 0.478811 0.505440 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8999 0.4896 0.4948 0.5202 0.5217 0.5229 8.8661 0.5255 8.8575 0.5141 0.5253 0.5142 8.8956 0.5229 8.8931 0.5257 8.8951 0.5212 0.4946 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8999 0.5104 0.5052 0.4798 0.4783 0.4771 -0.8661 0.4745 -0.8575 0.4859 0.4747 0.4858 -0.8956 0.4771 -0.8931 0.4743 -0.8951 0.4788 0.5054 1.6875 0.7667 0.7712 0.7942 0.7930 0.7575 1.6916 0.7592 1.7220 0.7486 0.7589 0.7488 1.6779 0.7577 1.7057 0.7595 1.6792 0.7924 0.7706 1.6875 0.7667 0.7712 0.7942 0.7930 0.7575 1.6916 0.7592 1.7220 0.7486 0.7589 0.7488 1.6779 0.7577 1.7057 0.7595 1.6792 0.7924 0.7706 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.5568 0.5361 0.5348 0.2091 0.2353 0.1583 0.6347 0.6530 0.1375 0.7578 0.7604 0.7603 0.7493 0.7494 0.7579 0.7580 0.1370 0.6530 0.2363 0 1 0 2 0 18 1 8 2 12 3 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 12 13 14 15 14 17 16 17 16 18 -0.005440061 -458.126986344824 1.32821 -0.71764 0.61057 0.16946 0.01842 0.18788 -1.36310 -0.10504 -1.46814 1.60110 4.06968 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 O H H H H H O H O H H H O H O H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.8655,.0098,-.6969;-2.4447,.0407,.1404;-1.2496,-.819,-.6527;2.4501,-.058,.3012;.6291,-1.3205,-.5474;-.0717,2.2232,-1.5604;3.497,-.1098,1.6612;4.3392,-.4433,1.336;-3.3354,.1036,1.4003;-4.083,.681,1.2063;3.6843,.8013,1.9094;-3.7308,-.7651,1.5388;-.1828,-1.8755,-.5906;-.1448,-2.3136,-1.4486;1.8475,-.0396,-.4804;2.4226,-.0551,-1.2523;-.1258,1.8446,-.6751;.6707,1.2713,-.5929;-1.2186,.8176,-.6907; 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 437 RIJ-ON(X) (HFX calculated with O(N)) on functions 437 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 60 Dim 116 ENuc 289.1753972586 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 2.659e-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 0.019 sec Total time needed 0.025 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/CRV:1.3;;;;;/rA:19nO3HHHHHOHOHHHOHOHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;s1;/rC:-1.8655,.0098,-.6969;-2.4447,.0407,.1404;-1.2496,-.819,-.6527;2.4501,-.058,.3012;.6291,-1.3205,-.5474;-.0717,2.2232,-1.5604;3.497,-.1098,1.6612;4.3392,-.4433,1.336;-3.3354,.1036,1.4003;-4.083,.681,1.2063;3.6843,.8013,1.9094;-3.7308,-.7651,1.5388;-.1828,-1.8755,-.5906;-.1448,-2.3136,-1.4486;1.8475,-.0396,-.4804;2.4226,-.0551,-1.2523;-.1258,1.8446,-.6751;.6707,1.2713,-.5929;-1.2186,.8176,-.6907; 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 1367 GEPOL Volume 718.7779 GEPOL Surface-area 603.8912 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -458.16692853 289.17539726 -747.34232579 -1196.55192246 449.20959667 -0.13017592 -913.37030300 455.20337447 2.00651040 30.000008507262 30.000008507262 60.000017014524 -30.102044636336 -2.681237838316 -32.783282474652 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -531.5793 -531.0051 -530.6906 -530.6794 -530.6305 -530.5832 -32.0726 -30.9392 -30.7836 -30.6284 -30.5173 -30.1274 -17.4256 -17.0730 -16.5098 -16.4987 -16.3345 -16.2935 -16.2223 -13.8185 -13.2110 -12.7645 -12.7493 -12.4002 -11.9539 -10.9936 -10.5839 -10.5672 -10.4455 -10.3796 3.0888 3.6459 4.1282 4.6172 5.2421 6.0535 6.1906 6.7804 7.6275 8.3788 9.3115 9.6594 10.0089 20.5294 21.4450 22.3302 23.0400 23.6008 23.8554 24.0941 24.6012 24.9577 25.4251 25.7900 26.0994 26.3891 26.9193 27.5057 28.0255 28.3719 29.3302 30.1704 31.1497 31.4337 31.5372 31.8951 32.0247 32.1022 32.4202 33.8364 33.9186 36.1903 37.3573 38.1346 45.9480 46.5541 46.6893 47.4876 47.6658 47.8243 47.8461 47.8909 47.9502 48.0385 48.2296 48.3502 48.4706 48.5476 48.6328 48.8439 49.3611 49.8302 51.1752 51.2119 53.1880 53.5297 53.8748 64.8687 64.9894 67.4390 68.3608 69.3350 72.0551 72.1113 72.4870 73.6423 73.7479 75.1768 77.4606 78.2611 686.0394 688.5804 691.2534 693.3204 694.7989 697.8321 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H -0.899914 0.510379 0.505198 0.479725 0.478273 0.477130 -0.865832 0.474359 -0.857499 0.485917 0.474645 0.485806 -0.895560 0.477061 -0.893128 0.474321 -0.895135 0.478825 0.505427 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 O H H H H H O H O H H H O H O H O H H 8.8999 0.4896 0.4948 0.5203 0.5217 0.5229 8.8658 0.5256 8.8575 0.5141 0.5254 0.5142 8.8956 0.5229 8.8931 0.5257 8.8951 0.5212 0.4946 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 -0.8999 0.5104 0.5052 0.4797 0.4783 0.4771 -0.8658 0.4744 -0.8575 0.4859 0.4746 0.4858 -0.8956 0.4771 -0.8931 0.4743 -0.8951 0.4788 0.5054 1.6875 0.7667 0.7712 0.7943 0.7930 0.7575 1.6919 0.7594 1.7220 0.7486 0.7590 0.7488 1.6779 0.7577 1.7057 0.7595 1.6791 0.7924 0.7707 1.6875 0.7667 0.7712 0.7943 0.7930 0.7575 1.6919 0.7594 1.7220 0.7486 0.7590 0.7488 1.6779 0.7577 1.7057 0.7595 1.6791 0.7924 0.7707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5568 0.5362 0.5348 0.2091 0.2352 0.1583 0.6347 0.6530 0.1374 0.7578 0.7605 0.7604 0.7493 0.7494 0.7579 0.7580 0.1371 0.6529 0.2363 0 1 0 2 0 18 1 8 2 12 3 6 3 14 4 12 4 14 5 16 6 7 6 10 8 9 8 11 12 13 14 15 14 17 16 17 16 18 -0.005440061 -458.126944299675 1.32821 -0.71763 0.61058 0.16946 0.01827 0.18773 -1.36310 -0.10491 -1.46801 1.60097 4.06935