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:-.9499,2.0887,-1.593;-.1216,1.5822,-1.7247;-.7996,2.5635,-.7687;1.8146,.4013,-2.5002;1.5678,.6907,1.2326;1.5659,.7994,.2704;-.1218,-1.7268,-.937;-.4107,-2.4249,-1.533;1.5795,-.2822,1.3517;-.9325,-1.1924,-.7162;1.2809,.4951,-1.7047;.8522,-.375,-1.5611;1.2619,-2.0532,1.4141;2.0875,-2.5001,1.2012;.7535,-2.0633,.578;-2.1253,-.1027,-.3034;-1.8209,.1526,.5956;-1.8459,.6608,-.8481;-1.0442,.7013,2.0941;-.1203,.7975,1.7708;-1.022,-.1055,2.6197; 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 396.0691534612 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 3.264e-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 0.011 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:-.9499,2.0887,-1.593;-.1216,1.5822,-1.7247;-.7996,2.5635,-.7687;1.8146,.4013,-2.5002;1.5678,.6907,1.2326;1.5659,.7994,.2704;-.1218,-1.7268,-.937;-.4107,-2.4249,-1.533;1.5795,-.2822,1.3517;-.9325,-1.1924,-.7162;1.2809,.4951,-1.7047;.8522,-.375,-1.5611;1.2619,-2.0532,1.4141;2.0875,-2.5001,1.2012;.7535,-2.0633,.578;-2.1253,-.1027,-.3034;-1.8209,.1526,.5956;-1.8459,.6608,-.8481;-1.0442,.7013,2.0941;-.1203,.7975,1.7708;-1.022,-.1055,2.6197; 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 1540 GEPOL Volume 818.7289 GEPOL Surface-area 662.8088 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00894758 396.06915346 -930.07810105 -1524.75300983 594.67490879 -0.06305368 -1064.66539427 530.65644669 2.00631765 35.000038009687 35.000038009687 70.000076019375 -35.076148517587 -3.126253873298 -38.202402390885 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 -530.3251 -530.3199 -530.0614 -530.0442 -530.0249 -529.9088 -529.8201 -30.5685 -30.2065 -30.1237 -30.0623 -29.8996 -29.5791 -29.4432 -16.4330 -16.0505 -15.8188 -15.7779 -15.7540 -15.5929 -15.5149 -13.2297 -12.8600 -12.6573 -12.2543 -12.1550 -11.9723 -11.5290 -10.2547 -10.1547 -9.9489 -9.9457 -9.9072 -9.8309 -9.7440 2.8073 4.3043 4.4390 5.0103 5.3719 6.3314 6.7483 7.9129 8.2189 8.7696 8.8911 9.1467 9.5858 9.7411 22.2228 22.4383 23.0353 23.4135 23.8041 24.2990 24.5061 24.9924 25.8326 25.9185 26.0123 26.7175 26.8344 27.3676 27.4962 28.2981 28.4103 28.8347 29.0210 29.7906 30.7939 31.0169 31.2999 31.5012 31.9525 32.5036 32.7258 33.1102 33.5504 34.5882 35.1879 36.5227 37.8395 38.8025 39.7203 46.7027 47.4643 48.0159 48.1578 48.3086 48.3339 48.4388 48.4889 48.5509 48.6519 48.7149 48.8368 48.8500 48.9179 48.9774 49.2054 49.3123 49.4737 49.4996 49.9181 51.0809 51.5459 52.9264 53.6056 53.8340 54.1206 54.9571 55.8576 67.9375 68.0345 68.4311 68.9911 69.3138 69.8276 70.6128 73.2644 73.8932 74.1252 74.5298 74.9148 75.0596 75.5143 686.6876 689.0597 691.7076 693.5197 694.5757 695.3862 696.6157 -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 -0.913852 0.458482 0.455423 0.470445 -0.932723 0.448091 -0.901906 0.470663 0.448935 0.470369 -0.898387 0.467765 -0.912597 0.458893 0.461632 -0.944660 0.450276 0.445971 -0.913277 0.454053 0.456405 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 8.9139 0.5415 0.5446 0.5296 8.9327 0.5519 8.9019 0.5293 0.5511 0.5296 8.8984 0.5322 8.9126 0.5411 0.5384 8.9447 0.5497 0.5540 8.9133 0.5459 0.5436 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 -0.9139 0.4585 0.4554 0.4704 -0.9327 0.4481 -0.9019 0.4707 0.4489 0.4704 -0.8984 0.4678 -0.9126 0.4589 0.4616 -0.9447 0.4503 0.4460 -0.9133 0.4541 0.4564 1.6233 0.8144 0.7777 0.7646 1.6073 0.8147 1.6850 0.7641 0.8252 0.8046 1.6762 0.8017 1.6272 0.7741 0.8096 1.6010 0.8240 0.8264 1.6256 0.8230 0.7765 1.6233 0.8144 0.7777 0.7646 1.6073 0.8147 1.6850 0.7641 0.8252 0.8046 1.6762 0.8017 1.6272 0.7741 0.8096 1.6010 0.8240 0.8264 1.6256 0.8230 0.7765 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6753 0.7770 0.1405 0.1381 0.7619 0.7276 0.6778 0.1578 0.7617 0.6126 0.1392 0.1315 0.1467 0.1895 0.6573 0.7755 0.6753 0.6728 0.6880 0.1523 0.6644 0.7758 0 1 0 2 0 17 1 10 3 10 4 5 4 8 4 19 6 7 6 9 6 11 6 14 8 12 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007745598 -533.957141372557 1.53222 0.15832 1.69054 -1.80835 -0.17301 -1.98136 -1.39004 -0.21665 -1.60669 3.06026 7.77856 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:-.9519,2.0869,-1.597;-.1218,1.5831,-1.7253;-.8045,2.5665,-.7753;1.8198,.4027,-2.4944;1.5715,.688,1.2336;1.5679,.7976,.2716;-.1213,-1.7274,-.9378;-.4105,-2.4237,-1.5356;1.578,-.2848,1.3524;-.9316,-1.1944,-.7147;1.28,.4965,-1.7036;.8515,-.374,-1.5623;1.2625,-2.06,1.4144;2.0916,-2.4948,1.1929;.7503,-2.0659,.5804;-2.1269,-.1027,-.3023;-1.8216,.1535,.5956;-1.8482,.6594,-.8487;-1.0425,.7041,2.0927;-.1166,.7932,1.7754;-1.0266,-.097,2.6261; 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 395.9058344498 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 3.274e-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 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-.9519,2.0869,-1.597;-.1218,1.5831,-1.7253;-.8045,2.5665,-.7753;1.8198,.4027,-2.4944;1.5715,.688,1.2336;1.5679,.7976,.2716;-.1213,-1.7274,-.9378;-.4105,-2.4237,-1.5356;1.578,-.2848,1.3524;-.9316,-1.1944,-.7147;1.28,.4965,-1.7036;.8515,-.374,-1.5623;1.2625,-2.06,1.4144;2.0916,-2.4948,1.1929;.7503,-2.0659,.5804;-2.1269,-.1027,-.3023;-1.8216,.1535,.5956;-1.8482,.6594,-.8487;-1.0425,.7041,2.0927;-.1166,.7932,1.7754;-1.0266,-.097,2.6261; 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 1538 GEPOL Volume 818.7456 GEPOL Surface-area 662.8543 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00888868 395.90583445 -929.91472313 -1524.42394476 594.50922163 -0.06305567 -1064.67249905 530.66361037 2.00630395 35.000038305067 35.000038305067 70.000076610133 -35.077044959542 -3.126220754803 -38.203265714345 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 -530.3293 -530.3212 -530.0635 -530.0378 -530.0203 -529.9137 -529.8178 -30.5714 -30.2105 -30.1293 -30.0647 -29.9026 -29.5849 -29.4476 -16.4358 -16.0546 -15.8200 -15.7845 -15.7557 -15.5961 -15.5201 -13.2292 -12.8598 -12.6602 -12.2585 -12.1502 -11.9710 -11.5313 -10.2566 -10.1580 -9.9512 -9.9478 -9.9073 -9.8348 -9.7438 2.8095 4.3090 4.4414 5.0091 5.3708 6.3315 6.7457 7.9194 8.2143 8.7687 8.8890 9.1428 9.5915 9.7312 22.2389 22.4508 23.0377 23.4164 23.8065 24.2944 24.5090 25.0018 25.8336 25.9242 26.0220 26.7258 26.8364 27.3670 27.4898 28.3031 28.4075 28.8364 29.0191 29.7869 30.7813 31.0074 31.2909 31.5012 31.9536 32.4959 32.7029 33.1271 33.5516 34.5875 35.1639 36.5104 37.8228 38.7971 39.7291 46.7045 47.4572 48.0137 48.1556 48.3065 48.3283 48.4353 48.4862 48.5471 48.6487 48.7150 48.8358 48.8456 48.9124 48.9752 49.2040 49.3271 49.4744 49.4966 49.9219 51.0946 51.5293 52.9245 53.6150 53.8423 54.1228 54.9642 55.8690 67.9490 68.0874 68.4246 68.9776 69.3171 69.8273 70.6049 73.2493 73.9013 74.0915 74.5486 74.9536 75.0798 75.4785 686.6896 689.0605 691.7024 693.5166 694.5756 695.3736 696.5978 -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 -0.913964 0.458557 0.455363 0.470448 -0.932609 0.448075 -0.901723 0.470740 0.448744 0.470289 -0.898212 0.467790 -0.912594 0.458865 0.461535 -0.944771 0.450327 0.445925 -0.913184 0.453952 0.456447 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 8.9140 0.5414 0.5446 0.5296 8.9326 0.5519 8.9017 0.5293 0.5513 0.5297 8.8982 0.5322 8.9126 0.5411 0.5385 8.9448 0.5497 0.5541 8.9132 0.5460 0.5436 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 -0.9140 0.4586 0.4554 0.4704 -0.9326 0.4481 -0.9017 0.4707 0.4487 0.4703 -0.8982 0.4678 -0.9126 0.4589 0.4615 -0.9448 0.4503 0.4459 -0.9132 0.4540 0.4564 1.6230 0.8144 0.7777 0.7646 1.6072 0.8147 1.6853 0.7640 0.8254 0.8047 1.6765 0.8016 1.6271 0.7741 0.8097 1.6007 0.8240 0.8265 1.6256 0.8231 0.7764 1.6230 0.8144 0.7777 0.7646 1.6072 0.8147 1.6853 0.7640 0.8254 0.8047 1.6765 0.8016 1.6271 0.7741 0.8097 1.6007 0.8240 0.8265 1.6256 0.8231 0.7764 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6753 0.7771 0.1402 0.1380 0.7619 0.7275 0.6782 0.1577 0.7616 0.6133 0.1390 0.1313 0.1464 0.1890 0.6574 0.7755 0.6756 0.6730 0.6883 0.1520 0.6647 0.7758 0 1 0 2 0 17 1 10 3 10 4 5 4 8 4 19 6 7 6 9 6 11 6 14 8 12 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007737413 -533.957160052347 1.52737 0.15922 1.68659 -1.78921 -0.17247 -1.96168 -1.38352 -0.21777 -1.60128 3.04251 7.73345 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:-.9519,2.0869,-1.597;-.1218,1.5831,-1.7253;-.8045,2.5665,-.7753;1.8198,.4027,-2.4944;1.5715,.688,1.2336;1.5679,.7976,.2716;-.1213,-1.7274,-.9378;-.4105,-2.4237,-1.5356;1.578,-.2848,1.3524;-.9316,-1.1944,-.7147;1.28,.4965,-1.7036;.8515,-.374,-1.5623;1.2625,-2.06,1.4144;2.0916,-2.4948,1.1929;.7503,-2.0659,.5804;-2.1269,-.1027,-.3023;-1.8216,.1535,.5956;-1.8482,.6594,-.8487;-1.0425,.7041,2.0927;-.1166,.7932,1.7754;-1.0266,-.097,2.6261; 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 395.9058344498 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 3.274e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-.9519,2.0869,-1.597;-.1218,1.5831,-1.7253;-.8045,2.5665,-.7753;1.8198,.4027,-2.4944;1.5715,.688,1.2336;1.5679,.7976,.2716;-.1213,-1.7274,-.9378;-.4105,-2.4237,-1.5356;1.578,-.2848,1.3524;-.9316,-1.1944,-.7147;1.28,.4965,-1.7036;.8515,-.374,-1.5623;1.2625,-2.06,1.4144;2.0916,-2.4948,1.1929;.7503,-2.0659,.5804;-2.1269,-.1027,-.3023;-1.8216,.1535,.5956;-1.8482,.6594,-.8487;-1.0425,.7041,2.0927;-.1166,.7932,1.7754;-1.0266,-.097,2.6261; 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 1538 GEPOL Volume 818.7456 GEPOL Surface-area 662.8543 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00886754 395.90583445 -929.91470199 -1524.42273183 594.50802984 -0.06305634 -1064.67100108 530.66213355 2.00630671 35.000038305391 35.000038305391 70.000076610783 -35.077004027169 -3.126219402758 -38.203223429927 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 -530.3271 -530.3190 -530.0616 -530.0352 -530.0194 -529.9121 -529.8158 -30.5704 -30.2094 -30.1281 -30.0636 -29.9018 -29.5839 -29.4466 -16.4351 -16.0538 -15.8192 -15.7833 -15.7551 -15.5951 -15.5193 -13.2286 -12.8592 -12.6596 -12.2577 -12.1494 -11.9704 -11.5306 -10.2559 -10.1571 -9.9501 -9.9469 -9.9068 -9.8339 -9.7429 2.8101 4.3096 4.4420 5.0097 5.3715 6.3318 6.7464 7.9198 8.2148 8.7691 8.8898 9.1432 9.5922 9.7319 22.2397 22.4513 23.0380 23.4169 23.8069 24.2948 24.5097 25.0025 25.8341 25.9249 26.0231 26.7266 26.8368 27.3676 27.4902 28.3038 28.4081 28.8370 29.0197 29.7877 30.7821 31.0081 31.2916 31.5020 31.9543 32.4968 32.7037 33.1279 33.5524 34.5881 35.1646 36.5113 37.8234 38.7977 39.7298 46.7053 47.4580 48.0144 48.1562 48.3074 48.3290 48.4360 48.4868 48.5477 48.6494 48.7156 48.8363 48.8464 48.9131 48.9759 49.2047 49.3279 49.4750 49.4973 49.9224 51.0954 51.5299 52.9251 53.6157 53.8430 54.1233 54.9650 55.8696 67.9495 68.0885 68.4253 68.9784 69.3178 69.8279 70.6055 73.2500 73.9022 74.0924 74.5488 74.9546 75.0805 75.4792 686.6912 689.0624 691.7040 693.5180 694.5776 695.3752 696.5996 -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 -0.913952 0.458538 0.455367 0.470447 -0.932607 0.448066 -0.901681 0.470728 0.448723 0.470268 -0.898171 0.467769 -0.912561 0.458848 0.461524 -0.944736 0.450304 0.445912 -0.913158 0.453922 0.456450 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 8.9140 0.5415 0.5446 0.5296 8.9326 0.5519 8.9017 0.5293 0.5513 0.5297 8.8982 0.5322 8.9126 0.5412 0.5385 8.9447 0.5497 0.5541 8.9132 0.5461 0.5435 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 -0.9140 0.4585 0.4554 0.4704 -0.9326 0.4481 -0.9017 0.4707 0.4487 0.4703 -0.8982 0.4678 -0.9126 0.4588 0.4615 -0.9447 0.4503 0.4459 -0.9132 0.4539 0.4565 1.6230 0.8144 0.7777 0.7646 1.6072 0.8148 1.6853 0.7640 0.8254 0.8048 1.6766 0.8017 1.6271 0.7741 0.8097 1.6008 0.8240 0.8265 1.6256 0.8232 0.7764 1.6230 0.8144 0.7777 0.7646 1.6072 0.8148 1.6853 0.7640 0.8254 0.8048 1.6766 0.8017 1.6271 0.7741 0.8097 1.6008 0.8240 0.8265 1.6256 0.8232 0.7764 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6753 0.7771 0.1402 0.1380 0.7619 0.7275 0.6782 0.1577 0.7616 0.6133 0.1390 0.1313 0.1464 0.1889 0.6575 0.7755 0.6756 0.6731 0.6883 0.1520 0.6647 0.7758 0 1 0 2 0 17 1 10 3 10 4 5 4 8 4 19 6 7 6 9 6 11 6 14 8 12 9 15 10 11 12 13 12 14 15 16 15 17 16 18 18 19 18 20 -0.007737413 -533.957138909920 1.52737 0.15917 1.68654 -1.78921 -0.17258 -1.96179 -1.38352 -0.21777 -1.60129 3.04256 7.73358