Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.7222,1.4971,.2858;-1.2817,1.2678,1.1345;-1.8297,.638,-.1557;1.1277,-.2881,-2.8342;.2966,2.3436,-1.3228;-.1276,2.7339,-2.1072;-1.4363,-1.119,-.8595;-.6232,-.8543,-1.3433;-.4513,2.1159,-.7215;-1.974,-1.6181,-1.4853;.929,-.205,-1.9011;.7621,.7647,-1.7468;2.4681,-1.2449,.1641;2.7623,-.4375,.6344;2.0047,-.8973,-.6345;.0569,-1.8216,1.4519;-.556,-1.7485,.7001;.9415,-1.6733,1.0562;-.4684,.6379,2.5588;-1.1967,.4773,3.1613;-.2468,-.2593,2.2211; 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 388.7714620764 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 3.334e-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:-1.7222,1.4971,.2858;-1.2817,1.2678,1.1345;-1.8297,.638,-.1557;1.1277,-.2881,-2.8342;.2966,2.3436,-1.3228;-.1276,2.7339,-2.1072;-1.4363,-1.119,-.8595;-.6232,-.8543,-1.3433;-.4513,2.1159,-.7215;-1.974,-1.6181,-1.4853;.929,-.205,-1.9011;.7621,.7647,-1.7468;2.4681,-1.2449,.1641;2.7623,-.4375,.6344;2.0047,-.8973,-.6345;.0569,-1.8216,1.4519;-.556,-1.7485,.7001;.9415,-1.6733,1.0562;-.4684,.6379,2.5588;-1.1967,.4773,3.1613;-.2468,-.2593,2.2211; 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 823.5135 GEPOL Surface-area 663.4899 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00928341 388.77146208 -922.78074549 -1510.63150887 587.85076338 -0.06406920 -1064.59987752 530.59059411 2.00644318 34.999996362533 34.999996362533 69.999992725066 -35.068192812861 -3.125505663909 -38.193698476770 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 -530.3841 -530.2528 -530.1215 -530.1142 -530.0140 -529.8085 -529.7987 -30.5422 -30.2013 -30.0713 -30.0097 -29.7887 -29.5825 -29.3832 -16.3712 -16.0032 -15.7625 -15.7444 -15.7065 -15.6135 -15.5517 -13.2560 -12.7426 -12.5985 -12.3116 -12.0850 -11.9912 -11.4889 -10.2599 -10.1185 -9.9806 -9.9197 -9.8995 -9.7690 -9.7344 2.9616 4.3495 4.4497 4.6418 5.3271 6.5036 6.5382 7.7909 8.4516 8.7048 9.0366 9.1248 9.2811 9.9658 22.0586 22.7528 23.0963 23.2078 23.9152 24.3676 24.8721 25.4182 25.5356 25.7861 26.1841 26.4707 26.8095 27.2498 27.5690 27.9478 28.2201 28.5937 29.5494 29.7871 30.5003 30.9213 31.2491 31.7727 31.8977 32.1726 32.8880 33.0426 33.3666 34.5356 35.1370 35.4925 37.9800 38.6114 39.7260 45.5550 47.9547 48.1347 48.2172 48.3049 48.3611 48.4427 48.5142 48.5778 48.6901 48.7626 48.8928 48.9073 49.0096 49.0472 49.1860 49.3270 49.4343 49.4860 50.1722 51.3338 51.8721 53.0402 53.4894 53.6698 54.1431 55.0792 55.5460 67.5023 68.0146 68.5166 69.2988 69.5543 69.7187 70.3830 73.3445 73.6851 74.1869 74.4901 74.7309 74.8811 75.4622 685.8268 691.1134 691.3693 692.6854 694.9258 695.2512 696.3037 -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 -0.943082 0.451652 0.445702 0.471398 -0.914113 0.459715 -0.899637 0.467092 0.459110 0.467581 -0.896363 0.470794 -0.909922 0.457308 0.461743 -0.941108 0.448584 0.447398 -0.914668 0.457292 0.453522 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 8.9431 0.5483 0.5543 0.5286 8.9141 0.5403 8.8996 0.5329 0.5409 0.5324 8.8964 0.5292 8.9099 0.5427 0.5383 8.9411 0.5514 0.5526 8.9147 0.5427 0.5465 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 -0.9431 0.4517 0.4457 0.4714 -0.9141 0.4597 -0.8996 0.4671 0.4591 0.4676 -0.8964 0.4708 -0.9099 0.4573 0.4617 -0.9411 0.4486 0.4474 -0.9147 0.4573 0.4535 1.5974 0.8237 0.8212 0.7628 1.6299 0.7734 1.6739 0.8026 0.8173 0.7673 1.6933 0.8033 1.6302 0.7755 0.8081 1.5976 0.8197 0.8264 1.6244 0.7746 0.8235 1.5974 0.8237 0.8212 0.7628 1.6299 0.7734 1.6739 0.8026 0.8173 0.7673 1.6933 0.8033 1.6302 0.7755 0.8081 1.5976 0.8197 0.8264 1.6244 0.7746 0.8235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6699 0.7119 0.1687 0.1561 0.1081 0.7610 0.7742 0.6489 0.1749 0.6568 0.7646 0.1122 0.1397 0.6258 0.1265 0.7767 0.6795 0.1457 0.7068 0.6827 0.1623 0.7766 0.6606 0 1 0 2 0 8 1 18 2 6 3 10 4 5 4 8 4 11 6 7 6 9 6 16 7 10 10 11 10 14 12 13 12 14 12 17 15 16 15 17 15 20 18 19 18 20 -0.007306403 -533.957505749016 -0.77934 0.10703 -0.67231 0.03750 -0.02249 0.01501 -2.39314 -0.34817 -2.74131 2.82259 7.17444 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.7229,1.4974,.2809;-1.2785,1.2659,1.1266;-1.8278,.6383,-.1602;1.1284,-.2884,-2.832;.2976,2.3417,-1.3222;-.1265,2.72,-2.1005;-1.4376,-1.1162,-.8628;-.6239,-.8614,-1.3481;-.4487,2.1135,-.7181;-1.9711,-1.6209,-1.4842;.9261,-.198,-1.8957;.7567,.7673,-1.7462;2.4593,-1.2405,.157;2.7607,-.4566,.632;2.0065,-.8751,-.6311;.0584,-1.821,1.457;-.5521,-1.7356,.7049;.9406,-1.6714,1.0599;-.4652,.6336,2.559;-1.1935,.4789,3.168;-.2516,-.2622,2.2119; 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 389.2682230231 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 3.283e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.7229,1.4974,.2809;-1.2785,1.2659,1.1266;-1.8278,.6383,-.1602;1.1284,-.2884,-2.832;.2976,2.3417,-1.3222;-.1265,2.72,-2.1005;-1.4376,-1.1162,-.8628;-.6239,-.8614,-1.3481;-.4487,2.1135,-.7181;-1.9711,-1.6209,-1.4842;.9261,-.198,-1.8957;.7567,.7673,-1.7462;2.4593,-1.2405,.157;2.7607,-.4566,.632;2.0065,-.8751,-.6311;.0584,-1.821,1.457;-.5521,-1.7356,.7049;.9406,-1.6714,1.0599;-.4652,.6336,2.559;-1.1935,.4789,3.168;-.2516,-.2622,2.2119; 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 1542 GEPOL Volume 822.2870 GEPOL Surface-area 662.0230 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00992036 389.26822302 -923.27814339 -1511.57269394 588.29455055 -0.06401042 -1064.66705481 530.65713445 2.00631818 34.999996711010 34.999996711010 69.999993422019 -35.076900386546 -3.126300174622 -38.203200561168 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 -530.3737 -530.2490 -530.0943 -530.0838 -530.0015 -529.8244 -529.8118 -30.5643 -30.1917 -30.1173 -30.0735 -29.8151 -29.6285 -29.4048 -16.3734 -16.0283 -15.8348 -15.7828 -15.7358 -15.6152 -15.5595 -13.2654 -12.7436 -12.6265 -12.3071 -12.1026 -12.0100 -11.5088 -10.2617 -10.1261 -9.9892 -9.9399 -9.8941 -9.7808 -9.7434 2.9826 4.3590 4.5358 4.6729 5.3449 6.5322 6.5743 7.8361 8.4773 8.7900 9.0604 9.1463 9.3182 10.0111 22.0566 22.7472 23.1059 23.1887 23.9566 24.3809 24.8933 25.3959 25.5816 25.8356 26.1838 26.5267 26.8200 27.2558 27.5797 28.0036 28.2166 28.5860 29.5401 29.7891 30.5163 31.0072 31.2722 31.8419 31.9295 32.1598 32.9480 33.1012 33.4375 34.5738 35.1805 35.4934 37.9897 38.6708 39.7805 45.6102 47.9597 48.1146 48.2031 48.3075 48.3279 48.4259 48.4916 48.5772 48.6738 48.7548 48.8568 48.9042 48.9986 49.0426 49.1825 49.2993 49.4440 49.4732 50.1456 51.3167 51.9006 53.0623 53.4630 53.6814 54.1441 55.0891 55.5570 67.8336 68.3165 68.6143 69.3690 69.5449 69.7551 70.4077 73.4597 73.9775 74.3492 74.5743 74.8197 74.9792 75.5054 685.8804 691.1633 691.5041 692.6957 694.9911 695.3329 696.3392 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 -0.942377 0.451290 0.446043 0.471342 -0.914638 0.459747 -0.899539 0.467201 0.459178 0.467527 -0.896856 0.471336 -0.911043 0.457646 0.461988 -0.940154 0.448448 0.448002 -0.915755 0.456967 0.453646 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9424 0.5487 0.5540 0.5287 8.9146 0.5403 8.8995 0.5328 0.5408 0.5325 8.8969 0.5287 8.9110 0.5424 0.5380 8.9402 0.5516 0.5520 8.9158 0.5430 0.5464 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9424 0.4513 0.4460 0.4713 -0.9146 0.4597 -0.8995 0.4672 0.4592 0.4675 -0.8969 0.4713 -0.9110 0.4576 0.4620 -0.9402 0.4484 0.4480 -0.9158 0.4570 0.4536 1.5987 0.8239 0.8209 0.7631 1.6295 0.7730 1.6739 0.8024 0.8173 0.7673 1.6922 0.8030 1.6289 0.7748 0.8085 1.5995 0.8196 0.8258 1.6223 0.7751 0.8235 1.5987 0.8239 0.8209 0.7631 1.6295 0.7730 1.6739 0.8024 0.8173 0.7673 1.6922 0.8030 1.6289 0.7748 0.8085 1.5995 0.8196 0.8258 1.6223 0.7751 0.8235 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6709 0.7115 0.1694 0.1555 0.1084 0.7612 0.7741 0.6485 0.1754 0.6571 0.7648 0.1117 0.1396 0.6249 0.1273 0.7765 0.6797 0.1450 0.7073 0.6830 0.1638 0.7769 0.6588 0 1 0 2 0 8 1 18 2 6 3 10 4 5 4 8 4 11 6 7 6 9 6 16 7 10 10 11 10 14 12 13 12 14 12 17 15 16 15 17 15 20 18 19 18 20 -0.007321069 -533.958157303128 -0.75952 0.10319 -0.65633 0.01525 -0.02249 -0.00724 -2.38342 -0.34887 -2.73229 2.81002 7.14251 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.723,1.4967,.2757;-1.283,1.2643,1.123;-1.8264,.6366,-.1643;1.1307,-.2844,-2.8314;.2979,2.3423,-1.3187;-.1251,2.7122,-2.0993;-1.4381,-1.1164,-.8642;-.6276,-.8576,-1.352;-.4494,2.1122,-.7162;-1.9684,-1.6257,-1.4841;.9253,-.1944,-1.8953;.7577,.7696,-1.7424;2.4565,-1.24,.1547;2.7613,-.4618,.6302;2.0004,-.8741,-.6291;.0577,-1.8155,1.4605;-.5513,-1.7331,.7072;.939,-1.6709,1.06;-.4632,.6323,2.5578;-1.1883,.4809,3.1721;-.2481,-.2639,2.2121; 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 389.4767173361 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 3.266e-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 0.027 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.723,1.4967,.2757;-1.283,1.2643,1.123;-1.8264,.6366,-.1643;1.1307,-.2844,-2.8314;.2979,2.3423,-1.3187;-.1251,2.7122,-2.0993;-1.4381,-1.1164,-.8642;-.6276,-.8576,-1.352;-.4494,2.1122,-.7162;-1.9684,-1.6257,-1.4841;.9253,-.1944,-1.8953;.7577,.7696,-1.7424;2.4565,-1.24,.1547;2.7613,-.4618,.6302;2.0004,-.8741,-.6291;.0577,-1.8155,1.4605;-.5513,-1.7331,.7072;.939,-1.6709,1.06;-.4632,.6323,2.5578;-1.1883,.4809,3.1721;-.2481,-.2639,2.2121; 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 821.9822 GEPOL Surface-area 661.7274 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00999369 389.47671734 -923.48671102 -1511.97922418 588.49251315 -0.06390778 -1064.68419402 530.67420033 2.00628595 34.999999641875 34.999999641875 69.999999283749 -35.079199538925 -3.126559226455 -38.205758765381 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 -530.3719 -530.2496 -530.0820 -530.0674 -529.9854 -529.8365 -529.8215 -30.5711 -30.1909 -30.1317 -30.0835 -29.8169 -29.6423 -29.4100 -16.3783 -16.0333 -15.8719 -15.7939 -15.7403 -15.6147 -15.5583 -13.2692 -12.7429 -12.6370 -12.3032 -12.1040 -12.0058 -11.5114 -10.2614 -10.1305 -9.9870 -9.9463 -9.8887 -9.7855 -9.7465 2.9875 4.3642 4.5525 4.6816 5.3528 6.5378 6.5836 7.8515 8.4864 8.8127 9.0700 9.1642 9.3255 10.0324 22.0548 22.7490 23.1131 23.1833 23.9663 24.3765 24.8976 25.3763 25.5865 25.8372 26.1791 26.5344 26.8236 27.2690 27.5760 28.0176 28.2023 28.5920 29.5489 29.7904 30.5288 31.0123 31.2803 31.8459 31.9521 32.1711 32.9773 33.1290 33.4619 34.5890 35.1869 35.5073 37.9797 38.6692 39.7903 45.6284 47.9599 48.1089 48.2014 48.3130 48.3283 48.4228 48.4817 48.5758 48.6698 48.7514 48.8447 48.9022 48.9942 49.0437 49.1819 49.3020 49.4385 49.4725 50.1376 51.3267 51.9114 53.0712 53.4593 53.6808 54.1446 55.0778 55.5693 67.8879 68.4007 68.6523 69.3726 69.5446 69.7805 70.4076 73.4858 74.0541 74.4276 74.6895 74.8206 74.9899 75.5549 685.8970 691.1808 691.5521 692.7067 694.9995 695.3708 696.3596 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 -0.941974 0.451174 0.446319 0.471383 -0.914886 0.459573 -0.899363 0.467195 0.459320 0.467545 -0.897191 0.471394 -0.911325 0.457696 0.462068 -0.939614 0.448514 0.448256 -0.916716 0.456673 0.453959 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 8.9420 0.5488 0.5537 0.5286 8.9149 0.5404 8.8994 0.5328 0.5407 0.5325 8.8972 0.5286 8.9113 0.5423 0.5379 8.9396 0.5515 0.5517 8.9167 0.5433 0.5460 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 -0.9420 0.4512 0.4463 0.4714 -0.9149 0.4596 -0.8994 0.4672 0.4593 0.4675 -0.8972 0.4714 -0.9113 0.4577 0.4621 -0.9396 0.4485 0.4483 -0.9167 0.4567 0.4540 1.5994 0.8241 0.8207 0.7631 1.6293 0.7731 1.6741 0.8024 0.8173 0.7673 1.6916 0.8031 1.6284 0.7747 0.8087 1.6007 0.8194 0.8255 1.6208 0.7754 0.8233 1.5994 0.8241 0.8207 0.7631 1.6293 0.7731 1.6741 0.8024 0.8173 0.7673 1.6916 0.8031 1.6284 0.7747 0.8087 1.6007 0.8194 0.8255 1.6208 0.7754 0.8233 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6715 0.7110 0.1701 0.1550 0.1087 0.7611 0.7742 0.6478 0.1758 0.6574 0.7648 0.1113 0.1393 0.6245 0.1276 0.7764 0.6796 0.1449 0.7075 0.6829 0.1647 0.7771 0.6576 0 1 0 2 0 8 1 18 2 6 3 10 4 5 4 8 4 11 6 7 6 9 6 16 7 10 10 11 10 14 12 13 12 14 12 17 15 16 15 17 15 20 18 19 18 20 -0.007327215 -533.958203492612 -0.75316 0.10080 -0.65236 -0.00461 -0.02645 -0.03106 -2.37658 -0.34965 -2.72623 2.80336 7.12559 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.7245,1.4945,.2723;-1.2786,1.2628,1.1162;-1.8267,.634,-.1676;1.1326,-.281,-2.8324;.2966,2.3423,-1.3138;-.1245,2.7087,-2.0971;-1.4394,-1.1146,-.867;-.6248,-.8641,-1.3521;-.4527,2.1105,-.7137;-1.9668,-1.6279,-1.4861;.9255,-.1905,-1.8969;.7547,.7725,-1.7427;2.4504,-1.242,.1518;2.7651,-.4708,.6326;1.9986,-.8691,-.6307;.0557,-1.8124,1.4646;-.5515,-1.7269,.71;.9366,-1.6644,1.0644;-.4593,.6305,2.5589;-1.1842,.484,3.1742;-.2479,-.2667,2.2113; 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 389.5958597314 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 3.251e-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 0.004 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.7245,1.4945,.2723;-1.2786,1.2628,1.1162;-1.8267,.634,-.1676;1.1326,-.281,-2.8324;.2966,2.3423,-1.3138;-.1245,2.7087,-2.0971;-1.4394,-1.1146,-.867;-.6248,-.8641,-1.3521;-.4527,2.1105,-.7137;-1.9668,-1.6279,-1.4861;.9255,-.1905,-1.8969;.7547,.7725,-1.7427;2.4504,-1.242,.1518;2.7651,-.4708,.6326;1.9986,-.8691,-.6307;.0557,-1.8124,1.4646;-.5515,-1.7269,.71;.9366,-1.6644,1.0644;-.4593,.6305,2.5589;-1.1842,.484,3.1742;-.2479,-.2667,2.2113; 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 1539 GEPOL Volume 821.8393 GEPOL Surface-area 661.5190 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01005072 389.59585973 -923.60591045 -1512.20927269 588.60336223 -0.06395300 -1064.68147864 530.67142792 2.00629132 34.999999056367 34.999999056367 69.999998112734 -35.079112577231 -3.126647896887 -38.205760474118 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 -530.3645 -530.2537 -530.0758 -530.0564 -529.9695 -529.8446 -529.8303 -30.5704 -30.1891 -30.1287 -30.0823 -29.8093 -29.6461 -29.4098 -16.3789 -16.0339 -15.8788 -15.7935 -15.7421 -15.6119 -15.5597 -13.2692 -12.7349 -12.6411 -12.2990 -12.1037 -11.9989 -11.5127 -10.2613 -10.1306 -9.9858 -9.9408 -9.8851 -9.7896 -9.7460 2.9889 4.3684 4.5547 4.6831 5.3566 6.5381 6.5904 7.8577 8.4857 8.8304 9.0713 9.1809 9.3203 10.0473 22.0571 22.7507 23.1208 23.1833 23.9792 24.3766 24.8921 25.3639 25.5862 25.8302 26.1829 26.5326 26.8294 27.2746 27.5794 28.0219 28.1803 28.5914 29.5405 29.7825 30.5363 31.0261 31.2788 31.8473 31.9619 32.1827 32.9894 33.1623 33.4749 34.5851 35.1965 35.5136 37.9815 38.6876 39.8003 45.6423 47.9727 48.1059 48.2017 48.3224 48.3362 48.4226 48.4766 48.5816 48.6717 48.7521 48.8467 48.9014 48.9909 49.0501 49.1859 49.3067 49.4443 49.4782 50.1224 51.3342 51.9051 53.0762 53.4398 53.6788 54.1396 55.0761 55.5814 67.9130 68.4316 68.6939 69.3699 69.5557 69.7666 70.4153 73.4629 74.0908 74.4628 74.7031 74.8785 74.9680 75.5839 685.9044 691.1969 691.5906 692.7013 695.0010 695.4206 696.3790 -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 -0.941524 0.450931 0.446677 0.471273 -0.915082 0.459508 -0.899148 0.467195 0.459454 0.467660 -0.897487 0.471368 -0.911396 0.457840 0.462151 -0.939068 0.448445 0.448475 -0.917710 0.456287 0.454150 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 8.9415 0.5491 0.5533 0.5287 8.9151 0.5405 8.8991 0.5328 0.5405 0.5323 8.8975 0.5286 8.9114 0.5422 0.5378 8.9391 0.5516 0.5515 8.9177 0.5437 0.5458 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 -0.9415 0.4509 0.4467 0.4713 -0.9151 0.4595 -0.8991 0.4672 0.4595 0.4677 -0.8975 0.4714 -0.9114 0.4578 0.4622 -0.9391 0.4484 0.4485 -0.9177 0.4563 0.4542 1.6003 0.8242 0.8206 0.7632 1.6292 0.7731 1.6745 0.8023 0.8171 0.7672 1.6909 0.8033 1.6284 0.7746 0.8088 1.6018 0.8194 0.8253 1.6190 0.7758 0.8231 1.6003 0.8242 0.8206 0.7632 1.6292 0.7731 1.6745 0.8023 0.8171 0.7672 1.6909 0.8033 1.6284 0.7746 0.8088 1.6018 0.8194 0.8253 1.6190 0.7758 0.8231 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6723 0.7103 0.1708 0.1544 0.1092 0.7612 0.7742 0.6469 0.1765 0.6578 0.7647 0.1109 0.1390 0.6239 0.1279 0.7762 0.6793 0.1454 0.7079 0.6823 0.1660 0.7774 0.6561 0 1 0 2 0 8 1 18 2 6 3 10 4 5 4 8 4 11 6 7 6 9 6 16 7 10 10 11 10 14 12 13 12 14 12 17 15 16 15 17 15 20 18 19 18 20 -0.007332176 -533.958215772621 -0.73253 0.09881 -0.63373 -0.01166 -0.02977 -0.04143 -2.37527 -0.35273 -2.72800 2.80095 7.11945 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.7245,1.4945,.2723;-1.2786,1.2628,1.1162;-1.8267,.634,-.1676;1.1326,-.281,-2.8324;.2966,2.3423,-1.3138;-.1245,2.7087,-2.0971;-1.4394,-1.1146,-.867;-.6248,-.8641,-1.3521;-.4527,2.1105,-.7137;-1.9668,-1.6279,-1.4861;.9255,-.1905,-1.8969;.7547,.7725,-1.7427;2.4504,-1.242,.1518;2.7651,-.4708,.6326;1.9986,-.8691,-.6307;.0557,-1.8124,1.4646;-.5515,-1.7269,.71;.9366,-1.6644,1.0644;-.4593,.6305,2.5589;-1.1842,.484,3.1742;-.2479,-.2667,2.2113; 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 389.5958597314 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 3.251e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:-1.7245,1.4945,.2723;-1.2786,1.2628,1.1162;-1.8267,.634,-.1676;1.1326,-.281,-2.8324;.2966,2.3423,-1.3138;-.1245,2.7087,-2.0971;-1.4394,-1.1146,-.867;-.6248,-.8641,-1.3521;-.4527,2.1105,-.7137;-1.9668,-1.6279,-1.4861;.9255,-.1905,-1.8969;.7547,.7725,-1.7427;2.4504,-1.242,.1518;2.7651,-.4708,.6326;1.9986,-.8691,-.6307;.0557,-1.8124,1.4646;-.5515,-1.7269,.71;.9366,-1.6644,1.0644;-.4593,.6305,2.5589;-1.1842,.484,3.1742;-.2479,-.2667,2.2113; 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 1539 GEPOL Volume 821.8393 GEPOL Surface-area 661.5190 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01006864 389.59585973 -923.60592837 -1512.21046147 588.60453310 -0.06395475 -1064.68266179 530.67259316 2.00628914 34.999999058260 34.999999058260 69.999998116521 -35.079146749770 -3.126649632234 -38.205796382004 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 -530.3637 -530.2537 -530.0798 -530.0599 -529.9728 -529.8457 -529.8302 -30.5705 -30.1894 -30.1297 -30.0828 -29.8097 -29.6470 -29.4105 -16.3787 -16.0341 -15.8797 -15.7945 -15.7425 -15.6125 -15.5601 -13.2695 -12.7353 -12.6419 -12.2995 -12.1045 -11.9992 -11.5132 -10.2609 -10.1311 -9.9865 -9.9417 -9.8855 -9.7901 -9.7465 2.9888 4.3684 4.5544 4.6830 5.3567 6.5381 6.5901 7.8577 8.4855 8.8299 9.0708 9.1803 9.3202 10.0467 22.0570 22.7505 23.1206 23.1829 23.9791 24.3762 24.8918 25.3635 25.5859 25.8299 26.1823 26.5320 26.8292 27.2742 27.5789 28.0216 28.1799 28.5912 29.5403 29.7822 30.5359 31.0259 31.2782 31.8469 31.9611 32.1828 32.9887 33.1618 33.4744 34.5847 35.1963 35.5132 37.9810 38.6874 39.8000 45.6418 47.9723 48.1055 48.2011 48.3222 48.3360 48.4224 48.4763 48.5816 48.6711 48.7517 48.8462 48.9010 48.9904 49.0497 49.1853 49.3060 49.4437 49.4776 50.1218 51.3339 51.9048 53.0758 53.4392 53.6786 54.1391 55.0757 55.5811 67.9125 68.4311 68.6936 69.3697 69.5555 69.7661 70.4152 73.4628 74.0902 74.4622 74.7026 74.8782 74.9677 75.5836 685.9033 691.1952 691.5885 692.7003 695.0004 695.4190 696.3779 -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 -0.941495 0.450911 0.446698 0.471260 -0.915164 0.459538 -0.899140 0.467189 0.459494 0.467666 -0.897489 0.471389 -0.911477 0.457899 0.462169 -0.939068 0.448447 0.448492 -0.917797 0.456296 0.454181 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 8.9415 0.5491 0.5533 0.5287 8.9152 0.5405 8.8991 0.5328 0.5405 0.5323 8.8975 0.5286 8.9115 0.5421 0.5378 8.9391 0.5516 0.5515 8.9178 0.5437 0.5458 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 -0.9415 0.4509 0.4467 0.4713 -0.9152 0.4595 -0.8991 0.4672 0.4595 0.4677 -0.8975 0.4714 -0.9115 0.4579 0.4622 -0.9391 0.4484 0.4485 -0.9178 0.4563 0.4542 1.6003 0.8243 0.8205 0.7632 1.6292 0.7731 1.6745 0.8023 0.8171 0.7672 1.6909 0.8032 1.6283 0.7746 0.8088 1.6018 0.8194 0.8253 1.6189 0.7758 0.8231 1.6003 0.8243 0.8205 0.7632 1.6292 0.7731 1.6745 0.8023 0.8171 0.7672 1.6909 0.8032 1.6283 0.7746 0.8088 1.6018 0.8194 0.8253 1.6189 0.7758 0.8231 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6723 0.7103 0.1709 0.1544 0.1092 0.7612 0.7742 0.6468 0.1765 0.6578 0.7647 0.1109 0.1390 0.6238 0.1279 0.7762 0.6792 0.1454 0.7079 0.6823 0.1660 0.7774 0.6560 0 1 0 2 0 8 1 18 2 6 3 10 4 5 4 8 4 11 6 7 6 9 6 16 7 10 10 11 10 14 12 13 12 14 12 17 15 16 15 17 15 20 18 19 18 20 -0.007332176 -533.958233685622 -0.73253 0.09857 -0.63397 -0.01166 -0.02959 -0.04125 -2.37527 -0.35280 -2.72807 2.80106 7.11974