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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.6004,-1.1,-1.3515;.3375,-1.2162,-1.5328;-.6448,-.9878,-.3705;-.1736,2.3583,-1.1001;-.9398,.4896,-1.8918;.7808,-3.2355,.328;-.5925,-.8077,1.3314;-.117,-1.6427,1.4872;1.2712,1.1764,1.4123;.9511,1.8078,.7254;.0912,-.104,1.4001;1.1419,1.6379,2.2459;-1.1206,1.4204,-2.165;-2.0343,1.576,-1.9069;.3745,2.887,-.4723;1.1452,3.1511,-.9838;.6984,-3.3382,1.282;-.0611,-3.9213,1.3834; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 279.2993535268 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 3.287e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.6004,-1.1,-1.3515;.3375,-1.2162,-1.5328;-.6448,-.9878,-.3705;-.1736,2.3583,-1.1001;-.9398,.4896,-1.8918;.7808,-3.2355,.328;-.5925,-.8077,1.3314;-.117,-1.6427,1.4872;1.2712,1.1764,1.4123;.9511,1.8078,.7254;.0912,-.104,1.4001;1.1419,1.6379,2.2459;-1.1206,1.4204,-2.165;-2.0343,1.576,-1.9069;.3745,2.887,-.4723;1.1452,3.1511,-.9838;.6984,-3.3382,1.282;-.0611,-3.9213,1.3834; 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 1341 GEPOL Volume 712.7702 GEPOL Surface-area 605.1720 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71051250 279.29935353 -737.00986603 -1187.17432667 450.16446064 -0.06187662 -912.60604678 454.89553428 2.00618819 30.000010435871 30.000010435871 60.000020871743 -30.072969112540 -2.676202032737 -32.749171145277 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4070 -530.0358 -530.0087 -529.9832 -529.9530 -529.7380 -30.4341 -30.3222 -30.0680 -29.9639 -29.5522 -29.4049 -16.0110 -15.8332 -15.8177 -15.8033 -15.7680 -15.6498 -13.0386 -12.8390 -12.4596 -12.1752 -11.9374 -11.5217 -10.2271 -9.9809 -9.9451 -9.8915 -9.8595 -9.6865 3.0886 4.0073 4.6402 5.0791 5.4495 6.5125 6.8654 8.0496 8.6799 9.1834 9.9587 10.0257 22.4808 22.9372 23.3418 23.7513 23.9701 24.0878 25.0718 25.3215 26.0615 26.2643 26.5149 26.9319 27.1827 27.7771 27.9448 28.3739 28.9979 29.4855 30.8155 31.3319 31.9001 32.0567 32.6902 32.8335 33.4983 33.6244 34.0856 35.5833 37.4380 38.4916 47.1723 47.7579 47.9145 48.2220 48.2997 48.4103 48.5648 48.6423 48.6973 48.7622 48.7973 48.9484 48.9674 49.0383 49.2407 49.4340 49.5062 49.7057 51.5677 51.9332 53.2418 53.7568 54.4845 54.8765 65.1407 68.3029 68.8071 69.1528 69.3576 70.6798 72.6897 74.5406 75.0838 75.3468 75.7001 76.0508 687.3928 688.4502 690.4055 695.0149 695.4826 696.4466 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.917963 0.457658 0.455829 0.461027 0.461483 0.464089 -0.949336 0.446239 -0.920437 0.460267 0.452647 0.456568 -0.917812 0.458088 -0.920100 0.457595 -0.873591 0.467749 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9180 0.5423 0.5442 0.5390 0.5385 0.5359 8.9493 0.5538 8.9204 0.5397 0.5474 0.5434 8.9178 0.5419 8.9201 0.5424 8.8736 0.5323 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 -0.9180 0.4577 0.4558 0.4610 0.4615 0.4641 -0.9493 0.4462 -0.9204 0.4603 0.4526 0.4566 -0.9178 0.4581 -0.9201 0.4576 -0.8736 0.4677 1.6231 0.7747 0.8240 0.8154 0.8144 0.7728 1.5908 0.8217 1.6177 0.8156 0.8238 0.7754 1.6242 0.7740 1.6199 0.7744 1.6656 0.7654 1.6231 0.7747 0.8240 0.8154 0.8144 0.7728 1.5908 0.8217 1.6177 0.8156 0.8238 0.7754 1.6242 0.7740 1.6199 0.7744 1.6656 0.7654 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7748 0.6428 0.1644 0.1786 0.1671 0.6485 0.6498 0.7645 0.7016 0.6642 0.1210 0.6517 0.1589 0.7767 0.1642 0.7754 0.7757 0.7678 0 1 0 2 0 4 2 6 3 12 3 14 4 12 5 16 6 7 6 10 7 16 8 9 8 10 8 11 9 14 12 13 14 15 16 17 -0.005211149 -457.673008616792 0.34620 0.07322 0.41942 -0.46808 -0.23083 -0.69891 -0.24106 -0.01198 -0.25304 0.85347 2.16935 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.6026,-1.0965,-1.3525;.3335,-1.2233,-1.5376;-.6425,-.9942,-.3705;-.1757,2.3628,-1.0967;-.9414,.4925,-1.8938;.7938,-3.2495,.329;-.5969,-.8048,1.331;-.1234,-1.6411,1.4865;1.2716,1.1758,1.4123;.9556,1.8067,.7232;.089,-.1035,1.3995;1.1359,1.6373,2.2452;-1.1206,1.424,-2.1636;-2.0337,1.5801,-1.9038;.3768,2.8902,-.4718;1.1479,3.1482,-.9857;.6953,-3.3295,1.2839;-.0548,-3.924,1.3865; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 279.2990011338 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 3.287e-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 0.015 sec Total time needed 0.019 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.6026,-1.0965,-1.3525;.3335,-1.2233,-1.5376;-.6425,-.9942,-.3705;-.1757,2.3628,-1.0967;-.9414,.4925,-1.8938;.7938,-3.2495,.329;-.5969,-.8048,1.331;-.1234,-1.6411,1.4865;1.2716,1.1758,1.4123;.9556,1.8067,.7232;.089,-.1035,1.3995;1.1359,1.6373,2.2452;-1.1206,1.424,-2.1636;-2.0337,1.5801,-1.9038;.3768,2.8902,-.4718;1.1479,3.1482,-.9857;.6953,-3.3295,1.2839;-.0548,-3.924,1.3865; 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 1343 GEPOL Volume 712.4987 GEPOL Surface-area 605.0842 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71054558 279.29900113 -737.00954671 -1187.20160261 450.19205590 -0.06190879 -912.60690096 454.89635538 2.00618644 30.000013721244 30.000013721244 60.000027442489 -30.073089193801 -2.676214515085 -32.749303708886 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4092 -530.0334 -530.0063 -529.9828 -529.9551 -529.7331 -30.4340 -30.3220 -30.0663 -29.9633 -29.5531 -29.4025 -16.0104 -15.8335 -15.8194 -15.8016 -15.7640 -15.6469 -13.0412 -12.8461 -12.4609 -12.1698 -11.9288 -11.5225 -10.2283 -9.9814 -9.9438 -9.8883 -9.8602 -9.6845 3.0937 4.0049 4.6398 5.0788 5.4505 6.5080 6.8625 8.0536 8.6799 9.1973 9.9629 10.0218 22.4884 22.9307 23.3398 23.7417 23.9690 24.0883 25.0729 25.3260 26.0633 26.2567 26.5070 26.9271 27.1907 27.7750 27.9432 28.4109 28.9979 29.4791 30.8102 31.3335 31.8894 32.0486 32.6634 32.7942 33.4930 33.6240 34.0933 35.5948 37.4330 38.4978 47.1719 47.7532 47.9238 48.2216 48.3003 48.4088 48.5629 48.6448 48.6983 48.7647 48.7992 48.9456 48.9644 49.0349 49.2244 49.4296 49.5103 49.7166 51.5713 51.9140 53.2714 53.7752 54.4906 54.8995 65.1222 68.3279 68.8236 69.1333 69.3182 70.7209 72.7009 74.5109 75.0733 75.3508 75.7706 76.0575 687.3874 688.4518 690.4137 695.0064 695.4779 696.4727 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918040 0.457591 0.455534 0.460949 0.461526 0.464443 -0.949807 0.446755 -0.920271 0.460120 0.452395 0.456578 -0.917829 0.458043 -0.920050 0.457564 -0.873338 0.467836 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9180 0.5424 0.5445 0.5391 0.5385 0.5356 8.9498 0.5532 8.9203 0.5399 0.5476 0.5434 8.9178 0.5420 8.9201 0.5424 8.8733 0.5322 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 -0.9180 0.4576 0.4555 0.4609 0.4615 0.4644 -0.9498 0.4468 -0.9203 0.4601 0.4524 0.4566 -0.9178 0.4580 -0.9201 0.4576 -0.8733 0.4678 1.6226 0.7748 0.8244 0.8155 0.8145 0.7722 1.5904 0.8213 1.6178 0.8158 0.8240 0.7753 1.6243 0.7740 1.6200 0.7744 1.6662 0.7652 1.6226 0.7748 0.8244 0.8155 0.8145 0.7722 1.5904 0.8213 1.6178 0.8158 0.8240 0.7753 1.6243 0.7740 1.6200 0.7744 1.6662 0.7652 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7749 0.6431 0.1642 0.1788 0.1669 0.6488 0.6500 0.7648 0.7008 0.6647 0.1213 0.6520 0.1586 0.7767 0.1640 0.7754 0.7757 0.7676 0 1 0 2 0 4 2 6 3 12 3 14 4 12 5 16 6 7 6 10 7 16 8 9 8 10 8 11 9 14 12 13 14 15 16 17 -0.005206213 -457.673055982943 0.36392 0.07528 0.43921 -0.52116 -0.23534 -0.75650 -0.24703 -0.01095 -0.25798 0.91200 2.31813 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.6079,-1.0964,-1.355;.3265,-1.2323,-1.5434;-.6427,-.9832,-.3744;-.172,2.3649,-1.0971;-.9428,.4957,-1.8949;.8077,-3.2599,.3346;-.6008,-.8076,1.3298;-.1236,-1.6428,1.4818;1.2704,1.1745,1.4112;.9553,1.8069,.7235;.0829,-.1043,1.3991;1.1305,1.6335,2.245;-1.1218,1.4276,-2.1625;-2.0338,1.5844,-1.899;.3796,2.8936,-.4729;1.1527,3.1471,-.986;.6964,-3.325,1.2894;-.0488,-3.9254,1.3918; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 279.2052724428 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 3.290e-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 0.011 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.6079,-1.0964,-1.355;.3265,-1.2323,-1.5434;-.6427,-.9832,-.3744;-.172,2.3649,-1.0971;-.9428,.4957,-1.8949;.8077,-3.2599,.3346;-.6008,-.8076,1.3298;-.1236,-1.6428,1.4818;1.2704,1.1745,1.4112;.9553,1.8069,.7235;.0829,-.1043,1.3991;1.1305,1.6335,2.245;-1.1218,1.4276,-2.1625;-2.0338,1.5844,-1.899;.3796,2.8936,-.4729;1.1527,3.1471,-.986;.6964,-3.325,1.2894;-.0488,-3.9254,1.3918; 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 1342 GEPOL Volume 712.4525 GEPOL Surface-area 605.1789 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71054134 279.20527244 -736.91581378 -1187.02353986 450.10772608 -0.06202692 -912.60717508 454.89663374 2.00618582 30.000013727965 30.000013727965 60.000027455929 -30.073105238176 -2.676179402677 -32.749284640853 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4157 -530.0309 -530.0097 -529.9833 -529.9558 -529.7278 -30.4356 -30.3232 -30.0662 -29.9623 -29.5553 -29.4003 -16.0129 -15.8315 -15.8176 -15.7987 -15.7630 -15.6469 -13.0388 -12.8479 -12.4621 -12.1680 -11.9253 -11.5285 -10.2309 -9.9823 -9.9437 -9.8883 -9.8598 -9.6834 3.0974 4.0013 4.6375 5.0768 5.4499 6.5005 6.8607 8.0506 8.6844 9.2081 9.9559 10.0150 22.4969 22.9406 23.3430 23.7451 23.9720 24.0903 25.0785 25.3218 26.0676 26.2479 26.5018 26.9282 27.1983 27.7819 27.9455 28.4334 29.0028 29.4878 30.8212 31.3367 31.8823 32.0335 32.6206 32.7677 33.4785 33.6258 34.0861 35.5973 37.4354 38.5199 47.1626 47.7572 47.9270 48.2202 48.3010 48.4019 48.5599 48.6430 48.6991 48.7644 48.8039 48.9436 48.9598 49.0352 49.2149 49.4248 49.5055 49.7231 51.5694 51.9037 53.2941 53.7711 54.4901 54.9396 65.1057 68.3272 68.8212 69.1327 69.3162 70.7634 72.6968 74.5248 75.0910 75.3369 75.6842 76.0254 687.3760 688.4483 690.4261 694.9974 695.4756 696.4684 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918182 0.457514 0.455344 0.460884 0.461499 0.464804 -0.950067 0.446998 -0.920151 0.459927 0.452181 0.456550 -0.917772 0.458079 -0.920005 0.457529 -0.873136 0.468005 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9182 0.5425 0.5447 0.5391 0.5385 0.5352 8.9501 0.5530 8.9202 0.5401 0.5478 0.5434 8.9178 0.5419 8.9200 0.5425 8.8731 0.5320 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 -0.9182 0.4575 0.4553 0.4609 0.4615 0.4648 -0.9501 0.4470 -0.9202 0.4599 0.4522 0.4566 -0.9178 0.4581 -0.9200 0.4575 -0.8731 0.4680 1.6221 0.7749 0.8246 0.8156 0.8145 0.7716 1.5902 0.8212 1.6179 0.8160 0.8241 0.7754 1.6243 0.7740 1.6200 0.7744 1.6668 0.7651 1.6221 0.7749 0.8246 0.8156 0.8145 0.7716 1.5902 0.8212 1.6179 0.8160 0.8241 0.7754 1.6243 0.7740 1.6200 0.7744 1.6668 0.7651 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.7751 0.6432 0.1641 0.1789 0.1667 0.6491 0.6503 0.7648 0.7000 0.6653 0.1221 0.6526 0.1582 0.7768 0.1638 0.7754 0.7758 0.7674 0 1 0 2 0 4 2 6 3 12 3 14 4 12 5 16 6 7 6 10 7 16 8 9 8 10 8 11 9 14 12 13 14 15 16 17 -0.005201142 -457.673072146562 0.38304 0.07706 0.46010 -0.53996 -0.23983 -0.77979 -0.24910 -0.00970 -0.25880 0.94167 2.39354 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.6079,-1.0964,-1.355;.3265,-1.2323,-1.5434;-.6427,-.9832,-.3744;-.172,2.3649,-1.0971;-.9428,.4957,-1.8949;.8077,-3.2599,.3346;-.6008,-.8076,1.3298;-.1236,-1.6428,1.4818;1.2704,1.1745,1.4112;.9553,1.8069,.7235;.0829,-.1043,1.3991;1.1305,1.6335,2.245;-1.1218,1.4276,-2.1625;-2.0338,1.5844,-1.899;.3796,2.8936,-.4729;1.1527,3.1471,-.986;.6964,-3.325,1.2894;-.0488,-3.9254,1.3918; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 279.2052724428 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 3.290e-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 0.007 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-.6079,-1.0964,-1.355;.3265,-1.2323,-1.5434;-.6427,-.9832,-.3744;-.172,2.3649,-1.0971;-.9428,.4957,-1.8949;.8077,-3.2599,.3346;-.6008,-.8076,1.3298;-.1236,-1.6428,1.4818;1.2704,1.1745,1.4112;.9553,1.8069,.7235;.0829,-.1043,1.3991;1.1305,1.6335,2.245;-1.1218,1.4276,-2.1625;-2.0338,1.5844,-1.899;.3796,2.8936,-.4729;1.1527,3.1471,-.986;.6964,-3.325,1.2894;-.0488,-3.9254,1.3918; 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 1342 GEPOL Volume 712.4525 GEPOL Surface-area 605.1789 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.71054330 279.20527244 -736.91581575 -1187.02355797 450.10774222 -0.06202694 -912.60727175 454.89672844 2.00618561 30.000013726927 30.000013726927 60.000027453854 -30.073107291908 -2.676179290584 -32.749286582491 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.4133 -530.0324 -530.0079 -529.9830 -529.9562 -529.7302 -30.4353 -30.3228 -30.0661 -29.9622 -29.5550 -29.4009 -16.0126 -15.8310 -15.8174 -15.7986 -15.7629 -15.6475 -13.0386 -12.8480 -12.4619 -12.1681 -11.9254 -11.5285 -10.2306 -9.9820 -9.9436 -9.8882 -9.8598 -9.6838 3.0974 4.0015 4.6375 5.0770 5.4501 6.5008 6.8606 8.0507 8.6847 9.2078 9.9559 10.0153 22.4969 22.9407 23.3431 23.7454 23.9722 24.0905 25.0787 25.3214 26.0677 26.2481 26.5018 26.9282 27.1980 27.7821 27.9456 28.4336 29.0030 29.4877 30.8212 31.3370 31.8826 32.0336 32.6208 32.7679 33.4785 33.6259 34.0861 35.5973 37.4354 38.5198 47.1627 47.7573 47.9272 48.2205 48.3011 48.4020 48.5600 48.6431 48.6994 48.7643 48.8041 48.9437 48.9597 49.0351 49.2150 49.4249 49.5058 49.7227 51.5693 51.9038 53.2940 53.7713 54.4901 54.9396 65.1059 68.3272 68.8215 69.1329 69.3163 70.7627 72.6970 74.5248 75.0910 75.3373 75.6843 76.0257 687.3767 688.4488 690.4263 694.9972 695.4760 696.4670 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.918199 0.457529 0.455335 0.460881 0.461489 0.464798 -0.950093 0.447002 -0.920147 0.459926 0.452183 0.456542 -0.917743 0.458064 -0.919996 0.457521 -0.873094 0.468003 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9182 0.5425 0.5447 0.5391 0.5385 0.5352 8.9501 0.5530 8.9201 0.5401 0.5478 0.5435 8.9177 0.5419 8.9200 0.5425 8.8731 0.5320 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 -0.9182 0.4575 0.4553 0.4609 0.4615 0.4648 -0.9501 0.4470 -0.9201 0.4599 0.4522 0.4565 -0.9177 0.4581 -0.9200 0.4575 -0.8731 0.4680 1.6221 0.7749 0.8246 0.8156 0.8145 0.7716 1.5901 0.8213 1.6179 0.8160 0.8241 0.7754 1.6243 0.7740 1.6200 0.7744 1.6669 0.7651 1.6221 0.7749 0.8246 0.8156 0.8145 0.7716 1.5901 0.8213 1.6179 0.8160 0.8241 0.7754 1.6243 0.7740 1.6200 0.7744 1.6669 0.7651 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7750 0.6432 0.1640 0.1789 0.1667 0.6491 0.6503 0.7648 0.6999 0.6653 0.1221 0.6526 0.1582 0.7768 0.1637 0.7754 0.7758 0.7674 0 1 0 2 0 4 2 6 3 12 3 14 4 12 5 16 6 7 6 10 7 16 8 9 8 10 8 11 9 14 12 13 14 15 16 17 -0.005201142 -457.673074111585 0.38304 0.07706 0.46010 -0.53996 -0.23980 -0.77977 -0.24910 -0.00970 -0.25880 0.94165 2.39349