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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.2612,.7406,2.1243;-.6407,-.0874,1.7507;.2947,.4684,2.856;-1.0779,-1.5137,.1389;-.802,-1.4337,-1.541;-.5513,-2.2188,-2.0296;1.2846,.238,-1.8448;1.1911,.9305,-1.1521;-.0894,-.775,-1.6963;2.1625,-.1277,-1.7266;-1.2753,-1.5256,1.1016;-2.2314,-1.5383,1.1696;1.0445,2.0139,.1509;.5088,2.7803,-.0585;.582,1.5568,.8892; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.5289785875 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 3.226e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.2612,.7406,2.1243;-.6407,-.0874,1.7507;.2947,.4684,2.856;-1.0779,-1.5137,.1389;-.802,-1.4337,-1.541;-.5513,-2.2188,-2.0296;1.2846,.238,-1.8448;1.1911,.9305,-1.1521;-.0894,-.775,-1.6963;2.1625,-.1277,-1.7266;-1.2753,-1.5256,1.1016;-2.2314,-1.5383,1.1696;1.0445,2.0139,.1509;.5088,2.7803,-.0585;.582,1.5568,.8892; 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 1113 GEPOL Volume 589.5928 GEPOL Surface-area 498.2452 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42465881 206.52897859 -587.95363740 -937.27300851 349.31937112 -0.04233095 -760.55446699 379.12980818 2.00605294 25.000010515482 25.000010515482 50.000021030963 -25.072568399534 -2.232222726394 -27.304791125927 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9811 -529.9544 -529.9528 -529.9449 -529.9215 -30.3739 -30.0813 -30.0599 -29.5741 -29.5532 -16.1140 -15.9461 -15.9145 -15.8782 -15.7526 -13.0776 -13.0537 -11.8996 -11.8486 -11.1931 -10.0795 -9.9822 -9.9405 -9.8867 -9.7923 3.5127 4.5616 4.5941 5.5143 5.5526 7.7276 8.8283 8.8636 10.0781 10.1288 22.7219 23.1357 23.4956 23.6874 24.5106 25.0446 25.5202 25.7862 26.0404 26.9867 27.5505 27.6413 27.9234 28.5469 28.9233 31.6364 31.7640 32.7302 32.8267 33.0217 33.2685 33.7836 34.0074 36.3818 36.5150 47.3938 47.5724 48.2302 48.3954 48.4836 48.6501 48.7063 48.7377 48.7666 48.8172 48.9851 49.0231 49.4493 49.4885 49.5879 52.5029 52.7742 53.5147 54.3720 54.4153 68.3102 69.1319 69.4023 69.5159 69.8775 74.7650 75.4131 75.6610 76.1692 76.4056 688.4550 688.5379 694.7904 694.9702 695.7455 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.922749 0.463452 0.458192 0.464337 -0.922348 0.459107 -0.924512 0.463513 0.464724 0.457696 -0.920122 0.458737 -0.921829 0.458367 0.463437 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9227 0.5365 0.5418 0.5357 8.9223 0.5409 8.9245 0.5365 0.5353 0.5423 8.9201 0.5413 8.9218 0.5416 0.5366 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 -0.9227 0.4635 0.4582 0.4643 -0.9223 0.4591 -0.9245 0.4635 0.4647 0.4577 -0.9201 0.4587 -0.9218 0.4584 0.4634 1.6156 0.8129 0.7743 0.8121 1.6165 0.7742 1.6116 0.8124 0.8109 0.7753 1.6207 0.7737 1.6175 0.7741 0.8131 1.6156 0.8129 0.7743 0.8121 1.6165 0.7742 1.6116 0.8124 0.8109 0.7753 1.6207 0.7737 1.6175 0.7741 0.8131 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6479 0.7749 0.1626 0.1646 0.1599 0.6514 0.7737 0.6536 0.6496 0.1561 0.7753 0.1627 0.7746 0.7748 0.6496 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.003961329 -381.393068890428 0.13910 -0.00884 0.13026 -0.49209 -0.03172 -0.52381 0.13248 0.01144 0.14392 0.55862 1.41989 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.2808,.745,2.1251;-.6456,-.0923,1.7537;.3055,.4741,2.8377;-1.0931,-1.5304,.1226;-.8133,-1.4051,-1.5623;-.5632,-2.2302,-1.9923;1.2813,.2826,-1.8705;1.1968,.9333,-1.1331;-.0387,-.8062,-1.6897;2.1327,-.1459,-1.7263;-1.2649,-1.5353,1.0924;-2.2227,-1.5258,1.1783;1.0616,2.0215,.1705;.5043,2.7691,-.0652;.579,1.5537,.8917; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 205.9981383598 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 3.284e-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 0.005 sec Total time needed 0.010 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.2808,.745,2.1251;-.6456,-.0923,1.7537;.3055,.4741,2.8377;-1.0931,-1.5304,.1226;-.8133,-1.4051,-1.5623;-.5632,-2.2302,-1.9923;1.2813,.2826,-1.8705;1.1968,.9333,-1.1331;-.0387,-.8062,-1.6897;2.1327,-.1459,-1.7263;-1.2649,-1.5353,1.0924;-2.2227,-1.5258,1.1783;1.0616,2.0215,.1705;.5043,2.7691,-.0652;.579,1.5537,.8917; 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 1113 GEPOL Volume 590.6188 GEPOL Surface-area 498.7288 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42604099 205.99813836 -587.42417935 -936.16784532 348.74366597 -0.04428174 -760.49905015 379.07300916 2.00620733 25.000013197628 25.000013197628 50.000026395256 -25.063494135261 -2.231352419555 -27.294846554816 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9963 -529.9908 -529.9817 -529.9717 -529.9694 -30.3506 -30.0605 -30.0363 -29.5521 -29.5348 -15.9636 -15.8647 -15.8619 -15.8269 -15.7141 -13.0621 -13.0052 -11.9730 -11.8939 -11.3082 -10.0147 -9.9774 -9.9448 -9.8770 -9.8410 3.4777 4.5221 4.5568 5.4826 5.5118 7.6591 8.7519 8.7888 10.0116 10.0706 22.6200 23.1315 23.5050 23.7037 24.4788 25.0611 25.6194 25.7892 26.0133 27.0208 27.6222 27.7026 27.9606 28.6091 29.0234 31.4859 31.6349 32.5344 32.6535 32.7879 33.0912 33.7603 34.0408 36.4945 36.6473 47.5075 47.5620 48.2231 48.3540 48.4456 48.6478 48.6779 48.7257 48.7588 48.8390 48.9813 48.9930 49.4146 49.4474 49.5425 52.3449 52.4916 53.5922 54.3172 54.3869 68.1567 69.0458 69.2335 69.3268 69.8127 74.3392 75.2373 75.4252 76.0703 76.1229 688.3998 688.4221 694.8862 694.9589 695.7962 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.921587 0.462771 0.458015 0.462996 -0.920798 0.458230 -0.921057 0.462701 0.461805 0.457114 -0.919257 0.458490 -0.920665 0.458295 0.462947 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9216 0.5372 0.5420 0.5370 8.9208 0.5418 8.9211 0.5373 0.5382 0.5429 8.9193 0.5415 8.9207 0.5417 0.5371 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 -0.9216 0.4628 0.4580 0.4630 -0.9208 0.4582 -0.9211 0.4627 0.4618 0.4571 -0.9193 0.4585 -0.9207 0.4583 0.4629 1.6176 0.8135 0.7743 0.8132 1.6178 0.7745 1.6177 0.8130 0.8136 0.7753 1.6218 0.7738 1.6195 0.7740 0.8133 1.6176 0.8135 0.7743 0.8132 1.6178 0.7745 1.6177 0.8130 0.8136 0.7753 1.6218 0.7738 1.6195 0.7740 0.8133 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6485 0.7752 0.1634 0.1648 0.1612 0.6518 0.7751 0.6519 0.6491 0.1615 0.7763 0.1642 0.7748 0.7750 0.6494 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.003960014 -381.394447311655 0.15557 -0.00731 0.14826 -0.68094 -0.02075 -0.70169 0.22216 0.01286 0.23502 0.75471 1.91831 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.3051,.7468,2.1256;-.6493,-.0979,1.7482;.3159,.4751,2.812;-1.0927,-1.5205,.1125;-.8185,-1.3856,-1.5739;-.5471,-2.2355,-1.9497;1.2695,.307,-1.8818;1.2017,.9371,-1.122;-.0276,-.8054,-1.6909;2.0965,-.1696,-1.7223;-1.2523,-1.5524,1.0853;-2.2107,-1.5148,1.177;1.0794,2.0211,.1919;.5062,2.7484,-.079;.5731,1.5541,.8995; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 205.8651862918 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 3.321e-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 0.009 sec Total time needed 0.014 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.3051,.7468,2.1256;-.6493,-.0979,1.7482;.3159,.4751,2.812;-1.0927,-1.5205,.1125;-.8185,-1.3856,-1.5739;-.5471,-2.2355,-1.9497;1.2695,.307,-1.8818;1.2017,.9371,-1.122;-.0276,-.8054,-1.6909;2.0965,-.1696,-1.7223;-1.2523,-1.5524,1.0853;-2.2107,-1.5148,1.177;1.0794,2.0211,.1919;.5062,2.7484,-.079;.5731,1.5541,.8995; 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 1106 GEPOL Volume 591.5788 GEPOL Surface-area 499.3778 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42641871 205.86518629 -587.29160501 -935.83198100 348.54037600 -0.04587327 -760.46447856 379.03805985 2.00630111 25.000011181038 25.000011181038 50.000022362076 -25.057500785631 -2.230855215133 -27.288356000765 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0112 -530.0064 -530.0059 -530.0010 -529.9942 -30.3435 -30.0496 -30.0295 -29.5409 -29.5206 -15.8653 -15.8386 -15.7892 -15.7566 -15.6887 -13.0529 -12.9803 -12.0339 -11.9421 -11.4081 -9.9986 -9.9745 -9.9430 -9.8673 -9.8469 3.4460 4.4880 4.5345 5.4645 5.4933 7.5990 8.7049 8.7438 9.9757 10.0113 22.5471 23.1271 23.4937 23.6929 24.4517 25.0738 25.6455 25.7991 26.0143 27.0637 27.6630 27.7252 28.0391 28.7014 29.1481 31.4125 31.5456 32.3699 32.5160 32.6917 33.0340 33.8003 34.0975 36.6032 36.7201 47.5677 47.5910 48.2022 48.3178 48.4110 48.6120 48.6796 48.7073 48.7733 48.8650 48.9789 48.9931 49.4157 49.4401 49.5217 52.1338 52.2745 53.6220 54.2738 54.3597 68.0565 68.9322 69.1172 69.1728 69.6355 74.1255 75.0639 75.3172 75.8631 75.9575 688.3643 688.3716 694.9253 694.9825 695.8298 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.920309 0.461942 0.457793 0.462140 -0.919415 0.457633 -0.919328 0.461780 0.461008 0.456786 -0.918786 0.458085 -0.919443 0.458006 0.462109 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9203 0.5381 0.5422 0.5379 8.9194 0.5424 8.9193 0.5382 0.5390 0.5432 8.9188 0.5419 8.9194 0.5420 0.5379 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 -0.9203 0.4619 0.4578 0.4621 -0.9194 0.4576 -0.9193 0.4618 0.4610 0.4568 -0.9188 0.4581 -0.9194 0.4580 0.4621 1.6196 0.8141 0.7743 0.8139 1.6197 0.7749 1.6205 0.8136 0.8142 0.7754 1.6225 0.7740 1.6214 0.7741 0.8139 1.6196 0.8141 0.7743 0.8139 1.6197 0.7749 1.6205 0.8136 0.8142 0.7754 1.6225 0.7740 1.6214 0.7741 0.8139 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.6490 0.7756 0.1640 0.1653 0.1627 0.6513 0.7759 0.6510 0.6494 0.1634 0.7766 0.1649 0.7753 0.7755 0.6497 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.003975128 -381.394726007070 0.18300 -0.00597 0.17702 -0.75139 -0.01466 -0.76606 0.24232 0.00980 0.25212 0.82568 2.09871 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.316,.7484,2.1224;-.654,-.0981,1.7433;.3136,.4768,2.7998;-1.0887,-1.5215,.1117;-.8149,-1.3854,-1.5698;-.5369,-2.2314,-1.9387;1.2616,.3085,-1.8791;1.2011,.9389,-1.1208;-.0353,-.7961,-1.69;2.0831,-.1711,-1.7253;-1.247,-1.5603,1.0846;-2.2048,-1.5094,1.1752;1.0887,2.0175,.1994;.5139,2.7382,-.0828;.5744,1.5528,.9028; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.1128616077 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 3.294e-02 Time for diagonalization 0.002 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 0.010 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.316,.7484,2.1224;-.654,-.0981,1.7433;.3136,.4768,2.7998;-1.0887,-1.5215,.1117;-.8149,-1.3854,-1.5698;-.5369,-2.2314,-1.9387;1.2616,.3085,-1.8791;1.2011,.9389,-1.1208;-.0353,-.7961,-1.69;2.0831,-.1711,-1.7253;-1.247,-1.5603,1.0846;-2.2048,-1.5094,1.1752;1.0887,2.0175,.1994;.5139,2.7382,-.0828;.5744,1.5528,.9028; 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 1107 GEPOL Volume 591.1372 GEPOL Surface-area 499.0525 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42660359 206.11286161 -587.53946519 -936.27779819 348.73833300 -0.04584795 -760.48826268 379.06165910 2.00623894 25.000010142796 25.000010142796 50.000020285593 -25.060889584867 -2.231220694978 -27.292110279845 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0060 -530.0044 -529.9963 -529.9765 -529.9732 -30.3632 -30.0625 -30.0544 -29.5516 -29.5412 -15.8823 -15.8508 -15.7823 -15.7641 -15.7226 -13.0543 -12.9882 -12.0416 -11.9565 -11.4272 -10.0037 -9.9738 -9.9406 -9.8673 -9.8440 3.4608 4.5102 4.5502 5.4813 5.5372 7.6175 8.7402 8.7626 10.0107 10.0319 22.5453 23.1187 23.4852 23.6818 24.4792 25.0959 25.6378 25.8107 26.0201 27.0779 27.6870 27.7384 28.0553 28.7606 29.1985 31.4113 31.5549 32.3736 32.5147 32.7133 33.0913 33.8478 34.1404 36.6777 36.7710 47.5926 47.6299 48.1857 48.3016 48.3990 48.6035 48.6742 48.7012 48.7690 48.8453 48.9688 48.9866 49.4203 49.4447 49.5207 52.0790 52.2439 53.6300 54.2797 54.3691 68.1409 68.9693 69.1327 69.1842 69.7919 74.2963 75.1394 75.3600 75.8978 76.1028 688.4000 688.4272 694.9943 695.0286 695.8709 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919918 0.461600 0.457737 0.462268 -0.919392 0.457597 -0.919134 0.461696 0.461441 0.456824 -0.919042 0.457835 -0.919250 0.457902 0.461838 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9199 0.5384 0.5423 0.5377 8.9194 0.5424 8.9191 0.5383 0.5386 0.5432 8.9190 0.5422 8.9193 0.5421 0.5382 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 -0.9199 0.4616 0.4577 0.4623 -0.9194 0.4576 -0.9191 0.4617 0.4614 0.4568 -0.9190 0.4578 -0.9193 0.4579 0.4618 1.6202 0.8146 0.7742 0.8138 1.6200 0.7749 1.6209 0.8139 0.8143 0.7753 1.6225 0.7741 1.6217 0.7740 0.8142 1.6202 0.8146 0.7742 0.8138 1.6200 0.7749 1.6209 0.8139 0.8143 0.7753 1.6225 0.7741 1.6217 0.7740 0.8142 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6492 0.7757 0.1643 0.1656 0.1635 0.6505 0.7758 0.6506 0.6496 0.1639 0.7765 0.1651 0.7755 0.7756 0.6499 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.003986034 -381.394886291625 0.18459 -0.00127 0.18332 -0.73089 -0.01557 -0.74646 0.21663 0.00588 0.22250 0.80020 2.03394 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.3282,.7499,2.1167;-.6603,-.0981,1.7372;.3083,.4807,2.7852;-1.0812,-1.5183,.1066;-.8174,-1.381,-1.571;-.5158,-2.232,-1.9088;1.2522,.3155,-1.8813;1.1986,.941,-1.1201;-.0494,-.7773,-1.6903;2.06,-.1834,-1.7236;-1.2382,-1.5673,1.0796;-2.194,-1.5106,1.1707;1.0991,2.012,.2078;.5262,2.7272,-.083;.5788,1.5495,.9071; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.3878254807 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 3.276e-02 Time for diagonalization 0.003 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 0.009 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.3282,.7499,2.1167;-.6603,-.0981,1.7372;.3083,.4807,2.7852;-1.0812,-1.5183,.1066;-.8174,-1.381,-1.571;-.5158,-2.232,-1.9088;1.2522,.3155,-1.8813;1.1986,.941,-1.1201;-.0494,-.7773,-1.6903;2.06,-.1834,-1.7236;-1.2382,-1.5673,1.0796;-2.194,-1.5106,1.1707;1.0991,2.012,.2078;.5262,2.7272,-.083;.5788,1.5495,.9071; 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 1105 GEPOL Volume 590.7889 GEPOL Surface-area 498.7074 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42677019 206.38782548 -587.81459567 -936.77044552 348.95584985 -0.04613123 -760.51150466 379.08473448 2.00617813 25.000008303289 25.000008303289 50.000016606579 -25.063753046164 -2.231555064704 -27.295308110868 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9932 -529.9916 -529.9894 -529.9882 -529.9834 -30.3840 -30.0786 -30.0745 -29.5620 -29.5570 -15.8913 -15.8651 -15.7987 -15.7717 -15.7378 -13.0544 -12.9876 -12.0578 -11.9738 -11.4564 -10.0076 -9.9734 -9.9386 -9.8682 -9.8455 3.4664 4.5190 4.5703 5.5093 5.5671 7.6241 8.7571 8.7888 10.0246 10.0605 22.5261 23.1239 23.4784 23.6813 24.4889 25.1017 25.6281 25.8194 26.0181 27.0850 27.6897 27.7471 28.0709 28.8252 29.2669 31.4160 31.5437 32.3593 32.5189 32.7007 33.1389 33.9115 34.1964 36.7702 36.8567 47.6446 47.6664 48.1670 48.2862 48.3855 48.5960 48.6679 48.6914 48.7607 48.8244 48.9581 48.9776 49.4294 49.4537 49.5245 52.0054 52.1595 53.6304 54.2851 54.3641 68.1484 68.9953 69.1644 69.2455 69.7947 74.4139 75.2171 75.4361 75.9681 76.1756 688.4428 688.4546 695.0662 695.0749 695.9091 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919643 0.461321 0.457686 0.462165 -0.919612 0.457878 -0.919011 0.461803 0.461920 0.457058 -0.919434 0.457518 -0.919053 0.457808 0.461593 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9196 0.5387 0.5423 0.5378 8.9196 0.5421 8.9190 0.5382 0.5381 0.5429 8.9194 0.5425 8.9191 0.5422 0.5384 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 -0.9196 0.4613 0.4577 0.4622 -0.9196 0.4579 -0.9190 0.4618 0.4619 0.4571 -0.9194 0.4575 -0.9191 0.4578 0.4616 1.6208 0.8150 0.7741 0.8140 1.6205 0.7746 1.6216 0.8140 0.8142 0.7751 1.6220 0.7743 1.6221 0.7740 0.8146 1.6208 0.8150 0.7741 0.8140 1.6205 0.7746 1.6216 0.8140 0.8142 0.7751 1.6220 0.7743 1.6221 0.7740 0.8146 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6494 0.7757 0.1646 0.1660 0.1651 0.6492 0.7755 0.6494 0.6495 0.1649 0.7762 0.1653 0.7758 0.7757 0.6501 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.004002436 -381.394994128826 0.19670 0.00327 0.19998 -0.73201 -0.01457 -0.74657 0.23090 0.00156 0.23245 0.80709 2.05146 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.3343,.7503,2.1153;-.6625,-.098,1.7333;.3085,.4826,2.7786;-1.0777,-1.5176,.1035;-.8171,-1.3821,-1.5707;-.5059,-2.2314,-1.8967;1.2473,.3208,-1.8813;1.2001,.9414,-1.1152;-.056,-.7675,-1.6923;2.0461,-.1932,-1.7243;-1.2346,-1.5686,1.0765;-2.1899,-1.5132,1.1694;1.1045,2.0112,.2143;.5325,2.7236,-.0865;.5775,1.5493,.909; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.4782974587 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 3.272e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.013 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.3343,.7503,2.1153;-.6625,-.098,1.7333;.3085,.4826,2.7786;-1.0777,-1.5176,.1035;-.8171,-1.3821,-1.5707;-.5059,-2.2314,-1.8967;1.2473,.3208,-1.8813;1.2001,.9414,-1.1152;-.056,-.7675,-1.6923;2.0461,-.1932,-1.7243;-1.2346,-1.5686,1.0765;-2.1899,-1.5132,1.1694;1.1045,2.0112,.2143;.5325,2.7236,-.0865;.5775,1.5493,.909; 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 1103 GEPOL Volume 590.6858 GEPOL Surface-area 498.6090 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42684693 206.47829746 -587.90514439 -936.93375547 349.02861108 -0.04629764 -760.51616438 379.08931745 2.00616617 25.000008426422 25.000008426422 50.000016852844 -25.064174364006 -2.231653285136 -27.295827649142 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0021 -529.9986 -529.9937 -529.9866 -529.9836 -30.3886 -30.0822 -30.0771 -29.5622 -29.5575 -15.8987 -15.8729 -15.8105 -15.7734 -15.7397 -13.0504 -12.9819 -12.0616 -11.9771 -11.4656 -10.0095 -9.9730 -9.9379 -9.8679 -9.8454 3.4650 4.5196 4.5748 5.5140 5.5835 7.6188 8.7536 8.7997 10.0261 10.0617 22.5239 23.1318 23.4838 23.6876 24.4972 25.0938 25.6127 25.8174 26.0100 27.0814 27.6737 27.7395 28.0696 28.8423 29.2791 31.4217 31.5324 32.3369 32.5053 32.7053 33.1766 33.9393 34.2178 36.7850 36.8888 47.6606 47.6798 48.1676 48.2886 48.3874 48.5939 48.6708 48.6927 48.7585 48.8144 48.9542 48.9741 49.4314 49.4570 49.5290 51.9658 52.1217 53.6188 54.2751 54.3576 68.1406 68.9795 69.1507 69.2611 69.8377 74.4400 75.2300 75.4585 75.9694 76.1856 688.4485 688.4573 695.0844 695.0936 695.9175 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919753 0.461349 0.457733 0.462269 -0.919743 0.457970 -0.919007 0.461852 0.462058 0.457276 -0.919826 0.457430 -0.919101 0.457928 0.461564 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9198 0.5387 0.5423 0.5377 8.9197 0.5420 8.9190 0.5381 0.5379 0.5427 8.9198 0.5426 8.9191 0.5421 0.5384 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 -0.9198 0.4613 0.4577 0.4623 -0.9197 0.4580 -0.9190 0.4619 0.4621 0.4573 -0.9198 0.4574 -0.9191 0.4579 0.4616 1.6208 0.8151 0.7741 0.8140 1.6207 0.7744 1.6219 0.8140 0.8142 0.7749 1.6215 0.7744 1.6221 0.7739 0.8147 1.6208 0.8151 0.7741 0.8140 1.6207 0.7744 1.6219 0.8140 0.8142 0.7749 1.6215 0.7744 1.6221 0.7739 0.8147 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6490 0.7756 0.1649 0.1664 0.1661 0.6482 0.7752 0.6485 0.6491 0.1657 0.7759 0.1656 0.7758 0.7755 0.6498 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.004009287 -381.395031215792 0.20077 0.00574 0.20651 -0.73861 -0.01417 -0.75278 0.22515 -0.00167 0.22348 0.81195 2.06381 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.3393,.7491,2.1145;-.6633,-.0997,1.7298;.3104,.4843,2.7725;-1.0773,-1.5114,.0946;-.8206,-1.3831,-1.5776;-.4814,-2.2377,-1.8685;1.2381,.3261,-1.8792;1.1993,.9417,-1.1086;-.0674,-.7548,-1.6983;2.026,-.2035,-1.7272;-1.2308,-1.5678,1.0686;-2.1859,-1.5162,1.1676;1.1108,2.0094,.2221;.5445,2.7221,-.0887;.5753,1.5491,.9115; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.5829715870 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 3.269e-02 Time for diagonalization 0.003 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 0.011 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.3393,.7491,2.1145;-.6633,-.0997,1.7298;.3104,.4843,2.7725;-1.0773,-1.5114,.0946;-.8206,-1.3831,-1.5776;-.4814,-2.2377,-1.8685;1.2381,.3261,-1.8792;1.1993,.9417,-1.1086;-.0674,-.7548,-1.6983;2.026,-.2035,-1.7272;-1.2308,-1.5678,1.0686;-2.1859,-1.5162,1.1676;1.1108,2.0094,.2221;.5445,2.7221,-.0887;.5753,1.5491,.9115; 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 1104 GEPOL Volume 590.6753 GEPOL Surface-area 498.6526 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42694607 206.58297159 -588.00991765 -937.12712482 349.11720717 -0.04660455 -760.51069809 379.08375203 2.00618120 25.000009977624 25.000009977624 50.000019955247 -25.063274496945 -2.231685383376 -27.294959880321 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0168 -530.0040 -529.9977 -529.9939 -529.9817 -30.3881 -30.0789 -30.0743 -29.5617 -29.5430 -15.9030 -15.8569 -15.8230 -15.7772 -15.7425 -13.0396 -12.9712 -12.0608 -11.9843 -11.4776 -10.0098 -9.9719 -9.9348 -9.8655 -9.8417 3.4580 4.5088 4.5767 5.5121 5.5958 7.6050 8.7462 8.8102 10.0295 10.0631 22.5075 23.1501 23.4932 23.7045 24.4982 25.0759 25.5890 25.8104 25.9987 27.0679 27.6457 27.7262 28.0487 28.8654 29.2878 31.4307 31.5129 32.3064 32.5052 32.6858 33.2117 33.9676 34.2416 36.7894 36.9295 47.6853 47.6907 48.1764 48.2966 48.3931 48.6002 48.6692 48.6994 48.7581 48.8059 48.9536 48.9759 49.4324 49.4647 49.5358 51.9307 52.0581 53.6025 54.2695 54.3358 68.0780 68.9777 69.1344 69.2664 69.8074 74.4565 75.2472 75.4726 75.9764 76.1777 688.4453 688.4637 695.0952 695.1344 695.9323 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.919930 0.461454 0.457737 0.462127 -0.919815 0.458063 -0.918883 0.461935 0.462281 0.457456 -0.920280 0.457407 -0.919116 0.458024 0.461537 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9199 0.5385 0.5423 0.5379 8.9198 0.5419 8.9189 0.5381 0.5377 0.5425 8.9203 0.5426 8.9191 0.5420 0.5385 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 -0.9199 0.4615 0.4577 0.4621 -0.9198 0.4581 -0.9189 0.4619 0.4623 0.4575 -0.9203 0.4574 -0.9191 0.4580 0.4615 1.6206 0.8150 0.7740 0.8142 1.6214 0.7744 1.6224 0.8141 0.8139 0.7747 1.6208 0.7744 1.6221 0.7738 0.8147 1.6206 0.8150 0.7740 0.8142 1.6214 0.7744 1.6224 0.8141 0.8139 0.7747 1.6208 0.7744 1.6221 0.7738 0.8147 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6485 0.7756 0.1653 0.1668 0.1676 0.6468 0.7750 0.6473 0.6485 0.1666 0.7756 0.1662 0.7758 0.7754 0.6495 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.004018148 -381.395055169324 0.21972 0.00888 0.22860 -0.74352 -0.01180 -0.75531 0.23956 -0.00382 0.23574 0.82361 2.09345 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.3332,.7487,2.1154;-.661,-.0993,1.7323;.3097,.4839,2.7794;-1.0796,-1.5125,.0966;-.818,-1.385,-1.5766;-.4887,-2.2362,-1.88;1.241,.3235,-1.88;1.1965,.9409,-1.1115;-.0614,-.762,-1.6982;2.0326,-.2001,-1.7247;-1.2338,-1.5644,1.0704;-2.1894,-1.5169,1.1687;1.1058,2.0101,.2166;.5416,2.7275,-.0849;.5763,1.5494,.9096; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.5724041962 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 3.268e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.012 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.3332,.7487,2.1154;-.661,-.0993,1.7323;.3097,.4839,2.7794;-1.0796,-1.5125,.0966;-.818,-1.385,-1.5766;-.4887,-2.2362,-1.88;1.241,.3235,-1.88;1.1965,.9409,-1.1115;-.0614,-.762,-1.6982;2.0326,-.2001,-1.7247;-1.2338,-1.5644,1.0704;-2.1894,-1.5169,1.1687;1.1058,2.0101,.2166;.5416,2.7275,-.0849;.5763,1.5494,.9096; 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 1105 GEPOL Volume 590.5214 GEPOL Surface-area 498.4078 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42691501 206.57240420 -587.99931920 -937.12058611 349.12126691 -0.04636579 -760.51936515 379.09245015 2.00615804 25.000009659868 25.000009659868 50.000019319735 -25.064520381391 -2.231767526037 -27.296287907428 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0004 -529.9995 -529.9979 -529.9895 -529.9826 -30.3906 -30.0812 -30.0789 -29.5644 -29.5508 -15.9031 -15.8716 -15.8226 -15.7836 -15.7575 -13.0440 -12.9771 -12.0582 -11.9749 -11.4630 -10.0105 -9.9727 -9.9365 -9.8672 -9.8443 3.4655 4.5180 4.5788 5.5131 5.5971 7.6174 8.7549 8.8135 10.0402 10.0655 22.5085 23.1500 23.4972 23.7062 24.4992 25.0837 25.5994 25.8082 25.9996 27.0670 27.6572 27.7252 28.0613 28.8479 29.2682 31.4428 31.5222 32.3309 32.5215 32.7050 33.2000 33.9519 34.2293 36.7626 36.9064 47.6722 47.6853 48.1786 48.2968 48.3910 48.5978 48.6662 48.6989 48.7556 48.8062 48.9523 48.9747 49.4317 49.4630 49.5324 51.9709 52.0960 53.6038 54.2725 54.3426 68.1237 69.0062 69.1753 69.2774 69.8499 74.4619 75.2603 75.4961 76.0052 76.1967 688.4560 688.4651 695.0939 695.1246 695.9297 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.920132 0.461605 0.457722 0.462294 -0.919876 0.457818 -0.919055 0.462055 0.462267 0.457506 -0.920169 0.457503 -0.919320 0.458062 0.461720 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9201 0.5384 0.5423 0.5377 8.9199 0.5422 8.9191 0.5379 0.5377 0.5425 8.9202 0.5425 8.9193 0.5419 0.5383 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 -0.9201 0.4616 0.4577 0.4623 -0.9199 0.4578 -0.9191 0.4621 0.4623 0.4575 -0.9202 0.4575 -0.9193 0.4581 0.4617 1.6202 0.8149 0.7741 0.8140 1.6210 0.7745 1.6222 0.8140 0.8139 0.7747 1.6209 0.7744 1.6218 0.7738 0.8146 1.6202 0.8149 0.7741 0.8140 1.6210 0.7745 1.6222 0.8140 0.8139 0.7747 1.6209 0.7744 1.6218 0.7738 0.8146 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6483 0.7756 0.1652 0.1668 0.1670 0.6472 0.7752 0.6474 0.6485 0.1666 0.7756 0.1660 0.7757 0.7754 0.6494 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.004013431 -381.395062437390 0.21061 0.00740 0.21802 -0.74187 -0.01190 -0.75377 0.24609 -0.00221 0.24388 0.82169 2.08857 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 O H H H O H O H H H O H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.3332,.7487,2.1154;-.661,-.0993,1.7323;.3097,.4839,2.7794;-1.0796,-1.5125,.0966;-.818,-1.385,-1.5766;-.4887,-2.2362,-1.88;1.241,.3235,-1.88;1.1965,.9409,-1.1115;-.0614,-.762,-1.6982;2.0326,-.2001,-1.7247;-1.2338,-1.5644,1.0704;-2.1894,-1.5169,1.1687;1.1058,2.0101,.2166;.5416,2.7275,-.0849;.5763,1.5494,.9096; 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 355 RIJ-ON(X) (HFX calculated with O(N)) on functions 355 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 50 Dim 95 ENuc 206.5724041962 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 3.268e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec 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" 79.997 AuxInfo=1/0/N:1;11;5;7;13/rA:15nOHHHOHOHHHOHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;/rC:-.3332,.7487,2.1154;-.661,-.0993,1.7323;.3097,.4839,2.7794;-1.0796,-1.5125,.0966;-.818,-1.385,-1.5766;-.4887,-2.2362,-1.88;1.241,.3235,-1.88;1.1965,.9409,-1.1115;-.0614,-.762,-1.6982;2.0326,-.2001,-1.7247;-1.2338,-1.5644,1.0704;-2.1894,-1.5169,1.1687;1.1058,2.0101,.2166;.5416,2.7275,-.0849;.5763,1.5494,.9096; 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 1105 GEPOL Volume 590.5214 GEPOL Surface-area 498.4078 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -381.42687669 206.57240420 -587.99928088 -937.11843452 349.11915364 -0.04636629 -760.51668176 379.08980507 2.00616496 25.000009660100 25.000009660100 50.000019320201 -25.064448168862 -2.231764955346 -27.296213124208 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.9987 -529.9934 -529.9897 -529.9868 -529.9814 -30.3889 -30.0787 -30.0778 -29.5626 -29.5487 -15.9018 -15.8695 -15.8213 -15.7829 -15.7561 -13.0428 -12.9756 -12.0565 -11.9737 -11.4615 -10.0085 -9.9715 -9.9351 -9.8661 -9.8421 3.4662 4.5192 4.5794 5.5139 5.5984 7.6185 8.7561 8.8145 10.0413 10.0667 22.5095 23.1505 23.4977 23.7066 24.4999 25.0848 25.6011 25.8088 26.0006 27.0678 27.6582 27.7258 28.0627 28.8490 29.2693 31.4445 31.5238 32.3325 32.5228 32.7066 33.2017 33.9534 34.2303 36.7637 36.9077 47.6735 47.6869 48.1798 48.2980 48.3927 48.5995 48.6673 48.6999 48.7566 48.8077 48.9538 48.9759 49.4327 49.4644 49.5336 51.9721 52.0974 53.6048 54.2739 54.3435 68.1253 69.0076 69.1765 69.2780 69.8520 74.4633 75.2615 75.4971 76.0060 76.1979 688.4594 688.4688 695.0983 695.1272 695.9332 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H -0.920111 0.461587 0.457722 0.462258 -0.919759 0.457803 -0.919054 0.462048 0.462186 0.457490 -0.920152 0.457501 -0.919253 0.458043 0.461692 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 O H H H O H O H H H O H O H H 8.9201 0.5384 0.5423 0.5377 8.9198 0.5422 8.9191 0.5380 0.5378 0.5425 8.9202 0.5425 8.9193 0.5420 0.5383 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 -0.9201 0.4616 0.4577 0.4623 -0.9198 0.4578 -0.9191 0.4620 0.4622 0.4575 -0.9202 0.4575 -0.9193 0.4580 0.4617 1.6203 0.8149 0.7741 0.8141 1.6211 0.7745 1.6222 0.8140 0.8140 0.7747 1.6210 0.7744 1.6219 0.7738 0.8146 1.6203 0.8149 0.7741 0.8141 1.6211 0.7745 1.6222 0.8140 0.8140 0.7747 1.6210 0.7744 1.6219 0.7738 0.8146 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6484 0.7756 0.1652 0.1668 0.1670 0.6472 0.7753 0.6475 0.6485 0.1666 0.7756 0.1661 0.7757 0.7754 0.6494 0 1 0 2 0 14 1 10 3 4 3 10 4 5 4 8 6 7 6 8 6 9 7 12 10 11 12 13 12 14 -0.004013431 -381.395024117499 0.21061 0.00739 0.21800 -0.74187 -0.01200 -0.75387 0.24609 -0.00225 0.24384 0.82176 2.08876