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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5404,-.0799,-1.0995;.9008,.605,-1.0753;-.8639,-.0257,-2.0056;-.9296,1.3029,-.1509;.2075,-1.508,-.8443;.9389,-.4888,1.6036;-2.4922,-1.026,.4016;-2.6689,-.2643,.9561;1.8002,1.0394,-.9498;1.5989,1.9733,-.8485;-1.7708,-.7005,-.2081;1.7379,.5411,.83;.7113,-2.3386,-.5868;1.5953,-2.0164,-.4159;-1.0547,2.0329,.5042;-.4172,1.816,1.1914;1.5503,.2421,1.7378; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 286.4050643627 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.929e-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 -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5404,-.0799,-1.0995;.9008,.605,-1.0753;-.8639,-.0257,-2.0056;-.9296,1.3029,-.1509;.2075,-1.508,-.8443;.9389,-.4888,1.6036;-2.4922,-1.026,.4016;-2.6689,-.2643,.9561;1.8002,1.0394,-.9498;1.5989,1.9733,-.8485;-1.7708,-.7005,-.2081;1.7379,.5411,.83;.7113,-2.3386,-.5868;1.5953,-2.0164,-.4159;-1.0547,2.0329,.5042;-.4172,1.816,1.1914;1.5503,.2421,1.7378; 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 1285 GEPOL Volume 704.1982 GEPOL Surface-area 607.8147 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21677001 286.40506436 -743.62183438 -1211.66106780 468.03923342 -0.13028619 -911.68810449 454.47133447 2.00604094 30.000043196174 30.000043196174 60.000086392349 -30.029493075417 -2.676741037846 -32.706234113263 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.6395 -529.5347 -529.3304 -529.1411 -529.0969 -528.4817 -29.7775 -29.3970 -29.2727 -29.1427 -29.0490 -27.2519 -15.4450 -15.3570 -15.1641 -15.1616 -14.7458 -12.7812 -12.1847 -11.8975 -11.8510 -11.4544 -11.0257 -9.6883 -9.5363 -9.4038 -9.3262 -9.2307 -8.3755 -8.3331 3.0399 4.9153 5.1815 5.3723 5.9379 6.6894 8.2940 8.7198 9.6325 10.1942 10.4492 22.6264 22.9756 23.3528 23.9682 24.9140 25.2071 25.2260 25.9435 26.0745 26.5921 26.8961 27.0072 27.3393 27.9340 28.0554 28.2805 28.8682 30.1234 30.6469 31.9472 33.5925 33.6738 33.9486 34.1671 34.9051 35.4660 36.8770 37.3698 38.6853 46.9458 48.1245 48.1959 48.6455 48.9439 49.0531 49.2340 49.3070 49.4229 49.6085 49.6418 49.8593 49.9109 50.1015 50.2159 50.4903 50.5359 50.6121 50.8370 51.6147 52.5200 54.1276 54.6668 55.3326 58.5153 68.0175 68.9592 69.3874 70.0397 70.8043 71.7615 74.1718 75.1231 76.7308 77.3551 77.6371 686.5620 690.4648 692.7648 693.9111 695.0871 698.3583 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.957710 0.446187 0.413028 0.433983 0.437976 0.437708 -0.980709 0.426552 -0.942273 0.441679 0.436568 0.437391 -0.978660 0.431127 -0.965868 0.423046 -0.940024 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9577 0.5538 0.5870 0.5660 0.5620 0.5623 8.9807 0.5734 8.9423 0.5583 0.5634 0.5626 8.9787 0.5689 8.9659 0.5770 8.9400 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 -0.9577 0.4462 0.4130 0.4340 0.4380 0.4377 -0.9807 0.4266 -0.9423 0.4417 0.4366 0.4374 -0.9787 0.4311 -0.9659 0.4230 -0.9400 1.6542 0.8372 0.8077 0.8522 0.8448 0.8024 1.4724 0.8084 1.5781 0.7923 0.8477 0.8404 1.4804 0.8013 1.5010 0.8215 1.5431 1.6542 0.8372 0.8077 0.8522 0.8448 0.8024 1.4724 0.8084 1.5781 0.7923 0.8477 0.8404 1.4804 0.8013 1.5010 0.8215 1.5431 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2158 0.7977 0.1752 0.2010 0.1941 0.6038 0.6613 0.6368 0.7841 0.7973 0.6435 0.7848 0.1477 0.6938 0.7968 0.7855 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 -0.005959060 -457.181030567417 0.31538 0.37206 0.68744 1.23795 0.14150 1.37946 -0.82423 0.30277 -0.52146 1.62708 4.13571 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.537,-.077,-1.1011;.9035,.6046,-1.0825;-.8629,-.0238,-2.0045;-.9272,1.2993,-.1513;.2045,-1.5025,-.8244;.9434,-.4908,1.5953;-2.5103,-1.0191,.3837;-2.6664,-.2687,.9628;1.8029,1.0391,-.9531;1.5979,1.9732,-.8512;-1.7666,-.7033,-.2004;1.7331,.5559,.83;.7103,-2.3359,-.603;1.5911,-2.0139,-.394;-1.0581,2.0223,.5092;-.4125,1.8093,1.1892;1.5573,.2358,1.7354; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 286.3785772755 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.929e-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 0.008 sec Total time needed 0.013 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.537,-.077,-1.1011;.9035,.6046,-1.0825;-.8629,-.0238,-2.0045;-.9272,1.2993,-.1513;.2045,-1.5025,-.8244;.9434,-.4908,1.5953;-2.5103,-1.0191,.3837;-2.6664,-.2687,.9628;1.8029,1.0391,-.9531;1.5979,1.9732,-.8512;-1.7666,-.7033,-.2004;1.7331,.5559,.83;.7103,-2.3359,-.603;1.5911,-2.0139,-.394;-1.0581,2.0223,.5092;-.4125,1.8093,1.1892;1.5573,.2358,1.7354; 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 1285 GEPOL Volume 704.3510 GEPOL Surface-area 607.7478 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.21697535 286.37857728 -743.59555263 -1211.57188175 467.97632912 -0.13030984 -911.69024199 454.47326664 2.00603712 30.000038573280 30.000038573280 60.000077146560 -30.029756721767 -2.676782646676 -32.706539368443 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.6445 -529.5396 -529.3171 -529.1448 -529.1140 -528.4649 -29.7701 -29.3957 -29.2726 -29.1452 -29.0540 -27.2537 -15.4300 -15.3561 -15.1754 -15.1627 -14.7517 -12.7899 -12.1860 -11.8974 -11.8469 -11.4579 -11.0212 -9.6783 -9.5411 -9.4012 -9.3333 -9.2459 -8.3695 -8.3232 3.0301 4.8980 5.1566 5.3923 5.9403 6.7124 8.2853 8.7343 9.6427 10.2920 10.4666 22.6293 23.0099 23.3249 23.9431 24.9047 25.2158 25.2666 25.9503 26.0708 26.5450 26.9216 27.0100 27.3332 27.8952 28.0468 28.2536 28.8880 30.1388 30.6382 31.9554 33.5772 33.6856 33.9532 34.1501 35.0076 35.4830 36.8250 37.3532 38.7420 46.9662 48.1149 48.2045 48.6289 48.9406 49.0538 49.2370 49.3087 49.4205 49.6067 49.6329 49.8519 49.9136 50.1137 50.2354 50.4854 50.5509 50.6201 50.8222 51.6255 52.4984 54.1874 54.7596 55.3203 58.6261 67.9828 68.9850 69.2948 70.0273 70.8094 71.7874 74.1411 75.1745 76.8664 77.3968 77.8283 686.5828 690.4203 692.7699 694.1446 695.1120 698.3814 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.958783 0.446047 0.412951 0.433861 0.439099 0.438165 -0.980081 0.426664 -0.942162 0.441664 0.436971 0.437300 -0.978962 0.430852 -0.966143 0.422975 -0.940418 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9588 0.5540 0.5870 0.5661 0.5609 0.5618 8.9801 0.5733 8.9422 0.5583 0.5630 0.5627 8.9790 0.5691 8.9661 0.5770 8.9404 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 -0.9588 0.4460 0.4130 0.4339 0.4391 0.4382 -0.9801 0.4267 -0.9422 0.4417 0.4370 0.4373 -0.9790 0.4309 -0.9661 0.4230 -0.9404 1.6521 0.8373 0.8078 0.8526 0.8446 0.8018 1.4734 0.8085 1.5785 0.7921 0.8477 0.8405 1.4798 0.8020 1.5007 0.8215 1.5425 1.6521 0.8373 0.8078 0.8526 0.8446 0.8018 1.4734 0.8085 1.5785 0.7921 0.8477 0.8405 1.4798 0.8020 1.5007 0.8215 1.5425 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.2167 0.7976 0.1766 0.1996 0.1919 0.6033 0.6606 0.6373 0.7839 0.7971 0.6450 0.7849 0.1483 0.6931 0.7968 0.7857 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 -0.005964565 -457.181193758110 0.33770 0.36600 0.70371 1.24910 0.13330 1.38240 -0.73756 0.30227 -0.43529 1.61112 4.09514 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5334,-.0735,-1.104;.9053,.6066,-1.0875;-.8603,-.0199,-2.0056;-.9295,1.2898,-.147;.2167,-1.4932,-.8248;.9525,-.4953,1.5903;-2.5054,-1.0235,.3848;-2.679,-.2782,.9663;1.8043,1.0429,-.9562;1.5947,1.9765,-.8541;-1.7875,-.6833,-.2117;1.7383,.5539,.8222;.7035,-2.329,-.5933;1.5887,-2.0211,-.3712;-1.053,2.0152,.5117;-.4089,1.7974,1.1909;1.5565,.2392,1.7292; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 286.6765216713 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.934e-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 0.013 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5334,-.0735,-1.104;.9053,.6066,-1.0875;-.8603,-.0199,-2.0056;-.9295,1.2898,-.147;.2167,-1.4932,-.8248;.9525,-.4953,1.5903;-2.5054,-1.0235,.3848;-2.679,-.2782,.9663;1.8043,1.0429,-.9562;1.5947,1.9765,-.8541;-1.7875,-.6833,-.2117;1.7383,.5539,.8222;.7035,-2.329,-.5933;1.5887,-2.0211,-.3712;-1.053,2.0152,.5117;-.4089,1.7974,1.1909;1.5565,.2392,1.7292; 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 1286 GEPOL Volume 704.0626 GEPOL Surface-area 607.1438 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.21711473 286.67652167 -743.89363640 -1212.20361108 468.30997468 -0.13055227 -911.70024149 454.48312676 2.00601560 30.000039685818 30.000039685818 60.000079371637 -30.031072390409 -2.676971969193 -32.708044359602 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.6394 -529.5389 -529.3031 -529.1388 -529.1201 -528.4536 -29.7666 -29.3939 -29.2689 -29.1576 -29.0733 -27.2553 -15.4251 -15.3505 -15.1921 -15.1701 -14.7723 -12.7872 -12.1874 -11.8915 -11.8396 -11.4593 -11.0284 -9.6782 -9.5340 -9.3943 -9.3438 -9.2478 -8.3606 -8.3313 3.0448 4.8861 5.1580 5.4066 5.9356 6.7295 8.2961 8.7452 9.7192 10.3328 10.4221 22.6563 23.0209 23.3279 23.9334 24.9040 25.1936 25.2388 25.9409 26.0874 26.5255 26.8991 27.0146 27.3322 27.9129 28.0900 28.2826 28.8961 30.1477 30.6188 32.0013 33.5677 33.7269 33.9568 34.1561 34.9392 35.5073 36.8170 37.3938 38.7401 46.9536 48.1290 48.2232 48.6570 48.9370 49.0410 49.2441 49.3092 49.4254 49.5982 49.6250 49.8679 49.9277 50.1134 50.2309 50.4699 50.5628 50.6216 50.8550 51.6165 52.4916 54.2485 54.7402 55.3604 58.6154 68.0117 69.0501 69.3098 69.9993 70.7397 71.8897 74.1481 75.2555 77.0419 77.3497 77.8820 686.5868 690.4623 692.8721 694.0239 695.2254 698.4367 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.959201 0.446029 0.412915 0.433953 0.439108 0.438040 -0.978675 0.427299 -0.942163 0.441396 0.436491 0.437297 -0.978192 0.430746 -0.967025 0.422371 -0.940390 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9592 0.5540 0.5871 0.5660 0.5609 0.5620 8.9787 0.5727 8.9422 0.5586 0.5635 0.5627 8.9782 0.5693 8.9670 0.5776 8.9404 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 -0.9592 0.4460 0.4129 0.4340 0.4391 0.4380 -0.9787 0.4273 -0.9422 0.4414 0.4365 0.4373 -0.9782 0.4307 -0.9670 0.4224 -0.9404 1.6514 0.8371 0.8076 0.8527 0.8456 0.8022 1.4750 0.8076 1.5786 0.7924 0.8487 0.8405 1.4805 0.8021 1.4995 0.8225 1.5432 1.6514 0.8371 0.8076 0.8527 0.8456 0.8022 1.4750 0.8076 1.5786 0.7924 0.8487 0.8405 1.4805 0.8021 1.4995 0.8225 1.5432 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.2174 0.7976 0.1773 0.1999 0.1908 0.6025 0.6597 0.6382 0.7834 0.7971 0.6471 0.7850 0.1490 0.6923 0.7969 0.7855 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 -0.005968748 -457.181237531734 0.32045 0.35963 0.68008 1.23422 0.12083 1.35505 -0.74052 0.30196 -0.43855 1.57829 4.01169 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5332,-.0684,-1.1047;.9049,.6096,-1.0885;-.8611,-.0159,-2.0064;-.9256,1.2902,-.1475;.2181,-1.4925,-.8249;.9588,-.4973,1.5876;-2.5215,-1.0197,.3733;-2.6783,-.2789,.9654;1.8044,1.0463,-.9585;1.5935,1.9795,-.8564;-1.7868,-.6933,-.2097;1.7424,.5499,.8149;.7027,-2.3263,-.5815;1.5865,-2.0201,-.3585;-1.0539,2.0087,.5187;-.4051,1.7903,1.1936;1.5576,.2423,1.7234; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 286.6746594381 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.939e-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 0.024 sec -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5332,-.0684,-1.1047;.9049,.6096,-1.0885;-.8611,-.0159,-2.0064;-.9256,1.2902,-.1475;.2181,-1.4925,-.8249;.9588,-.4973,1.5876;-2.5215,-1.0197,.3733;-2.6783,-.2789,.9654;1.8044,1.0463,-.9585;1.5935,1.9795,-.8564;-1.7868,-.6933,-.2097;1.7424,.5499,.8149;.7027,-2.3263,-.5815;1.5865,-2.0201,-.3585;-1.0539,2.0087,.5187;-.4051,1.7903,1.1936;1.5576,.2423,1.7234; 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 1287 GEPOL Volume 704.1253 GEPOL Surface-area 607.1173 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.21724630 286.67465944 -743.89190574 -1212.19449287 468.30258713 -0.13026339 -911.69928811 454.48204181 2.00601829 30.000043150012 30.000043150012 60.000086300025 -30.030886467064 -2.676959979774 -32.707846446837 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.6381 -529.5352 -529.2987 -529.1426 -529.1323 -528.4542 -29.7680 -29.3902 -29.2641 -29.1636 -29.0835 -27.2505 -15.4264 -15.3459 -15.2025 -15.1626 -14.7814 -12.7884 -12.1922 -11.8921 -11.8342 -11.4615 -11.0273 -9.6805 -9.5282 -9.3890 -9.3518 -9.2573 -8.3610 -8.3274 3.0474 4.8859 5.1597 5.4066 5.9440 6.7459 8.3018 8.7385 9.6995 10.3221 10.4144 22.6645 23.0210 23.3141 23.9328 24.9133 25.1949 25.2411 25.9396 26.0994 26.5283 26.9123 27.0002 27.3422 27.8941 28.0755 28.2853 28.8966 30.1431 30.6330 32.0369 33.5810 33.7539 33.9626 34.1560 34.9749 35.4833 36.8309 37.3913 38.7362 46.9435 48.1292 48.2233 48.6403 48.9367 49.0434 49.2434 49.3132 49.4268 49.5931 49.6201 49.8537 49.9423 50.1089 50.2256 50.4644 50.5613 50.6301 50.8412 51.6346 52.4950 54.2295 54.7558 55.3570 58.6183 68.0462 69.0387 69.2960 69.9954 70.7411 71.8623 74.1737 75.2483 76.9744 77.3482 77.8267 686.5773 690.4837 692.8473 694.0144 695.1906 698.4102 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.959152 0.445956 0.412763 0.433881 0.439114 0.437925 -0.978136 0.427421 -0.942195 0.441315 0.436232 0.437400 -0.977625 0.431102 -0.967649 0.421950 -0.940303 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9592 0.5540 0.5872 0.5661 0.5609 0.5621 8.9781 0.5726 8.9422 0.5587 0.5638 0.5626 8.9776 0.5689 8.9676 0.5780 8.9403 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 -0.9592 0.4460 0.4128 0.4339 0.4391 0.4379 -0.9781 0.4274 -0.9422 0.4413 0.4362 0.4374 -0.9776 0.4311 -0.9676 0.4220 -0.9403 1.6516 0.8371 0.8078 0.8528 0.8455 0.8025 1.4758 0.8078 1.5786 0.7924 0.8490 0.8405 1.4816 0.8019 1.4987 0.8231 1.5437 1.6516 0.8371 0.8078 0.8528 0.8455 0.8025 1.4758 0.8078 1.5786 0.7924 0.8490 0.8405 1.4816 0.8019 1.4987 0.8231 1.5437 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.2182 0.7977 0.1787 0.1990 0.1896 0.6017 0.6587 0.6389 0.7832 0.7968 0.6486 0.7852 0.1495 0.6919 0.7964 0.7852 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 -0.005970036 -457.181304334682 0.35937 0.35958 0.71895 1.20656 0.11265 1.31921 -0.73669 0.30176 -0.43493 1.56409 3.97560 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.529,-.0568,-1.1088;.9051,.6166,-1.0943;-.8584,-.0051,-2.0107;-.9234,1.2825,-.1431;.2094,-1.4962,-.8096;.9774,-.5012,1.5751;-2.5451,-1.0177,.3538;-2.6875,-.2874,.9618;1.8062,1.0532,-.966;1.5936,1.9856,-.8627;-1.8007,-.6968,-.218;1.7453,.5576,.8015;.7055,-2.3253,-.5688;1.5761,-2.0093,-.314;-1.0481,1.9946,.533;-.3947,1.7677,1.2013;1.5719,.2425,1.7097; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 286.5713932301 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.941e-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 -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.529,-.0568,-1.1088;.9051,.6166,-1.0943;-.8584,-.0051,-2.0107;-.9234,1.2825,-.1431;.2094,-1.4962,-.8096;.9774,-.5012,1.5751;-2.5451,-1.0177,.3538;-2.6875,-.2874,.9618;1.8062,1.0532,-.966;1.5936,1.9856,-.8627;-1.8007,-.6968,-.218;1.7453,.5576,.8015;.7055,-2.3253,-.5688;1.5761,-2.0093,-.314;-1.0481,1.9946,.533;-.3947,1.7677,1.2013;1.5719,.2425,1.7097; 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 1289 GEPOL Volume 704.4945 GEPOL Surface-area 607.1343 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21743192 286.57139323 -743.78882515 -1211.96605852 468.17723337 -0.12995425 -911.69217160 454.47473968 2.00603486 30.000046651532 30.000046651532 60.000093303064 -30.029775479096 -2.676850095996 -32.706625575092 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.6390 -529.5292 -529.2845 -529.1626 -529.1587 -528.4550 -29.7675 -29.3808 -29.2542 -29.1668 -29.1013 -27.2399 -15.4234 -15.3392 -15.2124 -15.1469 -14.7959 -12.7916 -12.1998 -11.8931 -11.8244 -11.4637 -11.0223 -9.6756 -9.5249 -9.3768 -9.3693 -9.2762 -8.3559 -8.3247 3.0454 4.8706 5.1556 5.4071 5.9540 6.8153 8.3142 8.7123 9.6892 10.2619 10.4079 22.6736 23.0372 23.2886 23.9161 24.9185 25.1903 25.2679 25.9421 26.1130 26.5151 26.9194 27.0070 27.3445 27.8768 28.0350 28.2863 28.9016 30.1493 30.6405 32.0904 33.5915 33.8053 33.9520 34.1592 35.0393 35.4077 36.8681 37.4307 38.7587 46.9177 48.1296 48.2413 48.6265 48.9323 49.0378 49.2472 49.3160 49.4311 49.5744 49.6123 49.8413 49.9543 50.1062 50.2069 50.4503 50.5661 50.6382 50.8455 51.6458 52.4974 54.2123 54.7841 55.3613 58.6361 68.0828 69.0290 69.2402 69.9869 70.6821 71.8303 74.2279 75.1999 76.8122 77.3037 77.7468 686.5597 690.5101 692.8266 693.9447 695.1360 698.3771 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.959067 0.445608 0.412454 0.433759 0.438757 0.438053 -0.976363 0.428152 -0.942397 0.441110 0.435927 0.437521 -0.976918 0.431629 -0.969002 0.421243 -0.940469 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9591 0.5544 0.5875 0.5662 0.5612 0.5619 8.9764 0.5718 8.9424 0.5589 0.5641 0.5625 8.9769 0.5684 8.9690 0.5788 8.9405 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 -0.9591 0.4456 0.4125 0.4338 0.4388 0.4381 -0.9764 0.4282 -0.9424 0.4411 0.4359 0.4375 -0.9769 0.4316 -0.9690 0.4212 -0.9405 1.6518 0.8373 0.8081 0.8529 0.8460 0.8026 1.4783 0.8072 1.5785 0.7925 0.8494 0.8407 1.4829 0.8020 1.4968 0.8241 1.5443 1.6518 0.8373 0.8081 0.8529 0.8460 0.8026 1.4783 0.8072 1.5785 0.7925 0.8494 0.8407 1.4829 0.8020 1.4968 0.8241 1.5443 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2206 0.7979 0.1812 0.1973 0.1862 0.5999 0.6566 0.6408 0.7826 0.7962 0.6520 0.7854 0.1510 0.6904 0.7952 0.7850 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 -0.005971029 -457.181386765588 0.34676 0.35285 0.69962 1.18870 0.09420 1.28290 -0.69450 0.30316 -0.39134 1.51276 3.84512 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5283,-.0457,-1.1137;.9004,.6256,-1.1046;-.8588,.0086,-2.015;-.9137,1.2719,-.1362;.2193,-1.4851,-.8017;1.0049,-.5033,1.5608;-2.5718,-1.0184,.3296;-2.7078,-.2981,.9498;1.8041,1.0606,-.9764;1.5926,1.9932,-.8714;-1.8222,-.6981,-.2312;1.7577,.5662,.7857;.6969,-2.3178,-.541;1.5625,-2.012,-.2568;-1.0458,1.9701,.5557;-.3805,1.7418,1.212;1.5939,.2449,1.6945; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 286.5902503001 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.938e-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 -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.5283,-.0457,-1.1137;.9004,.6256,-1.1046;-.8588,.0086,-2.015;-.9137,1.2719,-.1362;.2193,-1.4851,-.8017;1.0049,-.5033,1.5608;-2.5718,-1.0184,.3296;-2.7078,-.2981,.9498;1.8041,1.0606,-.9764;1.5926,1.9932,-.8714;-1.8222,-.6981,-.2312;1.7577,.5662,.7857;.6969,-2.3178,-.541;1.5625,-2.012,-.2568;-1.0458,1.9701,.5557;-.3805,1.7418,1.212;1.5939,.2449,1.6945; 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 1283 GEPOL Volume 704.6152 GEPOL Surface-area 606.6491 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21760683 286.59025030 -743.80785713 -1212.00861297 468.20075584 -0.13009169 -911.69030512 454.47269829 2.00603977 30.000037292850 30.000037292850 60.000074585699 -30.029344067624 -2.676871233658 -32.706215301283 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.6392 -529.5238 -529.2660 -529.1822 -529.1792 -528.4499 -29.7631 -29.3734 -29.2472 -29.1681 -29.1223 -27.2366 -15.4172 -15.3358 -15.2255 -15.1311 -14.8096 -12.7913 -12.2088 -11.8920 -11.8124 -11.4702 -11.0216 -9.6713 -9.5166 -9.3891 -9.3613 -9.2903 -8.3545 -8.3268 3.0534 4.8555 5.1502 5.4143 5.9613 6.8906 8.3324 8.6913 9.7061 10.2003 10.4114 22.7083 23.0476 23.2810 23.8864 24.9224 25.1712 25.2831 25.9432 26.1448 26.4992 26.9266 27.0003 27.3453 27.8401 28.0492 28.3051 28.9104 30.1563 30.6521 32.1571 33.5966 33.8409 33.9415 34.1546 35.0634 35.3524 36.8510 37.4768 38.7962 46.8838 48.1443 48.2643 48.6256 48.9277 49.0341 49.2481 49.3217 49.4338 49.5549 49.6110 49.8387 49.9807 50.1017 50.1986 50.4276 50.5693 50.6748 50.8651 51.6575 52.4794 54.2242 54.8016 55.3468 58.6079 68.1039 69.0580 69.2481 69.9866 70.6249 71.8435 74.2660 75.1783 76.7961 77.1651 77.7678 686.5457 690.5684 692.8390 693.8347 695.1618 698.3745 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.958966 0.445710 0.412296 0.433763 0.438553 0.437829 -0.974368 0.428808 -0.942645 0.441032 0.435137 0.437651 -0.975953 0.432130 -0.970658 0.420353 -0.940672 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9590 0.5543 0.5877 0.5662 0.5614 0.5622 8.9744 0.5712 8.9426 0.5590 0.5649 0.5623 8.9760 0.5679 8.9707 0.5796 8.9407 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 -0.9590 0.4457 0.4123 0.4338 0.4386 0.4378 -0.9744 0.4288 -0.9426 0.4410 0.4351 0.4377 -0.9760 0.4321 -0.9707 0.4204 -0.9407 1.6515 0.8368 0.8082 0.8527 0.8462 0.8034 1.4809 0.8068 1.5784 0.7923 0.8505 0.8408 1.4846 0.8020 1.4946 0.8253 1.5449 1.6515 0.8368 0.8082 0.8527 0.8462 0.8034 1.4809 0.8068 1.5784 0.7923 0.8505 0.8408 1.4846 0.8020 1.4946 0.8253 1.5449 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.2223 0.7979 0.1840 0.1961 0.1830 0.5978 0.6539 0.6423 0.7818 0.7957 0.6561 0.7856 0.1524 0.6890 0.7941 0.7848 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 -0.005969986 -457.181433071458 0.37640 0.34586 0.72226 1.18092 0.07348 1.25440 -0.68420 0.30107 -0.38313 1.49732 3.80588 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.527,-.0427,-1.115;.899,.6284,-1.108;-.8569,.0154,-2.0162;-.9189,1.2574,-.1242;.2157,-1.4835,-.7907;1.022,-.5005,1.5592;-2.5864,-1.0192,.3131;-2.7205,-.3032,.9382;1.8024,1.0661,-.9822;1.5905,1.9986,-.8764;-1.8329,-.6989,-.2413;1.7702,.5661,.777;.6932,-2.3151,-.527;1.5539,-2.0061,-.2362;-1.0335,1.9653,.5606;-.3766,1.7266,1.2208;1.6092,.2499,1.6881; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 286.5591469957 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.936e-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 -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.527,-.0427,-1.115;.899,.6284,-1.108;-.8569,.0154,-2.0162;-.9189,1.2574,-.1242;.2157,-1.4835,-.7907;1.022,-.5005,1.5592;-2.5864,-1.0192,.3131;-2.7205,-.3032,.9382;1.8024,1.0661,-.9822;1.5905,1.9986,-.8764;-1.8329,-.6989,-.2413;1.7702,.5661,.777;.6932,-2.3151,-.527;1.5539,-2.0061,-.2362;-1.0335,1.9653,.5606;-.3766,1.7266,1.2208;1.6092,.2499,1.6881; 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 1288 GEPOL Volume 704.4536 GEPOL Surface-area 606.2537 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.21764723 286.55914700 -743.77679422 -1211.93921789 468.16242367 -0.12993655 -911.69677197 454.47912474 2.00602563 30.000040081201 30.000040081201 60.000080162402 -30.030142509222 -2.676952185517 -32.707094694738 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.6395 -529.5115 -529.2473 -529.2027 -529.1875 -528.4468 -29.7617 -29.3756 -29.2462 -29.1755 -29.1367 -27.2362 -15.4163 -15.3344 -15.2325 -15.1357 -14.8185 -12.7917 -12.2111 -11.8960 -11.8130 -11.4707 -11.0207 -9.6742 -9.5087 -9.4000 -9.3536 -9.3004 -8.3499 -8.3293 3.0582 4.8426 5.1589 5.4188 5.9626 6.9385 8.3342 8.6830 9.7448 10.1872 10.4105 22.7172 23.0587 23.2760 23.8947 24.9287 25.1672 25.2541 25.9406 26.1667 26.5028 26.9164 27.0316 27.3424 27.8375 28.0426 28.3082 28.9191 30.1690 30.6385 32.1787 33.6011 33.8401 33.9661 34.1631 35.0776 35.3297 36.8556 37.5172 38.7713 46.8802 48.1574 48.2718 48.6271 48.9259 49.0372 49.2447 49.3184 49.4374 49.5414 49.6143 49.8402 49.9760 50.0916 50.1988 50.4140 50.5671 50.6817 50.8716 51.6562 52.4888 54.2102 54.8027 55.3739 58.6330 68.1263 69.0678 69.2998 69.9755 70.6350 71.8460 74.2784 75.1730 76.8374 77.1535 77.8059 686.5507 690.5877 692.8977 693.7791 695.1618 698.4028 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.959089 0.445535 0.412292 0.433820 0.438492 0.437858 -0.973698 0.429440 -0.942876 0.440743 0.435311 0.437660 -0.975796 0.432230 -0.971344 0.420020 -0.940599 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9591 0.5545 0.5877 0.5662 0.5615 0.5621 8.9737 0.5706 8.9429 0.5593 0.5647 0.5623 8.9758 0.5678 8.9713 0.5800 8.9406 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 -0.9591 0.4455 0.4123 0.4338 0.4385 0.4379 -0.9737 0.4294 -0.9429 0.4407 0.4353 0.4377 -0.9758 0.4322 -0.9713 0.4200 -0.9406 1.6511 0.8369 0.8082 0.8529 0.8463 0.8034 1.4820 0.8060 1.5779 0.7927 0.8502 0.8408 1.4851 0.8021 1.4935 0.8258 1.5454 1.6511 0.8369 0.8082 0.8529 0.8463 0.8034 1.4820 0.8060 1.5779 0.7927 0.8502 0.8408 1.4851 0.8021 1.4935 0.8258 1.5454 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.2233 0.7978 0.1848 0.1957 0.1814 0.5969 0.6531 0.6428 0.7815 0.7955 0.6574 0.7857 0.1528 0.6887 0.7937 0.7848 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 -0.005967733 -457.181448372649 0.35503 0.34079 0.69582 1.15573 0.06648 1.22222 -0.65793 0.30167 -0.35626 1.45083 3.68771 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.527,-.0427,-1.115;.899,.6284,-1.108;-.8569,.0154,-2.0162;-.9189,1.2574,-.1242;.2157,-1.4835,-.7907;1.022,-.5005,1.5592;-2.5864,-1.0192,.3131;-2.7205,-.3032,.9382;1.8024,1.0661,-.9822;1.5905,1.9986,-.8764;-1.8329,-.6989,-.2413;1.7702,.5661,.777;.6932,-2.3151,-.527;1.5539,-2.0061,-.2362;-1.0335,1.9653,.5606;-.3766,1.7266,1.2208;1.6092,.2499,1.6881; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 286.5591469957 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 2.936e-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 -1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:-.527,-.0427,-1.115;.899,.6284,-1.108;-.8569,.0154,-2.0162;-.9189,1.2574,-.1242;.2157,-1.4835,-.7907;1.022,-.5005,1.5592;-2.5864,-1.0192,.3131;-2.7205,-.3032,.9382;1.8024,1.0661,-.9822;1.5905,1.9986,-.8764;-1.8329,-.6989,-.2413;1.7702,.5661,.777;.6932,-2.3151,-.527;1.5539,-2.0061,-.2362;-1.0335,1.9653,.5606;-.3766,1.7266,1.2208;1.6092,.2499,1.6881; 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 1288 GEPOL Volume 704.4536 GEPOL Surface-area 606.2537 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.21762496 286.55914700 -743.77677195 -1211.93802702 468.16125507 -0.12993673 -911.69523191 454.47760695 2.00602894 30.000040079875 30.000040079875 60.000080159750 -30.030100523619 -2.676950713932 -32.707051237550 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.6392 -529.5142 -529.2465 -529.1953 -529.1810 -528.4468 -29.7618 -29.3746 -29.2457 -29.1734 -29.1345 -27.2359 -15.4164 -15.3345 -15.2308 -15.1346 -14.8170 -12.7911 -12.2112 -11.8954 -11.8119 -11.4697 -11.0195 -9.6741 -9.5090 -9.3979 -9.3526 -9.2983 -8.3499 -8.3286 3.0586 4.8438 5.1590 5.4190 5.9631 6.9391 8.3343 8.6834 9.7456 10.1883 10.4104 22.7177 23.0594 23.2764 23.8949 24.9293 25.1677 25.2550 25.9405 26.1674 26.5044 26.9182 27.0325 27.3425 27.8386 28.0441 28.3086 28.9193 30.1694 30.6390 32.1790 33.6015 33.8402 33.9670 34.1646 35.0783 35.3303 36.8563 37.5175 38.7715 46.8809 48.1582 48.2721 48.6278 48.9268 49.0382 49.2451 49.3184 49.4382 49.5428 49.6157 49.8408 49.9765 50.0920 50.1992 50.4154 50.5683 50.6821 50.8724 51.6565 52.4891 54.2111 54.8037 55.3742 58.6337 68.1263 69.0690 69.3010 69.9755 70.6364 71.8463 74.2781 75.1742 76.8387 77.1547 77.8060 686.5518 690.5886 692.9001 693.7844 695.1626 698.4031 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.959107 0.445536 0.412292 0.433859 0.438456 0.437864 -0.973575 0.429444 -0.942935 0.440742 0.435252 0.437663 -0.975718 0.432229 -0.971389 0.419993 -0.940605 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9591 0.5545 0.5877 0.5661 0.5615 0.5621 8.9736 0.5706 8.9429 0.5593 0.5647 0.5623 8.9757 0.5678 8.9714 0.5800 8.9406 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 -0.9591 0.4455 0.4123 0.4339 0.4385 0.4379 -0.9736 0.4294 -0.9429 0.4407 0.4353 0.4377 -0.9757 0.4322 -0.9714 0.4200 -0.9406 1.6511 0.8369 0.8082 0.8529 0.8464 0.8034 1.4822 0.8060 1.5778 0.7927 0.8503 0.8408 1.4852 0.8021 1.4934 0.8258 1.5454 1.6511 0.8369 0.8082 0.8529 0.8464 0.8034 1.4822 0.8060 1.5778 0.7927 0.8503 0.8408 1.4852 0.8021 1.4934 0.8258 1.5454 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2234 0.7978 0.1848 0.1956 0.1813 0.5968 0.6530 0.6429 0.7815 0.7955 0.6575 0.7857 0.1528 0.6887 0.7937 0.7848 0 1 0 2 0 3 0 4 0 10 1 8 3 14 4 12 5 16 6 7 6 10 8 9 8 11 11 16 12 13 14 15 -0.005967733 -457.181426100129 0.35503 0.34056 0.69559 1.15573 0.06609 1.22182 -0.65793 0.30157 -0.35636 1.45041 3.68665