Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1418,-1.2988,.9433;-.2198,-1.1068,1.1705;-1.5918,-.4387,1.0821;.7894,1.2803,.4532;-.7109,.0625,-1.7722;1.0265,-1.1909,-1.6465;-2.1519,1.271,1.148;-2.7872,1.332,.4282;1.5791,-.1975,1.0022;1.8432,-.6154,.1489;-1.3174,1.6286,.7719;2.3852,-.1065,1.5195;-.7061,-.9023,-1.7405;-.9287,-1.1018,-.8021;.2549,2.0278,.1081;.6165,2.8122,.5358;1.985,-1.2836,-1.4363;2.4126,-.5867,-1.9459; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.2285833681 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 3.463e-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 0.010 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1418,-1.2988,.9433;-.2198,-1.1068,1.1705;-1.5918,-.4387,1.0821;.7894,1.2803,.4532;-.7109,.0625,-1.7722;1.0265,-1.1909,-1.6465;-2.1519,1.271,1.148;-2.7872,1.332,.4282;1.5791,-.1975,1.0022;1.8432,-.6154,.1489;-1.3174,1.6286,.7719;2.3852,-.1065,1.5195;-.7061,-.9023,-1.7405;-.9287,-1.1018,-.8021;.2549,2.0278,.1081;.6165,2.8122,.5358;1.985,-1.2836,-1.4363;2.4126,-.5867,-1.9459; 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 1327 GEPOL Volume 709.5745 GEPOL Surface-area 587.8298 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71665645 298.22858337 -755.94523982 -1224.54984492 468.60460510 -0.05924609 -912.56643639 454.84977993 2.00630291 30.000018643987 30.000018643987 60.000037287974 -30.064800583466 -2.677194583363 -32.741995166829 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2338 -530.1033 -530.0870 -530.0833 -529.9933 -529.9223 -30.4847 -30.1810 -30.1201 -29.8346 -29.7640 -29.4973 -16.2632 -15.9674 -15.8029 -15.6977 -15.6843 -15.5934 -13.1319 -12.5876 -12.4559 -12.3352 -12.0560 -11.5814 -10.1615 -10.0670 -9.9836 -9.9471 -9.8908 -9.7763 2.8618 4.3804 4.7911 5.0924 5.6210 6.3396 8.0024 8.1438 8.3948 9.1611 9.2899 9.5997 22.2923 22.6336 23.0714 24.1821 24.2628 24.6535 25.0561 25.3985 25.7096 25.9682 26.8614 27.1305 27.7111 28.1298 28.2881 28.7892 29.3216 29.6611 30.8315 31.2573 31.9290 32.3384 32.5756 32.9557 33.4760 34.7467 35.4107 35.7157 38.3321 38.9531 45.7678 47.9519 48.1941 48.2320 48.3097 48.4325 48.5045 48.6290 48.7399 48.7719 48.8198 48.8853 49.0822 49.2028 49.3051 49.4731 49.5328 50.1881 51.5442 53.0338 53.1908 53.9691 54.5670 54.9758 67.3883 68.4012 68.5688 69.0865 69.3908 70.3612 73.4643 73.8741 74.2487 74.5603 74.7736 75.0255 686.0547 690.5906 691.5131 694.5574 694.8200 696.1561 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.930791 0.448165 0.449554 0.461086 0.453322 0.458333 -0.916708 0.456804 -0.903247 0.465016 0.456917 0.467774 -0.912413 0.452802 -0.914497 0.460418 -0.911973 0.459437 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9308 0.5518 0.5504 0.5389 0.5467 0.5417 8.9167 0.5432 8.9032 0.5350 0.5431 0.5322 8.9124 0.5472 8.9145 0.5396 8.9120 0.5406 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9308 0.4482 0.4496 0.4611 0.4533 0.4583 -0.9167 0.4568 -0.9032 0.4650 0.4569 0.4678 -0.9124 0.4528 -0.9145 0.4604 -0.9120 0.4594 1.6117 0.8130 0.8254 0.8122 0.7834 0.8157 1.6207 0.7757 1.6694 0.8079 0.8180 0.7669 1.6279 0.8242 1.6265 0.7729 1.6308 0.7736 1.6117 0.8130 0.8254 0.8122 0.7834 0.8157 1.6207 0.7757 1.6694 0.8079 0.8180 0.7669 1.6279 0.8242 1.6265 0.7729 1.6308 0.7736 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7273 0.6774 0.1628 0.1492 0.1451 0.6632 0.7732 0.1573 0.6596 0.7771 0.6637 0.6399 0.7642 0.1659 0.1528 0.6619 0.7733 0.7743 0 1 0 2 0 13 2 6 3 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 14 15 16 17 -0.006088724 -457.675170437882 1.56421 0.18684 1.75105 2.27704 0.08734 2.36437 -0.08839 -0.01246 -0.10086 2.94391 7.48283 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1445,-1.2975,.9471;-.2216,-1.1097,1.1742;-1.5902,-.4354,1.0862;.7872,1.2788,.4463;-.7185,.0589,-1.7791;1.028,-1.1889,-1.6479;-2.1502,1.2721,1.1449;-2.7824,1.3286,.4221;1.5777,-.1978,1.0012;1.8432,-.6145,.1479;-1.3145,1.6289,.7704;2.3838,-.1056,1.518;-.7058,-.9034,-1.7378;-.9227,-1.0967,-.7977;.2567,2.0315,.1069;.6126,2.8076,.5505;1.9852,-1.2845,-1.439;2.4127,-.5871,-1.946; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.2410205634 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 3.467e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1445,-1.2975,.9471;-.2216,-1.1097,1.1742;-1.5902,-.4354,1.0862;.7872,1.2788,.4463;-.7185,.0589,-1.7791;1.028,-1.1889,-1.6479;-2.1502,1.2721,1.1449;-2.7824,1.3286,.4221;1.5777,-.1978,1.0012;1.8432,-.6145,.1479;-1.3145,1.6289,.7704;2.3838,-.1056,1.518;-.7058,-.9034,-1.7378;-.9227,-1.0967,-.7977;.2567,2.0315,.1069;.6126,2.8076,.5505;1.9852,-1.2845,-1.439;2.4127,-.5871,-1.946; 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 1328 GEPOL Volume 709.4751 GEPOL Surface-area 587.9129 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71663100 298.24102056 -755.95765156 -1224.55693752 468.59928596 -0.05941115 -912.58227309 454.86564210 2.00626776 30.000018113151 30.000018113151 60.000036226302 -30.066774003280 -2.677306604486 -32.744080607766 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2348 -530.1004 -530.0870 -530.0816 -529.9964 -529.9189 -30.4931 -30.1940 -30.1271 -29.8433 -29.7756 -29.5044 -16.2654 -15.9745 -15.8119 -15.7120 -15.6926 -15.5937 -13.1349 -12.5914 -12.4580 -12.3364 -12.0619 -11.5891 -10.1619 -10.0710 -9.9864 -9.9499 -9.8949 -9.7784 2.8652 4.3821 4.7967 5.1039 5.6312 6.3407 8.0209 8.1475 8.3933 9.1664 9.2995 9.5985 22.3124 22.6393 23.0587 24.1787 24.2764 24.6476 25.0725 25.4039 25.7067 25.9797 26.8685 27.1353 27.7205 28.1428 28.2869 28.8003 29.3163 29.6536 30.8471 31.2537 31.9246 32.3462 32.5992 32.9718 33.4981 34.7570 35.3971 35.6973 38.3125 38.9509 45.7750 47.9531 48.1885 48.2241 48.3016 48.4239 48.5004 48.6255 48.7301 48.7636 48.8152 48.8847 49.0807 49.1995 49.3018 49.4709 49.5456 50.1825 51.5320 53.0459 53.1833 53.9753 54.5589 54.9941 67.4779 68.4338 68.5673 69.0804 69.4414 70.3682 73.5059 73.9317 74.2612 74.5686 74.8030 75.0196 686.0632 690.6065 691.5099 694.5786 694.8436 696.1648 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.930791 0.448148 0.449599 0.460986 0.453546 0.458446 -0.916644 0.456854 -0.903101 0.464919 0.456881 0.467745 -0.912632 0.452694 -0.914444 0.460443 -0.912046 0.459397 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9308 0.5519 0.5504 0.5390 0.5465 0.5416 8.9166 0.5431 8.9031 0.5351 0.5431 0.5323 8.9126 0.5473 8.9144 0.5396 8.9120 0.5406 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9308 0.4481 0.4496 0.4610 0.4535 0.4584 -0.9166 0.4569 -0.9031 0.4649 0.4569 0.4677 -0.9126 0.4527 -0.9144 0.4604 -0.9120 0.4594 1.6117 0.8129 0.8254 0.8125 0.7830 0.8156 1.6209 0.7756 1.6695 0.8080 0.8181 0.7669 1.6273 0.8245 1.6267 0.7728 1.6306 0.7736 1.6117 0.8129 0.8254 0.8125 0.7830 0.8156 1.6209 0.7756 1.6695 0.8080 0.8181 0.7669 1.6273 0.8245 1.6267 0.7728 1.6306 0.7736 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.7276 0.6771 0.1630 0.1495 0.1450 0.6634 0.7733 0.1569 0.6600 0.7771 0.6634 0.6404 0.7642 0.1654 0.1531 0.6619 0.7733 0.7744 0 1 0 2 0 13 2 6 3 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 14 15 16 17 -0.006090048 -457.675195238609 1.56415 0.18633 1.75048 2.26738 0.08894 2.35632 -0.08473 -0.01176 -0.09650 2.93696 7.46517 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1453,-1.2971,.9514;-.2237,-1.1075,1.1811;-1.5925,-.4348,1.0862;.7896,1.2831,.4535;-.7241,.0559,-1.782;1.0297,-1.1912,-1.6494;-2.1462,1.2712,1.1396;-2.7777,1.3254,.416;1.5785,-.1973,1.0007;1.8425,-.6162,.1485;-1.3107,1.6277,.7643;2.3857,-.1054,1.5155;-.7071,-.905,-1.7367;-.9276,-1.0981,-.798;.2607,2.0341,.1093;.608,2.8089,.56;1.9868,-1.2838,-1.4426;2.4104,-.5844,-1.9493; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.1967467105 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 3.475e-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 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1453,-1.2971,.9514;-.2237,-1.1075,1.1811;-1.5925,-.4348,1.0862;.7896,1.2831,.4535;-.7241,.0559,-1.782;1.0297,-1.1912,-1.6494;-2.1462,1.2712,1.1396;-2.7777,1.3254,.416;1.5785,-.1973,1.0007;1.8425,-.6162,.1485;-1.3107,1.6277,.7643;2.3857,-.1054,1.5155;-.7071,-.905,-1.7367;-.9276,-1.0981,-.798;.2607,2.0341,.1093;.608,2.8089,.56;1.9868,-1.2838,-1.4426;2.4104,-.5844,-1.9493; 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 1329 GEPOL Volume 709.5908 GEPOL Surface-area 588.1796 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71658099 298.19674671 -755.91332770 -1224.46922209 468.55589439 -0.05934599 -912.58966779 454.87308679 2.00625118 30.000017352060 30.000017352060 60.000034704121 -30.067824741650 -2.677339111514 -32.745163853165 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2370 -530.0973 -530.0846 -530.0751 -529.9956 -529.9110 -30.4954 -30.2008 -30.1289 -29.8470 -29.7808 -29.5057 -16.2625 -15.9773 -15.8140 -15.7237 -15.6971 -15.5916 -13.1363 -12.5930 -12.4553 -12.3361 -12.0615 -11.5929 -10.1677 -10.0735 -9.9867 -9.9467 -9.8942 -9.7728 2.8698 4.3837 4.7972 5.1109 5.6392 6.3416 8.0211 8.1473 8.3953 9.1687 9.3008 9.6003 22.3313 22.6235 23.0580 24.1797 24.2829 24.6440 25.0835 25.4137 25.7086 25.9824 26.8719 27.1460 27.7329 28.1469 28.2773 28.7990 29.3202 29.6456 30.8577 31.2541 31.9214 32.3527 32.5915 32.9486 33.5000 34.7542 35.3891 35.6864 38.3023 38.9415 45.7762 47.9548 48.1869 48.2181 48.2997 48.4208 48.4998 48.6241 48.7230 48.7596 48.8143 48.8834 49.0777 49.1924 49.3044 49.4658 49.5505 50.1885 51.5242 53.0418 53.1842 53.9929 54.5502 54.9941 67.4692 68.4336 68.5908 69.0881 69.4623 70.3626 73.5030 73.9069 74.3084 74.6056 74.7786 75.0377 686.0704 690.6013 691.5032 694.5660 694.8431 696.1508 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.931153 0.447931 0.449684 0.461056 0.453733 0.458443 -0.916704 0.456841 -0.902804 0.464698 0.456928 0.467744 -0.912585 0.452547 -0.914244 0.460431 -0.911911 0.459363 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9312 0.5521 0.5503 0.5389 0.5463 0.5416 8.9167 0.5432 8.9028 0.5353 0.5431 0.5323 8.9126 0.5475 8.9142 0.5396 8.9119 0.5406 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9312 0.4479 0.4497 0.4611 0.4537 0.4584 -0.9167 0.4568 -0.9028 0.4647 0.4569 0.4677 -0.9126 0.4525 -0.9142 0.4604 -0.9119 0.4594 1.6110 0.8130 0.8253 0.8124 0.7827 0.8156 1.6210 0.7756 1.6698 0.8082 0.8180 0.7668 1.6271 0.8247 1.6270 0.7728 1.6307 0.7736 1.6110 0.8130 0.8253 0.8124 0.7827 0.8156 1.6210 0.7756 1.6698 0.8082 0.8180 0.7668 1.6271 0.8247 1.6270 0.7728 1.6307 0.7736 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.7282 0.6765 0.1624 0.1500 0.1449 0.6636 0.7733 0.1561 0.6609 0.7770 0.6629 0.6413 0.7643 0.1649 0.1536 0.6627 0.7733 0.7745 0 1 0 2 0 13 2 6 3 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 14 15 16 17 -0.006085487 -457.675208325016 1.54400 0.18787 1.73187 2.26313 0.09237 2.35550 -0.08081 -0.01268 -0.09349 2.92515 7.43514 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1453,-1.2971,.9514;-.2237,-1.1075,1.1811;-1.5925,-.4348,1.0862;.7896,1.2831,.4535;-.7241,.0559,-1.782;1.0297,-1.1912,-1.6494;-2.1462,1.2712,1.1396;-2.7777,1.3254,.416;1.5785,-.1973,1.0007;1.8425,-.6162,.1485;-1.3107,1.6277,.7643;2.3857,-.1054,1.5155;-.7071,-.905,-1.7367;-.9276,-1.0981,-.798;.2607,2.0341,.1093;.608,2.8089,.56;1.9868,-1.2838,-1.4426;2.4104,-.5844,-1.9493; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 298.1967467105 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 3.475e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1453,-1.2971,.9514;-.2237,-1.1075,1.1811;-1.5925,-.4348,1.0862;.7896,1.2831,.4535;-.7241,.0559,-1.782;1.0297,-1.1912,-1.6494;-2.1462,1.2712,1.1396;-2.7777,1.3254,.416;1.5785,-.1973,1.0007;1.8425,-.6162,.1485;-1.3107,1.6277,.7643;2.3857,-.1054,1.5155;-.7071,-.905,-1.7367;-.9276,-1.0981,-.798;.2607,2.0341,.1093;.608,2.8089,.56;1.9868,-1.2838,-1.4426;2.4104,-.5844,-1.9493; 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 1329 GEPOL Volume 709.5908 GEPOL Surface-area 588.1796 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71655610 298.19674671 -755.91330281 -1224.46770904 468.55440623 -0.05934697 -912.58785199 454.87129589 2.00625509 30.000017350613 30.000017350613 60.000034701225 -30.067776447081 -2.677337516068 -32.745113963149 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.2347 -530.0935 -530.0816 -530.0688 -529.9950 -529.9115 -30.4940 -30.1992 -30.1275 -29.8459 -29.7792 -29.5046 -16.2615 -15.9762 -15.8129 -15.7218 -15.6960 -15.5912 -13.1355 -12.5916 -12.4541 -12.3354 -12.0603 -11.5921 -10.1667 -10.0718 -9.9854 -9.9464 -9.8925 -9.7722 2.8707 4.3843 4.7981 5.1116 5.6401 6.3421 8.0220 8.1480 8.3960 9.1696 9.3016 9.6012 22.3323 22.6240 23.0586 24.1804 24.2837 24.6448 25.0847 25.4150 25.7090 25.9833 26.8727 27.1468 27.7338 28.1477 28.2782 28.7996 29.3207 29.6466 30.8589 31.2549 31.9226 32.3536 32.5927 32.9499 33.5007 34.7553 35.3901 35.6877 38.3027 38.9424 45.7774 47.9559 48.1880 48.2191 48.3009 48.4214 48.5006 48.6248 48.7240 48.7612 48.8152 48.8842 49.0786 49.1936 49.3055 49.4666 49.5513 50.1895 51.5248 53.0428 53.1852 53.9940 54.5507 54.9949 67.4709 68.4343 68.5914 69.0888 69.4636 70.3634 73.5043 73.9078 74.3089 74.6069 74.7799 75.0384 686.0728 690.6046 691.5048 694.5676 694.8461 696.1528 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.931184 0.447916 0.449697 0.461039 0.453736 0.458414 -0.916721 0.456827 -0.902767 0.464674 0.456942 0.467725 -0.912515 0.452500 -0.914194 0.460427 -0.911858 0.459340 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9312 0.5521 0.5503 0.5390 0.5463 0.5416 8.9167 0.5432 8.9028 0.5353 0.5431 0.5323 8.9125 0.5475 8.9142 0.5396 8.9119 0.5407 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 -0.9312 0.4479 0.4497 0.4610 0.4537 0.4584 -0.9167 0.4568 -0.9028 0.4647 0.4569 0.4677 -0.9125 0.4525 -0.9142 0.4604 -0.9119 0.4593 1.6110 0.8130 0.8253 0.8124 0.7827 0.8156 1.6210 0.7756 1.6698 0.8083 0.8180 0.7668 1.6272 0.8247 1.6271 0.7728 1.6307 0.7737 1.6110 0.8130 0.8253 0.8124 0.7827 0.8156 1.6210 0.7756 1.6698 0.8083 0.8180 0.7668 1.6272 0.8247 1.6271 0.7728 1.6307 0.7737 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7282 0.6765 0.1623 0.1500 0.1449 0.6636 0.7733 0.1561 0.6609 0.7771 0.6629 0.6413 0.7643 0.1648 0.1536 0.6628 0.7733 0.7745 0 1 0 2 0 13 2 6 3 8 3 14 4 12 5 12 5 16 6 7 6 10 8 9 8 11 9 16 10 14 12 13 14 15 16 17 -0.006085487 -457.675183432441 1.54400 0.18802 1.73202 2.26313 0.09268 2.35581 -0.08081 -0.01288 -0.09368 2.92549 7.43601