Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9097,.0542,.0001;1.3229,-.7266,.0958;2.4242,-.0894,-.7955;-.0847,-2.4641,-.7726;-1.9098,-.0543,.0001;-1.3231,.7265,-.0958;-.0464,1.9124,-.0001;.7279,1.3086,-.033;-2.4235,.0891,.7964;.0847,2.4641,.7724;.0464,-1.9123,-.0002;-.7279,-1.3085,.0327; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 143.2988049429 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 3.506e-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 0.022 sec Total time needed 0.027 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 2 cpcm smd true smdsolvent "WATER" 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9097,.0542,.0001;1.3229,-.7266,.0958;2.4242,-.0894,-.7955;-.0847,-2.4641,-.7726;-1.9098,-.0543,.0001;-1.3231,.7265,-.0958;-.0464,1.9124,-.0001;.7279,1.3086,-.033;-2.4235,.0891,.7964;.0847,2.4641,.7724;.0464,-1.9123,-.0002;-.7279,-1.3085,.0327; 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 890 GEPOL Volume 471.7391 GEPOL Surface-area 396.5881 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -305.13708491 143.29880494 -448.43588985 -705.86503686 257.42914701 -0.03677926 -608.43311801 303.29603311 2.00607015 20.000028145087 20.000028145087 40.000056290174 -20.055989106248 -1.784820767614 -21.840809873862 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0100 -530.0089 -529.9398 -529.9389 -30.3867 -29.9784 -29.9131 -29.5142 -16.3299 -15.9900 -15.8432 -15.5854 -13.1187 -12.2753 -12.1262 -11.4095 -10.0811 -10.0490 -9.8376 -9.7744 3.5352 4.7764 4.9316 5.6689 7.8473 8.8252 9.0916 9.6705 22.7493 23.4788 24.1067 24.2273 25.0115 25.1328 26.7840 26.9891 27.0440 27.3765 27.6248 29.4718 31.5343 31.9786 32.0432 32.8040 33.5440 34.2242 34.3592 37.6059 46.1227 48.2565 48.2907 48.5756 48.6524 48.6601 48.7130 48.7906 49.1312 49.3037 49.3158 49.5383 51.7126 53.9202 53.9306 54.1756 68.0073 68.7533 69.7482 69.8209 73.7948 74.8045 75.2410 75.3211 686.5601 692.6110 693.4042 695.5719 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.916934 0.461925 0.459886 0.458452 -0.916889 0.461917 -0.922777 0.459425 0.459895 0.458446 -0.922780 0.459433 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.9169 0.5381 0.5401 0.5415 8.9169 0.5381 8.9228 0.5406 0.5401 0.5416 8.9228 0.5406 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.9169 0.4619 0.4599 0.4585 -0.9169 0.4619 -0.9228 0.4594 0.4599 0.4584 -0.9228 0.4594 1.6232 0.8126 0.7739 0.7750 1.6233 0.8126 1.6109 0.8157 0.7739 0.7750 1.6109 0.8157 1.6232 0.8126 0.7739 0.7750 1.6233 0.8126 1.6109 0.8157 0.7739 0.7750 1.6109 0.8157 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6621 0.7734 0.1578 0.1488 0.7750 0.6622 0.7734 0.1578 0.1487 0.6568 0.7750 0.6567 0 1 0 2 0 7 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 10 11 -0.003096506 -305.111563576833 0.00048 -0.00015 0.00033 -0.00025 -0.00008 -0.00033 0.00036 0.00000 0.00036 0.00059 0.00150 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9247,.0289,.03;1.3131,-.7458,.0219;2.4253,-.0447,-.7905;-.0585,-2.4406,-.7653;-1.9248,-.029,-.0297;-1.3132,.7457,-.0219;-.0134,1.9321,-.052;.7441,1.3023,-.0275;-2.4246,.0444,.7913;.0584,2.4406,.765;.0135,-1.932,.0517;-.7441,-1.3023,.0273; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 142.3921639632 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 3.629e-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 0.031 sec Total time needed 0.036 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 2 cpcm smd true smdsolvent "WATER" 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9247,.0289,.03;1.3131,-.7458,.0219;2.4253,-.0447,-.7905;-.0585,-2.4406,-.7653;-1.9248,-.029,-.0297;-1.3132,.7457,-.0219;-.0134,1.9321,-.052;.7441,1.3023,-.0275;-2.4246,.0444,.7913;.0584,2.4406,.765;.0135,-1.932,.0517;-.7441,-1.3023,.0273; 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 904 GEPOL Volume 476.4412 GEPOL Surface-area 400.9805 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -305.13921589 142.39216396 -447.53137986 -703.99632950 256.46494964 -0.04002158 -608.36680942 303.22759352 2.00630425 20.000029669673 20.000029669673 40.000059339346 -20.044315534855 -1.783459891535 -21.827775426389 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0623 -530.0614 -530.0135 -530.0125 -30.3482 -29.9449 -29.8952 -29.5006 -16.1327 -15.8276 -15.7351 -15.5566 -13.0133 -12.3857 -12.1237 -11.6167 -10.0441 -9.9922 -9.9119 -9.8349 3.4721 4.7219 4.8593 5.6094 7.6980 8.7281 8.9963 9.5524 22.8752 23.3057 23.9501 24.2459 25.1135 25.1902 26.9525 27.1000 27.3456 27.4563 27.6753 29.4129 31.2772 31.6823 31.8091 32.5804 33.3979 33.9403 34.3891 37.9686 45.9790 48.2598 48.3125 48.4879 48.6304 48.6829 48.7539 48.7624 49.1518 49.2690 49.2707 49.4975 51.3091 53.8158 54.0423 54.0725 67.8127 68.7652 69.6166 69.6638 73.4210 74.2474 74.8330 74.9227 686.3386 692.8801 693.3067 695.7186 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.915305 0.457920 0.459248 0.457960 -0.915272 0.457914 -0.918110 0.458270 0.459256 0.457954 -0.918111 0.458278 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.9153 0.5421 0.5408 0.5420 8.9153 0.5421 8.9181 0.5417 0.5407 0.5420 8.9181 0.5417 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.9153 0.4579 0.4592 0.4580 -0.9153 0.4579 -0.9181 0.4583 0.4593 0.4580 -0.9181 0.4583 1.6239 0.8163 0.7739 0.7750 1.6239 0.8163 1.6189 0.8166 0.7739 0.7750 1.6189 0.8166 1.6239 0.8163 0.7739 0.7750 1.6239 0.8163 1.6189 0.8166 0.7739 0.7750 1.6189 0.8166 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6610 0.7747 0.1584 0.1549 0.7762 0.6610 0.7747 0.1584 0.1549 0.6578 0.7762 0.6577 0 1 0 2 0 7 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 10 11 -0.003089445 -305.113926884190 0.00046 -0.00012 0.00033 -0.00024 -0.00006 -0.00030 0.00024 0.00000 0.00025 0.00051 0.00130 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9263,.0181,.0416;1.3059,-.7463,.0262;2.3995,-.0419,-.7968;-.0411,-2.4095,-.7735;-1.9264,-.0182,-.0413;-1.306,.7462,-.0262;-.0069,1.934,-.0678;.749,1.3037,-.0383;-2.3989,.0417,.7975;.041,2.4096,.7732;.007,-1.934,.0675;-.749,-1.3037,.0382; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 142.4143159589 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 3.657e-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 0.065 sec Total time needed 0.070 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 2 cpcm smd true smdsolvent "WATER" 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9263,.0181,.0416;1.3059,-.7463,.0262;2.3995,-.0419,-.7968;-.0411,-2.4095,-.7735;-1.9264,-.0182,-.0413;-1.306,.7462,-.0262;-.0069,1.934,-.0678;.749,1.3037,-.0383;-2.3989,.0417,.7975;.041,2.4096,.7732;.007,-1.934,.0675;-.749,-1.3037,.0382; 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 906 GEPOL Volume 478.3266 GEPOL Surface-area 403.0088 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -305.13951974 142.41431596 -447.55383570 -703.96766134 256.41382564 -0.04104312 -608.35734238 303.21782264 2.00633768 20.000027726076 20.000027726076 40.000055452152 -20.042927484570 -1.783302246415 -21.826229730984 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0457 -530.0448 -530.0105 -530.0095 -30.3550 -29.9523 -29.8978 -29.5035 -16.0636 -15.7969 -15.6972 -15.5720 -12.9838 -12.4126 -12.1435 -11.6881 -10.0229 -9.9867 -9.9253 -9.8265 3.4598 4.7119 4.8575 5.6202 7.6664 8.7677 8.9543 9.5582 22.8112 23.2792 23.8744 24.2568 25.1743 25.2097 26.9366 27.1518 27.3964 27.5794 27.7483 29.4579 31.2511 31.6575 31.7269 32.5965 33.5096 33.7950 34.4816 38.1958 46.0049 48.2374 48.2766 48.4513 48.5976 48.7073 48.7574 48.7806 49.1895 49.2736 49.2919 49.5090 51.0915 53.8158 53.9958 54.1163 67.7629 68.6459 69.5013 69.5637 73.4324 74.3114 74.8031 74.8293 686.3542 693.0150 693.2547 695.7817 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.914462 0.456995 0.458532 0.457504 -0.914441 0.456990 -0.916054 0.457474 0.458539 0.457500 -0.916056 0.457479 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.9145 0.5430 0.5415 0.5425 8.9144 0.5430 8.9161 0.5425 0.5415 0.5425 8.9161 0.5425 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.9145 0.4570 0.4585 0.4575 -0.9144 0.4570 -0.9161 0.4575 0.4585 0.4575 -0.9161 0.4575 1.6247 0.8176 0.7743 0.7753 1.6248 0.8176 1.6219 0.8174 0.7743 0.7753 1.6219 0.8174 1.6247 0.8176 0.7743 0.7753 1.6248 0.8176 1.6219 0.8174 0.7743 0.7753 1.6219 0.8174 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6614 0.7756 0.1580 0.1559 0.7767 0.6615 0.7756 0.1580 0.1559 0.6593 0.7767 0.6592 0 1 0 2 0 7 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 10 11 -0.003103817 -305.114237510051 0.00035 -0.00009 0.00026 -0.00014 -0.00003 -0.00017 0.00017 0.00001 0.00017 0.00036 0.00091 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9291,.0091,.0489;1.3007,-.7446,.0396;2.3727,-.0436,-.8051;-.0269,-2.3846,-.7762;-1.9292,-.0091,-.0486;-1.3007,.7446,-.0395;-.0048,1.9312,-.0739;.7514,1.3031,-.0416;-2.3722,.0433,.8057;.0268,2.3846,.7759;.0048,-1.9312,.0736;-.7513,-1.3031,.0415; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 142.5972362285 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 3.653e-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 0.092 sec Total time needed 0.097 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 2 cpcm smd true smdsolvent "WATER" 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9291,.0091,.0489;1.3007,-.7446,.0396;2.3727,-.0436,-.8051;-.0269,-2.3846,-.7762;-1.9292,-.0091,-.0486;-1.3007,.7446,-.0395;-.0048,1.9312,-.0739;.7514,1.3031,-.0416;-2.3722,.0433,.8057;.0268,2.3846,.7759;.0048,-1.9312,.0736;-.7513,-1.3031,.0415; 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 910 GEPOL Volume 478.8725 GEPOL Surface-area 403.7098 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -305.13970852 142.59723623 -447.73694475 -704.26191741 256.52497266 -0.04156060 -608.39039203 303.25068350 2.00622925 20.000025916632 20.000025916632 40.000051833264 -20.046921974224 -1.783581470955 -21.830503445179 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0335 -530.0328 -530.0141 -530.0130 -30.3881 -29.9722 -29.9419 -29.5344 -16.0533 -15.8129 -15.7032 -15.6098 -12.9784 -12.4239 -12.1803 -11.7430 -10.0183 -9.9932 -9.9413 -9.8273 3.4677 4.7305 4.8870 5.6685 7.6706 8.8420 8.9341 9.5817 22.7481 23.2920 23.8403 24.2789 25.2181 25.2328 26.9420 27.1858 27.4551 27.6293 27.8014 29.5024 31.2607 31.6231 31.7371 32.6585 33.6656 33.7247 34.5708 38.3665 46.0549 48.2104 48.2337 48.4189 48.5649 48.7070 48.7395 48.7663 49.2090 49.2685 49.2974 49.5042 50.9443 53.8797 53.9203 54.1622 67.8000 68.6233 69.5100 69.6440 73.5721 74.4867 74.8453 74.8562 686.4029 693.1443 693.2188 695.8227 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.914501 0.456882 0.458112 0.457603 -0.914492 0.456880 -0.915149 0.457049 0.458117 0.457601 -0.915153 0.457051 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.9145 0.5431 0.5419 0.5424 8.9145 0.5431 8.9151 0.5430 0.5419 0.5424 8.9152 0.5429 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.9145 0.4569 0.4581 0.4576 -0.9145 0.4569 -0.9151 0.4570 0.4581 0.4576 -0.9152 0.4571 1.6247 0.8182 0.7746 0.7750 1.6247 0.8182 1.6235 0.8179 0.7746 0.7750 1.6235 0.8179 1.6247 0.8182 0.7746 0.7750 1.6247 0.8182 1.6235 0.8179 0.7746 0.7750 1.6235 0.8179 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6616 0.7761 0.1575 0.1564 0.7767 0.6616 0.7761 0.1575 0.1564 0.6605 0.7767 0.6605 0 1 0 2 0 7 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 10 11 -0.003119196 -305.114446889307 0.00037 -0.00003 0.00034 -0.00011 -0.00000 -0.00012 0.00010 0.00001 0.00011 0.00038 0.00096 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9299,.0046,.0477;1.2976,-.746,.049;2.3613,-.0479,-.8101;-.0134,-2.3694,-.7797;-1.93,-.0046,-.0475;-1.2976,.746,-.0489;-.0018,1.9324,-.0792;.7525,1.3025,-.0418;-2.3607,.0476,.8107;.0133,2.3695,.7794;.0018,-1.9324,.079;-.7525,-1.3025,.0418; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 142.6251459853 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 3.662e-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 0.029 sec Total time needed 0.034 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 2 cpcm smd true smdsolvent "WATER" 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9299,.0046,.0477;1.2976,-.746,.049;2.3613,-.0479,-.8101;-.0134,-2.3694,-.7797;-1.93,-.0046,-.0475;-1.2976,.746,-.0489;-.0018,1.9324,-.0792;.7525,1.3025,-.0418;-2.3607,.0476,.8107;.0133,2.3695,.7794;.0018,-1.9324,.079;-.7525,-1.3025,.0418; 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 906 GEPOL Volume 479.0950 GEPOL Surface-area 404.0085 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -305.13978601 142.62514599 -447.76493199 -704.28802522 256.52309322 -0.04184801 -608.40152309 303.26173709 2.00619283 20.000024591842 20.000024591842 40.000049183683 -20.048113945112 -1.783640826298 -21.831754771410 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0328 -530.0323 -530.0252 -530.0238 -30.3984 -29.9796 -29.9553 -29.5449 -16.0529 -15.8227 -15.7146 -15.6329 -12.9680 -12.4276 -12.1854 -11.7651 -10.0187 -9.9962 -9.9489 -9.8290 3.4647 4.7320 4.9040 5.6961 7.6592 8.8429 8.9286 9.5719 22.7260 23.3251 23.8310 24.2828 25.2288 25.2312 26.9505 27.2061 27.4612 27.6100 27.8169 29.5022 31.2533 31.6177 31.6998 32.7029 33.6769 33.7390 34.6286 38.4372 46.0695 48.2064 48.2293 48.4062 48.5622 48.7018 48.7293 48.7529 49.2171 49.2632 49.3014 49.5013 50.8713 53.8665 53.9125 54.1721 67.7757 68.5928 69.5268 69.6557 73.6267 74.4909 74.8301 74.8757 686.4114 693.1515 693.2049 695.8145 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.914655 0.456803 0.458045 0.457773 -0.914652 0.456802 -0.914947 0.456983 0.458046 0.457772 -0.914949 0.456980 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.9147 0.5432 0.5420 0.5422 8.9147 0.5432 8.9149 0.5430 0.5420 0.5422 8.9149 0.5430 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.9147 0.4568 0.4580 0.4578 -0.9147 0.4568 -0.9149 0.4570 0.4580 0.4578 -0.9149 0.4570 1.6244 0.8185 0.7746 0.7748 1.6244 0.8185 1.6241 0.8180 0.7746 0.7748 1.6241 0.8180 1.6244 0.8185 0.7746 0.7748 1.6244 0.8185 1.6241 0.8180 0.7746 0.7748 1.6241 0.8180 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6614 0.7761 0.1573 0.1568 0.7765 0.6614 0.7761 0.1573 0.1568 0.6609 0.7765 0.6609 0 1 0 2 0 7 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 10 11 -0.003125998 -305.114540754576 0.00049 0.00001 0.00051 -0.00020 0.00000 -0.00020 0.00027 -0.00001 0.00026 0.00060 0.00153 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9378,-.0079,.0541;1.2933,-.7512,.0736;2.3269,-.0475,-.8266;.0134,-2.3378,-.7832;-1.9377,.008,-.0538;-1.2932,.7512,-.0735;.0067,1.9303,-.0888;.7582,1.2978,-.0415;-2.3264,.0473,.827;-.0137,2.3377,.783;-.0066,-1.9304,.0885;-.7581,-1.2979,.0414; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 142.5884786807 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 3.703e-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 0.057 sec Total time needed 0.062 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 2 cpcm smd true smdsolvent "WATER" 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9378,-.0079,.0541;1.2933,-.7512,.0736;2.3269,-.0475,-.8266;.0134,-2.3378,-.7832;-1.9377,.008,-.0538;-1.2932,.7512,-.0735;.0067,1.9303,-.0888;.7582,1.2978,-.0415;-2.3264,.0473,.827;-.0137,2.3377,.783;-.0066,-1.9304,.0885;-.7581,-1.2979,.0414; 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 906 GEPOL Volume 479.4017 GEPOL Surface-area 404.4477 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -305.13992375 142.58847868 -447.72840243 -704.15113954 256.42273711 -0.04274408 -608.38628568 303.24636193 2.00624430 20.000020924936 20.000020924936 40.000041849872 -20.045885835344 -1.783422075674 -21.829307911017 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0557 -530.0549 -530.0188 -530.0178 -30.3949 -29.9819 -29.9431 -29.5380 -16.0083 -15.8098 -15.7132 -15.6695 -12.9276 -12.4149 -12.2048 -11.8155 -10.0071 -9.9941 -9.9584 -9.8220 3.4373 4.7118 4.9160 5.7312 7.6085 8.8065 8.8972 9.5275 22.6717 23.3792 23.8033 24.2898 25.2079 25.2490 26.9408 27.2592 27.4264 27.5799 27.8303 29.4990 31.2198 31.5478 31.6246 32.7566 33.5520 33.9036 34.7417 38.6460 46.0867 48.2149 48.2173 48.3940 48.5657 48.7134 48.7224 48.7444 49.2455 49.2625 49.3354 49.5099 50.6666 53.8118 53.8691 54.1979 67.6681 68.3878 69.3934 69.6111 73.6207 74.3928 74.7396 74.8623 686.4072 693.1102 693.1907 695.7963 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.914492 0.456406 0.457677 0.458157 -0.914510 0.456405 -0.914098 0.456370 0.457677 0.458151 -0.914117 0.456373 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.9145 0.5436 0.5423 0.5418 8.9145 0.5436 8.9141 0.5436 0.5423 0.5418 8.9141 0.5436 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.9145 0.4564 0.4577 0.4582 -0.9145 0.4564 -0.9141 0.4564 0.4577 0.4582 -0.9141 0.4564 1.6248 0.8191 0.7749 0.7744 1.6247 0.8191 1.6258 0.8188 0.7749 0.7744 1.6257 0.8188 1.6248 0.8191 0.7749 0.7744 1.6247 0.8191 1.6258 0.8188 0.7749 0.7744 1.6257 0.8188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6610 0.7762 0.1573 0.1576 0.7760 0.6609 0.7762 0.1573 0.1576 0.6616 0.7760 0.6616 0 1 0 2 0 7 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 10 11 -0.003141782 -305.114661211971 0.00007 0.00006 0.00013 -0.00022 0.00002 -0.00020 0.00033 -0.00003 0.00030 0.00038 0.00097 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9359,-.008,.0524;1.2947,-.7537,.0751;2.325,-.0491,-.826;.0174,-2.3337,-.7839;-1.936,.008,-.052;-1.2947,.7536,-.0749;.0075,1.9294,-.0889;.7584,1.2967,-.0429;-2.3244,.0488,.8267;-.0173,2.3339,.7833;-.0077,-1.9296,.0888;-.7585,-1.2967,.0426; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 142.6890513296 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 3.697e-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 0.053 sec Total time needed 0.058 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 2 cpcm smd true smdsolvent "WATER" 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9359,-.008,.0524;1.2947,-.7537,.0751;2.325,-.0491,-.826;.0174,-2.3337,-.7839;-1.936,.008,-.052;-1.2947,.7536,-.0749;.0075,1.9294,-.0889;.7584,1.2967,-.0429;-2.3244,.0488,.8267;-.0173,2.3339,.7833;-.0077,-1.9296,.0888;-.7585,-1.2967,.0426; 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 906 GEPOL Volume 478.9851 GEPOL Surface-area 404.0645 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -305.13995208 142.68905133 -447.82900341 -704.35344020 256.52443679 -0.04264575 -608.40677822 303.26682614 2.00617649 20.000021437049 20.000021437049 40.000042874099 -20.048193829896 -1.783626712338 -21.831820542233 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0470 -530.0466 -530.0394 -530.0381 -30.4081 -29.9829 -29.9670 -29.5497 -16.0230 -15.8264 -15.7325 -15.6916 -12.9314 -12.4247 -12.1996 -11.8156 -10.0165 -10.0028 -9.9590 -9.8232 3.4446 4.7188 4.9301 5.7479 7.6221 8.8034 8.9155 9.5368 22.6640 23.3818 23.8182 24.3006 25.2002 25.2322 26.9462 27.2460 27.4380 27.5545 27.8290 29.5028 31.2227 31.5625 31.6283 32.7715 33.5719 33.9141 34.7619 38.6490 46.1034 48.2141 48.2172 48.3903 48.5626 48.7059 48.7105 48.7309 49.2411 49.2584 49.3286 49.5049 50.6554 53.8168 53.8442 54.1962 67.6911 68.4152 69.4369 69.6427 73.6336 74.4229 74.8168 74.9200 686.4188 693.1265 693.1636 695.8001 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.915029 0.456658 0.457903 0.458113 -0.915039 0.456672 -0.914235 0.456591 0.457897 0.458117 -0.914216 0.456569 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.9150 0.5433 0.5421 0.5419 8.9150 0.5433 8.9142 0.5434 0.5421 0.5419 8.9142 0.5434 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.9150 0.4567 0.4579 0.4581 -0.9150 0.4567 -0.9142 0.4566 0.4579 0.4581 -0.9142 0.4566 1.6242 0.8189 0.7746 0.7744 1.6242 0.8189 1.6256 0.8187 0.7746 0.7744 1.6256 0.8187 1.6242 0.8189 0.7746 0.7744 1.6242 0.8189 1.6256 0.8187 0.7746 0.7744 1.6256 0.8187 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6607 0.7759 0.1573 0.1578 0.7759 0.6606 0.7759 0.1573 0.1578 0.6614 0.7759 0.6614 0 1 0 2 0 7 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 10 11 -0.003144238 -305.114677476960 0.00091 0.00011 0.00102 0.00019 0.00005 0.00024 -0.00032 0.00004 -0.00028 0.00108 0.00275 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 1 2 2 2 1 2 1 2 2 2 1 2 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9359,-.008,.0524;1.2947,-.7537,.0751;2.325,-.0491,-.826;.0174,-2.3337,-.7839;-1.936,.008,-.052;-1.2947,.7536,-.0749;.0075,1.9294,-.0889;.7584,1.2967,-.0429;-2.3244,.0488,.8267;-.0173,2.3339,.7833;-.0077,-1.9296,.0888;-.7585,-1.2967,.0426; 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 284 RIJ-ON(X) (HFX calculated with O(N)) on functions 284 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 40 Dim 76 ENuc 142.6890513296 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 3.697e-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 0.011 sec Total time needed 0.015 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 2 cpcm smd true smdsolvent "WATER" 63.9976 AuxInfo=1/0/N:1;11;5;7/rA:12nOHHHOHOHHHOH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;/rC:1.9359,-.008,.0524;1.2947,-.7537,.0751;2.325,-.0491,-.826;.0174,-2.3337,-.7839;-1.936,.008,-.052;-1.2947,.7536,-.0749;.0075,1.9294,-.0889;.7584,1.2967,-.0429;-2.3244,.0488,.8267;-.0173,2.3339,.7833;-.0077,-1.9296,.0888;-.7585,-1.2967,.0426; 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 906 GEPOL Volume 478.9851 GEPOL Surface-area 404.0645 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -305.13988684 142.68905133 -447.82893817 -704.34980964 256.52087147 -0.04264596 -608.40241717 303.26253034 2.00619053 20.000021436933 20.000021436933 40.000042873865 -20.048073967403 -1.783622721540 -21.831696688943 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.0453 -530.0437 -530.0231 -530.0220 -30.4043 -29.9817 -29.9604 -29.5456 -16.0201 -15.8228 -15.7301 -15.6886 -12.9283 -12.4208 -12.1970 -11.8122 -10.0117 -9.9989 -9.9564 -9.8196 3.4464 4.7209 4.9318 5.7498 7.6238 8.8059 8.9171 9.5392 22.6655 23.3831 23.8198 24.3021 25.2030 25.2356 26.9480 27.2485 27.4405 27.5562 27.8313 29.5049 31.2260 31.5667 31.6299 32.7747 33.5750 33.9179 34.7646 38.6516 46.1067 48.2171 48.2200 48.3931 48.5652 48.7086 48.7133 48.7341 49.2437 49.2613 49.3317 49.5076 50.6582 53.8190 53.8474 54.1989 67.6940 68.4181 69.4398 69.6455 73.6361 74.4257 74.8197 74.9227 686.4269 693.1293 693.1770 695.8082 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H -0.914853 0.456585 0.457845 0.458109 -0.914868 0.456598 -0.914239 0.456561 0.457841 0.458110 -0.914237 0.456547 0 1 2 3 4 5 6 7 8 9 10 11 O H H H O H O H H H O H 8.9149 0.5434 0.5422 0.5419 8.9149 0.5434 8.9142 0.5434 0.5422 0.5419 8.9142 0.5435 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 -0.9149 0.4566 0.4578 0.4581 -0.9149 0.4566 -0.9142 0.4566 0.4578 0.4581 -0.9142 0.4565 1.6245 0.8190 0.7746 0.7745 1.6244 0.8190 1.6256 0.8188 0.7747 0.7744 1.6256 0.8188 1.6245 0.8190 0.7746 0.7745 1.6244 0.8190 1.6256 0.8188 0.7747 0.7744 1.6256 0.8188 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6607 0.7760 0.1574 0.1578 0.7759 0.6607 0.7760 0.1574 0.1578 0.6613 0.7759 0.6613 0 1 0 2 0 7 1 10 3 10 4 5 4 8 4 11 5 6 6 7 6 9 10 11 -0.003144238 -305.114612234085 0.00091 0.00011 0.00102 0.00019 0.00007 0.00026 -0.00032 0.00005 -0.00027 0.00108 0.00276