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:-1.5791,-2.217,-.2913;-1.704,-1.5177,-.9721;-1.5092,-3.034,-.7926;1.513,3.0339,.7909;1.1414,-.9282,-.6605;-1.4297,.521,-1.4115;-1.0442,1.5488,-.07;-1.1299,.929,.6585;1.6648,.1621,2.076;2.5517,-.076,2.3616;-.1059,1.8255,-.0341;1.4234,-.5216,1.4113;1.0517,-1.5497,.0669;.1118,-1.8245,.0283;1.5875,2.2166,.2906;1.7063,1.5179,.9731;-1.6816,-.1608,-2.074;-2.5781,.0712,-2.3341; 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 286.1158620284 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 3.494e-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 0.020 sec Total time needed 0.024 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:-1.5791,-2.217,-.2913;-1.704,-1.5177,-.9721;-1.5092,-3.034,-.7926;1.513,3.0339,.7909;1.1414,-.9282,-.6605;-1.4297,.521,-1.4115;-1.0442,1.5488,-.07;-1.1299,.929,.6585;1.6648,.1621,2.076;2.5517,-.076,2.3616;-.1059,1.8255,-.0341;1.4234,-.5216,1.4113;1.0517,-1.5497,.0669;.1118,-1.8245,.0283;1.5875,2.2166,.2906;1.7063,1.5179,.9731;-1.6816,-.1608,-2.074;-2.5781,.0712,-2.3341; 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 1325 GEPOL Volume 713.4401 GEPOL Surface-area 603.3248 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71108891 286.11586203 -743.82695094 -1200.59885154 456.77190060 -0.05518004 -912.61830688 454.90721798 2.00616361 30.000060072570 30.000060072570 60.000120145140 -30.074738669485 -2.676080857223 -32.750819526708 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 -530.0603 -530.0595 -530.0280 -530.0251 -530.0115 -530.0084 -30.4329 -30.2124 -30.1785 -29.7818 -29.7494 -29.5479 -16.0764 -16.0210 -15.8037 -15.7794 -15.6748 -15.6445 -12.9517 -12.8903 -12.5603 -12.1517 -11.8722 -11.6069 -10.0800 -10.0234 -9.9643 -9.9558 -9.8862 -9.8356 2.9234 4.2498 4.9867 5.2520 5.3148 5.5089 7.6895 8.2823 8.4144 8.9863 9.5675 9.9032 22.3485 22.4081 23.2134 23.2923 24.1985 24.8612 25.5647 25.6915 25.7368 25.8483 26.1722 26.9946 27.4777 27.7929 28.2196 28.4347 29.1253 29.7978 31.2992 31.4000 31.4542 31.9405 32.4743 32.7950 33.1728 34.0550 34.4434 35.2782 36.2394 38.5677 46.0000 47.9023 48.1302 48.2633 48.3250 48.3911 48.5796 48.6399 48.6579 48.7488 48.7820 48.8264 48.9546 49.0133 49.2265 49.3916 49.5276 49.6109 51.2919 52.2671 53.1941 53.8566 54.6328 54.6517 67.8424 68.0149 68.6338 68.9740 69.3199 69.6807 74.0999 74.3458 74.7382 74.7515 75.1467 75.2673 686.4250 690.3186 690.4970 694.6670 695.1694 696.1246 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 -0.916104 0.456157 0.458253 0.458140 0.455856 0.462309 -0.914868 0.455858 -0.917962 0.458254 0.458107 0.462272 -0.915109 0.458245 -0.916181 0.456125 -0.917589 0.458238 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 8.9161 0.5438 0.5417 0.5419 0.5441 0.5377 8.9149 0.5441 8.9180 0.5417 0.5419 0.5377 8.9151 0.5418 8.9162 0.5439 8.9176 0.5418 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 -0.9161 0.4562 0.4583 0.4581 0.4559 0.4623 -0.9149 0.4559 -0.9180 0.4583 0.4581 0.4623 -0.9151 0.4582 -0.9162 0.4561 -0.9176 0.4582 1.6235 0.8193 0.7745 0.7745 0.7787 0.8113 1.6257 0.7788 1.6226 0.7746 0.8191 0.8113 1.6254 0.8189 1.6233 0.8193 1.6233 0.7746 1.6235 0.8193 0.7745 0.7745 0.7787 0.8113 1.6257 0.7788 1.6226 0.7746 0.8191 0.8113 1.6254 0.8189 1.6233 0.8193 1.6233 0.7746 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6593 0.7755 0.1578 0.1580 0.7756 0.7734 0.1534 0.6581 0.7733 0.6631 0.7757 0.6577 0.1577 0.1573 0.1538 0.6623 0.6597 0.7758 0 1 0 2 0 13 1 16 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 15 10 14 11 12 12 13 14 15 16 17 -0.005535940 -457.673228754744 -0.00618 -0.00196 -0.00813 -0.00306 -0.00099 -0.00405 0.01872 -0.00090 0.01782 0.02001 0.05085 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:-1.5823,-2.2152,-.2942;-1.7008,-1.5171,-.9771;-1.5116,-3.0339,-.7942;1.5162,3.0342,.7928;1.1483,-.9271,-.6574;-1.4239,.5189,-1.4142;-1.0424,1.5473,-.0744;-1.1388,.9278,.6557;1.6624,.1599,2.0825;2.5596,-.0676,2.3454;-.099,1.8157,-.0318;1.4171,-.5191,1.4139;1.0496,-1.548,.0714;.1062,-1.817,.0256;1.5914,2.2151,.2939;1.7024,1.5175,.9786;-1.68,-.1587,-2.0801;-2.585,.0637,-2.3194; 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 286.0454862994 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 3.495e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 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 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:-1.5823,-2.2152,-.2942;-1.7008,-1.5171,-.9771;-1.5116,-3.0339,-.7942;1.5162,3.0342,.7928;1.1483,-.9271,-.6574;-1.4239,.5189,-1.4142;-1.0424,1.5473,-.0744;-1.1388,.9278,.6557;1.6624,.1599,2.0825;2.5596,-.0676,2.3454;-.099,1.8157,-.0318;1.4171,-.5191,1.4139;1.0496,-1.548,.0714;.1062,-1.817,.0256;1.5914,2.2151,.2939;1.7024,1.5175,.9786;-1.68,-.1587,-2.0801;-2.585,.0637,-2.3194; 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 713.9599 GEPOL Surface-area 603.9251 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71132158 286.04548630 -743.75680788 -1200.45188546 456.69507758 -0.05562747 -912.60591072 454.89458914 2.00619206 30.000059998251 30.000059998251 60.000119996503 -30.072198796999 -2.675896922154 -32.748095719153 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 -530.0866 -530.0804 -530.0371 -530.0346 -530.0169 -530.0145 -30.4264 -30.2009 -30.1774 -29.7722 -29.7467 -29.5414 -16.0671 -16.0039 -15.7950 -15.7577 -15.6791 -15.6419 -12.9456 -12.8887 -12.5563 -12.1577 -11.8789 -11.6220 -10.0834 -10.0276 -9.9626 -9.9546 -9.8872 -9.8369 2.9129 4.2428 4.9806 5.2473 5.2925 5.4940 7.6815 8.2702 8.3990 8.9799 9.5658 9.8878 22.3690 22.3897 23.1671 23.2980 24.1982 24.8819 25.5930 25.6739 25.7197 25.8346 26.1593 27.0069 27.4945 27.7967 28.1997 28.4148 29.1395 29.8154 31.3056 31.3872 31.4451 31.9096 32.4885 32.7760 33.1441 34.0710 34.3878 35.3018 36.2108 38.6183 45.9830 47.9086 48.1284 48.2637 48.3240 48.3893 48.5812 48.6420 48.6680 48.7463 48.7843 48.8299 48.9581 49.0129 49.2447 49.4016 49.5285 49.6102 51.2565 52.2233 53.1977 53.8594 54.6183 54.6373 67.8171 68.0285 68.6101 68.9550 69.2710 69.6380 74.0884 74.2650 74.6615 74.6985 75.1251 75.2848 686.3990 690.2993 690.5113 694.6713 695.1851 696.1451 -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 -0.915854 0.456068 0.458380 0.458276 0.456033 0.462278 -0.915217 0.456082 -0.918053 0.458191 0.458096 0.462254 -0.915386 0.458232 -0.915888 0.456034 -0.917713 0.458186 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 8.9159 0.5439 0.5416 0.5417 0.5440 0.5377 8.9152 0.5439 8.9181 0.5418 0.5419 0.5377 8.9154 0.5418 8.9159 0.5440 8.9177 0.5418 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 -0.9159 0.4561 0.4584 0.4583 0.4560 0.4623 -0.9152 0.4561 -0.9181 0.4582 0.4581 0.4623 -0.9154 0.4582 -0.9159 0.4560 -0.9177 0.4582 1.6239 0.8194 0.7744 0.7745 0.7785 0.8115 1.6255 0.7785 1.6226 0.7746 0.8189 0.8115 1.6253 0.8187 1.6237 0.8194 1.6232 0.7746 1.6239 0.8194 0.7744 0.7745 0.7785 0.8115 1.6255 0.7785 1.6226 0.7746 0.8189 0.8115 1.6253 0.8187 1.6237 0.8194 1.6232 0.7746 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6591 0.7755 0.1584 0.1583 0.7756 0.7733 0.1540 0.6577 0.7731 0.6622 0.7758 0.6573 0.1580 0.1579 0.1543 0.6615 0.6594 0.7758 0 1 0 2 0 13 1 16 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 15 10 14 11 12 12 13 14 15 16 17 -0.005541023 -457.673430674156 -0.00552 -0.00183 -0.00735 -0.00419 -0.00067 -0.00486 0.01621 -0.00093 0.01528 0.01764 0.04485 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:-1.5828,-2.2104,-.3008;-1.701,-1.5146,-.9858;-1.5148,-3.0312,-.7991;1.521,3.0309,.797;1.1546,-.9242,-.6501;-1.4145,.5152,-1.4223;-1.0366,1.5398,-.0851;-1.1467,.9249,.6488;1.6606,.1577,2.0947;2.5747,-.0524,2.3168;-.0918,1.8094,-.0263;1.4066,-.5152,1.4222;1.0438,-1.5408,.0819;.0989,-1.8095,.022;1.5921,2.2092,.3007;1.7027,1.5145,.9881;-1.6793,-.1572,-2.0911;-2.5977,.0503,-2.2946; 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 286.1894067317 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 3.488e-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 0.015 sec Total time needed 0.021 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:-1.5828,-2.2104,-.3008;-1.701,-1.5146,-.9858;-1.5148,-3.0312,-.7991;1.521,3.0309,.797;1.1546,-.9242,-.6501;-1.4145,.5152,-1.4223;-1.0366,1.5398,-.0851;-1.1467,.9249,.6488;1.6606,.1577,2.0947;2.5747,-.0524,2.3168;-.0918,1.8094,-.0263;1.4066,-.5152,1.4222;1.0438,-1.5408,.0819;.0989,-1.8095,.022;1.5921,2.2092,.3007;1.7027,1.5145,.9881;-1.6793,-.1572,-2.0911;-2.5977,.0503,-2.2946; 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 714.3611 GEPOL Surface-area 604.0766 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71150177 286.18940673 -743.90090850 -1200.73650641 456.83559791 -0.05601638 -912.58915077 454.87764900 2.00622992 30.000062959003 30.000062959003 60.000125918005 -30.069773243179 -2.675890640401 -32.745663883580 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 -530.0908 -530.0844 -530.0431 -530.0420 -530.0248 -530.0237 -30.4218 -30.1930 -30.1727 -29.7633 -29.7367 -29.5292 -16.0500 -15.9783 -15.7883 -15.7363 -15.6853 -15.6388 -12.9442 -12.8899 -12.5564 -12.1607 -11.8861 -11.6326 -10.0817 -10.0244 -9.9547 -9.9545 -9.8845 -9.8385 2.9111 4.2349 4.9755 5.2422 5.2790 5.4791 7.6917 8.2652 8.3918 8.9820 9.5876 9.8865 22.3475 22.3679 23.0993 23.2964 24.1992 24.8941 25.6231 25.6415 25.7104 25.8118 26.1347 27.0297 27.5260 27.7870 28.1803 28.4004 29.1637 29.8664 31.3548 31.3978 31.4617 31.8754 32.5113 32.7367 33.1214 34.0918 34.3390 35.3552 36.2137 38.6946 45.9801 47.9149 48.1272 48.2613 48.3323 48.3933 48.5792 48.6471 48.6980 48.7384 48.8014 48.8348 48.9602 49.0184 49.2715 49.4175 49.5323 49.6142 51.1857 52.1386 53.2030 53.8621 54.5871 54.6183 67.8279 68.0764 68.5980 68.9467 69.1702 69.5583 74.0624 74.2298 74.6415 74.6998 75.2013 75.3378 686.3831 690.3019 690.5532 694.6986 695.2327 696.2047 -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 -0.915414 0.455915 0.458563 0.458503 0.455945 0.462309 -0.915658 0.456004 -0.918028 0.457991 0.458264 0.462253 -0.915766 0.458402 -0.915364 0.455862 -0.917778 0.457998 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 8.9154 0.5441 0.5414 0.5415 0.5441 0.5377 8.9157 0.5440 8.9180 0.5420 0.5417 0.5377 8.9158 0.5416 8.9154 0.5441 8.9178 0.5420 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 -0.9154 0.4559 0.4586 0.4585 0.4559 0.4623 -0.9157 0.4560 -0.9180 0.4580 0.4583 0.4623 -0.9158 0.4584 -0.9154 0.4559 -0.9178 0.4580 1.6247 0.8196 0.7743 0.7743 0.7786 0.8116 1.6252 0.7786 1.6230 0.7747 0.8186 0.8117 1.6251 0.8185 1.6247 0.8196 1.6235 0.7747 1.6247 0.8196 0.7743 0.7743 0.7786 0.8116 1.6252 0.7786 1.6230 0.7747 0.8186 0.8117 1.6251 0.8185 1.6247 0.8196 1.6235 0.7747 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6586 0.7754 0.1595 0.1591 0.7754 0.7733 0.1549 0.6569 0.7731 0.6604 0.7759 0.6567 0.1588 0.1592 0.1552 0.6600 0.6589 0.7759 0 1 0 2 0 13 1 16 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 15 10 14 11 12 12 13 14 15 16 17 -0.005552909 -457.673484232751 -0.00298 -0.00135 -0.00433 0.00131 -0.00007 0.00124 0.01333 -0.00094 0.01239 0.01318 0.03350 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:-1.5822,-2.2109,-.3016;-1.6998,-1.515,-.9868;-1.5135,-3.0314,-.7998;1.5196,3.0313,.798;1.1522,-.9235,-.6483;-1.418,.5165,-1.4219;-1.0351,1.5403,-.0854;-1.1442,.9243,.6469;1.6636,.1582,2.0931;2.5746,-.0536,2.3196;-.0898,1.8068,-.03;1.4103,-.5165,1.4221;1.0422,-1.5409,.0825;.0972,-1.8079,.0249;1.5911,2.2101,.3015;1.7013,1.515,.9887;-1.6817,-.1573,-2.0897;-2.5981,.051,-2.2965; 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 286.2418605536 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 3.482e-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:-1.5822,-2.2109,-.3016;-1.6998,-1.515,-.9868;-1.5135,-3.0314,-.7998;1.5196,3.0313,.798;1.1522,-.9235,-.6483;-1.418,.5165,-1.4219;-1.0351,1.5403,-.0854;-1.1442,.9243,.6469;1.6636,.1582,2.0931;2.5746,-.0536,2.3196;-.0898,1.8068,-.03;1.4103,-.5165,1.4221;1.0422,-1.5409,.0825;.0972,-1.8079,.0249;1.5911,2.2101,.3015;1.7013,1.515,.9887;-1.6817,-.1573,-2.0897;-2.5981,.051,-2.2965; 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 714.0424 GEPOL Surface-area 603.8427 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71152381 286.24186055 -743.95338437 -1200.83153867 456.87815430 -0.05589352 -912.59638111 454.88485729 2.00621403 30.000064231271 30.000064231271 60.000128462541 -30.070968060413 -2.676031261046 -32.746999321459 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 -530.0755 -530.0727 -530.0425 -530.0415 -530.0164 -530.0145 -30.4263 -30.1958 -30.1783 -29.7643 -29.7433 -29.5328 -16.0578 -15.9856 -15.7930 -15.7408 -15.6874 -15.6414 -12.9469 -12.8888 -12.5598 -12.1583 -11.8850 -11.6302 -10.0823 -10.0255 -9.9568 -9.9537 -9.8824 -9.8336 2.9154 4.2415 4.9830 5.2493 5.2895 5.4854 7.6965 8.2730 8.4043 8.9915 9.5949 9.8956 22.3498 22.3688 23.1083 23.2969 24.2035 24.8977 25.6157 25.6481 25.7156 25.8186 26.1365 27.0286 27.5209 27.7967 28.1906 28.4061 29.1579 29.8725 31.3467 31.4056 31.4676 31.8954 32.5257 32.7527 33.1384 34.1055 34.3503 35.3533 36.2121 38.6590 45.9915 47.9140 48.1275 48.2606 48.3304 48.3930 48.5772 48.6435 48.6944 48.7380 48.7961 48.8340 48.9581 49.0169 49.2643 49.4138 49.5273 49.6115 51.2093 52.1586 53.2054 53.8520 54.5942 54.6176 67.8503 68.0895 68.6239 68.9664 69.2252 69.6058 74.0765 74.2484 74.6892 74.7294 75.2061 75.3582 686.4000 690.3216 690.5586 694.7081 695.2490 696.2138 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 -0.915574 0.456040 0.458524 0.458463 0.455879 0.462361 -0.915597 0.455901 -0.917908 0.457888 0.458279 0.462337 -0.915742 0.458425 -0.915560 0.456013 -0.917659 0.457931 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 8.9156 0.5440 0.5415 0.5415 0.5441 0.5376 8.9156 0.5441 8.9179 0.5421 0.5417 0.5377 8.9157 0.5416 8.9156 0.5440 8.9177 0.5421 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 -0.9156 0.4560 0.4585 0.4585 0.4559 0.4624 -0.9156 0.4559 -0.9179 0.4579 0.4583 0.4623 -0.9157 0.4584 -0.9156 0.4560 -0.9177 0.4579 1.6245 0.8195 0.7743 0.7744 0.7787 0.8116 1.6252 0.7787 1.6231 0.7747 0.8187 0.8116 1.6251 0.8186 1.6245 0.8195 1.6236 0.7747 1.6245 0.8195 0.7743 0.7744 0.7787 0.8116 1.6252 0.7787 1.6231 0.7747 0.8187 0.8116 1.6251 0.8186 1.6245 0.8195 1.6236 0.7747 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.6583 0.7754 0.1596 0.1592 0.7755 0.7733 0.1549 0.6569 0.7732 0.6604 0.7760 0.6566 0.1589 0.1593 0.1552 0.6599 0.6586 0.7759 0 1 0 2 0 13 1 16 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 15 10 14 11 12 12 13 14 15 16 17 -0.005553840 -457.673496717533 -0.00335 -0.00143 -0.00478 -0.00150 -0.00027 -0.00177 0.01342 -0.00090 0.01251 0.01351 0.03435 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:-1.5822,-2.2109,-.3016;-1.6998,-1.515,-.9868;-1.5135,-3.0314,-.7998;1.5196,3.0313,.798;1.1522,-.9235,-.6483;-1.418,.5165,-1.4219;-1.0351,1.5403,-.0854;-1.1442,.9243,.6469;1.6636,.1582,2.0931;2.5746,-.0536,2.3196;-.0898,1.8068,-.03;1.4103,-.5165,1.4221;1.0422,-1.5409,.0825;.0972,-1.8079,.0249;1.5911,2.2101,.3015;1.7013,1.515,.9887;-1.6817,-.1573,-2.0897;-2.5981,.051,-2.2965; 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 286.2418605536 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 3.482e-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 0.014 sec Total time needed 0.018 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:-1.5822,-2.2109,-.3016;-1.6998,-1.515,-.9868;-1.5135,-3.0314,-.7998;1.5196,3.0313,.798;1.1522,-.9235,-.6483;-1.418,.5165,-1.4219;-1.0351,1.5403,-.0854;-1.1442,.9243,.6469;1.6636,.1582,2.0931;2.5746,-.0536,2.3196;-.0898,1.8068,-.03;1.4103,-.5165,1.4221;1.0422,-1.5409,.0825;.0972,-1.8079,.0249;1.5911,2.2101,.3015;1.7013,1.515,.9887;-1.6817,-.1573,-2.0897;-2.5981,.051,-2.2965; 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 714.0424 GEPOL Surface-area 603.8427 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71150320 286.24186055 -743.95336375 -1200.83052007 456.87715632 -0.05589432 -912.59496296 454.88345976 2.00621707 30.000064232132 30.000064232132 60.000128464263 -30.070930170259 -2.676030179985 -32.746960350244 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 -530.0743 -530.0716 -530.0415 -530.0403 -530.0132 -530.0101 -30.4252 -30.1951 -30.1768 -29.7636 -29.7416 -29.5315 -16.0569 -15.9846 -15.7924 -15.7401 -15.6864 -15.6403 -12.9462 -12.8880 -12.5592 -12.1577 -11.8839 -11.6292 -10.0814 -10.0247 -9.9554 -9.9525 -9.8817 -9.8329 2.9161 4.2422 4.9838 5.2501 5.2900 5.4862 7.6973 8.2734 8.4049 8.9919 9.5956 9.8962 22.3504 22.3691 23.1091 23.2973 24.2044 24.8985 25.6163 25.6489 25.7162 25.8192 26.1371 27.0292 27.5214 27.7975 28.1916 28.4067 29.1589 29.8730 31.3476 31.4062 31.4687 31.8960 32.5265 32.7532 33.1397 34.1064 34.3510 35.3542 36.2127 38.6597 45.9924 47.9148 48.1284 48.2616 48.3311 48.3937 48.5781 48.6443 48.6954 48.7386 48.7968 48.8345 48.9590 49.0178 49.2652 49.4145 49.5280 49.6122 51.2099 52.1594 53.2061 53.8528 54.5949 54.6183 67.8510 68.0902 68.6247 68.9668 69.2267 69.6068 74.0770 74.2488 74.6898 74.7302 75.2072 75.3592 686.4018 690.3226 690.5611 694.7104 695.2504 696.2157 -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 -0.915572 0.456028 0.458521 0.458458 0.455876 0.462343 -0.915593 0.455899 -0.917868 0.457887 0.458283 0.462311 -0.915740 0.458429 -0.915556 0.455997 -0.917633 0.457930 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 8.9156 0.5440 0.5415 0.5415 0.5441 0.5377 8.9156 0.5441 8.9179 0.5421 0.5417 0.5377 8.9157 0.5416 8.9156 0.5440 8.9176 0.5421 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 -0.9156 0.4560 0.4585 0.4585 0.4559 0.4623 -0.9156 0.4559 -0.9179 0.4579 0.4583 0.4623 -0.9157 0.4584 -0.9156 0.4560 -0.9176 0.4579 1.6245 0.8195 0.7743 0.7744 0.7787 0.8116 1.6252 0.7787 1.6232 0.7747 0.8187 0.8116 1.6251 0.8186 1.6245 0.8195 1.6236 0.7747 1.6245 0.8195 0.7743 0.7744 0.7787 0.8116 1.6252 0.7787 1.6232 0.7747 0.8187 0.8116 1.6251 0.8186 1.6245 0.8195 1.6236 0.7747 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6583 0.7754 0.1596 0.1592 0.7755 0.7733 0.1549 0.6569 0.7732 0.6604 0.7760 0.6566 0.1589 0.1593 0.1552 0.6599 0.6586 0.7759 0 1 0 2 0 13 1 16 3 14 4 12 5 6 5 16 6 7 6 10 8 9 8 11 8 15 10 14 11 12 12 13 14 15 16 17 -0.005553840 -457.673476104482 -0.00335 -0.00140 -0.00475 -0.00150 -0.00028 -0.00178 0.01342 -0.00086 0.01256 0.01354 0.03442