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:-1.2331,-1.9861,.5301;-.8511,-2.8656,.5995;-1.0286,-1.6992,-.3877;.2199,2.2649,-1.7797;-1.4274,-1.0763,-2.5009;-.1607,-.9542,1.4894;-.9015,1.9014,1.1938;-1.8209,1.6234,1.115;2.3005,.0828,-.1677;1.6365,.6425,-.6162;-.4375,1.1146,1.5665;2.1912,-.7738,-.5881;-.6147,-1.107,-1.9809;-.3885,-.1721,-1.8155;.1393,1.4542,-1.2645;-.2875,1.7095,-.4122;.4439,-.3329,1.9507;1.1716,-.206,1.3138; 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 298.1497321711 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 3.451e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.012 sec 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:-1.2331,-1.9861,.5301;-.8511,-2.8656,.5995;-1.0286,-1.6992,-.3877;.2199,2.2649,-1.7797;-1.4274,-1.0763,-2.5009;-.1607,-.9542,1.4894;-.9015,1.9014,1.1938;-1.8209,1.6234,1.115;2.3005,.0828,-.1677;1.6365,.6425,-.6162;-.4375,1.1146,1.5665;2.1912,-.7738,-.5881;-.6147,-1.107,-1.9809;-.3885,-.1721,-1.8155;.1393,1.4542,-1.2645;-.2875,1.7095,-.4122;.4439,-.3329,1.9507;1.1716,-.206,1.3138; 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 708.3681 GEPOL Surface-area 585.1715 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71755418 298.14973217 -755.86728635 -1224.46255970 468.59527335 -0.05813439 -912.58040458 454.86285041 2.00627597 29.999949256240 29.999949256240 59.999898512479 -30.067749655756 -2.677786698709 -32.745536354465 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 -530.3493 -530.1531 -530.0719 -530.0370 -529.9907 -529.7438 -30.5143 -30.1757 -30.0482 -29.9870 -29.7167 -29.4092 -16.2805 -15.9579 -15.8043 -15.7560 -15.7144 -15.5496 -13.0851 -12.8147 -12.4184 -12.1969 -12.0122 -11.5546 -10.2230 -10.0574 -10.0138 -9.9340 -9.8658 -9.6941 2.9659 4.5397 4.6805 5.0115 5.3994 6.7196 7.8701 8.1297 8.7228 9.2040 9.4779 9.6729 22.5880 23.0082 23.4791 23.6259 23.8652 24.2764 24.9810 25.4290 25.9562 26.4884 26.8953 27.1194 27.2879 28.0982 28.2267 28.7413 28.9950 30.4064 30.9595 31.3516 31.5911 32.1617 32.6222 33.4328 33.7237 34.1493 34.5923 35.9786 37.9799 39.4842 46.6723 47.5244 48.1801 48.2271 48.4090 48.4770 48.5452 48.5788 48.6318 48.7117 48.8112 48.8609 49.0495 49.1742 49.3479 49.4630 49.5671 50.1724 51.6375 53.2866 53.5433 54.0549 54.2371 55.7570 67.8216 68.2589 68.7629 69.1694 69.6790 70.4401 73.5188 73.5569 74.4048 74.8554 75.0507 75.3150 687.2823 688.7833 692.6871 694.4581 694.7011 696.3993 -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 -0.916468 0.457224 0.457562 0.471674 0.461806 0.448664 -0.914686 0.458438 -0.911023 0.457790 0.455732 0.455404 -0.910289 0.465738 -0.898708 0.466936 -0.947459 0.441667 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 8.9165 0.5428 0.5424 0.5283 0.5382 0.5513 8.9147 0.5416 8.9110 0.5422 0.5443 0.5446 8.9103 0.5343 8.8987 0.5331 8.9475 0.5583 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 -0.9165 0.4572 0.4576 0.4717 0.4618 0.4487 -0.9147 0.4584 -0.9110 0.4578 0.4557 0.4554 -0.9103 0.4657 -0.8987 0.4669 -0.9475 0.4417 1.6209 0.7749 0.8177 0.7633 0.7716 0.8267 1.6271 0.7743 1.6240 0.8130 0.8213 0.7780 1.6330 0.8044 1.6849 0.8076 1.5915 0.8301 1.6209 0.7749 0.8177 0.7633 0.7716 0.8267 1.6271 0.7743 1.6240 0.8130 0.8213 0.7780 1.6330 0.8044 1.6849 0.8076 1.5915 0.8301 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7765 0.6621 0.1520 0.1549 0.7607 0.7725 0.6736 0.7750 0.6510 0.1691 0.6848 0.7770 0.1332 0.1268 0.1714 0.6762 0.1245 0.6355 0.6980 0 1 0 2 0 5 2 12 3 14 4 12 5 16 6 7 6 10 6 15 8 9 8 11 8 17 9 14 10 16 12 13 13 14 14 15 16 17 -0.005992938 -457.675964494653 -1.20855 -0.07472 -1.28327 -0.34714 0.10994 -0.23720 -2.11313 -0.30653 -2.41967 2.74915 6.98778 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:-1.2335,-1.9889,.5296;-.8469,-2.8668,.5971;-1.027,-1.6969,-.3862;.2165,2.2614,-1.7826;-1.4311,-1.0698,-2.4943;-.1623,-.9606,1.4934;-.9025,1.9037,1.1867;-1.8206,1.6227,1.1187;2.2974,.0858,-.1617;1.6365,.6416,-.6183;-.4332,1.1212,1.5622;2.2022,-.7731,-.5851;-.6173,-1.1042,-1.982;-.3885,-.1697,-1.8139;.1419,1.4539,-1.2645;-.2901,1.7071,-.4142;.4386,-.3303,1.947;1.1715,-.217,1.3132; 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 298.2800535943 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 3.439e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 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:-1.2335,-1.9889,.5296;-.8469,-2.8668,.5971;-1.027,-1.6969,-.3862;.2165,2.2614,-1.7826;-1.4311,-1.0698,-2.4943;-.1623,-.9606,1.4934;-.9025,1.9037,1.1867;-1.8206,1.6227,1.1187;2.2974,.0858,-.1617;1.6365,.6416,-.6183;-.4332,1.1212,1.5622;2.2022,-.7731,-.5851;-.6173,-1.1042,-1.982;-.3885,-.1697,-1.8139;.1419,1.4539,-1.2645;-.2901,1.7071,-.4142;.4386,-.3303,1.947;1.1715,-.217,1.3132; 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 707.9113 GEPOL Surface-area 584.7185 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71762414 298.28005359 -755.99767774 -1224.73284144 468.73516371 -0.05786446 -912.58601829 454.86839415 2.00626386 29.999946300836 29.999946300836 59.999892601672 -30.068876225187 -2.677995505357 -32.746871730545 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 -530.3346 -530.1315 -530.0589 -530.0450 -529.9949 -529.7365 -30.5194 -30.1790 -30.0482 -29.9829 -29.7191 -29.4038 -16.2981 -15.9660 -15.8040 -15.7563 -15.7168 -15.5450 -13.0879 -12.8170 -12.4180 -12.1887 -12.0100 -11.5492 -10.2207 -10.0539 -10.0124 -9.9337 -9.8664 -9.6835 2.9774 4.5521 4.6909 5.0069 5.4142 6.7240 7.8837 8.1485 8.7352 9.2158 9.4945 9.6706 22.5792 23.0036 23.4914 23.6130 23.8692 24.2743 24.9765 25.4290 25.9420 26.4929 26.8992 27.1273 27.2963 28.1044 28.2240 28.7525 29.0121 30.4150 30.9896 31.3720 31.6082 32.1434 32.6394 33.4559 33.7165 34.1673 34.5443 35.9859 37.9712 39.4490 46.6859 47.5243 48.1775 48.2361 48.4063 48.4717 48.5473 48.5786 48.6183 48.7147 48.8090 48.8546 49.0519 49.1776 49.3465 49.4524 49.5563 50.2016 51.6346 53.2739 53.5411 54.0563 54.2394 55.7652 67.8123 68.2917 68.7716 69.2039 69.7516 70.4506 73.5601 73.6070 74.4604 74.8819 75.0585 75.3258 687.2920 688.7976 692.7035 694.4703 694.7189 696.4166 -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 -0.916447 0.457267 0.457392 0.471590 0.461559 0.448653 -0.914726 0.458440 -0.911116 0.458089 0.456042 0.455598 -0.910492 0.465633 -0.898894 0.467179 -0.947705 0.441940 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 8.9164 0.5427 0.5426 0.5284 0.5384 0.5513 8.9147 0.5416 8.9111 0.5419 0.5440 0.5444 8.9105 0.5344 8.8989 0.5328 8.9477 0.5581 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 -0.9164 0.4573 0.4574 0.4716 0.4616 0.4487 -0.9147 0.4584 -0.9111 0.4581 0.4560 0.4556 -0.9105 0.4656 -0.8989 0.4672 -0.9477 0.4419 1.6209 0.7748 0.8179 0.7633 0.7717 0.8267 1.6275 0.7743 1.6241 0.8128 0.8211 0.7778 1.6327 0.8046 1.6848 0.8075 1.5915 0.8299 1.6209 0.7748 0.8179 0.7633 0.7717 0.8267 1.6275 0.7743 1.6241 0.8128 0.8211 0.7778 1.6327 0.8046 1.6848 0.8075 1.5915 0.8299 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7764 0.6623 0.1518 0.1548 0.7608 0.7727 0.6739 0.7751 0.6506 0.1699 0.6845 0.7769 0.1337 0.1269 0.1715 0.6758 0.1252 0.6345 0.6972 0 1 0 2 0 5 2 12 3 14 4 12 5 16 6 7 6 10 6 15 8 9 8 11 8 17 9 14 10 16 12 13 13 14 14 15 16 17 -0.005993731 -457.675984479087 -1.18383 -0.07400 -1.25783 -0.36601 0.11271 -0.25330 -2.09782 -0.30411 -2.40193 2.72315 6.92169 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:-1.2335,-1.9889,.5296;-.8469,-2.8668,.5971;-1.027,-1.6969,-.3862;.2165,2.2614,-1.7826;-1.4311,-1.0698,-2.4943;-.1623,-.9606,1.4934;-.9025,1.9037,1.1867;-1.8206,1.6227,1.1187;2.2974,.0858,-.1617;1.6365,.6416,-.6183;-.4332,1.1212,1.5622;2.2022,-.7731,-.5851;-.6173,-1.1042,-1.982;-.3885,-.1697,-1.8139;.1419,1.4539,-1.2645;-.2901,1.7071,-.4142;.4386,-.3303,1.947;1.1715,-.217,1.3132; 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 298.2800535943 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 3.439e-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:-1.2335,-1.9889,.5296;-.8469,-2.8668,.5971;-1.027,-1.6969,-.3862;.2165,2.2614,-1.7826;-1.4311,-1.0698,-2.4943;-.1623,-.9606,1.4934;-.9025,1.9037,1.1867;-1.8206,1.6227,1.1187;2.2974,.0858,-.1617;1.6365,.6416,-.6183;-.4332,1.1212,1.5622;2.2022,-.7731,-.5851;-.6173,-1.1042,-1.982;-.3885,-.1697,-1.8139;.1419,1.4539,-1.2645;-.2901,1.7071,-.4142;.4386,-.3303,1.947;1.1715,-.217,1.3132; 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 707.9113 GEPOL Surface-area 584.7185 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71765689 298.28005359 -755.99771048 -1224.73470497 468.73699449 -0.05786605 -912.58812285 454.87046596 2.00625934 29.999946303341 29.999946303341 59.999892606682 -30.068936462421 -2.677997628429 -32.746934090850 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 -530.3438 -530.1395 -530.0621 -530.0415 -529.9933 -529.7402 -30.5213 -30.1804 -30.0496 -29.9823 -29.7204 -29.4046 -16.3001 -15.9680 -15.8038 -15.7574 -15.7164 -15.5458 -13.0898 -12.8176 -12.4185 -12.1900 -12.0103 -11.5506 -10.2235 -10.0559 -10.0137 -9.9329 -9.8661 -9.6849 2.9770 4.5517 4.6906 5.0067 5.4137 6.7239 7.8829 8.1482 8.7349 9.2154 9.4935 9.6700 22.5790 23.0032 23.4912 23.6123 23.8689 24.2738 24.9755 25.4282 25.9417 26.4923 26.8991 27.1267 27.2956 28.1037 28.2234 28.7521 29.0117 30.4132 30.9890 31.3717 31.6070 32.1423 32.6382 33.4549 33.7164 34.1657 34.5433 35.9847 37.9707 39.4484 46.6853 47.5228 48.1764 48.2361 48.4054 48.4702 48.5462 48.5777 48.6165 48.7137 48.8094 48.8542 49.0512 49.1769 49.3458 49.4520 49.5563 50.2009 51.6338 53.2729 53.5398 54.0553 54.2385 55.7650 67.8127 68.2906 68.7710 69.2030 69.7500 70.4499 73.5599 73.6052 74.4603 74.8814 75.0572 75.3253 687.2888 688.7948 692.7043 694.4644 694.7163 696.4138 -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 -0.916421 0.457253 0.457396 0.471648 0.461613 0.448672 -0.914766 0.458463 -0.911064 0.458086 0.456067 0.455573 -0.910595 0.465675 -0.899022 0.467225 -0.947754 0.441953 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 8.9164 0.5427 0.5426 0.5284 0.5384 0.5513 8.9148 0.5415 8.9111 0.5419 0.5439 0.5444 8.9106 0.5343 8.8990 0.5328 8.9478 0.5580 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 -0.9164 0.4573 0.4574 0.4716 0.4616 0.4487 -0.9148 0.4585 -0.9111 0.4581 0.4561 0.4556 -0.9106 0.4657 -0.8990 0.4672 -0.9478 0.4420 1.6209 0.7749 0.8179 0.7633 0.7716 0.8267 1.6274 0.7743 1.6242 0.8128 0.8210 0.7778 1.6325 0.8046 1.6847 0.8074 1.5914 0.8299 1.6209 0.7749 0.8179 0.7633 0.7716 0.8267 1.6274 0.7743 1.6242 0.8128 0.8210 0.7778 1.6325 0.8046 1.6847 0.8074 1.5914 0.8299 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7764 0.6623 0.1518 0.1548 0.7607 0.7726 0.6739 0.7750 0.6506 0.1699 0.6845 0.7769 0.1338 0.1269 0.1715 0.6757 0.1252 0.6345 0.6972 0 1 0 2 0 5 2 12 3 14 4 12 5 16 6 7 6 10 6 15 8 9 8 11 8 17 9 14 10 16 12 13 13 14 14 15 16 17 -0.005993731 -457.676017225825 -1.18383 -0.07416 -1.25799 -0.36601 0.11290 -0.25311 -2.09782 -0.30416 -2.40197 2.72325 6.92194