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:-.4575,.6927,1.698;-1.1734,.1546,1.2768;-.7977,.9789,2.5518;-.0955,1.8077,.2856;.0855,-.8362,-1.5912;2.4744,.2278,.9213;-2.253,-.7073,.2807;-1.7418,-.5744,-.5525;1.3417,-1.9067,-.9703;2.0952,-1.782,-1.5538;-3.0223,-.1365,.1889;1.5821,-1.4307,-.1451;-.6365,-.2201,-1.8423;-.3458,.6506,-1.5085;.0884,2.2117,-.5851;-.6842,2.7578,-.7627;1.969,-.5022,1.2944;1.1068,-.0985,1.5252; 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 297.5375804694 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 3.397e-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 0.012 sec Total time needed 0.016 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:-.4575,.6927,1.698;-1.1734,.1546,1.2768;-.7977,.9789,2.5518;-.0955,1.8077,.2856;.0855,-.8362,-1.5912;2.4744,.2278,.9213;-2.253,-.7073,.2807;-1.7418,-.5744,-.5525;1.3417,-1.9067,-.9703;2.0952,-1.782,-1.5538;-3.0223,-.1365,.1889;1.5821,-1.4307,-.1451;-.6365,-.2201,-1.8423;-.3458,.6506,-1.5085;.0884,2.2117,-.5851;-.6842,2.7578,-.7627;1.969,-.5022,1.2944;1.1068,-.0985,1.5252; 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 1315 GEPOL Volume 705.0753 GEPOL Surface-area 579.2758 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71773576 297.53758047 -755.25531622 -1223.43214581 468.17682958 -0.06156736 -912.58479009 454.86705434 2.00626707 29.999974173737 29.999974173737 59.999948347473 -30.069023665315 -2.678457480832 -32.747481146147 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 -530.3352 -530.0888 -530.0772 -530.0725 -529.9952 -529.7127 -30.5240 -30.1678 -30.0394 -29.9995 -29.6931 -29.3842 -16.3172 -15.8809 -15.8518 -15.7790 -15.7177 -15.5997 -13.1136 -12.8210 -12.2825 -12.2044 -12.0313 -11.5757 -10.2377 -10.0210 -9.9766 -9.9719 -9.8522 -9.6790 3.0353 4.4029 4.8437 4.9478 5.4990 6.6600 7.8875 8.1619 8.7075 9.2403 9.6127 9.7329 22.2898 22.8333 23.2775 23.5668 24.2641 24.7950 25.2598 25.6380 25.8602 26.1106 26.8455 27.0688 27.5210 27.8493 28.2302 28.4793 29.1562 30.4282 31.1224 31.4409 31.7153 32.1791 32.4191 33.4032 33.7860 34.0218 34.3078 36.4001 37.5532 39.3859 46.9221 47.5156 48.0812 48.2784 48.3057 48.4723 48.5822 48.5945 48.6710 48.7473 48.7881 48.8445 49.0549 49.2367 49.3493 49.4004 49.6113 50.2770 51.4687 53.3879 53.5268 53.9592 54.1906 55.7645 67.7212 68.0930 68.7249 69.4384 69.8199 70.7813 73.4765 73.6672 74.4677 74.7601 75.3935 75.4736 687.2918 688.9250 692.5242 694.6224 694.8027 696.5517 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 -0.899896 0.468738 0.471432 0.457418 0.450614 0.458425 -0.914455 0.456131 -0.915569 0.457258 0.459422 0.456641 -0.950287 0.441232 -0.909559 0.458568 -0.911899 0.465787 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 8.8999 0.5313 0.5286 0.5426 0.5494 0.5416 8.9145 0.5439 8.9156 0.5427 0.5406 0.5434 8.9503 0.5588 8.9096 0.5414 8.9119 0.5342 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 -0.8999 0.4687 0.4714 0.4574 0.4506 0.4584 -0.9145 0.4561 -0.9156 0.4573 0.4594 0.4566 -0.9503 0.4412 -0.9096 0.4586 -0.9119 0.4658 1.6858 0.8056 0.7635 0.8127 0.8244 0.7742 1.6279 0.8209 1.6223 0.7751 0.7734 0.8191 1.5872 0.8314 1.6256 0.7742 1.6325 0.8062 1.6858 0.8056 0.7635 0.8127 0.8244 0.7742 1.6279 0.8209 1.6223 0.7751 0.7734 0.8191 1.5872 0.8314 1.6256 0.7742 1.6325 0.8062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6286 0.7606 0.1226 0.1352 0.1734 0.6864 0.1539 0.6719 0.7747 0.6485 0.7744 0.1730 0.7763 0.6619 0.1564 0.6942 0.1365 0.7760 0.6707 0 1 0 2 0 3 0 17 1 6 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 11 16 12 13 13 14 14 15 16 17 -0.005943029 -457.675901957030 -0.51689 0.00060 -0.51629 2.14998 0.10381 2.25379 0.73669 0.28589 1.02259 2.52820 6.42618 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:-.4581,.6933,1.6969;-1.1735,.1544,1.277;-.7993,.9851,2.5479;-.0925,1.8079,.2842;.0825,-.8365,-1.5898;2.4787,.2215,.9269;-2.2536,-.709,.2807;-1.7423,-.5742,-.5531;1.344,-1.9064,-.9703;2.0957,-1.7767,-1.5557;-3.0206,-.1347,.1914;1.5869,-1.4303,-.1456;-.6388,-.2212,-1.8449;-.3471,.6482,-1.5104;.0853,2.21,-.5872;-.6859,2.7593,-.7577;1.9676,-.5056,1.2966;1.1063,-.0977,1.5242; 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 297.4862231745 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 3.399e-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:-.4581,.6933,1.6969;-1.1735,.1544,1.277;-.7993,.9851,2.5479;-.0925,1.8079,.2842;.0825,-.8365,-1.5898;2.4787,.2215,.9269;-2.2536,-.709,.2807;-1.7423,-.5742,-.5531;1.344,-1.9064,-.9703;2.0957,-1.7767,-1.5557;-3.0206,-.1347,.1914;1.5869,-1.4303,-.1456;-.6388,-.2212,-1.8449;-.3471,.6482,-1.5104;.0853,2.21,-.5872;-.6859,2.7593,-.7577;1.9676,-.5056,1.2966;1.1063,-.0977,1.5242; 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 1316 GEPOL Volume 705.1824 GEPOL Surface-area 579.3468 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71778142 297.48622317 -755.20400459 -1223.32568190 468.12167731 -0.06170780 -912.59011123 454.87232981 2.00625550 29.999974610116 29.999974610116 59.999949220231 -30.069428556640 -2.678455025584 -32.747883582224 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 -530.3397 -530.0958 -530.0828 -530.0723 -529.9930 -529.7180 -30.5285 -30.1685 -30.0435 -30.0069 -29.6945 -29.3919 -16.3231 -15.8847 -15.8467 -15.7742 -15.7225 -15.5945 -13.1136 -12.8259 -12.2865 -12.2084 -12.0382 -11.5804 -10.2413 -10.0228 -9.9790 -9.9752 -9.8512 -9.6829 3.0363 4.4007 4.8445 4.9523 5.5013 6.6562 7.8917 8.1686 8.7029 9.2446 9.6086 9.7225 22.2834 22.8322 23.2718 23.5806 24.2611 24.7960 25.2678 25.6404 25.8551 26.1086 26.8637 27.0777 27.5219 27.8363 28.2393 28.4847 29.1612 30.4338 31.1285 31.4256 31.7124 32.1780 32.4165 33.3874 33.7763 34.0216 34.3160 36.3972 37.5601 39.3859 46.9216 47.5129 48.0800 48.2773 48.3015 48.4699 48.5738 48.5957 48.6612 48.7437 48.7840 48.8478 49.0557 49.2333 49.3375 49.3984 49.6053 50.2734 51.4594 53.3993 53.5285 53.9511 54.1924 55.7807 67.7436 68.0935 68.7342 69.4410 69.8349 70.7910 73.5053 73.6546 74.4475 74.7506 75.3633 75.4862 687.2891 688.9288 692.5161 694.6310 694.7946 696.5439 -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 -0.899925 0.468652 0.471459 0.457489 0.450438 0.458491 -0.914408 0.456012 -0.915578 0.457102 0.459327 0.456581 -0.949955 0.441376 -0.909664 0.458620 -0.911942 0.465925 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 8.8999 0.5313 0.5285 0.5425 0.5496 0.5415 8.9144 0.5440 8.9156 0.5429 0.5407 0.5434 8.9500 0.5586 8.9097 0.5414 8.9119 0.5341 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 -0.8999 0.4687 0.4715 0.4575 0.4504 0.4585 -0.9144 0.4560 -0.9156 0.4571 0.4593 0.4566 -0.9500 0.4414 -0.9097 0.4586 -0.9119 0.4659 1.6856 0.8058 0.7635 0.8127 0.8245 0.7740 1.6280 0.8209 1.6223 0.7752 0.7735 0.8191 1.5878 0.8312 1.6254 0.7741 1.6325 0.8061 1.6856 0.8058 0.7635 0.8127 0.8245 0.7740 1.6280 0.8209 1.6223 0.7752 0.7735 0.8191 1.5878 0.8312 1.6254 0.7741 1.6325 0.8061 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6289 0.7606 0.1224 0.1350 0.1733 0.6866 0.1537 0.6723 0.7746 0.6485 0.7744 0.1731 0.7765 0.6618 0.1565 0.6944 0.1362 0.7760 0.6706 0 1 0 2 0 3 0 17 1 6 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 11 16 12 13 13 14 14 15 16 17 -0.005940915 -457.675974588656 -0.50265 -0.00015 -0.50280 2.16737 0.10568 2.27305 0.74558 0.28601 1.03159 2.54632 6.47223 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:-.4562,.694,1.6971;-1.1725,.1576,1.277;-.7984,.9929,2.5449;-.0959,1.8058,.2802;.0805,-.8338,-1.5921;2.4827,.2137,.9342;-2.2542,-.7098,.2828;-1.7438,-.5778,-.5527;1.3475,-1.904,-.9726;2.1008,-1.7659,-1.5547;-3.0191,-.1327,.1931;1.5879,-1.4314,-.1445;-.6447,-.2229,-1.8465;-.3527,.6466,-1.5136;.085,2.2108,-.5879;-.686,2.7596,-.759;1.968,-.5122,1.3001;1.1062,-.1033,1.5253; 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 297.3452680134 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 3.401e-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 0.019 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:-.4562,.694,1.6971;-1.1725,.1576,1.277;-.7984,.9929,2.5449;-.0959,1.8058,.2802;.0805,-.8338,-1.5921;2.4827,.2137,.9342;-2.2542,-.7098,.2828;-1.7438,-.5778,-.5527;1.3475,-1.904,-.9726;2.1008,-1.7659,-1.5547;-3.0191,-.1327,.1931;1.5879,-1.4314,-.1445;-.6447,-.2229,-1.8465;-.3527,.6466,-1.5136;.085,2.2108,-.5879;-.686,2.7596,-.759;1.968,-.5122,1.3001;1.1062,-.1033,1.5253; 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 1317 GEPOL Volume 705.4316 GEPOL Surface-area 579.5449 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71770607 297.34526801 -755.06297408 -1223.03208285 467.96910877 -0.06186010 -912.59006790 454.87236183 2.00625526 29.999975927630 29.999975927630 59.999951855260 -30.069423735502 -2.678376653063 -32.747800388565 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 -530.3423 -530.0961 -530.0772 -530.0663 -529.9860 -529.7357 -30.5305 -30.1664 -30.0474 -30.0090 -29.6932 -29.4029 -16.3288 -15.8861 -15.8416 -15.7623 -15.7222 -15.5889 -13.1111 -12.8287 -12.2882 -12.2134 -12.0457 -11.5832 -10.2432 -10.0225 -9.9816 -9.9746 -9.8496 -9.6897 3.0357 4.3975 4.8467 4.9529 5.5047 6.6469 7.8905 8.1726 8.7018 9.2332 9.6043 9.7063 22.2767 22.8317 23.2713 23.5909 24.2627 24.7936 25.2781 25.6413 25.8655 26.1036 26.8820 27.0886 27.5263 27.8363 28.2426 28.4846 29.1716 30.4467 31.1205 31.4103 31.6939 32.1583 32.4231 33.3758 33.7699 34.0148 34.3195 36.4021 37.5657 39.4010 46.9168 47.5120 48.0795 48.2760 48.2962 48.4658 48.5654 48.5969 48.6532 48.7446 48.7819 48.8497 49.0577 49.2371 49.3322 49.3995 49.5970 50.2626 51.4520 53.3915 53.5349 53.9509 54.1899 55.7896 67.7333 68.1384 68.7250 69.4325 69.8337 70.7411 73.5545 73.6559 74.4404 74.7315 75.3032 75.4580 687.2842 688.9255 692.5305 694.6245 694.7829 696.5186 -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 -0.899850 0.468658 0.471471 0.457342 0.450425 0.458494 -0.914504 0.455998 -0.915706 0.457027 0.459255 0.456455 -0.949315 0.441363 -0.909741 0.458511 -0.911882 0.465998 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 8.8998 0.5313 0.5285 0.5427 0.5496 0.5415 8.9145 0.5440 8.9157 0.5430 0.5407 0.5435 8.9493 0.5586 8.9097 0.5415 8.9119 0.5340 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 -0.8998 0.4687 0.4715 0.4573 0.4504 0.4585 -0.9145 0.4560 -0.9157 0.4570 0.4593 0.4565 -0.9493 0.4414 -0.9097 0.4585 -0.9119 0.4660 1.6856 0.8058 0.7635 0.8129 0.8245 0.7740 1.6279 0.8208 1.6220 0.7753 0.7735 0.8191 1.5887 0.8311 1.6250 0.7742 1.6326 0.8060 1.6856 0.8058 0.7635 0.8129 0.8245 0.7740 1.6279 0.8208 1.6220 0.7753 0.7735 0.8191 1.5887 0.8311 1.6250 0.7742 1.6326 0.8060 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6291 0.7606 0.1224 0.1349 0.1731 0.6868 0.1533 0.6729 0.7746 0.6485 0.7745 0.1730 0.7766 0.6619 0.1566 0.6950 0.1356 0.7761 0.6707 0 1 0 2 0 3 0 17 1 6 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 11 16 12 13 13 14 14 15 16 17 -0.005936046 -457.675961071754 -0.50034 -0.00024 -0.50059 2.18040 0.10645 2.28684 0.74244 0.28520 1.02763 2.55661 6.49840 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:-.4561,.696,1.6963;-1.1703,.1562,1.2766;-.798,.9912,2.5455;-.0923,1.808,.2802;.0771,-.836,-1.5933;2.4827,.2116,.9361;-2.2536,-.7098,.2819;-1.7448,-.5737,-.5537;1.3476,-1.9012,-.9717;2.1006,-1.7678,-1.555;-3.0204,-.1349,.1944;1.5909,-1.427,-.1455;-.6461,-.2232,-1.8486;-.3524,.6455,-1.5147;.0839,2.2108,-.5905;-.6879,2.7596,-.7588;1.9678,-.5138,1.3031;1.1065,-.1043,1.5286; 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 297.3092379661 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 3.406e-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 0.025 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:-.4561,.696,1.6963;-1.1703,.1562,1.2766;-.798,.9912,2.5455;-.0923,1.808,.2802;.0771,-.836,-1.5933;2.4827,.2116,.9361;-2.2536,-.7098,.2819;-1.7448,-.5737,-.5537;1.3476,-1.9012,-.9717;2.1006,-1.7678,-1.555;-3.0204,-.1349,.1944;1.5909,-1.427,-.1455;-.6461,-.2232,-1.8486;-.3524,.6455,-1.5147;.0839,2.2108,-.5905;-.6879,2.7596,-.7588;1.9678,-.5138,1.3031;1.1065,-.1043,1.5286; 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 1316 GEPOL Volume 705.4612 GEPOL Surface-area 579.6461 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71771259 297.30923797 -755.02695056 -1222.96479328 467.93784272 -0.06180521 -912.58970083 454.87198824 2.00625610 29.999977017708 29.999977017708 59.999954035416 -30.069362519356 -2.678355987674 -32.747718507031 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 -530.3330 -530.0976 -530.0769 -530.0696 -530.0004 -529.7242 -30.5275 -30.1694 -30.0449 -30.0051 -29.6950 -29.4011 -16.3250 -15.8854 -15.8393 -15.7667 -15.7202 -15.5859 -13.1092 -12.8300 -12.2896 -12.2126 -12.0445 -11.5834 -10.2399 -10.0230 -9.9775 -9.9750 -9.8540 -9.6885 3.0360 4.3977 4.8448 4.9528 5.5031 6.6473 7.8895 8.1719 8.7006 9.2326 9.6006 9.7075 22.2795 22.8279 23.2754 23.5909 24.2646 24.7974 25.2806 25.6403 25.8633 26.1098 26.8812 27.0909 27.5196 27.8254 28.2393 28.4863 29.1734 30.4456 31.1211 31.4044 31.7000 32.1623 32.4134 33.3672 33.7785 34.0121 34.3172 36.4035 37.5536 39.3844 46.9161 47.5084 48.0808 48.2752 48.2990 48.4678 48.5664 48.5945 48.6545 48.7438 48.7821 48.8504 49.0537 49.2352 49.3353 49.3953 49.6000 50.2680 51.4580 53.3964 53.5333 53.9525 54.1867 55.7922 67.7433 68.1100 68.7323 69.4279 69.8296 70.7465 73.5316 73.6531 74.4288 74.7179 75.3235 75.4605 687.2873 688.9151 692.5215 694.6296 694.7754 696.5209 -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 -0.899700 0.468553 0.471458 0.457269 0.450322 0.458608 -0.914615 0.456033 -0.915825 0.456917 0.459216 0.456517 -0.949054 0.441312 -0.909615 0.458468 -0.911752 0.465888 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 8.8997 0.5314 0.5285 0.5427 0.5497 0.5414 8.9146 0.5440 8.9158 0.5431 0.5408 0.5435 8.9491 0.5587 8.9096 0.5415 8.9118 0.5341 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 -0.8997 0.4686 0.4715 0.4573 0.4503 0.4586 -0.9146 0.4560 -0.9158 0.4569 0.4592 0.4565 -0.9491 0.4413 -0.9096 0.4585 -0.9118 0.4659 1.6858 0.8060 0.7635 0.8130 0.8245 0.7739 1.6277 0.8208 1.6217 0.7754 0.7735 0.8190 1.5890 0.8312 1.6252 0.7743 1.6328 0.8061 1.6858 0.8059 0.7635 0.8130 0.8245 0.7739 1.6277 0.8208 1.6217 0.7754 0.7735 0.8190 1.5890 0.8312 1.6252 0.7743 1.6328 0.8061 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6293 0.7606 0.1224 0.1348 0.1729 0.6869 0.1530 0.6732 0.7745 0.6485 0.7746 0.1730 0.7767 0.6618 0.1568 0.6951 0.1356 0.7762 0.6709 0 1 0 2 0 3 0 17 1 6 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 11 16 12 13 13 14 14 15 16 17 -0.005933589 -457.675975023542 -0.49574 0.00029 -0.49545 2.17306 0.10643 2.27950 0.74872 0.28615 1.03487 2.55197 6.48659 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:-.4561,.696,1.6963;-1.1703,.1562,1.2766;-.798,.9912,2.5455;-.0923,1.808,.2802;.0771,-.836,-1.5933;2.4827,.2116,.9361;-2.2536,-.7098,.2819;-1.7448,-.5737,-.5537;1.3476,-1.9012,-.9717;2.1006,-1.7678,-1.555;-3.0204,-.1349,.1944;1.5909,-1.427,-.1455;-.6461,-.2232,-1.8486;-.3524,.6455,-1.5147;.0839,2.2108,-.5905;-.6879,2.7596,-.7588;1.9678,-.5138,1.3031;1.1065,-.1043,1.5286; 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 297.3092379661 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 3.406e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.013 sec 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:-.4561,.696,1.6963;-1.1703,.1562,1.2766;-.798,.9912,2.5455;-.0923,1.808,.2802;.0771,-.836,-1.5933;2.4827,.2116,.9361;-2.2536,-.7098,.2819;-1.7448,-.5737,-.5537;1.3476,-1.9012,-.9717;2.1006,-1.7678,-1.555;-3.0204,-.1349,.1944;1.5909,-1.427,-.1455;-.6461,-.2232,-1.8486;-.3524,.6455,-1.5147;.0839,2.2108,-.5905;-.6879,2.7596,-.7588;1.9678,-.5138,1.3031;1.1065,-.1043,1.5286; 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 1316 GEPOL Volume 705.4612 GEPOL Surface-area 579.6461 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71772787 297.30923797 -755.02696584 -1222.96486279 467.93789696 -0.06180540 -912.59003836 454.87231049 2.00625542 29.999977034128 29.999977034128 59.999954068256 -30.069352260895 -2.678355130403 -32.747707391298 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 -530.3413 -530.0988 -530.0780 -530.0673 -529.9853 -529.7339 -30.5286 -30.1676 -30.0460 -30.0058 -29.6938 -29.4027 -16.3268 -15.8856 -15.8386 -15.7640 -15.7198 -15.5886 -13.1104 -12.8300 -12.2885 -12.2116 -12.0458 -11.5839 -10.2424 -10.0219 -9.9795 -9.9746 -9.8503 -9.6910 3.0356 4.3985 4.8453 4.9517 5.5034 6.6472 7.8891 8.1712 8.7005 9.2317 9.6005 9.7076 22.2801 22.8279 23.2747 23.5904 24.2648 24.7975 25.2799 25.6424 25.8623 26.1098 26.8809 27.0907 27.5204 27.8255 28.2395 28.4860 29.1731 30.4438 31.1191 31.4059 31.7006 32.1631 32.4129 33.3673 33.7798 34.0122 34.3151 36.4034 37.5535 39.3832 46.9154 47.5087 48.0797 48.2772 48.2983 48.4677 48.5644 48.5952 48.6540 48.7442 48.7814 48.8508 49.0542 49.2356 49.3337 49.3969 49.5989 50.2674 51.4588 53.3953 53.5328 53.9529 54.1865 55.7914 67.7442 68.1079 68.7331 69.4294 69.8286 70.7452 73.5294 73.6530 74.4307 74.7178 75.3226 75.4608 687.2842 688.9188 692.5198 694.6306 694.7758 696.5180 -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 -0.899714 0.468545 0.471481 0.457340 0.450345 0.458675 -0.914544 0.455967 -0.915734 0.456833 0.459183 0.456419 -0.949020 0.441321 -0.909670 0.458459 -0.911726 0.465841 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 8.8997 0.5315 0.5285 0.5427 0.5497 0.5413 8.9145 0.5440 8.9157 0.5432 0.5408 0.5436 8.9490 0.5587 8.9097 0.5415 8.9117 0.5342 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 -0.8997 0.4685 0.4715 0.4573 0.4503 0.4587 -0.9145 0.4560 -0.9157 0.4568 0.4592 0.4564 -0.9490 0.4413 -0.9097 0.4585 -0.9117 0.4658 1.6858 0.8060 0.7635 0.8129 0.8245 0.7739 1.6277 0.8208 1.6218 0.7754 0.7736 0.8191 1.5891 0.8311 1.6251 0.7743 1.6328 0.8062 1.6858 0.8060 0.7635 0.8129 0.8245 0.7739 1.6277 0.8208 1.6218 0.7754 0.7736 0.8191 1.5891 0.8311 1.6251 0.7743 1.6328 0.8062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6294 0.7606 0.1224 0.1348 0.1729 0.6869 0.1530 0.6732 0.7744 0.6485 0.7746 0.1730 0.7768 0.6618 0.1568 0.6951 0.1356 0.7762 0.6709 0 1 0 2 0 3 0 17 1 6 3 14 4 8 4 12 5 16 6 7 6 10 7 12 8 9 8 11 11 16 12 13 13 14 14 15 16 17 -0.005933589 -457.675990300243 -0.49574 0.00002 -0.49572 2.17306 0.10649 2.27956 0.74872 0.28623 1.03495 2.55210 6.48693