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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0573,.9996,-.6122;1.2892,1.4553,.1442;.2647,1.0934,-1.5407;-1.4487,1.172,-.5021;.1283,-.4046,-.3321;1.805,-1.2918,.7299;-2.5795,-1.5679,-.5559;-1.6354,-1.6669,-.3344;2.1053,1.7282,.7082;1.7367,1.8604,1.5822;-2.6925,-.602,-.6071;2.6584,-.0401,.9097;.1976,-1.4598,-.1825;.5056,-1.7987,-1.0235;-2.466,1.2397,-.3743;-2.5686,1.2583,.5779;2.6826,-1.0049,1.0417; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 280.6764309414 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 2.639e-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 -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0573,.9996,-.6122;1.2892,1.4553,.1442;.2647,1.0934,-1.5407;-1.4487,1.172,-.5021;.1283,-.4046,-.3321;1.805,-1.2918,.7299;-2.5795,-1.5679,-.5559;-1.6354,-1.6669,-.3344;2.1053,1.7282,.7082;1.7367,1.8604,1.5822;-2.6925,-.602,-.6071;2.6584,-.0401,.9097;.1976,-1.4598,-.1825;.5056,-1.7987,-1.0235;-2.466,1.2397,-.3743;-2.5686,1.2583,.5779;2.6826,-1.0049,1.0417; 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 1235 GEPOL Volume 682.6289 GEPOL Surface-area 559.1818 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22587156 280.67643094 -737.90230250 -1200.30159870 462.39929620 -0.12703685 -911.69876240 454.47289084 2.00605752 30.000022824607 30.000022824607 60.000045649214 -30.032409388259 -2.685160829427 -32.717570217686 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4706 -529.3030 -529.2979 -529.0644 -529.0626 -528.6503 -29.6254 -29.3201 -29.1552 -28.9206 -28.8924 -27.5679 -15.3140 -15.2717 -15.0724 -14.9549 -14.8705 -12.9147 -12.0846 -12.0722 -11.9103 -11.5986 -10.9923 -9.4361 -9.3904 -9.2829 -9.2241 -9.1506 -8.4507 -8.4368 3.6354 4.9382 5.1016 5.8988 7.0240 7.0486 8.9477 9.3359 9.4130 10.9762 11.0183 22.3838 23.1381 23.3964 23.8739 23.8999 25.7495 25.9043 26.2922 26.3145 26.8769 27.1926 27.3663 27.9148 28.1063 28.4358 29.0975 29.2363 31.2032 31.8788 32.1873 32.3270 33.5902 33.6733 34.1790 34.6773 35.4441 37.4727 39.3066 39.7489 46.6631 48.4937 48.7906 48.9040 48.9845 49.1977 49.2904 49.4719 49.5688 49.6979 49.7012 49.7663 49.9423 50.3030 50.4834 50.5063 50.5854 50.8851 52.0678 52.3614 53.0447 53.8693 55.0299 55.2630 56.3464 69.1111 69.4431 70.0166 70.2246 70.3721 72.0886 75.0697 75.3970 78.5113 78.6077 79.4498 686.4068 692.4235 694.0318 695.4225 695.6237 698.9693 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.972372 0.448767 0.422482 0.448585 0.457294 0.426932 -0.992394 0.427159 -0.952373 0.437222 0.423858 0.424129 -0.933612 0.441960 -0.951969 0.437134 -0.992804 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9724 0.5512 0.5775 0.5514 0.5427 0.5731 8.9924 0.5728 8.9524 0.5628 0.5761 0.5759 8.9336 0.5580 8.9520 0.5629 8.9928 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 -0.9724 0.4488 0.4225 0.4486 0.4573 0.4269 -0.9924 0.4272 -0.9524 0.4372 0.4239 0.4241 -0.9336 0.4420 -0.9520 0.4371 -0.9928 1.6060 0.8276 0.7991 0.8281 0.8109 0.8470 1.4681 0.8471 1.5613 0.7917 0.8511 0.8513 1.6297 0.7877 1.5616 0.7919 1.4675 1.6060 0.8276 0.7991 0.8281 0.8109 0.8470 1.4681 0.8471 1.5613 0.7917 0.8511 0.8513 1.6297 0.7877 1.5616 0.7919 1.4675 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2346 0.7917 0.2336 0.2744 0.5887 0.5905 0.5219 0.1344 0.7146 0.7137 0.7145 0.1352 0.7917 0.1420 0.1404 0.7129 0.7836 0.7917 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.005543869 -457.183330802900 0.04015 -0.02116 0.01898 0.97033 -0.04401 0.92632 -0.37120 0.09863 -0.27257 0.96578 2.45481 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0607,.9847,-.6191;1.2627,1.5035,.1636;.2692,1.0807,-1.5525;-1.4439,1.2117,-.4715;.1434,-.4211,-.3726;1.8373,-1.3069,.6849;-2.592,-1.5718,-.5539;-1.6377,-1.6861,-.3866;2.1071,1.7295,.6972;1.7748,1.8743,1.5886;-2.6937,-.6023,-.554;2.6349,-.0376,.9555;.1929,-1.4594,-.1766;.5025,-1.8343,-1.0075;-2.4623,1.2452,-.386;-2.6048,1.2662,.5655;2.6889,-1.006,1.0539; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 280.1644261543 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 2.588e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0607,.9847,-.6191;1.2627,1.5035,.1636;.2692,1.0807,-1.5525;-1.4439,1.2117,-.4715;.1434,-.4211,-.3726;1.8373,-1.3069,.6849;-2.592,-1.5718,-.5539;-1.6377,-1.6861,-.3866;2.1071,1.7295,.6972;1.7748,1.8743,1.5886;-2.6937,-.6023,-.554;2.6349,-.0376,.9555;.1929,-1.4594,-.1766;.5025,-1.8343,-1.0075;-2.4623,1.2452,-.386;-2.6048,1.2662,.5655;2.6889,-1.006,1.0539; 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 1248 GEPOL Volume 682.1361 GEPOL Surface-area 559.1873 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22670984 280.16442615 -737.39113600 -1199.37499097 461.98385497 -0.12823947 -911.68686648 454.46015663 2.00608756 30.000013636867 30.000013636867 60.000027273733 -30.029847009334 -2.684676759278 -32.714523768612 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4720 -529.3287 -529.3242 -529.0750 -529.0736 -528.6158 -29.6223 -29.3213 -29.1671 -28.9263 -28.8956 -27.4937 -15.3035 -15.2388 -15.0380 -14.9402 -14.8963 -12.8448 -12.1068 -12.0674 -11.8995 -11.6246 -11.0052 -9.3812 -9.3773 -9.3174 -9.2422 -9.2097 -8.4316 -8.4089 3.6265 4.8887 5.0412 5.8493 7.0181 7.0259 8.9771 9.3737 9.4406 10.8489 11.1910 22.4365 23.0676 23.5517 23.9061 23.9594 25.7294 25.8267 26.2929 26.4724 26.9059 27.1975 27.3324 27.8508 28.1769 28.4108 28.9847 29.3339 31.0250 31.7659 31.9902 32.2162 33.2846 33.4144 34.1625 34.6599 35.3733 36.9263 39.7406 39.9178 46.6000 48.5771 48.7465 48.9199 49.0319 49.2297 49.3149 49.4143 49.5428 49.6932 49.7092 49.7796 50.0241 50.1949 50.4711 50.4882 50.6558 50.9752 51.9834 52.5419 53.1426 53.7676 55.1494 55.2968 56.3901 69.3060 69.6010 69.7715 70.2501 70.4825 71.7478 74.9445 75.4259 77.9669 78.3453 80.0127 686.3782 692.2441 694.1787 695.4633 695.6148 699.1850 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.971022 0.447826 0.420151 0.447738 0.455505 0.426036 -0.992235 0.426581 -0.950149 0.438060 0.422904 0.423501 -0.932492 0.442208 -0.949885 0.437969 -0.992695 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9710 0.5522 0.5798 0.5523 0.5445 0.5740 8.9922 0.5734 8.9501 0.5619 0.5771 0.5765 8.9325 0.5578 8.9499 0.5620 8.9927 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 -0.9710 0.4478 0.4202 0.4477 0.4555 0.4260 -0.9922 0.4266 -0.9501 0.4381 0.4229 0.4235 -0.9325 0.4422 -0.9499 0.4380 -0.9927 1.6073 0.8288 0.8009 0.8294 0.8137 0.8477 1.4674 0.8474 1.5643 0.7908 0.8522 0.8520 1.6286 0.7869 1.5644 0.7910 1.4668 1.6073 0.8288 0.8009 0.8294 0.8137 0.8477 1.4674 0.8474 1.5643 0.7908 0.8522 0.8520 1.6286 0.7869 1.5644 0.7910 1.4668 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.2345 0.7936 0.2336 0.2773 0.5920 0.5936 0.5234 0.1344 0.7155 0.7146 0.7140 0.1350 0.7909 0.1436 0.1423 0.7124 0.7840 0.7909 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.005507067 -457.184454972801 0.04485 -0.02462 0.02023 1.00061 -0.03913 0.96148 -0.34858 0.11162 -0.23696 0.99046 2.51755 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0599,.98,-.6108;1.291,1.4698,.1639;.2684,1.0885,-1.5454;-1.4591,1.1862,-.4844;.1469,-.4373,-.3974;1.8509,-1.3039,.6735;-2.6002,-1.566,-.5486;-1.6431,-1.6886,-.4042;2.1071,1.753,.7016;1.7664,1.8861,1.5919;-2.6895,-.5948,-.5325;2.62,-.0275,.9754;.1965,-1.4667,-.1859;.504,-1.8572,-1.0128;-2.4678,1.2656,-.3823;-2.6047,1.2803,.5705;2.6935,-.9974,1.0566; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 279.5915883939 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 2.586e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.010 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0599,.98,-.6108;1.291,1.4698,.1639;.2684,1.0885,-1.5454;-1.4591,1.1862,-.4844;.1469,-.4373,-.3974;1.8509,-1.3039,.6735;-2.6002,-1.566,-.5486;-1.6431,-1.6886,-.4042;2.1071,1.753,.7016;1.7664,1.8861,1.5919;-2.6895,-.5948,-.5325;2.62,-.0275,.9754;.1965,-1.4667,-.1859;.504,-1.8572,-1.0128;-2.4678,1.2656,-.3823;-2.6047,1.2803,.5705;2.6935,-.9974,1.0566; 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 1245 GEPOL Volume 683.8706 GEPOL Surface-area 561.6770 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22678093 279.59158839 -736.81836932 -1198.18257130 461.36420197 -0.12860801 -911.68595822 454.45917729 2.00608988 30.000009041908 30.000009041908 60.000018083816 -30.029418672757 -2.684122685571 -32.713541358328 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4788 -529.3421 -529.3373 -529.1063 -529.1046 -528.5647 -29.6287 -29.3491 -29.1923 -28.9576 -28.9157 -27.4336 -15.3554 -15.2383 -15.0317 -14.9878 -14.8912 -12.7888 -12.0978 -12.0412 -11.9322 -11.6323 -11.0227 -9.4018 -9.3888 -9.3336 -9.2690 -9.2447 -8.3990 -8.3866 3.6100 4.8662 5.0145 5.8352 6.9721 6.9817 8.9357 9.3832 9.4032 10.9569 11.2467 22.5111 23.1583 23.5067 23.9069 24.0023 25.8526 25.9104 26.3222 26.4736 26.9337 27.2027 27.3209 27.8167 28.2323 28.2658 28.9607 29.3023 30.9516 31.7465 31.9068 32.3731 33.3290 33.3502 34.1714 34.5909 35.3052 37.1549 39.7500 40.0793 46.5362 48.5529 48.7059 48.9169 49.0247 49.2837 49.3103 49.3955 49.4983 49.6864 49.7021 49.8172 50.1163 50.2359 50.4458 50.4569 50.6263 50.9551 51.9938 52.5070 53.2119 53.7990 55.1112 55.2573 56.5456 69.2965 69.5514 69.5974 70.1479 70.5909 71.7837 74.7583 75.2744 78.4643 78.5603 79.8724 686.3261 692.3814 694.1381 695.5201 695.7025 699.2010 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.972673 0.447159 0.417935 0.447030 0.454979 0.426003 -0.989848 0.426527 -0.950131 0.438799 0.422302 0.422959 -0.932021 0.442410 -0.949738 0.438668 -0.990360 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9727 0.5528 0.5821 0.5530 0.5450 0.5740 8.9898 0.5735 8.9501 0.5612 0.5777 0.5770 8.9320 0.5576 8.9497 0.5613 8.9904 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 -0.9727 0.4472 0.4179 0.4470 0.4550 0.4260 -0.9898 0.4265 -0.9501 0.4388 0.4223 0.4230 -0.9320 0.4424 -0.9497 0.4387 -0.9904 1.6052 0.8319 0.8025 0.8322 0.8148 0.8474 1.4699 0.8470 1.5630 0.7904 0.8523 0.8519 1.6275 0.7868 1.5634 0.7906 1.4691 1.6052 0.8319 0.8025 0.8322 0.8148 0.8474 1.4699 0.8470 1.5630 0.7904 0.8523 0.8519 1.6275 0.7868 1.5634 0.7906 1.4691 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2342 0.7956 0.2334 0.2763 0.5938 0.5953 0.5262 0.1332 0.7167 0.7159 0.7152 0.1336 0.7905 0.1424 0.1413 0.7137 0.7842 0.7905 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.005493851 -457.184770129783 0.05997 -0.02769 0.03228 0.89026 -0.05131 0.83895 -0.38448 0.13004 -0.25445 0.87728 2.22988 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0612,.968,-.6131;1.2873,1.4799,.1737;.2688,1.0919,-1.5458;-1.4636,1.188,-.4787;.1553,-.4572,-.403;1.847,-1.2957,.6832;-2.6009,-1.5644,-.5464;-1.648,-1.6799,-.3904;2.1075,1.7516,.7078;1.7727,1.9031,1.5969;-2.6914,-.5952,-.539;2.624,-.028,.9679;.2037,-1.4865,-.2047;.5092,-1.8729,-1.0322;-2.4711,1.2653,-.3795;-2.613,1.2972,.5716;2.6914,-.995,1.0607; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 279.3052733544 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 2.607e-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 -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0612,.968,-.6131;1.2873,1.4799,.1737;.2688,1.0919,-1.5458;-1.4636,1.188,-.4787;.1553,-.4572,-.403;1.847,-1.2957,.6832;-2.6009,-1.5644,-.5464;-1.648,-1.6799,-.3904;2.1075,1.7516,.7078;1.7727,1.9031,1.5969;-2.6914,-.5952,-.539;2.624,-.028,.9679;.2037,-1.4865,-.2047;.5092,-1.8729,-1.0322;-2.4711,1.2653,-.3795;-2.613,1.2972,.5716;2.6914,-.995,1.0607; 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 1249 GEPOL Volume 684.3706 GEPOL Surface-area 562.2050 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22686012 279.30527335 -736.53213347 -1197.62569048 461.09355701 -0.12817520 -911.69789719 454.47103707 2.00606380 29.999999290145 29.999999290145 59.999998580291 -30.031489269714 -2.683950814899 -32.715440084613 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4687 -529.3419 -529.3404 -529.0958 -529.0933 -528.5338 -29.6342 -29.3702 -29.2062 -28.9846 -28.9425 -27.3972 -15.3606 -15.2688 -15.0455 -15.0144 -14.9048 -12.7642 -12.0799 -12.0486 -11.9079 -11.6548 -11.0234 -9.4152 -9.4078 -9.3468 -9.2733 -9.2382 -8.3785 -8.3678 3.6205 4.8707 5.0181 5.8476 6.9717 6.9842 8.9522 9.3825 9.4186 10.8951 11.2418 22.6074 23.1836 23.5683 23.8785 24.0369 25.8938 25.9257 26.3365 26.4475 26.9235 27.1768 27.3752 27.8133 28.2271 28.2992 28.9919 29.2966 30.9106 31.7594 31.9131 32.3647 33.2453 33.3875 34.1946 34.5978 35.3229 36.9903 39.6941 39.9679 46.5009 48.5238 48.6821 48.9096 49.0266 49.2607 49.2871 49.4043 49.4928 49.6786 49.6910 49.8075 50.1235 50.2335 50.4248 50.4399 50.6569 50.9577 52.0429 52.5204 53.2398 53.9202 55.1280 55.2700 56.5582 69.3222 69.6795 69.7150 70.1952 70.5635 71.7466 74.8512 75.3409 78.2694 78.3040 79.8227 686.3052 692.3624 694.1627 695.4774 695.6313 699.1065 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.973348 0.446334 0.416681 0.446139 0.454328 0.425720 -0.989074 0.426242 -0.949262 0.439234 0.422631 0.423376 -0.931700 0.442625 -0.949202 0.438990 -0.989714 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9733 0.5537 0.5833 0.5539 0.5457 0.5743 8.9891 0.5738 8.9493 0.5608 0.5774 0.5766 8.9317 0.5574 8.9492 0.5610 8.9897 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 -0.9733 0.4463 0.4167 0.4461 0.4543 0.4257 -0.9891 0.4262 -0.9493 0.4392 0.4226 0.4234 -0.9317 0.4426 -0.9492 0.4390 -0.9897 1.6047 0.8331 0.8033 0.8336 0.8164 0.8477 1.4710 0.8474 1.5639 0.7901 0.8521 0.8517 1.6268 0.7868 1.5637 0.7904 1.4702 1.6047 0.8331 0.8033 0.8336 0.8164 0.8477 1.4710 0.8474 1.5639 0.7901 0.8521 0.8517 1.6268 0.7868 1.5637 0.7904 1.4702 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.2339 0.7964 0.2335 0.2756 0.5957 0.5967 0.5285 0.1322 0.7181 0.7172 0.7158 0.1328 0.7902 0.1421 0.1406 0.7140 0.7842 0.7904 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.005478296 -457.185007171156 0.05338 -0.02676 0.02662 0.96061 -0.06130 0.89930 -0.37056 0.13791 -0.23266 0.92929 2.36207 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0638,.9556,-.6167;1.2894,1.4849,.1816;.2695,1.0946,-1.5464;-1.4671,1.1966,-.4699;.1566,-.4819,-.415;1.8568,-1.298,.6774;-2.6105,-1.5615,-.5272;-1.6514,-1.6837,-.4021;2.1082,1.7559,.7144;1.7746,1.9265,1.5998;-2.6933,-.5925,-.5313;2.62,-.0233,.9785;.2144,-1.5092,-.2269;.516,-1.8938,-1.055;-2.4739,1.2686,-.3777;-2.6241,1.3209,.5709;2.691,-.9895,1.0741; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 278.6583128358 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 2.646e-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 0.018 sec Total time needed 0.023 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0638,.9556,-.6167;1.2894,1.4849,.1816;.2695,1.0946,-1.5464;-1.4671,1.1966,-.4699;.1566,-.4819,-.415;1.8568,-1.298,.6774;-2.6105,-1.5615,-.5272;-1.6514,-1.6837,-.4021;2.1082,1.7559,.7144;1.7746,1.9265,1.5998;-2.6933,-.5925,-.5313;2.62,-.0233,.9785;.2144,-1.5092,-.2269;.516,-1.8938,-1.055;-2.4739,1.2686,-.3777;-2.6241,1.3209,.5709;2.691,-.9895,1.0741; 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 1252 GEPOL Volume 685.5928 GEPOL Surface-area 563.5541 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22673080 278.65831284 -735.88504364 -1196.36669047 460.48164683 -0.12822989 -911.69402733 454.46729653 2.00607180 29.999987871068 29.999987871068 59.999975742136 -30.030965623909 -2.683411585254 -32.714377209163 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4754 -529.3526 -529.3515 -529.1238 -529.1143 -528.4896 -29.6304 -29.3812 -29.2245 -28.9945 -28.9505 -27.3565 -15.3677 -15.3058 -15.0500 -15.0442 -14.9099 -12.7344 -12.0565 -12.0448 -11.8832 -11.6620 -11.0284 -9.4223 -9.4187 -9.3629 -9.2791 -9.2568 -8.3531 -8.3453 3.6170 4.8669 5.0027 5.8571 6.9326 6.9596 8.9320 9.3702 9.3834 10.8218 11.2036 22.6961 23.2133 23.6109 23.8889 24.1277 25.9277 25.9466 26.3377 26.4741 26.9206 27.1667 27.3542 27.7385 28.2071 28.2884 28.9468 29.3195 30.8401 31.7320 31.8421 32.3707 33.0841 33.4294 34.2076 34.5990 35.3016 36.7969 39.6019 40.0214 46.4371 48.5182 48.6684 48.9140 49.0302 49.2513 49.2606 49.4012 49.4835 49.6692 49.6798 49.8097 50.1331 50.2283 50.4181 50.4328 50.6855 50.9601 52.0599 52.5168 53.2643 53.9471 55.1311 55.2464 56.5596 69.2685 69.6424 69.7259 70.2348 70.5934 71.7377 74.7624 75.2562 77.9927 78.0574 79.6868 686.2551 692.2545 694.1161 695.4055 695.4937 698.9749 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.974236 0.445181 0.415201 0.445123 0.453273 0.425552 -0.988503 0.425884 -0.948358 0.439907 0.423307 0.423964 -0.931333 0.443302 -0.948418 0.439542 -0.989386 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9742 0.5548 0.5848 0.5549 0.5467 0.5744 8.9885 0.5741 8.9484 0.5601 0.5767 0.5760 8.9313 0.5567 8.9484 0.5605 8.9894 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 -0.9742 0.4452 0.4152 0.4451 0.4533 0.4256 -0.9885 0.4259 -0.9484 0.4399 0.4233 0.4240 -0.9313 0.4433 -0.9484 0.4395 -0.9894 1.6042 0.8350 0.8043 0.8351 0.8189 0.8474 1.4715 0.8471 1.5648 0.7896 0.8515 0.8512 1.6260 0.7864 1.5644 0.7900 1.4704 1.6042 0.8350 0.8043 0.8351 0.8189 0.8474 1.4715 0.8471 1.5648 0.7896 0.8515 0.8512 1.6260 0.7864 1.5644 0.7900 1.4704 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2340 0.7974 0.2335 0.2745 0.5976 0.5985 0.5320 0.1306 0.7193 0.7185 0.7155 0.1312 0.7898 0.1419 0.1403 0.7136 0.7838 0.7901 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.005450385 -457.185118324676 0.05034 -0.02762 0.02272 1.00577 -0.07184 0.93394 -0.40726 0.14703 -0.26023 0.96978 2.46498 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0641,.9467,-.6184;1.2891,1.4889,.1883;.2698,1.0971,-1.5451;-1.4722,1.1946,-.4695;.1712,-.5017,-.4274;1.8623,-1.3004,.6773;-2.6106,-1.5603,-.5375;-1.6576,-1.6836,-.396;2.1079,1.7588,.7188;1.775,1.9497,1.6005;-2.704,-.5898,-.5033;2.6133,-.019,.9989;.2218,-1.5279,-.2488;.5216,-1.9128,-1.0771;-2.4769,1.2743,-.3767;-2.628,1.3435,.5703;2.6932,-.9881,1.0747; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 278.1411460628 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 2.679e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.011 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0641,.9467,-.6184;1.2891,1.4889,.1883;.2698,1.0971,-1.5451;-1.4722,1.1946,-.4695;.1712,-.5017,-.4274;1.8623,-1.3004,.6773;-2.6106,-1.5603,-.5375;-1.6576,-1.6836,-.396;2.1079,1.7588,.7188;1.775,1.9497,1.6005;-2.704,-.5898,-.5033;2.6133,-.019,.9989;.2218,-1.5279,-.2488;.5216,-1.9128,-1.0771;-2.4769,1.2743,-.3767;-2.628,1.3435,.5703;2.6932,-.9881,1.0747; 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 1256 GEPOL Volume 686.7339 GEPOL Surface-area 564.8680 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22652602 278.14114606 -735.36767208 -1195.36493274 459.99726066 -0.12830872 -911.69266667 454.46614065 2.00607391 29.999990456575 29.999990456575 59.999980913150 -30.030835333932 -2.682982727971 -32.713818061903 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4836 -529.3686 -529.3624 -529.1296 -529.1244 -528.4522 -29.6264 -29.3896 -29.2382 -29.0047 -28.9558 -27.3246 -15.3762 -15.3278 -15.0699 -15.0659 -14.9292 -12.7085 -12.0443 -12.0270 -11.8639 -11.6571 -11.0343 -9.4428 -9.4153 -9.3720 -9.2937 -9.2597 -8.3346 -8.3244 3.6172 4.8512 4.9910 5.8634 6.9009 6.9401 8.9228 9.3418 9.3668 10.7736 11.1752 22.7957 23.2192 23.6342 23.9261 24.1883 25.9406 25.9789 26.3966 26.4277 26.9503 27.1121 27.3644 27.7009 28.1985 28.2629 28.9016 29.3104 30.7488 31.7176 31.7825 32.3768 32.9953 33.4611 34.1924 34.5917 35.2785 36.7054 39.5817 39.9452 46.3875 48.5012 48.6612 48.9294 49.0189 49.2370 49.2712 49.4012 49.4623 49.6573 49.6687 49.8059 50.1471 50.2196 50.4210 50.4316 50.7014 50.9616 52.0931 52.4977 53.2781 54.0193 55.1211 55.2202 56.5668 69.2607 69.5917 69.7014 70.2284 70.5906 71.7567 74.7307 75.1951 77.8566 77.9158 79.5104 686.2171 692.1791 694.0399 695.3377 695.4042 698.8869 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.974850 0.444391 0.414061 0.444117 0.452324 0.425541 -0.987685 0.425937 -0.947782 0.440547 0.423569 0.424447 -0.931525 0.443702 -0.948141 0.440122 -0.988775 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9749 0.5556 0.5859 0.5559 0.5477 0.5745 8.9877 0.5741 8.9478 0.5595 0.5764 0.5756 8.9315 0.5563 8.9481 0.5599 8.9888 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 -0.9749 0.4444 0.4141 0.4441 0.4523 0.4255 -0.9877 0.4259 -0.9478 0.4405 0.4236 0.4244 -0.9315 0.4437 -0.9481 0.4401 -0.9888 1.6039 0.8363 0.8050 0.8368 0.8209 0.8471 1.4721 0.8471 1.5655 0.7891 0.8510 0.8507 1.6243 0.7862 1.5644 0.7894 1.4708 1.6039 0.8363 0.8050 0.8368 0.8209 0.8471 1.4721 0.8471 1.5655 0.7891 0.8510 0.8507 1.6243 0.7862 1.5644 0.7894 1.4708 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.2341 0.7981 0.2341 0.2733 0.5989 0.5995 0.5353 0.1287 0.7207 0.7199 0.7153 0.1294 0.7894 0.1419 0.1400 0.7130 0.7837 0.7897 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.005426460 -457.185134871945 0.03482 -0.02659 0.00823 1.04467 -0.08051 0.96416 -0.34047 0.15385 -0.18662 0.98209 2.49628 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.063,.95,-.6163;1.2882,1.4866,.1878;.2694,1.0985,-1.5432;-1.4717,1.1912,-.4716;.171,-.4983,-.4297;1.8625,-1.3029,.6783;-2.6138,-1.5585,-.5215;-1.6573,-1.6876,-.3989;2.107,1.7571,.7191;1.7719,1.9478,1.5999;-2.6965,-.5887,-.5149;2.6135,-.0204,.9911;.2217,-1.5241,-.2488;.5222,-1.9087,-1.0777;-2.4766,1.2738,-.3764;-2.6244,1.3417,.571;2.69,-.9873,1.0807; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 278.2582623242 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 2.676e-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 -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.063,.95,-.6163;1.2882,1.4866,.1878;.2694,1.0985,-1.5432;-1.4717,1.1912,-.4716;.171,-.4983,-.4297;1.8625,-1.3029,.6783;-2.6138,-1.5585,-.5215;-1.6573,-1.6876,-.3989;2.107,1.7571,.7191;1.7719,1.9478,1.5999;-2.6965,-.5887,-.5149;2.6135,-.0204,.9911;.2217,-1.5241,-.2488;.5222,-1.9087,-1.0777;-2.4766,1.2738,-.3764;-2.6244,1.3417,.571;2.69,-.9873,1.0807; 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 1255 GEPOL Volume 686.5685 GEPOL Surface-area 564.6422 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22661088 278.25826232 -735.48487321 -1195.59263567 460.10776247 -0.12828014 -911.69819726 454.47158637 2.00606204 29.999992647229 29.999992647229 59.999985294457 -30.031429121375 -2.683108003413 -32.714537124788 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4983 -529.3710 -529.3630 -529.1278 -529.1181 -528.4515 -29.6296 -29.3908 -29.2376 -29.0045 -28.9592 -27.3310 -15.3752 -15.3197 -15.0697 -15.0627 -14.9319 -12.7145 -12.0502 -12.0341 -11.8699 -11.6552 -11.0348 -9.4395 -9.4228 -9.3706 -9.2876 -9.2627 -8.3371 -8.3284 3.6163 4.8622 4.9892 5.8663 6.9042 6.9388 8.9266 9.3577 9.3679 10.8077 11.1737 22.7695 23.2280 23.6210 23.9173 24.1818 25.9440 25.9822 26.3661 26.4470 26.9415 27.1392 27.3428 27.6942 28.2017 28.2674 28.9257 29.3180 30.7862 31.7090 31.7900 32.3904 33.0037 33.4339 34.1985 34.5950 35.2865 36.7531 39.5580 39.9692 46.3995 48.4993 48.6629 48.9247 49.0205 49.2342 49.2626 49.4036 49.4719 49.6545 49.6642 49.8084 50.1493 50.2279 50.4186 50.4326 50.6943 50.9612 52.1068 52.4988 53.2884 53.9908 55.1236 55.2280 56.5656 69.2419 69.6039 69.7231 70.2460 70.5984 71.7699 74.7573 75.2305 77.9270 77.9854 79.4966 686.2243 692.1992 694.0761 695.3588 695.4176 698.9123 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.974529 0.444616 0.414270 0.444393 0.452359 0.425567 -0.987761 0.425920 -0.948128 0.440395 0.423583 0.424455 -0.931520 0.443754 -0.948538 0.439935 -0.988772 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9745 0.5554 0.5857 0.5556 0.5476 0.5744 8.9878 0.5741 8.9481 0.5596 0.5764 0.5755 8.9315 0.5562 8.9485 0.5601 8.9888 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 -0.9745 0.4446 0.4143 0.4444 0.4524 0.4256 -0.9878 0.4259 -0.9481 0.4404 0.4236 0.4245 -0.9315 0.4438 -0.9485 0.4399 -0.9888 1.6042 0.8359 0.8048 0.8363 0.8207 0.8470 1.4721 0.8469 1.5651 0.7892 0.8513 0.8509 1.6245 0.7861 1.5639 0.7897 1.4709 1.6042 0.8359 0.8048 0.8363 0.8207 0.8470 1.4721 0.8469 1.5651 0.7892 0.8513 0.8509 1.6245 0.7861 1.5639 0.7897 1.4709 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.2344 0.7980 0.2345 0.2731 0.5982 0.5986 0.5355 0.1285 0.7209 0.7200 0.7151 0.1293 0.7896 0.1421 0.1403 0.7129 0.7837 0.7899 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.005430887 -457.185184708066 0.05456 -0.02550 0.02905 1.02714 -0.08176 0.94538 -0.39964 0.15218 -0.24746 0.97766 2.48502 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0636,.9496,-.6146;1.2899,1.4798,.1871;.2691,1.1021,-1.5414;-1.4684,1.1933,-.4683;.1638,-.5024,-.4368;1.8652,-1.3055,.6788;-2.6138,-1.5587,-.5154;-1.657,-1.6897,-.3989;2.1062,1.7556,.7202;1.7663,1.9544,1.5973;-2.6964,-.5889,-.5082;2.6105,-.0198,.9951;.2263,-1.5267,-.2556;.5251,-1.9078,-1.0869;-2.4746,1.271,-.3778;-2.6248,1.3505,.5689;2.689,-.9865,1.0852; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 278.2652883909 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 2.677e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 sec Total time needed 0.011 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0636,.9496,-.6146;1.2899,1.4798,.1871;.2691,1.1021,-1.5414;-1.4684,1.1933,-.4683;.1638,-.5024,-.4368;1.8652,-1.3055,.6788;-2.6138,-1.5587,-.5154;-1.657,-1.6897,-.3989;2.1062,1.7556,.7202;1.7663,1.9544,1.5973;-2.6964,-.5889,-.5082;2.6105,-.0198,.9951;.2263,-1.5267,-.2556;.5251,-1.9078,-1.0869;-2.4746,1.271,-.3778;-2.6248,1.3505,.5689;2.689,-.9865,1.0852; 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 1252 GEPOL Volume 686.7628 GEPOL Surface-area 564.7243 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22662101 278.26528839 -735.49190940 -1195.61640952 460.12450012 -0.12835339 -911.69814224 454.47152123 2.00606221 29.999987827641 29.999987827641 59.999975655282 -30.031453204875 -2.683129787421 -32.714582992297 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.5017 -529.3657 -529.3602 -529.1277 -529.1174 -528.4513 -29.6288 -29.3877 -29.2353 -29.0018 -28.9614 -27.3293 -15.3701 -15.3194 -15.0757 -15.0548 -14.9372 -12.7150 -12.0466 -12.0401 -11.8640 -11.6537 -11.0323 -9.4402 -9.4192 -9.3671 -9.2880 -9.2638 -8.3347 -8.3298 3.6170 4.8645 4.9851 5.8653 6.8994 6.9359 8.9324 9.3603 9.3724 10.8265 11.1721 22.7742 23.2250 23.6113 23.9209 24.1923 25.9441 25.9868 26.3651 26.4502 26.9433 27.1354 27.3348 27.6811 28.2058 28.2710 28.9252 29.3262 30.7872 31.7030 31.7875 32.3924 32.9816 33.4303 34.1836 34.5957 35.2903 36.7688 39.5479 39.9578 46.4009 48.4964 48.6660 48.9260 49.0237 49.2361 49.2560 49.4094 49.4786 49.6509 49.6605 49.8065 50.1522 50.2383 50.4208 50.4334 50.6966 50.9595 52.1253 52.4978 53.2960 53.9939 55.1217 55.2282 56.5643 69.2337 69.6033 69.7288 70.2526 70.5985 71.7666 74.7758 75.2474 77.9866 77.9985 79.4712 686.2257 692.1991 694.0861 695.3667 695.4236 698.9235 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.974375 0.444632 0.414284 0.444547 0.452308 0.425563 -0.987790 0.425841 -0.948346 0.440276 0.423831 0.424614 -0.931490 0.443768 -0.948495 0.439825 -0.988993 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9744 0.5554 0.5857 0.5555 0.5477 0.5744 8.9878 0.5742 8.9483 0.5597 0.5762 0.5754 8.9315 0.5562 8.9485 0.5602 8.9890 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 -0.9744 0.4446 0.4143 0.4445 0.4523 0.4256 -0.9878 0.4258 -0.9483 0.4403 0.4238 0.4246 -0.9315 0.4438 -0.9485 0.4398 -0.9890 1.6044 0.8358 0.8048 0.8359 0.8209 0.8470 1.4720 0.8469 1.5648 0.7893 0.8512 0.8508 1.6243 0.7862 1.5642 0.7897 1.4706 1.6044 0.8358 0.8048 0.8359 0.8209 0.8470 1.4720 0.8469 1.5648 0.7893 0.8512 0.8508 1.6243 0.7862 1.5642 0.7897 1.4706 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.2351 0.7980 0.2347 0.2724 0.5973 0.5981 0.5365 0.1282 0.7212 0.7206 0.7145 0.1287 0.7897 0.1424 0.1408 0.7125 0.7838 0.7900 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.005428666 -457.185201444374 0.04165 -0.02657 0.01508 1.04311 -0.08291 0.96020 -0.41193 0.15021 -0.26173 0.99534 2.52996 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 O H H H H H O H O H H H O H O H O 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 95.9964 AuxInfo=1/0/N:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0636,.9496,-.6146;1.2899,1.4798,.1871;.2691,1.1021,-1.5414;-1.4684,1.1933,-.4683;.1638,-.5024,-.4368;1.8652,-1.3055,.6788;-2.6138,-1.5587,-.5154;-1.657,-1.6897,-.3989;2.1062,1.7556,.7202;1.7663,1.9544,1.5973;-2.6964,-.5889,-.5082;2.6105,-.0198,.9951;.2263,-1.5267,-.2556;.5251,-1.9078,-1.0869;-2.4746,1.271,-.3778;-2.6248,1.3505,.5689;2.689,-.9865,1.0852; 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 415 RIJ-ON(X) (HFX calculated with O(N)) on functions 415 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge -1 Mult 1 NEL 60 Dim 112 ENuc 278.2652883909 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 2.677e-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 0.007 sec Total time needed 0.012 sec -1 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:9;15;13;17;7;1/CRV:;;;;;1.1/rA:17nO1HHHHHOHOHHHOHOHO/rB:;s1;;;;;s7;s2;s9;s7;;s5;s13;s4;s15;s6s12;/rC:.0636,.9496,-.6146;1.2899,1.4798,.1871;.2691,1.1021,-1.5414;-1.4684,1.1933,-.4683;.1638,-.5024,-.4368;1.8652,-1.3055,.6788;-2.6138,-1.5587,-.5154;-1.657,-1.6897,-.3989;2.1062,1.7556,.7202;1.7663,1.9544,1.5973;-2.6964,-.5889,-.5082;2.6105,-.0198,.9951;.2263,-1.5267,-.2556;.5251,-1.9078,-1.0869;-2.4746,1.271,-.3778;-2.6248,1.3505,.5689;2.689,-.9865,1.0852; 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 1252 GEPOL Volume 686.7628 GEPOL Surface-area 564.7243 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22662545 278.26528839 -735.49191384 -1195.61652403 460.12461018 -0.12835258 -911.69837801 454.47175256 2.00606170 29.999987831060 29.999987831060 59.999975662121 -30.031460270712 -2.683129685276 -32.714589955988 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -529.4990 -529.3675 -529.3654 -529.1264 -529.1150 -528.4535 -29.6287 -29.3883 -29.2357 -29.0019 -28.9608 -27.3303 -15.3711 -15.3186 -15.0753 -15.0557 -14.9369 -12.7157 -12.0463 -12.0401 -11.8645 -11.6533 -11.0331 -9.4400 -9.4202 -9.3678 -9.2875 -9.2629 -8.3358 -8.3303 3.6169 4.8638 4.9850 5.8648 6.8997 6.9362 8.9327 9.3607 9.3718 10.8257 11.1722 22.7743 23.2248 23.6111 23.9209 24.1923 25.9432 25.9863 26.3652 26.4504 26.9432 27.1357 27.3350 27.6814 28.2056 28.2708 28.9249 29.3261 30.7871 31.7025 31.7876 32.3919 32.9818 33.4305 34.1826 34.5953 35.2899 36.7680 39.5482 39.9581 46.4006 48.4968 48.6660 48.9262 49.0229 49.2361 49.2559 49.4093 49.4778 49.6513 49.6611 49.8063 50.1512 50.2375 50.4213 50.4340 50.6958 50.9590 52.1250 52.4974 53.2957 53.9940 55.1213 55.2284 56.5644 69.2338 69.6036 69.7283 70.2518 70.5989 71.7659 74.7762 75.2479 77.9851 77.9981 79.4715 686.2249 692.1987 694.0866 695.3663 695.4236 698.9223 -1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O -0.974418 0.444664 0.414290 0.444577 0.452302 0.425548 -0.987776 0.425832 -0.948381 0.440279 0.423844 0.424603 -0.931426 0.443743 -0.948560 0.439844 -0.988964 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 O H H H H H O H O H H H O H O H O 8.9744 0.5553 0.5857 0.5554 0.5477 0.5745 8.9878 0.5742 8.9484 0.5597 0.5762 0.5754 8.9314 0.5563 8.9486 0.5602 8.9890 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 -0.9744 0.4447 0.4143 0.4446 0.4523 0.4255 -0.9878 0.4258 -0.9484 0.4403 0.4238 0.4246 -0.9314 0.4437 -0.9486 0.4398 -0.9890 1.6044 0.8358 0.8048 0.8359 0.8209 0.8470 1.4720 0.8469 1.5647 0.7893 0.8512 0.8509 1.6243 0.7862 1.5641 0.7897 1.4707 1.6044 0.8358 0.8048 0.8359 0.8209 0.8470 1.4720 0.8469 1.5647 0.7893 0.8512 0.8509 1.6243 0.7862 1.5641 0.7897 1.4707 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2351 0.7980 0.2347 0.2723 0.5973 0.5980 0.5366 0.1282 0.7213 0.7206 0.7145 0.1286 0.7897 0.1424 0.1408 0.7125 0.7838 0.7900 0 1 0 2 0 3 0 4 1 8 3 14 4 12 5 12 5 16 6 7 6 10 7 12 8 9 8 11 10 14 11 16 12 13 14 15 -0.005428666 -457.185205890824 0.04165 -0.02656 0.01508 1.04311 -0.08318 0.95993 -0.41193 0.15036 -0.26157 0.99504 2.52919