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:.8028,.6418,-.8434;.5003,1.6036,.5185;1.3718,1.158,-1.4211;-.8331,.7688,-.997;.476,-.8396,-1.6252;1.4975,-.2632,.2356;-1.0069,-1.3324,1.2685;-1.3221,-.7201,.5967;.2392,2.0886,1.344;-.2211,1.4147,1.8531;-.0342,-1.2434,1.2256;1.9013,-.2595,1.7371;.2316,-1.7319,-1.9749;-.2144,-2.1386,-1.2296;-1.831,.7864,-.9553;-2.0065,1.4305,-.2612;1.7763,-.8645,.9993; 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 293.2429289518 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 3.081e-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:.8028,.6418,-.8434;.5003,1.6036,.5185;1.3718,1.158,-1.4211;-.8331,.7688,-.997;.476,-.8396,-1.6252;1.4975,-.2632,.2356;-1.0069,-1.3324,1.2685;-1.3221,-.7201,.5967;.2392,2.0886,1.344;-.2211,1.4147,1.8531;-.0342,-1.2434,1.2256;1.9013,-.2595,1.7371;.2316,-1.7319,-1.9749;-.2144,-2.1386,-1.2296;-1.831,.7864,-.9553;-2.0065,1.4305,-.2612;1.7763,-.8645,.9993; 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 1280 GEPOL Volume 703.4291 GEPOL Surface-area 595.6651 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22100278 293.24292895 -750.46393173 -1225.31521361 474.85128188 -0.12934187 -911.67216531 454.45116253 2.00609491 29.999943919997 29.999943919997 59.999887839994 -30.024705201528 -2.677709354731 -32.702414556259 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 -529.5082 -529.4774 -529.4365 -529.3036 -529.2128 -528.4433 -29.7012 -29.3682 -29.2915 -29.2317 -29.1540 -27.2333 -15.4414 -15.3554 -15.2293 -15.1742 -14.8265 -12.8514 -12.1153 -11.9320 -11.8523 -11.4644 -11.0197 -9.5833 -9.5190 -9.4686 -9.4001 -9.3668 -8.3742 -8.3390 3.0167 4.9876 4.9999 5.4339 6.4108 6.9886 8.5138 8.6624 9.6759 10.0725 10.3990 22.9182 23.1081 23.3852 23.8257 23.9660 25.2544 25.5234 25.7024 26.3118 26.7938 26.8924 26.9612 27.3718 27.9309 28.0414 28.5497 29.2887 30.6003 31.5045 31.6869 33.3036 33.7862 33.9715 35.0492 35.4036 35.5324 37.1590 37.6909 39.9054 46.9211 48.0300 48.3288 48.6383 48.7309 49.0593 49.2867 49.3503 49.4306 49.5460 49.6447 49.7186 49.9875 50.1088 50.2550 50.4191 50.6368 50.7793 51.5334 51.7456 53.5948 54.5568 54.7177 55.8004 58.5604 68.3397 68.9619 69.4155 69.7610 70.0267 72.0495 74.2434 74.8823 76.3057 77.0852 77.6574 686.4025 691.0314 693.1877 693.4537 694.8010 698.4935 -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 -0.960225 0.432559 0.412679 0.443012 0.435264 0.446069 -0.957058 0.420512 -0.967038 0.429810 0.432790 0.439173 -0.971833 0.426154 -0.952683 0.434929 -0.944117 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 8.9602 0.5674 0.5873 0.5570 0.5647 0.5539 8.9571 0.5795 8.9670 0.5702 0.5672 0.5608 8.9718 0.5738 8.9527 0.5651 8.9441 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 -0.9602 0.4326 0.4127 0.4430 0.4353 0.4461 -0.9571 0.4205 -0.9670 0.4298 0.4328 0.4392 -0.9718 0.4262 -0.9527 0.4349 -0.9441 1.6481 0.8545 0.8087 0.8410 0.8489 0.8357 1.5170 0.8437 1.4987 0.8072 0.8447 0.7955 1.4860 0.8131 1.5424 0.8010 1.5744 1.6481 0.8545 0.8087 0.8410 0.8489 0.8357 1.5170 0.8437 1.4987 0.8072 0.8447 0.7955 1.4860 0.8131 1.5424 0.8010 1.5744 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1878 0.7970 0.1934 0.1832 0.2195 0.6519 0.6311 0.6585 0.5996 0.7503 0.6995 0.7923 0.1467 0.7854 0.7919 0.7888 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 8 9 10 16 11 16 12 13 14 15 -0.006340386 -457.182739860577 0.61083 -0.16749 0.44334 1.40023 -0.18870 1.21153 0.78063 0.24918 1.02980 1.65071 4.19578 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:.8029,.6407,-.8446;.4688,1.6252,.4986;1.3712,1.1549,-1.4245;-.8249,.7809,-.9953;.4892,-.8427,-1.6269;1.4983,-.2628,.236;-1.0114,-1.3353,1.2735;-1.3354,-.7265,.5985;.2664,2.0832,1.3579;-.2256,1.4153,1.8451;-.0415,-1.2339,1.2326;1.8985,-.2633,1.7365;.2382,-1.7323,-1.98;-.2179,-2.1383,-1.2382;-1.8206,.772,-.937;-2.0055,1.4285,-.2588;1.7768,-.8661,.997; 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 293.2706680433 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 3.069e-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:.8029,.6407,-.8446;.4688,1.6252,.4986;1.3712,1.1549,-1.4245;-.8249,.7809,-.9953;.4892,-.8427,-1.6269;1.4983,-.2628,.236;-1.0114,-1.3353,1.2735;-1.3354,-.7265,.5985;.2664,2.0832,1.3579;-.2256,1.4153,1.8451;-.0415,-1.2339,1.2326;1.8985,-.2633,1.7365;.2382,-1.7323,-1.98;-.2179,-2.1383,-1.2382;-1.8206,.772,-.937;-2.0055,1.4285,-.2588;1.7768,-.8661,.997; 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 1276 GEPOL Volume 703.1805 GEPOL Surface-area 595.5211 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22111545 293.27066804 -750.49178349 -1225.39666222 474.90487873 -0.12929341 -911.66936528 454.44824982 2.00610161 29.999948398918 29.999948398918 59.999896797836 -30.024337891338 -2.677744369705 -32.702082261044 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 -529.4986 -529.4688 -529.4498 -529.3000 -529.2146 -528.4380 -29.6942 -29.3741 -29.2900 -29.2161 -29.1487 -27.2345 -15.4342 -15.3609 -15.2354 -15.1652 -14.8221 -12.8476 -12.0960 -11.9489 -11.8435 -11.4613 -11.0184 -9.5715 -9.5255 -9.4688 -9.3949 -9.3638 -8.3744 -8.3372 3.0213 4.9843 5.0131 5.4284 6.4121 6.9832 8.5295 8.6555 9.6511 10.0659 10.4033 22.9502 23.1247 23.3330 23.8188 24.0058 25.2236 25.4958 25.7068 26.3297 26.7482 26.8571 27.0276 27.3625 27.9129 28.0326 28.5713 29.3124 30.6383 31.4206 31.6675 33.3219 33.7664 33.9581 35.0211 35.3969 35.5635 37.1876 37.6642 39.9138 46.9372 48.0229 48.3279 48.6587 48.7483 49.0554 49.2990 49.3563 49.4248 49.5560 49.6265 49.7168 50.0055 50.1300 50.2838 50.4187 50.6079 50.7857 51.5497 51.7343 53.5729 54.5103 54.7420 55.8323 58.5147 68.3236 68.9050 69.3237 69.7862 70.0633 72.0715 74.2069 74.8804 76.2008 77.0397 77.6638 686.4054 690.9744 693.2757 693.4055 694.7500 698.4712 -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 -0.959945 0.432315 0.412567 0.443644 0.435074 0.445651 -0.957972 0.420710 -0.966483 0.429598 0.432225 0.438542 -0.971887 0.426167 -0.951835 0.436076 -0.944449 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 8.9599 0.5677 0.5874 0.5564 0.5649 0.5543 8.9580 0.5793 8.9665 0.5704 0.5678 0.5615 8.9719 0.5738 8.9518 0.5639 8.9444 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 -0.9599 0.4323 0.4126 0.4436 0.4351 0.4457 -0.9580 0.4207 -0.9665 0.4296 0.4322 0.4385 -0.9719 0.4262 -0.9518 0.4361 -0.9444 1.6486 0.8543 0.8087 0.8403 0.8491 0.8363 1.5157 0.8441 1.4993 0.8074 0.8452 0.7964 1.4855 0.8129 1.5452 0.7994 1.5733 1.6486 0.8543 0.8087 0.8403 0.8491 0.8363 1.5157 0.8441 1.4993 0.8074 0.8452 0.7964 1.4855 0.8129 1.5452 0.7994 1.5733 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1867 0.7971 0.1944 0.1838 0.2195 0.6527 0.6297 0.6583 0.6005 0.7482 0.7009 0.7923 0.1457 0.7855 0.7922 0.7886 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 8 9 10 16 11 16 12 13 14 15 -0.006336213 -457.182815144166 0.51475 -0.16949 0.34526 1.46192 -0.18284 1.27908 0.71240 0.24790 0.96030 1.63629 4.15912 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:.8014,.6431,-.8484;.4885,1.6161,.5096;1.3689,1.1564,-1.4296;-.8214,.7778,-.9927;.4919,-.841,-1.6312;1.4967,-.2623,.2343;-1.0172,-1.3332,1.2808;-1.3457,-.7307,.5999;.252,2.0904,1.3464;-.2242,1.4224,1.8466;-.0487,-1.2309,1.2355;1.8958,-.2642,1.7343;.2498,-1.7336,-1.9832;-.2193,-2.1377,-1.2472;-1.816,.7662,-.926;-2.0011,1.4267,-.2527;1.7762,-.8662,.9939; 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 293.2889752723 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 3.072e-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:.8014,.6431,-.8484;.4885,1.6161,.5096;1.3689,1.1564,-1.4296;-.8214,.7778,-.9927;.4919,-.841,-1.6312;1.4967,-.2623,.2343;-1.0172,-1.3332,1.2808;-1.3457,-.7307,.5999;.252,2.0904,1.3464;-.2242,1.4224,1.8466;-.0487,-1.2309,1.2355;1.8958,-.2642,1.7343;.2498,-1.7336,-1.9832;-.2193,-2.1377,-1.2472;-1.816,.7662,-.926;-2.0011,1.4267,-.2527;1.7762,-.8662,.9939; 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 1280 GEPOL Volume 703.1754 GEPOL Surface-area 595.6222 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.22121018 293.28897527 -750.51018545 -1225.43800148 474.92781603 -0.12922208 -911.67847004 454.45725986 2.00608187 29.999950724891 29.999950724891 59.999901449782 -30.025680484920 -2.677841158633 -32.703521643554 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 -529.5027 -529.4706 -529.4194 -529.2946 -529.2244 -528.4347 -29.6934 -29.3745 -29.2978 -29.2206 -29.1552 -27.2336 -15.4379 -15.3642 -15.2409 -15.1904 -14.8360 -12.8453 -12.0880 -11.9429 -11.8439 -11.4604 -11.0135 -9.5719 -9.5208 -9.4644 -9.4000 -9.3680 -8.3738 -8.3374 3.0273 4.9764 5.0210 5.4292 6.4275 6.9762 8.5484 8.6503 9.6833 10.0914 10.4111 22.9624 23.1205 23.3653 23.8160 24.0204 25.2471 25.4916 25.6818 26.3296 26.7935 26.8491 26.9822 27.3734 27.9146 28.0229 28.5765 29.3069 30.6559 31.4017 31.6607 33.3029 33.7783 33.9408 35.0259 35.3876 35.6016 37.1778 37.6507 39.9041 46.9499 48.0246 48.3252 48.6581 48.7579 49.0522 49.2993 49.3576 49.4253 49.5419 49.6256 49.7131 50.0149 50.1429 50.3116 50.4199 50.6219 50.7423 51.5486 51.7409 53.5604 54.6012 54.7222 55.8535 58.5369 68.2864 68.9221 69.3762 69.8310 70.0545 72.0800 74.1689 74.9659 76.3048 77.1495 77.6810 686.4137 690.9907 693.2755 693.4776 694.7710 698.4899 -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 -0.960274 0.432583 0.412509 0.443451 0.435162 0.445858 -0.958505 0.420844 -0.966328 0.429962 0.431961 0.438853 -0.972001 0.426500 -0.951643 0.435486 -0.944418 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 8.9603 0.5674 0.5875 0.5565 0.5648 0.5541 8.9585 0.5792 8.9663 0.5700 0.5680 0.5611 8.9720 0.5735 8.9516 0.5645 8.9444 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 -0.9603 0.4326 0.4125 0.4435 0.4352 0.4459 -0.9585 0.4208 -0.9663 0.4300 0.4320 0.4389 -0.9720 0.4265 -0.9516 0.4355 -0.9444 1.6480 0.8548 0.8088 0.8406 0.8490 0.8362 1.5146 0.8443 1.4996 0.8071 0.8454 0.7959 1.4853 0.8123 1.5457 0.8003 1.5731 1.6480 0.8548 0.8088 0.8406 0.8490 0.8362 1.5146 0.8443 1.4996 0.8071 0.8454 0.7959 1.4853 0.8123 1.5457 0.8003 1.5731 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.1862 0.7971 0.1960 0.1839 0.2184 0.6534 0.6287 0.6580 0.6013 0.7471 0.7021 0.7922 0.1446 0.7856 0.7924 0.7884 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 8 9 10 16 11 16 12 13 14 15 -0.006333199 -457.182931385080 0.52973 -0.16640 0.36333 1.45064 -0.18256 1.26808 0.72011 0.25145 0.97155 1.63827 4.16416 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:.8011,.6454,-.8518;.4933,1.6202,.5102;1.3674,1.1579,-1.4349;-.8194,.7623,-.9858;.4977,-.8403,-1.6342;1.4948,-.2642,.2323;-1.0269,-1.3292,1.2853;-1.3536,-.7275,.603;.2597,2.0929,1.3484;-.2287,1.4286,1.8425;-.0585,-1.2324,1.2376;1.8931,-.2616,1.7323;.257,-1.732,-1.9897;-.2137,-2.1391,-1.2569;-1.8144,.7615,-.9174;-1.9954,1.4223,-.2438;1.7741,-.8655,.9934; 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 293.1695971606 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 3.080e-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:.8011,.6454,-.8518;.4933,1.6202,.5102;1.3674,1.1579,-1.4349;-.8194,.7623,-.9858;.4977,-.8403,-1.6342;1.4948,-.2642,.2323;-1.0269,-1.3292,1.2853;-1.3536,-.7275,.603;.2597,2.0929,1.3484;-.2287,1.4286,1.8425;-.0585,-1.2324,1.2376;1.8931,-.2616,1.7323;.257,-1.732,-1.9897;-.2137,-2.1391,-1.2569;-1.8144,.7615,-.9174;-1.9954,1.4223,-.2438;1.7741,-.8655,.9934; 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 1279 GEPOL Volume 703.2691 GEPOL Surface-area 595.7638 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22120588 293.16959716 -750.39080304 -1225.18947498 474.79867194 -0.12914060 -911.68079126 454.45958538 2.00607671 29.999952488442 29.999952488442 59.999904976884 -30.025958517784 -2.677790804386 -32.703749322171 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 -529.5026 -529.4700 -529.4181 -529.3168 -529.2236 -528.4326 -29.6930 -29.3737 -29.3029 -29.2256 -29.1572 -27.2316 -15.4422 -15.3726 -15.2448 -15.1947 -14.8426 -12.8492 -12.0836 -11.9380 -11.8464 -11.4627 -11.0087 -9.5750 -9.5202 -9.4656 -9.4069 -9.3711 -8.3747 -8.3346 3.0230 4.9705 5.0228 5.4285 6.4395 6.9718 8.5483 8.6398 9.6656 10.1306 10.4036 22.9713 23.1279 23.3703 23.8082 24.0371 25.2443 25.4971 25.6692 26.3574 26.7902 26.8461 26.9831 27.3795 27.9115 28.0199 28.5853 29.2872 30.6767 31.3767 31.6321 33.2681 33.7959 33.9652 35.0055 35.3832 35.6041 37.1729 37.6250 39.9189 46.9520 48.0143 48.3184 48.6576 48.7625 49.0474 49.3014 49.3556 49.4165 49.5354 49.6203 49.7069 50.0188 50.1504 50.3091 50.4216 50.6122 50.7545 51.5366 51.7449 53.5814 54.6133 54.7162 55.8899 58.5549 68.2556 68.9162 69.3613 69.8592 70.0445 72.0644 74.1318 74.9742 76.2759 77.2579 77.6784 686.4092 690.9922 693.2513 693.5334 694.7329 698.4831 -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 -0.960556 0.432634 0.412530 0.443657 0.435314 0.445752 -0.958687 0.420980 -0.966152 0.430189 0.431707 0.438718 -0.971881 0.426792 -0.951995 0.435597 -0.944598 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 8.9606 0.5674 0.5875 0.5563 0.5647 0.5542 8.9587 0.5790 8.9662 0.5698 0.5683 0.5613 8.9719 0.5732 8.9520 0.5644 8.9446 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 -0.9606 0.4326 0.4125 0.4437 0.4353 0.4458 -0.9587 0.4210 -0.9662 0.4302 0.4317 0.4387 -0.9719 0.4268 -0.9520 0.4356 -0.9446 1.6475 0.8547 0.8088 0.8407 0.8488 0.8364 1.5141 0.8446 1.5000 0.8069 0.8454 0.7961 1.4855 0.8117 1.5458 0.8002 1.5724 1.6475 0.8547 0.8088 0.8407 0.8488 0.8364 1.5141 0.8446 1.5000 0.8069 0.8454 0.7961 1.4855 0.8117 1.5458 0.8002 1.5724 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.1857 0.7970 0.1970 0.1839 0.2177 0.6540 0.6272 0.6578 0.6022 0.7461 0.7036 0.7920 0.1431 0.7856 0.7927 0.7882 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 8 9 10 16 11 16 12 13 14 15 -0.006329654 -457.182975969052 0.51902 -0.16700 0.35202 1.43574 -0.18108 1.25466 0.70894 0.25304 0.96198 1.61972 4.11699 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:.8027,.6464,-.8609;.5034,1.6286,.5092;1.3656,1.1584,-1.4478;-.8095,.7497,-.9654;.5084,-.8381,-1.6465;1.492,-.2674,.23;-1.0514,-1.3229,1.2872;-1.3737,-.7152,.6084;.2677,2.1025,1.3455;-.2262,1.4413,1.8383;-.0834,-1.2278,1.2451;1.8867,-.2605,1.7297;.2783,-1.7319,-2.0041;-.2024,-2.1402,-1.2794;-1.8057,.7331,-.8839;-1.9937,1.4098,-.2272;1.7688,-.8663,.9922; 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 293.1150849028 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 3.091e-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:.8027,.6464,-.8609;.5034,1.6286,.5092;1.3656,1.1584,-1.4478;-.8095,.7497,-.9654;.5084,-.8381,-1.6465;1.492,-.2674,.23;-1.0514,-1.3229,1.2872;-1.3737,-.7152,.6084;.2677,2.1025,1.3455;-.2262,1.4413,1.8383;-.0834,-1.2278,1.2451;1.8867,-.2605,1.7297;.2783,-1.7319,-2.0041;-.2024,-2.1402,-1.2794;-1.8057,.7331,-.8839;-1.9937,1.4098,-.2272;1.7688,-.8663,.9922; 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 1283 GEPOL Volume 703.1034 GEPOL Surface-area 595.5182 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22135726 293.11508490 -750.33644217 -1225.09277842 474.75633626 -0.12924016 -911.67836741 454.45701015 2.00608275 29.999950336842 29.999950336842 59.999900673684 -30.025928427078 -2.677829317173 -32.703757744252 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 -529.4776 -529.4654 -529.4242 -529.3293 -529.2194 -528.4316 -29.6861 -29.3632 -29.3082 -29.2304 -29.1538 -27.2295 -15.4486 -15.3682 -15.2419 -15.2032 -14.8500 -12.8448 -12.0625 -11.9405 -11.8505 -11.4623 -11.0021 -9.5611 -9.5199 -9.4622 -9.4129 -9.3739 -8.3760 -8.3352 3.0316 4.9689 5.0292 5.4307 6.4496 6.9972 8.5625 8.6391 9.6377 10.1540 10.3932 23.0003 23.1578 23.3667 23.7990 24.0941 25.2438 25.4781 25.6186 26.4244 26.8013 26.8563 26.9850 27.3794 27.9187 28.0152 28.6337 29.2863 30.7567 31.3431 31.6004 33.2102 33.8086 33.9188 34.9551 35.2934 35.6760 37.1763 37.5802 39.9766 46.9352 47.9904 48.3125 48.6698 48.7801 49.0457 49.3099 49.3638 49.4175 49.5284 49.6070 49.6960 50.0365 50.1555 50.3427 50.4212 50.6073 50.7506 51.5450 51.7514 53.5977 54.6340 54.7937 55.9828 58.5455 68.2864 68.9012 69.3390 69.9057 70.0413 72.0467 74.0958 74.9517 76.2177 77.2825 77.6744 686.3911 690.9944 693.2272 693.6986 694.6666 698.4568 -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 -0.960804 0.432492 0.412568 0.444161 0.435241 0.445481 -0.960895 0.421587 -0.965058 0.430654 0.430421 0.438542 -0.972010 0.427180 -0.950793 0.436037 -0.944803 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 8.9608 0.5675 0.5874 0.5558 0.5648 0.5545 8.9609 0.5784 8.9651 0.5693 0.5696 0.5615 8.9720 0.5728 8.9508 0.5640 8.9448 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 -0.9608 0.4325 0.4126 0.4442 0.4352 0.4455 -0.9609 0.4216 -0.9651 0.4307 0.4304 0.4385 -0.9720 0.4272 -0.9508 0.4360 -0.9448 1.6468 0.8547 0.8088 0.8398 0.8489 0.8370 1.5109 0.8461 1.5014 0.8065 0.8459 0.7963 1.4850 0.8107 1.5504 0.7997 1.5710 1.6468 0.8547 0.8088 0.8398 0.8489 0.8370 1.5109 0.8461 1.5014 0.8065 0.8459 0.7963 1.4850 0.8107 1.5504 0.7997 1.5710 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.1836 0.7968 0.2001 0.1846 0.2158 0.6560 0.6229 0.6573 0.6047 0.7405 0.7078 0.1043 0.7918 0.1395 0.7858 0.7934 0.7876 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 16 11 16 12 13 14 15 -0.006323258 -457.183049840433 0.49553 -0.17000 0.32553 1.46480 -0.17022 1.29458 0.69041 0.25293 0.94334 1.63456 4.15473 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:.7996,.6441,-.8734;.5225,1.6447,.5069;1.3506,1.1587,-1.4697;-.796,.7267,-.9315;.5419,-.8405,-1.665;1.4862,-.2736,.2301;-1.0959,-1.2966,1.2934;-1.4102,-.6936,.604;.2937,2.1206,1.3426;-.2239,1.4706,1.8275;-.1281,-1.2228,1.2435;1.8717,-.2581,1.729;.315,-1.7306,-2.0337;-.1812,-2.1435,-1.3222;-1.7937,.6776,-.8155;-1.9854,1.3833,-.1889;1.7608,-.8675,.9935; 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 293.1526378011 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 3.103e-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:.7996,.6441,-.8734;.5225,1.6447,.5069;1.3506,1.1587,-1.4697;-.796,.7267,-.9315;.5419,-.8405,-1.665;1.4862,-.2736,.2301;-1.0959,-1.2966,1.2934;-1.4102,-.6936,.604;.2937,2.1206,1.3426;-.2239,1.4706,1.8275;-.1281,-1.2228,1.2435;1.8717,-.2581,1.729;.315,-1.7306,-2.0337;-.1812,-2.1435,-1.3222;-1.7937,.6776,-.8155;-1.9854,1.3833,-.1889;1.7608,-.8675,.9935; 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 1278 GEPOL Volume 702.1892 GEPOL Surface-area 595.0591 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22175002 293.15263780 -750.37438782 -1225.19051845 474.81613063 -0.12910864 -911.67376754 454.45201752 2.00609466 29.999953227431 29.999953227431 59.999906454862 -30.025528625291 -2.678082404997 -32.703611030288 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 -529.4663 -529.4477 -529.4182 -529.3573 -529.2093 -528.4322 -29.6742 -29.3401 -29.3203 -29.2297 -29.1364 -27.2283 -15.4535 -15.3394 -15.2154 -15.2105 -14.8571 -12.8437 -12.0345 -11.9592 -11.8552 -11.4668 -10.9961 -9.5320 -9.5209 -9.4419 -9.4242 -9.3745 -8.3784 -8.3387 3.0526 4.9497 5.0480 5.4357 6.4825 7.0533 8.5612 8.7133 9.6052 10.1496 10.3858 23.0156 23.2176 23.3358 23.7714 24.1768 25.1964 25.4511 25.5575 26.4977 26.7865 26.9047 27.0002 27.4102 27.9382 28.0020 28.7383 29.2927 30.8628 31.4115 31.5725 33.1463 33.7768 33.8695 34.8615 35.1677 35.8202 37.2130 37.5372 40.0147 46.9133 47.9530 48.3181 48.6779 48.8088 49.0333 49.3183 49.4044 49.4241 49.5205 49.5844 49.6827 50.0786 50.1280 50.3707 50.4224 50.5996 50.7762 51.5728 51.7626 53.5885 54.5731 54.9784 56.1460 58.4719 68.5125 68.8328 69.2673 69.9232 70.0284 72.0233 74.1525 74.8839 76.1490 77.1959 77.6488 686.3707 690.9974 693.1685 693.9800 694.6686 698.4122 -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 -0.960529 0.432355 0.412655 0.444568 0.435063 0.445328 -0.967376 0.423960 -0.963284 0.431148 0.427502 0.438209 -0.972105 0.428036 -0.947272 0.436995 -0.945252 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 8.9605 0.5676 0.5873 0.5554 0.5649 0.5547 8.9674 0.5760 8.9633 0.5689 0.5725 0.5618 8.9721 0.5720 8.9473 0.5630 8.9453 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 -0.9605 0.4324 0.4127 0.4446 0.4351 0.4453 -0.9674 0.4240 -0.9633 0.4311 0.4275 0.4382 -0.9721 0.4280 -0.9473 0.4370 -0.9453 1.6468 0.8546 0.8088 0.8383 0.8492 0.8376 1.5029 0.8482 1.5038 0.8062 0.8472 0.7968 1.4844 0.8086 1.5617 0.7984 1.5683 1.6468 0.8546 0.8088 0.8383 0.8492 0.8376 1.5029 0.8482 1.5038 0.8062 0.8472 0.7968 1.4844 0.8086 1.5617 0.7984 1.5683 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.1801 0.7965 0.2069 0.1861 0.2118 0.6594 0.6148 0.6565 0.6093 0.7268 0.7155 0.1217 0.7913 0.1331 0.7861 0.7945 0.7864 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 16 11 16 12 13 14 15 -0.006316796 -457.183090290518 0.45031 -0.17323 0.27708 1.49675 -0.14654 1.35021 0.61713 0.24488 0.86201 1.62570 4.13220 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:.7977,.6419,-.87;.5202,1.6451,.5058;1.3456,1.1589,-1.4671;-.7987,.7254,-.9337;.5321,-.8378,-1.6663;1.4874,-.2741,.2318;-1.0933,-1.2997,1.2872;-1.4056,-.6902,.6018;.2961,2.1209,1.343;-.2203,1.4714,1.8288;-.1255,-1.2205,1.2454;1.8704,-.2598,1.7312;.3213,-1.7341,-2.0303;-.1823,-2.1442,-1.3215;-1.7957,.6842,-.8225;-1.9841,1.3806,-.1876;1.7624,-.8686,.9947; 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 293.1474913236 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 3.101e-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:.7977,.6419,-.87;.5202,1.6451,.5058;1.3456,1.1589,-1.4671;-.7987,.7254,-.9337;.5321,-.8378,-1.6663;1.4874,-.2741,.2318;-1.0933,-1.2997,1.2872;-1.4056,-.6902,.6018;.2961,2.1209,1.343;-.2203,1.4714,1.8288;-.1255,-1.2205,1.2454;1.8704,-.2598,1.7312;.3213,-1.7341,-2.0303;-.1823,-2.1442,-1.3215;-1.7957,.6842,-.8225;-1.9841,1.3806,-.1876;1.7624,-.8686,.9947; 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 1279 GEPOL Volume 702.2079 GEPOL Surface-area 594.9561 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22174908 293.14749132 -750.36924040 -1225.16555843 474.79631803 -0.12922227 -911.67960342 454.45785434 2.00608174 29.999949851587 29.999949851587 59.999899703174 -30.026194034704 -2.678120323041 -32.704314357745 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 -529.4609 -529.4487 -529.4251 -529.3527 -529.2128 -528.4363 -29.6790 -29.3487 -29.3253 -29.2274 -29.1417 -27.2320 -15.4561 -15.3498 -15.2195 -15.2056 -14.8517 -12.8493 -12.0396 -11.9575 -11.8574 -11.4714 -10.9997 -9.5289 -9.5216 -9.4525 -9.4265 -9.3735 -8.3794 -8.3405 3.0500 4.9505 5.0507 5.4389 6.4960 7.0423 8.5638 8.7063 9.6117 10.1677 10.3880 23.0163 23.2065 23.3406 23.7646 24.1714 25.2147 25.4627 25.5747 26.4929 26.7891 26.9036 27.0004 27.4035 27.9360 28.0011 28.7357 29.2738 30.8592 31.4011 31.5663 33.1530 33.7964 33.8796 34.8751 35.1970 35.7896 37.2317 37.5439 40.0554 46.9258 47.9594 48.3162 48.6741 48.8059 49.0285 49.3157 49.4024 49.4178 49.5227 49.5845 49.6868 50.0789 50.1345 50.3630 50.4225 50.5955 50.7639 51.5667 51.7613 53.5954 54.5631 54.9629 56.1325 58.4849 68.4800 68.8476 69.2772 69.9691 70.0192 72.0391 74.1248 74.9148 76.1559 77.2523 77.6827 686.3782 691.0052 693.1883 693.9975 694.6484 698.4274 -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 -0.960552 0.432388 0.412750 0.444831 0.435106 0.445168 -0.966747 0.423729 -0.963439 0.431210 0.427565 0.438134 -0.972192 0.427806 -0.947811 0.437113 -0.945059 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 8.9606 0.5676 0.5873 0.5552 0.5649 0.5548 8.9667 0.5763 8.9634 0.5688 0.5724 0.5619 8.9722 0.5722 8.9478 0.5629 8.9451 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 -0.9606 0.4324 0.4127 0.4448 0.4351 0.4452 -0.9667 0.4237 -0.9634 0.4312 0.4276 0.4381 -0.9722 0.4278 -0.9478 0.4371 -0.9451 1.6470 0.8546 0.8087 0.8384 0.8491 0.8378 1.5035 0.8481 1.5036 0.8060 0.8472 0.7968 1.4844 0.8089 1.5606 0.7983 1.5687 1.6470 0.8546 0.8087 0.8384 0.8491 0.8378 1.5035 0.8481 1.5036 0.8060 0.8472 0.7968 1.4844 0.8089 1.5606 0.7983 1.5687 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1806 0.7964 0.2064 0.1861 0.2120 0.6591 0.6152 0.6564 0.6094 0.7276 0.7152 0.1207 0.7914 0.1334 0.7862 0.7946 0.7863 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 16 11 16 12 13 14 15 -0.006318574 -457.183112744014 0.42871 -0.17183 0.25688 1.50365 -0.14654 1.35711 0.62873 0.24580 0.87453 1.63479 4.15530 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:.795,.6406,-.8635;.5178,1.6395,.5072;1.3399,1.1613,-1.4597;-.8058,.7277,-.9396;.5326,-.8422,-1.6555;1.4899,-.2734,.2339;-1.082,-1.3024,1.2799;-1.3917,-.6915,.5939;.2934,2.1185,1.3429;-.2161,1.4687,1.8334;-.1135,-1.2213,1.2429;1.8708,-.2625,1.7348;.301,-1.7293,-2.0281;-.1806,-2.148,-1.3112;-1.8012,.6905,-.8336;-1.9876,1.3925,-.2032;1.7657,-.8695,.9963; 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 293.3043733040 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 3.095e-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:.795,.6406,-.8635;.5178,1.6395,.5072;1.3399,1.1613,-1.4597;-.8058,.7277,-.9396;.5326,-.8422,-1.6555;1.4899,-.2734,.2339;-1.082,-1.3024,1.2799;-1.3917,-.6915,.5939;.2934,2.1185,1.3429;-.2161,1.4687,1.8334;-.1135,-1.2213,1.2429;1.8708,-.2625,1.7348;.301,-1.7293,-2.0281;-.1806,-2.148,-1.3112;-1.8012,.6905,-.8336;-1.9876,1.3925,-.2032;1.7657,-.8695,.9963; 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 1281 GEPOL Volume 701.9185 GEPOL Surface-area 594.3133 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22180383 293.30437330 -750.52617714 -1225.48094590 474.95476876 -0.12924100 -911.68498752 454.46318369 2.00607006 29.999946202758 29.999946202758 59.999892405517 -30.026869645219 -2.678229779043 -32.705099424262 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 -529.4672 -529.4478 -529.4333 -529.3379 -529.2057 -528.4347 -29.6817 -29.3540 -29.3226 -29.2334 -29.1465 -27.2349 -15.4528 -15.3543 -15.2150 -15.2064 -14.8560 -12.8497 -12.0466 -11.9609 -11.8563 -11.4720 -11.0058 -9.5315 -9.5223 -9.4553 -9.4230 -9.3741 -8.3785 -8.3406 3.0560 4.9654 5.0450 5.4485 6.4837 7.0442 8.5750 8.6977 9.6392 10.1617 10.3942 23.0030 23.1956 23.3412 23.7748 24.1603 25.2215 25.4716 25.5927 26.4758 26.8038 26.8979 26.9993 27.3968 27.9471 28.0082 28.7339 29.2799 30.8515 31.4352 31.5677 33.1776 33.8036 33.8646 34.9123 35.2282 35.7540 37.2529 37.5614 40.0578 46.9294 47.9784 48.3175 48.6653 48.7993 49.0277 49.3127 49.4029 49.4132 49.5237 49.5924 49.6873 50.0715 50.1313 50.3613 50.4192 50.6010 50.7576 51.5740 51.7648 53.6046 54.5714 54.9535 56.1151 58.5021 68.4674 68.9116 69.3409 69.9316 70.0189 72.0668 74.1089 74.9615 76.2126 77.2604 77.6653 686.3871 691.0175 693.2400 693.9318 694.6918 698.4484 -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 -0.960431 0.432422 0.412740 0.444662 0.435164 0.445488 -0.966364 0.423152 -0.964266 0.431043 0.428028 0.438335 -0.972157 0.427634 -0.947567 0.437007 -0.944888 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 8.9604 0.5676 0.5873 0.5553 0.5648 0.5545 8.9664 0.5768 8.9643 0.5690 0.5720 0.5617 8.9722 0.5724 8.9476 0.5630 8.9449 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 -0.9604 0.4324 0.4127 0.4447 0.4352 0.4455 -0.9664 0.4232 -0.9643 0.4310 0.4280 0.4383 -0.9722 0.4276 -0.9476 0.4370 -0.9449 1.6474 0.8546 0.8087 0.8388 0.8491 0.8372 1.5042 0.8482 1.5024 0.8060 0.8471 0.7966 1.4845 0.8094 1.5602 0.7985 1.5695 1.6474 0.8546 0.8087 0.8388 0.8491 0.8372 1.5042 0.8482 1.5024 0.8060 0.8471 0.7966 1.4845 0.8094 1.5602 0.7985 1.5695 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.1821 0.7965 0.2053 0.1857 0.2123 0.6577 0.6170 0.6567 0.6085 0.7291 0.7135 0.1189 0.7918 0.1349 0.7860 0.7943 0.7867 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 16 11 16 12 13 14 15 -0.006325310 -457.183115100506 0.46786 -0.17151 0.29635 1.49449 -0.15126 1.34322 0.64829 0.24296 0.89125 1.63903 4.16607 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:.795,.6406,-.8635;.5178,1.6395,.5072;1.3399,1.1613,-1.4597;-.8058,.7277,-.9396;.5326,-.8422,-1.6555;1.4899,-.2734,.2339;-1.082,-1.3024,1.2799;-1.3917,-.6915,.5939;.2934,2.1185,1.3429;-.2161,1.4687,1.8334;-.1135,-1.2213,1.2429;1.8708,-.2625,1.7348;.301,-1.7293,-2.0281;-.1806,-2.148,-1.3112;-1.8012,.6905,-.8336;-1.9876,1.3925,-.2032;1.7657,-.8695,.9963; 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 293.3043733040 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 3.095e-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 0.006 sec Total time needed 0.009 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:.795,.6406,-.8635;.5178,1.6395,.5072;1.3399,1.1613,-1.4597;-.8058,.7277,-.9396;.5326,-.8422,-1.6555;1.4899,-.2734,.2339;-1.082,-1.3024,1.2799;-1.3917,-.6915,.5939;.2934,2.1185,1.3429;-.2161,1.4687,1.8334;-.1135,-1.2213,1.2429;1.8708,-.2625,1.7348;.301,-1.7293,-2.0281;-.1806,-2.148,-1.3112;-1.8012,.6905,-.8336;-1.9876,1.3925,-.2032;1.7657,-.8695,.9963; 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 1281 GEPOL Volume 701.9185 GEPOL Surface-area 594.3133 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.1s -457.22181199 293.30437330 -750.52618529 -1225.48136758 474.95518229 -0.12924121 -911.68553255 454.46372056 2.00606889 29.999946200037 29.999946200037 59.999892400073 -30.026884943975 -2.678230457499 -32.705115401474 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 -529.4661 -529.4465 -529.4294 -529.3397 -529.2159 -528.4342 -29.6813 -29.3537 -29.3225 -29.2359 -29.1468 -27.2348 -15.4529 -15.3538 -15.2152 -15.2066 -14.8576 -12.8496 -12.0463 -11.9612 -11.8569 -11.4726 -11.0062 -9.5305 -9.5222 -9.4546 -9.4234 -9.3772 -8.3786 -8.3404 3.0560 4.9649 5.0452 5.4484 6.4837 7.0442 8.5748 8.6981 9.6389 10.1614 10.3943 23.0028 23.1954 23.3410 23.7742 24.1604 25.2216 25.4715 25.5928 26.4756 26.8020 26.8981 26.9989 27.3970 27.9473 28.0066 28.7339 29.2799 30.8516 31.4349 31.5678 33.1776 33.8037 33.8644 34.9112 35.2285 35.7539 37.2524 37.5610 40.0583 46.9293 47.9784 48.3175 48.6654 48.7979 49.0273 49.3129 49.4038 49.4131 49.5228 49.5924 49.6855 50.0717 50.1315 50.3616 50.4174 50.6013 50.7569 51.5742 51.7650 53.6045 54.5705 54.9539 56.1153 58.5019 68.4681 68.9107 69.3397 69.9319 70.0189 72.0668 74.1096 74.9611 76.2114 77.2601 77.6656 686.3868 691.0176 693.2354 693.9327 694.6914 698.4485 -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 -0.960415 0.432425 0.412736 0.444664 0.435207 0.445477 -0.966319 0.423121 -0.964295 0.431054 0.428017 0.438334 -0.972272 0.427697 -0.947549 0.436993 -0.944877 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 8.9604 0.5676 0.5873 0.5553 0.5648 0.5545 8.9663 0.5769 8.9643 0.5689 0.5720 0.5617 8.9723 0.5723 8.9475 0.5630 8.9449 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 -0.9604 0.4324 0.4127 0.4447 0.4352 0.4455 -0.9663 0.4231 -0.9643 0.4311 0.4280 0.4383 -0.9723 0.4277 -0.9475 0.4370 -0.9449 1.6474 0.8546 0.8087 0.8388 0.8490 0.8372 1.5042 0.8483 1.5024 0.8060 0.8471 0.7966 1.4844 0.8093 1.5602 0.7985 1.5695 1.6474 0.8546 0.8087 0.8388 0.8490 0.8372 1.5042 0.8483 1.5024 0.8060 0.8471 0.7966 1.4844 0.8093 1.5602 0.7985 1.5695 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1821 0.7965 0.2053 0.1857 0.2123 0.6577 0.6170 0.6566 0.6085 0.7291 0.7135 0.1189 0.7917 0.1349 0.7860 0.7942 0.7867 0 1 0 2 0 3 0 4 0 5 1 8 3 14 4 12 5 16 6 7 6 10 7 14 8 9 10 16 11 16 12 13 14 15 -0.006325310 -457.183123256057 0.46786 -0.17179 0.29607 1.49449 -0.15128 1.34320 0.64829 0.24290 0.89120 1.63893 4.16583