Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0402,-.066,-2.2428;.0715,.7871,-1.7762;-.7628,-.517,-1.7723;.3457,-2.9704,.8967;-1.1829,-2.2284,-.4058;-.5999,2.4119,-.3576;1.0632,-.2846,1.6482;1.4618,.6034,1.5044;-1.936,2.4211,.6292;-1.726,3.0459,1.3302;1.052,-.6822,.7715;-1.8813,1.5283,1.0571;-1.8625,-1.546,-.6183;-2.6238,-2.0296,-.9558;.1751,-3.2267,-.0157;.8626,-2.7508,-.5376;.2364,2.3384,-.8908;.2328,3.0922,-1.4896;1.9126,-1.7501,-1.525;1.2515,-1.0597,-1.7951;2.5126,-1.2998,-.9205;-1.6967,-.0188,1.7012;-.7212,-.0821,1.7739;-1.9019,-.5766,.9264;2.0835,2.1945,1.1068;1.4735,2.3374,.3518;2.9358,2.0055,.6986; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 602.7319231960 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 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.025 sec Total time needed 0.035 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0402,-.066,-2.2428;.0715,.7871,-1.7762;-.7628,-.517,-1.7723;.3457,-2.9704,.8967;-1.1829,-2.2284,-.4058;-.5999,2.4119,-.3576;1.0632,-.2846,1.6482;1.4618,.6034,1.5044;-1.936,2.4211,.6292;-1.726,3.0459,1.3302;1.052,-.6822,.7715;-1.8813,1.5283,1.0571;-1.8625,-1.546,-.6183;-2.6238,-2.0296,-.9558;.1751,-3.2267,-.0157;.8626,-2.7508,-.5376;.2364,2.3384,-.8908;.2328,3.0922,-1.4896;1.9126,-1.7501,-1.525;1.2515,-1.0597,-1.7951;2.5126,-1.2998,-.9205;-1.6967,-.0188,1.7012;-.7212,-.0821,1.7739;-1.9019,-.5766,.9264;2.0835,2.1945,1.1068;1.4735,2.3374,.3518;2.9358,2.0055,.6986; 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 1969 GEPOL Volume 1051.3583 GEPOL Surface-area 850.6455 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.58897926 602.73192320 -1289.32090245 -2146.77324289 857.45234044 -0.08553933 -1368.85221068 682.26323142 2.00634029 45.000114245104 45.000114245104 90.000228490209 -45.098218270642 -4.021162818313 -49.119381088955 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3530 -530.2694 -530.1200 -530.0827 -530.0502 -530.0209 -530.0045 -529.8729 -529.8030 -30.5541 -30.3968 -30.1568 -30.1279 -29.9738 -29.8952 -29.6784 -29.4780 -29.4423 -16.2212 -16.1781 -15.9658 -15.8787 -15.8380 -15.7726 -15.7244 -15.6469 -15.5924 -13.2081 -13.1355 -12.7054 -12.4492 -12.3420 -12.2296 -11.9267 -11.8705 -11.4606 -10.1985 -10.1501 -10.0508 -9.9826 -9.9483 -9.9224 -9.8901 -9.7566 -9.7320 2.4417 3.8440 4.1952 4.9292 5.0398 5.2643 6.1110 6.5277 7.1612 7.8719 8.3406 8.6476 8.8661 9.0533 9.4742 9.6507 9.7908 10.1440 22.2106 22.3181 22.5753 22.9731 23.3437 23.8247 24.0389 24.5717 24.8948 25.0339 25.1381 25.4954 25.9606 26.2482 26.2853 26.6665 27.1300 27.5145 27.6707 27.8995 28.1789 28.5607 28.8322 29.0834 29.5891 30.4389 30.7409 31.1958 31.5212 31.7789 31.9040 32.2332 32.6706 32.8512 33.2835 33.5173 33.6826 33.8987 34.6817 35.2614 36.3016 37.5641 38.7901 39.1470 39.7544 46.8480 47.5708 47.7746 48.1229 48.2258 48.3285 48.3612 48.4220 48.4475 48.4863 48.5494 48.6103 48.6157 48.6901 48.7707 48.8079 48.8394 48.8850 49.0073 49.0684 49.1609 49.3042 49.4595 49.5002 50.2881 50.4020 51.2018 51.4340 52.9753 53.1891 53.2788 54.1472 54.2945 54.6497 55.0979 55.4154 67.7847 68.1759 68.7561 68.9261 69.4295 69.8139 70.0372 70.5212 70.5557 73.8740 74.1646 74.5755 74.6697 74.9512 75.0575 75.2985 75.7388 76.2162 687.0909 688.7034 689.5943 693.1658 693.8968 694.9416 695.5189 696.3983 696.7322 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.943325 0.458366 0.450435 0.460567 0.465452 0.473802 -0.921304 0.454829 -0.918712 0.459326 0.441953 0.462219 -0.897742 0.467953 -0.912137 0.460966 -0.898624 0.470097 -0.917886 0.460213 0.458072 -0.946822 0.449704 0.453554 -0.912800 0.462778 0.459065 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9433 0.5416 0.5496 0.5394 0.5345 0.5262 8.9213 0.5452 8.9187 0.5407 0.5580 0.5378 8.8977 0.5320 8.9121 0.5390 8.8986 0.5299 8.9179 0.5398 0.5419 8.9468 0.5503 0.5464 8.9128 0.5372 0.5409 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9433 0.4584 0.4504 0.4606 0.4655 0.4738 -0.9213 0.4548 -0.9187 0.4593 0.4420 0.4622 -0.8977 0.4680 -0.9121 0.4610 -0.8986 0.4701 -0.9179 0.4602 0.4581 -0.9468 0.4497 0.4536 -0.9128 0.4628 0.4591 1.6005 0.8144 0.8184 0.7747 0.8079 0.8004 1.6116 0.8224 1.6255 0.7733 0.8075 0.8148 1.6838 0.7664 1.6350 0.8144 1.6943 0.7636 1.6268 0.8157 0.7771 1.5977 0.8241 0.8169 1.6306 0.8094 0.7740 1.6005 0.8144 0.8184 0.7747 0.8079 0.8004 1.6116 0.8224 1.6255 0.7733 0.8075 0.8148 1.6838 0.7664 1.6350 0.8144 1.6943 0.7636 1.6268 0.8157 0.7771 1.5977 0.8241 0.8169 1.6306 0.8094 0.7740 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6792 0.6998 0.1735 0.1351 0.1176 0.7694 0.6384 0.1656 0.1829 0.6141 0.6635 0.7571 0.1460 0.1605 0.7737 0.6356 0.1794 0.7643 0.1270 0.6567 0.1569 0.7620 0.1412 0.6413 0.7714 0.6790 0.6904 0.6658 0.7749 0 1 0 2 0 19 1 16 2 12 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 16 25 18 19 18 20 21 22 21 23 24 25 24 26 -0.010543367 -686.522969760467 0.77331 -0.00654 0.76678 1.24146 0.14327 1.38473 -0.23766 -0.10706 -0.34472 1.61995 4.11759 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0424,-.0661,-2.2398;.0693,.7876,-1.7751;-.7624,-.517,-1.7647;.3496,-2.989,.8928;-1.1814,-2.2272,-.4048;-.6,2.4118,-.3582;1.0607,-.2803,1.6546;1.4524,.6094,1.5088;-1.9371,2.4231,.6288;-1.7254,3.0458,1.3311;1.0566,-.6806,.7793;-1.8824,1.5307,1.056;-1.8589,-1.5441,-.6224;-2.6219,-2.0267,-.9556;.1763,-3.2291,-.0233;.8641,-2.7462,-.5365;.2356,2.3382,-.892;.2356,3.0964,-1.4853;1.9164,-1.7554,-1.5254;1.2502,-1.0776,-1.8056;2.5046,-1.293,-.9201;-1.6975,-.0164,1.6987;-.7223,-.0765,1.7776;-1.895,-.5766,.9239;2.0856,2.1935,1.1048;1.4719,2.3406,.3535;2.9333,2.0013,.6916; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 602.6873864210 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 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.037 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0424,-.0661,-2.2398;.0693,.7876,-1.7751;-.7624,-.517,-1.7647;.3496,-2.989,.8928;-1.1814,-2.2272,-.4048;-.6,2.4118,-.3582;1.0607,-.2803,1.6546;1.4524,.6094,1.5088;-1.9371,2.4231,.6288;-1.7254,3.0458,1.3311;1.0566,-.6806,.7793;-1.8824,1.5307,1.056;-1.8589,-1.5441,-.6224;-2.6219,-2.0267,-.9556;.1763,-3.2291,-.0233;.8641,-2.7462,-.5365;.2356,2.3382,-.892;.2356,3.0964,-1.4853;1.9164,-1.7554,-1.5254;1.2502,-1.0776,-1.8056;2.5046,-1.293,-.9201;-1.6975,-.0164,1.6987;-.7223,-.0765,1.7776;-1.895,-.5766,.9239;2.0856,2.1935,1.1048;1.4719,2.3406,.3535;2.9333,2.0013,.6916; 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 1958 GEPOL Volume 1051.2907 GEPOL Surface-area 850.5523 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58915095 602.68738642 -1289.27653737 -2146.66922768 857.39269031 -0.08565633 -1368.86773501 682.27858406 2.00631790 45.000104534822 45.000104534822 90.000209069644 -45.100143210238 -4.021324587643 -49.121467797882 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3544 -530.2714 -530.1178 -530.0770 -530.0483 -530.0226 -530.0043 -529.8532 -529.7993 -30.5579 -30.4050 -30.1633 -30.1348 -29.9862 -29.8944 -29.6866 -29.4817 -29.4448 -16.2228 -16.1902 -15.9766 -15.8810 -15.8375 -15.7744 -15.7251 -15.6411 -15.5926 -13.2176 -13.1357 -12.7116 -12.4532 -12.3468 -12.2329 -11.9307 -11.8758 -11.4584 -10.1971 -10.1522 -10.0517 -9.9846 -9.9504 -9.9294 -9.8879 -9.7507 -9.7317 2.4415 3.8431 4.1959 4.9357 5.0539 5.2659 6.1105 6.5445 7.1848 7.8815 8.3525 8.6622 8.8673 9.0728 9.4848 9.6641 9.8163 10.1495 22.1952 22.3099 22.5926 22.9716 23.3472 23.8299 24.0403 24.5728 24.9002 25.0263 25.1412 25.5008 25.9623 26.2435 26.3091 26.6769 27.1445 27.5186 27.6723 27.8915 28.1932 28.5744 28.8370 29.0869 29.5954 30.4667 30.7707 31.2111 31.5199 31.7829 31.9203 32.2488 32.6775 32.8585 33.2757 33.5138 33.6954 33.8773 34.6401 35.2825 36.3068 37.5906 38.7594 39.1481 39.7808 46.8488 47.5825 47.7740 48.1225 48.2182 48.3237 48.3537 48.4050 48.4338 48.4865 48.5473 48.5998 48.6107 48.6835 48.7660 48.8127 48.8469 48.8764 49.0070 49.0669 49.1613 49.2855 49.4520 49.4970 50.2646 50.4134 51.1981 51.4554 52.9827 53.2040 53.2896 54.1405 54.3238 54.6623 55.0919 55.4401 67.7929 68.2058 68.7824 68.9279 69.4681 69.8113 70.0373 70.5659 70.6365 73.9205 74.1674 74.6173 74.7399 74.9781 75.1549 75.2949 75.7361 76.2239 687.1032 688.7156 689.6114 693.2018 693.9241 694.9640 695.5291 696.4051 696.7551 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.944570 0.457982 0.450513 0.460517 0.465741 0.473757 -0.921290 0.454958 -0.918667 0.459215 0.442174 0.462212 -0.897511 0.468164 -0.912388 0.461228 -0.898622 0.470107 -0.917151 0.459864 0.458433 -0.946981 0.449851 0.453407 -0.912658 0.462696 0.459021 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9446 0.5420 0.5495 0.5395 0.5343 0.5262 8.9213 0.5450 8.9187 0.5408 0.5578 0.5378 8.8975 0.5318 8.9124 0.5388 8.8986 0.5299 8.9172 0.5401 0.5416 8.9470 0.5501 0.5466 8.9127 0.5373 0.5410 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9446 0.4580 0.4505 0.4605 0.4657 0.4738 -0.9213 0.4550 -0.9187 0.4592 0.4422 0.4622 -0.8975 0.4682 -0.9124 0.4612 -0.8986 0.4701 -0.9172 0.4599 0.4584 -0.9470 0.4499 0.4534 -0.9127 0.4627 0.4590 1.5988 0.8148 0.8184 0.7745 0.8075 0.8005 1.6117 0.8224 1.6256 0.7734 0.8071 0.8149 1.6846 0.7662 1.6345 0.8141 1.6943 0.7637 1.6279 0.8165 0.7768 1.5975 0.8239 0.8171 1.6307 0.8095 0.7740 1.5988 0.8148 0.8184 0.7745 0.8075 0.8005 1.6117 0.8224 1.6256 0.7734 0.8071 0.8149 1.6846 0.7662 1.6345 0.8141 1.6943 0.7637 1.6279 0.8165 0.7768 1.5975 0.8239 0.8171 1.6307 0.8095 0.7740 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6798 0.6987 0.1724 0.1349 0.1188 0.7698 0.6381 0.1656 0.1827 0.6143 0.6635 0.7577 0.1460 0.1604 0.7739 0.6357 0.1794 0.7641 0.1270 0.6561 0.1572 0.7620 0.1411 0.6433 0.7712 0.6789 0.6905 0.6660 0.7749 0 1 0 2 0 19 1 16 2 12 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 16 25 18 19 18 20 21 22 21 23 24 25 24 26 -0.010540083 -686.523163103791 0.76516 -0.00209 0.76306 1.23721 0.13771 1.37492 -0.21545 -0.10422 -0.31967 1.60464 4.07867 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0485,-.0669,-2.2385;.0659,.7871,-1.7755;-.7648,-.5175,-1.7567;.36,-3.0056,.8874;-1.1753,-2.227,-.4108;-.6012,2.4137,-.3593;1.0558,-.2732,1.666;1.4508,.6129,1.5113;-1.9391,2.4274,.6288;-1.7242,3.0464,1.3335;1.0564,-.6835,.7954;-1.8856,1.5343,1.054;-1.8519,-1.5414,-.6239;-2.6178,-2.0201,-.9551;.1779,-3.2339,-.03;.8663,-2.7517,-.5422;.2331,2.3393,-.8943;.2378,3.103,-1.4806;1.919,-1.761,-1.5278;1.2489,-1.0903,-1.8057;2.5004,-1.2933,-.9209;-1.6992,-.0125,1.697;-.7243,-.0703,1.781;-1.8899,-.5723,.9202;2.0851,2.1956,1.1015;1.4706,2.3411,.3508;2.9297,1.9965,.687; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 602.4872721323 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 3.096e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0485,-.0669,-2.2385;.0659,.7871,-1.7755;-.7648,-.5175,-1.7567;.36,-3.0056,.8874;-1.1753,-2.227,-.4108;-.6012,2.4137,-.3593;1.0558,-.2732,1.666;1.4508,.6129,1.5113;-1.9391,2.4274,.6288;-1.7242,3.0464,1.3335;1.0564,-.6835,.7954;-1.8856,1.5343,1.054;-1.8519,-1.5414,-.6239;-2.6178,-2.0201,-.9551;.1779,-3.2339,-.03;.8663,-2.7517,-.5422;.2331,2.3393,-.8943;.2378,3.103,-1.4806;1.919,-1.761,-1.5278;1.2489,-1.0903,-1.8057;2.5004,-1.2933,-.9209;-1.6992,-.0125,1.697;-.7243,-.0703,1.781;-1.8899,-.5723,.9202;2.0851,2.1956,1.1015;1.4706,2.3411,.3508;2.9297,1.9965,.687; 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 1958 GEPOL Volume 1051.3072 GEPOL Surface-area 850.6631 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58917978 602.48727213 -1289.07645191 -2146.26152234 857.18507043 -0.08603857 -1368.88017998 682.29100020 2.00629963 45.000097336416 45.000097336416 90.000194672832 -45.101749971729 -4.021428593925 -49.123178565654 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3539 -530.2771 -530.1183 -530.0769 -530.0472 -530.0321 -530.0082 -529.8333 -529.7940 -30.5601 -30.4131 -30.1683 -30.1410 -29.9984 -29.8911 -29.6940 -29.4824 -29.4441 -16.2225 -16.2005 -15.9816 -15.8803 -15.8357 -15.7738 -15.7263 -15.6327 -15.5908 -13.2269 -13.1373 -12.7151 -12.4589 -12.3461 -12.2394 -11.9363 -11.8800 -11.4550 -10.1956 -10.1560 -10.0562 -9.9842 -9.9522 -9.9330 -9.8902 -9.7474 -9.7278 2.4386 3.8386 4.1977 4.9403 5.0628 5.2684 6.1080 6.5588 7.1988 7.8919 8.3543 8.6663 8.8714 9.0934 9.5014 9.6782 9.8173 10.1517 22.1852 22.3010 22.6024 22.9759 23.3455 23.8315 24.0341 24.5658 24.9033 25.0239 25.1516 25.5046 25.9761 26.2500 26.3305 26.6808 27.1575 27.5156 27.6711 27.8956 28.2062 28.5784 28.8290 29.0835 29.6006 30.5040 30.7907 31.2191 31.5109 31.7912 31.9345 32.2716 32.6689 32.8549 33.2604 33.5041 33.6883 33.8611 34.6073 35.2891 36.3170 37.5950 38.7398 39.1394 39.8054 46.8460 47.5962 47.7716 48.1235 48.2116 48.3172 48.3484 48.3811 48.4273 48.4941 48.5473 48.5880 48.6071 48.6812 48.7554 48.8174 48.8579 48.8730 49.0090 49.0661 49.1645 49.2741 49.4513 49.4957 50.2168 50.4216 51.1852 51.4494 52.9925 53.2181 53.2948 54.1474 54.3531 54.6732 55.0805 55.4434 67.8028 68.2049 68.8002 68.9338 69.5021 69.8009 70.0298 70.6220 70.7325 73.9659 74.1841 74.6344 74.7433 74.9949 75.2066 75.2492 75.7553 76.2235 687.1026 688.7240 689.6248 693.2290 693.9379 694.9777 695.5398 696.4184 696.7637 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.945995 0.457420 0.450645 0.460639 0.466165 0.473640 -0.921137 0.454984 -0.918640 0.459084 0.442707 0.462140 -0.897230 0.468462 -0.912388 0.461367 -0.898551 0.470086 -0.916444 0.459364 0.458816 -0.947401 0.449949 0.453369 -0.912647 0.462599 0.458996 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9460 0.5426 0.5494 0.5394 0.5338 0.5264 8.9211 0.5450 8.9186 0.5409 0.5573 0.5379 8.8972 0.5315 8.9124 0.5386 8.8986 0.5299 8.9164 0.5406 0.5412 8.9474 0.5501 0.5466 8.9126 0.5374 0.5410 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9460 0.4574 0.4506 0.4606 0.4662 0.4736 -0.9211 0.4550 -0.9186 0.4591 0.4427 0.4621 -0.8972 0.4685 -0.9124 0.4614 -0.8986 0.4701 -0.9164 0.4594 0.4588 -0.9474 0.4499 0.4534 -0.9126 0.4626 0.4590 1.5967 0.8153 0.8185 0.7743 0.8071 0.8007 1.6120 0.8224 1.6256 0.7735 0.8062 0.8150 1.6857 0.7659 1.6345 0.8139 1.6943 0.7637 1.6287 0.8174 0.7764 1.5971 0.8238 0.8171 1.6308 0.8096 0.7740 1.5967 0.8153 0.8185 0.7743 0.8071 0.8007 1.6120 0.8224 1.6256 0.7735 0.8062 0.8150 1.6857 0.7659 1.6345 0.8139 1.6943 0.7637 1.6287 0.8174 0.7764 1.5971 0.8238 0.8171 1.6308 0.8096 0.7740 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6809 0.6971 0.1710 0.1343 0.1204 0.7700 0.6376 0.1656 0.1825 0.6147 0.6636 0.7582 0.1464 0.1604 0.7741 0.6359 0.1794 0.7637 0.1270 0.6559 0.1573 0.7620 0.1412 0.6456 0.7711 0.6785 0.6905 0.6661 0.7749 0 1 0 2 0 19 1 16 2 12 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 16 25 18 19 18 20 21 22 21 23 24 25 24 26 -0.010530157 -686.523222753936 0.78175 0.00288 0.78463 1.21276 0.12752 1.34028 -0.20304 -0.10014 -0.30318 1.58238 4.02208 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0592,-.0684,-2.238;.0582,.7866,-1.778;-.7705,-.5196,-1.7476;.3727,-3.0314,.8774;-1.1675,-2.2285,-.4061;-.604,2.419,-.3616;1.0497,-.2682,1.6837;1.4416,.618,1.52;-1.9427,2.4357,.6298;-1.7222,3.051,1.3362;1.057,-.6901,.8183;-1.8891,1.5416,1.0529;-1.8371,-1.5374,-.6249;-2.6076,-2.0092,-.9559;.1815,-3.2448,-.0417;.8723,-2.7641,-.5523;.2296,2.3435,-.8969;.24,3.1129,-1.4756;1.9232,-1.7672,-1.5298;1.2536,-1.1015,-1.8138;2.4937,-1.293,-.9172;-1.7024,-.0059,1.6945;-.7276,-.0613,1.7849;-1.8855,-.5649,.9151;2.0851,2.1956,1.0955;1.4675,2.3416,.3474;2.9254,1.9867,.6763; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 602.0257607770 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 3.106e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0592,-.0684,-2.238;.0582,.7866,-1.778;-.7705,-.5196,-1.7476;.3727,-3.0314,.8774;-1.1675,-2.2285,-.4061;-.604,2.419,-.3616;1.0497,-.2682,1.6837;1.4416,.618,1.52;-1.9427,2.4357,.6298;-1.7222,3.051,1.3362;1.057,-.6901,.8183;-1.8891,1.5416,1.0529;-1.8371,-1.5374,-.6249;-2.6076,-2.0092,-.9559;.1815,-3.2448,-.0417;.8723,-2.7641,-.5523;.2296,2.3435,-.8969;.24,3.1129,-1.4756;1.9232,-1.7672,-1.5298;1.2536,-1.1015,-1.8138;2.4937,-1.293,-.9172;-1.7024,-.0059,1.6945;-.7276,-.0613,1.7849;-1.8855,-.5649,.9151;2.0851,2.1956,1.0955;1.4675,2.3416,.3474;2.9254,1.9867,.6763; 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 1953 GEPOL Volume 1051.8847 GEPOL Surface-area 851.1632 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -686.58917365 602.02576078 -1288.61493443 -2145.34891510 856.73398067 -0.08632567 -1368.88086454 682.29169089 2.00629860 45.000086251220 45.000086251220 90.000172502440 -45.101768235650 -4.021372942729 -49.123141178379 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3524 -530.2892 -530.1214 -530.0778 -530.0540 -530.0469 -530.0176 -529.8025 -529.7892 -30.5583 -30.4194 -30.1655 -30.1435 -30.0072 -29.8821 -29.6961 -29.4757 -29.4380 -16.2209 -16.2013 -15.9812 -15.8746 -15.8280 -15.7706 -15.7238 -15.6237 -15.5885 -13.2380 -13.1349 -12.7172 -12.4680 -12.3414 -12.2418 -11.9435 -11.8791 -11.4450 -10.1924 -10.1599 -10.0637 -9.9844 -9.9522 -9.9386 -9.8886 -9.7331 -9.7243 2.4311 3.8291 4.1944 4.9433 5.0665 5.2684 6.0952 6.5705 7.2097 7.9051 8.3488 8.6572 8.8583 9.1100 9.5207 9.6762 9.8000 10.1399 22.1837 22.2928 22.6092 22.9627 23.3461 23.8357 24.0375 24.5549 24.9070 25.0183 25.1515 25.5044 25.9811 26.2519 26.3527 26.6766 27.1653 27.5041 27.6716 27.8854 28.2187 28.5719 28.8030 29.0886 29.6083 30.5307 30.8197 31.2251 31.4928 31.7988 31.9393 32.2835 32.6433 32.8441 33.2290 33.4774 33.6630 33.8181 34.5562 35.2870 36.3213 37.5988 38.7031 39.1379 39.8258 46.8337 47.6126 47.7703 48.1264 48.2040 48.3107 48.3378 48.3640 48.4234 48.5038 48.5530 48.5707 48.6098 48.6788 48.7471 48.8228 48.8671 48.8751 49.0094 49.0680 49.1690 49.2637 49.4482 49.4946 50.1414 50.4289 51.1729 51.4497 52.9743 53.2340 53.2964 54.1514 54.3825 54.6592 55.0705 55.4316 67.7710 68.1505 68.8083 68.9194 69.4971 69.7436 70.0109 70.6429 70.8767 73.8985 74.1917 74.6684 74.7432 74.9815 75.1378 75.2421 75.7272 76.1916 687.0913 688.7211 689.6236 693.2057 693.9343 694.9744 695.5405 696.4185 696.7310 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.947950 0.456363 0.450988 0.460839 0.466753 0.473379 -0.920878 0.455039 -0.918668 0.458905 0.443446 0.462019 -0.896656 0.468914 -0.912392 0.461450 -0.898433 0.470011 -0.915244 0.458584 0.459378 -0.947864 0.449956 0.453460 -0.912786 0.462498 0.458890 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9480 0.5436 0.5490 0.5392 0.5332 0.5266 8.9209 0.5450 8.9187 0.5411 0.5566 0.5380 8.8967 0.5311 8.9124 0.5386 8.8984 0.5300 8.9152 0.5414 0.5406 8.9479 0.5500 0.5465 8.9128 0.5375 0.5411 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9480 0.4564 0.4510 0.4608 0.4668 0.4734 -0.9209 0.4550 -0.9187 0.4589 0.4434 0.4620 -0.8967 0.4689 -0.9124 0.4614 -0.8984 0.4700 -0.9152 0.4586 0.4594 -0.9479 0.4500 0.4535 -0.9128 0.4625 0.4589 1.5938 0.8161 0.8186 0.7739 0.8066 0.8010 1.6126 0.8222 1.6255 0.7736 0.8049 0.8151 1.6877 0.7654 1.6346 0.8137 1.6941 0.7638 1.6303 0.8184 0.7758 1.5966 0.8238 0.8169 1.6305 0.8098 0.7741 1.5938 0.8161 0.8186 0.7739 0.8066 0.8010 1.6126 0.8222 1.6255 0.7736 0.8049 0.8151 1.6877 0.7654 1.6346 0.8137 1.6941 0.7638 1.6303 0.8184 0.7758 1.5966 0.8238 0.8169 1.6305 0.8098 0.7741 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.6830 0.6944 0.1688 0.1331 0.1233 0.7701 0.6368 0.1659 0.1820 0.6155 0.6637 0.7588 0.1469 0.1601 0.7743 0.6361 0.1794 0.7632 0.1270 0.6558 0.1574 0.7621 0.1416 0.6490 0.7708 0.6780 0.6904 0.6660 0.7750 0 1 0 2 0 19 1 16 2 12 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 16 25 18 19 18 20 21 22 21 23 24 25 24 26 -0.010508785 -686.523265715535 0.79302 0.00795 0.80097 1.18877 0.10999 1.29876 -0.18630 -0.09550 -0.28180 1.55169 3.94409 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0627,-.0687,-2.2409;.0544,.7864,-1.7817;-.7703,-.5229,-1.7471;.3735,-3.0368,.875;-1.1612,-2.2302,-.411;-.6049,2.4233,-.362;1.0477,-.2695,1.6876;1.4427,.615,1.5211;-1.9434,2.44,.6304;-1.7217,3.0554,1.3362;1.0567,-.6963,.8247;-1.8899,1.5454,1.0532;-1.8325,-1.5377,-.62;-2.6027,-2.0068,-.956;.1842,-3.2499,-.0441;.8737,-2.766,-.5543;.2285,2.3465,-.8975;.2392,3.1152,-1.4769;1.9238,-1.765,-1.5309;1.2533,-1.0968,-1.8101;2.4935,-1.2948,-.9142;-1.7038,-.002,1.6946;-.7293,-.06,1.7873;-1.8869,-.5634,.9169;2.0838,2.1932,1.0933;1.466,2.3395,.3453;2.9242,1.9835,.6739; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 601.8323051176 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 3.109e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0627,-.0687,-2.2409;.0544,.7864,-1.7817;-.7703,-.5229,-1.7471;.3735,-3.0368,.875;-1.1612,-2.2302,-.411;-.6049,2.4233,-.362;1.0477,-.2695,1.6876;1.4427,.615,1.5211;-1.9434,2.44,.6304;-1.7217,3.0554,1.3362;1.0567,-.6963,.8247;-1.8899,1.5454,1.0532;-1.8325,-1.5377,-.62;-2.6027,-2.0068,-.956;.1842,-3.2499,-.0441;.8737,-2.766,-.5543;.2285,2.3465,-.8975;.2392,3.1152,-1.4769;1.9238,-1.765,-1.5309;1.2533,-1.0968,-1.8101;2.4935,-1.2948,-.9142;-1.7038,-.002,1.6946;-.7293,-.06,1.7873;-1.8869,-.5634,.9169;2.0838,2.1932,1.0933;1.466,2.3395,.3453;2.9242,1.9835,.6739; 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 1954 GEPOL Volume 1052.0149 GEPOL Surface-area 851.3331 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.58905647 601.83230512 -1288.42136158 -2144.96178817 856.54042659 -0.08651671 -1368.87570481 682.28664835 2.00630587 45.000084515648 45.000084515648 90.000169031297 -45.101426188862 -4.021297922395 -49.122724111256 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3535 -530.3014 -530.1196 -530.0739 -530.0618 -530.0413 -530.0086 -529.7903 -529.7839 -30.5563 -30.4205 -30.1606 -30.1402 -30.0051 -29.8811 -29.6922 -29.4736 -29.4350 -16.2214 -16.2026 -15.9764 -15.8713 -15.8264 -15.7716 -15.7232 -15.6197 -15.5897 -13.2347 -13.1360 -12.7151 -12.4664 -12.3373 -12.2381 -11.9404 -11.8781 -11.4426 -10.1917 -10.1635 -10.0630 -9.9809 -9.9498 -9.9386 -9.8874 -9.7341 -9.7208 2.4287 3.8262 4.1938 4.9429 5.0662 5.2705 6.0967 6.5643 7.2120 7.9048 8.3469 8.6563 8.8564 9.1073 9.5211 9.6724 9.7868 10.1367 22.1933 22.2965 22.6095 22.9701 23.3502 23.8342 24.0410 24.5549 24.9090 25.0178 25.1535 25.5044 25.9880 26.2539 26.3499 26.6755 27.1617 27.5016 27.6685 27.8888 28.2155 28.5645 28.7882 29.0767 29.6044 30.5433 30.8155 31.2241 31.4864 31.7954 31.9371 32.2808 32.6327 32.8449 33.2298 33.4701 33.6477 33.8228 34.5485 35.2786 36.3204 37.5863 38.7042 39.1377 39.8206 46.8273 47.6191 47.7724 48.1269 48.2034 48.3165 48.3417 48.3681 48.4245 48.5072 48.5540 48.5685 48.6118 48.6825 48.7434 48.8254 48.8660 48.8748 49.0121 49.0704 49.1728 49.2687 49.4510 49.4961 50.1338 50.4228 51.1745 51.4501 52.9729 53.2301 53.2934 54.1565 54.3799 54.6564 55.0709 55.4246 67.7682 68.1474 68.8090 68.9240 69.5006 69.7437 70.0108 70.6491 70.8675 73.9046 74.2048 74.6441 74.7177 74.9687 75.0774 75.2131 75.7260 76.1894 687.0804 688.7155 689.6298 693.2007 693.9393 694.9722 695.5342 696.4174 696.7270 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.947612 0.456194 0.450993 0.460841 0.466850 0.473348 -0.920823 0.455040 -0.918720 0.458859 0.443486 0.462030 -0.896705 0.468997 -0.912259 0.461455 -0.898532 0.469972 -0.915441 0.458605 0.459407 -0.947905 0.449938 0.453511 -0.912869 0.462465 0.458873 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9476 0.5438 0.5490 0.5392 0.5332 0.5267 8.9208 0.5450 8.9187 0.5411 0.5565 0.5380 8.8967 0.5310 8.9123 0.5385 8.8985 0.5300 8.9154 0.5414 0.5406 8.9479 0.5501 0.5465 8.9129 0.5375 0.5411 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9476 0.4562 0.4510 0.4608 0.4668 0.4733 -0.9208 0.4550 -0.9187 0.4589 0.4435 0.4620 -0.8967 0.4690 -0.9123 0.4615 -0.8985 0.4700 -0.9154 0.4586 0.4594 -0.9479 0.4499 0.4535 -0.9129 0.4625 0.4589 1.5941 0.8162 0.8186 0.7739 0.8065 0.8010 1.6126 0.8222 1.6255 0.7736 0.8048 0.8151 1.6879 0.7654 1.6348 0.8137 1.6938 0.7638 1.6300 0.8183 0.7758 1.5966 0.8238 0.8168 1.6303 0.8098 0.7741 1.5941 0.8162 0.8186 0.7739 0.8065 0.8010 1.6126 0.8222 1.6255 0.7736 0.8048 0.8151 1.6879 0.7654 1.6348 0.8137 1.6938 0.7638 1.6300 0.8183 0.7758 1.5966 0.8238 0.8168 1.6303 0.8098 0.7741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6837 0.6941 0.1688 0.1325 0.1236 0.7701 0.6366 0.1660 0.1820 0.6156 0.6637 0.7589 0.1470 0.1601 0.7743 0.6360 0.1794 0.7632 0.1270 0.6558 0.1573 0.7622 0.1418 0.6488 0.7708 0.6780 0.6903 0.6658 0.7751 0 1 0 2 0 19 1 16 2 12 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 16 25 18 19 18 20 21 22 21 23 24 25 24 26 -0.010500304 -686.523182752540 0.79862 0.00761 0.80622 1.17877 0.10680 1.28556 -0.18665 -0.09607 -0.28273 1.54357 3.92344 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0606,-.069,-2.2436;.0561,.7853,-1.7835;-.7701,-.523,-1.7531;.3749,-3.0353,.8758;-1.1608,-2.2294,-.404;-.6057,2.4251,-.3623;1.0492,-.275,1.6859;1.4443,.6098,1.5218;-1.9428,2.4414,.6315;-1.7225,3.0588,1.336;1.0536,-.6981,.8217;-1.8891,1.5471,1.0553;-1.8314,-1.5385,-.6208;-2.6006,-2.0109,-.954;.1842,-3.2502,-.0427;.873,-2.7678,-.5552;.228,2.3488,-.8976;.2374,3.1162,-1.4785;1.9224,-1.7612,-1.5272;1.2526,-1.0915,-1.8091;2.4952,-1.2908,-.9135;-1.704,-.0015,1.6953;-.7294,-.0598,1.7863;-1.8886,-.5603,.9161;2.0818,2.189,1.0929;1.4652,2.3357,.3438;2.9236,1.9819,.6753; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 601.8592160930 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 3.110e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0606,-.069,-2.2436;.0561,.7853,-1.7835;-.7701,-.523,-1.7531;.3749,-3.0353,.8758;-1.1608,-2.2294,-.404;-.6057,2.4251,-.3623;1.0492,-.275,1.6859;1.4443,.6098,1.5218;-1.9428,2.4414,.6315;-1.7225,3.0588,1.336;1.0536,-.6981,.8217;-1.8891,1.5471,1.0553;-1.8314,-1.5385,-.6208;-2.6006,-2.0109,-.954;.1842,-3.2502,-.0427;.873,-2.7678,-.5552;.228,2.3488,-.8976;.2374,3.1162,-1.4785;1.9224,-1.7612,-1.5272;1.2526,-1.0915,-1.8091;2.4952,-1.2908,-.9135;-1.704,-.0015,1.6953;-.7294,-.0598,1.7863;-1.8886,-.5603,.9161;2.0818,2.189,1.0929;1.4652,2.3357,.3438;2.9236,1.9819,.6753; 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 1958 GEPOL Volume 1052.1314 GEPOL Surface-area 851.4879 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.58919774 601.85921609 -1288.44841384 -2145.02247159 856.57405775 -0.08620347 -1368.87650592 682.28730818 2.00630510 45.000082745636 45.000082745636 90.000165491273 -45.100986230982 -4.021262890976 -49.122249121958 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3464 -530.2850 -530.1260 -530.0756 -530.0521 -530.0471 -530.0192 -529.8299 -529.7924 -30.5548 -30.4169 -30.1626 -30.1368 -30.0004 -29.8880 -29.6916 -29.4806 -29.4402 -16.2186 -16.1990 -15.9766 -15.8729 -15.8309 -15.7738 -15.7286 -15.6295 -15.5913 -13.2335 -13.1340 -12.7168 -12.4656 -12.3385 -12.2359 -11.9434 -11.8745 -11.4472 -10.1923 -10.1592 -10.0638 -9.9822 -9.9490 -9.9353 -9.8910 -9.7437 -9.7261 2.4319 3.8290 4.1953 4.9414 5.0667 5.2702 6.0909 6.5612 7.2046 7.9020 8.3491 8.6539 8.8540 9.1000 9.5142 9.6661 9.7774 10.1313 22.1986 22.3024 22.6041 22.9651 23.3526 23.8307 24.0480 24.5600 24.9059 25.0181 25.1476 25.5027 25.9866 26.2485 26.3429 26.6753 27.1574 27.4985 27.6727 27.8838 28.2082 28.5549 28.7872 29.0845 29.6074 30.5265 30.8021 31.2226 31.4882 31.7860 31.9299 32.2731 32.6248 32.8458 33.2357 33.4751 33.6531 33.8238 34.5532 35.2732 36.3065 37.5798 38.7232 39.1290 39.8149 46.8232 47.6121 47.7740 48.1297 48.2042 48.3178 48.3478 48.3750 48.4227 48.5039 48.5509 48.5719 48.6119 48.6840 48.7470 48.8197 48.8617 48.8674 49.0091 49.0673 49.1714 49.2698 49.4484 49.4934 50.1506 50.4139 51.1791 51.4436 52.9768 53.2257 53.2884 54.1569 54.3726 54.6327 55.0800 55.4184 67.7710 68.1474 68.8092 68.9267 69.4827 69.7656 70.0164 70.6117 70.8179 73.8860 74.2124 74.6748 74.7231 74.9672 75.0811 75.1794 75.7071 76.1823 687.0805 688.7084 689.6176 693.1955 693.9244 694.9542 695.5312 696.3978 696.7036 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.947087 0.456252 0.451178 0.460934 0.466673 0.473290 -0.921008 0.455043 -0.918756 0.458875 0.443397 0.462101 -0.896792 0.468920 -0.912218 0.461380 -0.898502 0.469913 -0.915606 0.458631 0.459283 -0.947708 0.449938 0.453571 -0.913017 0.462483 0.458833 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9471 0.5437 0.5488 0.5391 0.5333 0.5267 8.9210 0.5450 8.9188 0.5411 0.5566 0.5379 8.8968 0.5311 8.9122 0.5386 8.8985 0.5301 8.9156 0.5414 0.5407 8.9477 0.5501 0.5464 8.9130 0.5375 0.5412 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9471 0.4563 0.4512 0.4609 0.4667 0.4733 -0.9210 0.4550 -0.9188 0.4589 0.4434 0.4621 -0.8968 0.4689 -0.9122 0.4614 -0.8985 0.4699 -0.9156 0.4586 0.4593 -0.9477 0.4499 0.4536 -0.9130 0.4625 0.4588 1.5950 0.8162 0.8185 0.7738 0.8067 0.8010 1.6123 0.8222 1.6254 0.7736 0.8050 0.8150 1.6875 0.7654 1.6350 0.8138 1.6937 0.7638 1.6297 0.8181 0.7759 1.5969 0.8238 0.8167 1.6301 0.8099 0.7741 1.5950 0.8162 0.8185 0.7738 0.8067 0.8010 1.6123 0.8222 1.6254 0.7736 0.8050 0.8150 1.6875 0.7654 1.6350 0.8138 1.6937 0.7638 1.6297 0.8181 0.7759 1.5969 0.8238 0.8167 1.6301 0.8099 0.7741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6840 0.6942 0.1694 0.1321 0.1233 0.7700 0.6366 0.1662 0.1819 0.6157 0.6637 0.7587 0.1467 0.1600 0.7742 0.6360 0.1793 0.7633 0.1267 0.6559 0.1573 0.7622 0.1420 0.6481 0.7708 0.6782 0.6905 0.6656 0.7751 0 1 0 2 0 19 1 16 2 12 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 16 25 18 19 18 20 21 22 21 23 24 25 24 26 -0.010500597 -686.523329944315 0.79520 0.00470 0.79990 1.18650 0.10805 1.29455 -0.19042 -0.09774 -0.28816 1.54878 3.93669 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.063,-.0707,-2.2449;.055,.7849,-1.788;-.7707,-.5233,-1.7503;.3795,-3.0476,.873;-1.1572,-2.2309,-.4024;-.6072,2.428,-.3638;1.0464,-.2756,1.692;1.4405,.6086,1.5224;-1.9435,2.4469,.6325;-1.7207,3.0622,1.3381;1.0559,-.7063,.8312;-1.8915,1.5514,1.0537;-1.826,-1.5384,-.62;-2.5964,-2.009,-.9528;.1866,-3.2532,-.0476;.8769,-2.7692,-.5564;.226,2.351,-.8994;.2385,3.1217,-1.4764;1.9236,-1.7589,-1.5259;1.2523,-1.0929,-1.812;2.4915,-1.2849,-.9103;-1.7059,.0029,1.6942;-.7316,-.0549,1.7889;-1.8869,-.5577,.9155;2.0811,2.1855,1.0897;1.4621,2.3336,.3427;2.9203,1.9735,.6691; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 601.7398427718 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 3.113e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.027 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.063,-.0707,-2.2449;.055,.7849,-1.788;-.7707,-.5233,-1.7503;.3795,-3.0476,.873;-1.1572,-2.2309,-.4024;-.6072,2.428,-.3638;1.0464,-.2756,1.692;1.4405,.6086,1.5224;-1.9435,2.4469,.6325;-1.7207,3.0622,1.3381;1.0559,-.7063,.8312;-1.8915,1.5514,1.0537;-1.826,-1.5384,-.62;-2.5964,-2.009,-.9528;.1866,-3.2532,-.0476;.8769,-2.7692,-.5564;.226,2.351,-.8994;.2385,3.1217,-1.4764;1.9236,-1.7589,-1.5259;1.2523,-1.0929,-1.812;2.4915,-1.2849,-.9103;-1.7059,.0029,1.6942;-.7316,-.0549,1.7889;-1.8869,-.5577,.9155;2.0811,2.1855,1.0897;1.4621,2.3336,.3427;2.9203,1.9735,.6691; 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 1954 GEPOL Volume 1052.2978 GEPOL Surface-area 851.5039 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58915244 601.73984277 -1288.32899521 -2144.78865903 856.45966382 -0.08624608 -1368.87328448 682.28413204 2.00630972 45.000074533239 45.000074533239 90.000149066478 -45.100884561544 -4.021251857876 -49.122136419420 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3487 -530.2943 -530.1226 -530.0743 -530.0626 -530.0433 -530.0086 -529.8051 -529.7892 -30.5529 -30.4179 -30.1584 -30.1370 -30.0015 -29.8844 -29.6886 -29.4779 -29.4378 -16.2178 -16.1982 -15.9760 -15.8721 -15.8261 -15.7726 -15.7257 -15.6280 -15.5906 -13.2374 -13.1335 -12.7159 -12.4655 -12.3367 -12.2337 -11.9415 -11.8736 -11.4433 -10.1915 -10.1612 -10.0652 -9.9804 -9.9485 -9.9358 -9.8862 -9.7373 -9.7243 2.4302 3.8247 4.1916 4.9409 5.0722 5.2677 6.0879 6.5623 7.2112 7.9040 8.3492 8.6536 8.8548 9.1088 9.5178 9.6686 9.7781 10.1287 22.2006 22.3003 22.6088 22.9564 23.3536 23.8328 24.0556 24.5554 24.9069 25.0131 25.1392 25.5044 25.9875 26.2465 26.3481 26.6749 27.1610 27.4963 27.6732 27.8807 28.2124 28.5569 28.7829 29.0803 29.6121 30.5276 30.8125 31.2310 31.4812 31.7838 31.9358 32.2756 32.6125 32.8480 33.2202 33.4706 33.6446 33.8054 34.5393 35.2739 36.3128 37.5827 38.7172 39.1171 39.8230 46.8167 47.6202 47.7739 48.1325 48.2032 48.3178 48.3464 48.3746 48.4222 48.5062 48.5537 48.5682 48.6136 48.6851 48.7463 48.8215 48.8611 48.8707 49.0107 49.0682 49.1755 49.2679 49.4503 49.4934 50.1392 50.4193 51.1829 51.4504 52.9772 53.2288 53.2919 54.1606 54.3828 54.6179 55.0807 55.4157 67.7663 68.1380 68.8073 68.9146 69.4781 69.7582 70.0052 70.6158 70.8386 73.8650 74.2242 74.6955 74.7368 74.9747 75.0965 75.1767 75.6849 76.1693 687.0814 688.7037 689.6280 693.1900 693.9384 694.9650 695.5291 696.3930 696.7040 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.946845 0.455894 0.451355 0.461059 0.466852 0.473184 -0.920944 0.455002 -0.918785 0.458887 0.443376 0.462081 -0.896832 0.468918 -0.912096 0.461527 -0.898510 0.469872 -0.915709 0.458466 0.459381 -0.947657 0.449851 0.453566 -0.913110 0.462418 0.458799 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9468 0.5441 0.5486 0.5389 0.5331 0.5268 8.9209 0.5450 8.9188 0.5411 0.5566 0.5379 8.8968 0.5311 8.9121 0.5385 8.8985 0.5301 8.9157 0.5415 0.5406 8.9477 0.5501 0.5464 8.9131 0.5376 0.5412 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9468 0.4559 0.4514 0.4611 0.4669 0.4732 -0.9209 0.4550 -0.9188 0.4589 0.4434 0.4621 -0.8968 0.4689 -0.9121 0.4615 -0.8985 0.4699 -0.9157 0.4585 0.4594 -0.9477 0.4499 0.4536 -0.9131 0.4624 0.4588 1.5952 0.8164 0.8184 0.7736 0.8066 0.8011 1.6123 0.8223 1.6253 0.7736 0.8050 0.8150 1.6877 0.7654 1.6353 0.8136 1.6936 0.7639 1.6295 0.8183 0.7759 1.5969 0.8239 0.8167 1.6299 0.8100 0.7741 1.5952 0.8164 0.8184 0.7736 0.8066 0.8011 1.6123 0.8223 1.6253 0.7736 0.8050 0.8150 1.6877 0.7654 1.6353 0.8136 1.6936 0.7639 1.6295 0.8183 0.7759 1.5969 0.8239 0.8167 1.6299 0.8100 0.7741 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6850 0.6935 0.1695 0.1314 0.1240 0.7700 0.6362 0.1665 0.1817 0.6160 0.6637 0.7589 0.1467 0.1600 0.7742 0.6361 0.1792 0.7632 0.1266 0.6558 0.1572 0.7623 0.1424 0.6482 0.7706 0.6783 0.6906 0.6654 0.7751 0 1 0 2 0 19 1 16 2 12 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 16 25 18 19 18 20 21 22 21 23 24 25 24 26 -0.010493427 -686.523295661086 0.79864 0.00454 0.80318 1.17193 0.10326 1.27519 -0.18203 -0.09798 -0.28001 1.53284 3.89617 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0625,-.0706,-2.2444;.0526,.7857,-1.7881;-.7697,-.5244,-1.7499;.3795,-3.047,.8725;-1.1552,-2.232,-.4055;-.607,2.4295,-.3635;1.0465,-.2777,1.6936;1.4383,.6073,1.5233;-1.9438,2.4476,.6322;-1.7218,3.0653,1.336;1.0538,-.7075,.8325;-1.8883,1.5539,1.0562;-1.8257,-1.5395,-.6181;-2.5955,-2.0097,-.9532;.189,-3.2542,-.048;.8778,-2.7672,-.5559;.2255,2.3514,-.9;.2383,3.1219,-1.4771;1.9231,-1.7569,-1.5272;1.2518,-1.0905,-1.8093;2.4916,-1.2855,-.9105;-1.7057,.0043,1.694;-.7318,-.0567,1.7894;-1.8876,-.557,.9161;2.0804,2.1822,1.0883;1.4622,2.3319,.3411;2.92,1.9721,.6682; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 601.7726050939 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 3.110e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0625,-.0706,-2.2444;.0526,.7857,-1.7881;-.7697,-.5244,-1.7499;.3795,-3.047,.8725;-1.1552,-2.232,-.4055;-.607,2.4295,-.3635;1.0465,-.2777,1.6936;1.4383,.6073,1.5233;-1.9438,2.4476,.6322;-1.7218,3.0653,1.336;1.0538,-.7075,.8325;-1.8883,1.5539,1.0562;-1.8257,-1.5395,-.6181;-2.5955,-2.0097,-.9532;.189,-3.2542,-.048;.8778,-2.7672,-.5559;.2255,2.3514,-.9;.2383,3.1219,-1.4771;1.9231,-1.7569,-1.5272;1.2518,-1.0905,-1.8093;2.4916,-1.2855,-.9105;-1.7057,.0043,1.694;-.7318,-.0567,1.7894;-1.8876,-.557,.9161;2.0804,2.1822,1.0883;1.4622,2.3319,.3411;2.92,1.9721,.6682; 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 1955 GEPOL Volume 1052.1215 GEPOL Surface-area 851.4456 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58915445 601.77260509 -1288.36175954 -2144.84880830 856.48704875 -0.08635179 -1368.87966660 682.29051216 2.00630031 45.000076408713 45.000076408713 90.000152817426 -45.101621710370 -4.021311427847 -49.122933138217 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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48.4205 48.5055 48.5506 48.5676 48.6125 48.6831 48.7440 48.8210 48.8612 48.8669 49.0097 49.0709 49.1740 49.2707 49.4497 49.4921 50.1384 50.4154 51.1830 51.4539 52.9794 53.2295 53.2905 54.1601 54.3812 54.6264 55.0838 55.4163 67.7699 68.1575 68.8193 68.9324 69.4914 69.7692 70.0168 70.6195 70.8331 73.8911 74.2255 74.6800 74.7339 74.9782 75.1201 75.1788 75.6955 76.1856 687.0833 688.7088 689.6306 693.2042 693.9438 694.9723 695.5278 696.3967 696.7205 0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.946845 0.455957 0.451358 0.461072 0.466751 0.473193 -0.921099 0.455088 -0.918817 0.458865 0.443425 0.462135 -0.896727 0.468905 -0.912171 0.461542 -0.898481 0.469871 -0.915809 0.458549 0.459306 -0.947617 0.449838 0.453571 -0.913144 0.462495 0.458789 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9468 0.5440 0.5486 0.5389 0.5332 0.5268 8.9211 0.5449 8.9188 0.5411 0.5566 0.5379 8.8967 0.5311 8.9122 0.5385 8.8985 0.5301 8.9158 0.5415 0.5407 8.9476 0.5502 0.5464 8.9131 0.5375 0.5412 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9468 0.4560 0.4514 0.4611 0.4668 0.4732 -0.9211 0.4551 -0.9188 0.4589 0.4434 0.4621 -0.8967 0.4689 -0.9122 0.4615 -0.8985 0.4699 -0.9158 0.4585 0.4593 -0.9476 0.4498 0.4536 -0.9131 0.4625 0.4588 1.5952 0.8163 0.8184 0.7736 0.8067 0.8011 1.6122 0.8222 1.6252 0.7736 0.8050 0.8149 1.6878 0.7654 1.6352 0.8136 1.6936 0.7639 1.6293 0.8183 0.7759 1.5969 0.8239 0.8167 1.6299 0.8099 0.7741 1.5952 0.8163 0.8184 0.7736 0.8067 0.8011 1.6122 0.8222 1.6252 0.7736 0.8050 0.8149 1.6878 0.7654 1.6352 0.8136 1.6936 0.7639 1.6293 0.8183 0.7759 1.5969 0.8239 0.8167 1.6299 0.8099 0.7741 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6849 0.6935 0.1697 0.1314 0.1240 0.7700 0.6364 0.1664 0.1817 0.6160 0.6636 0.7589 0.1468 0.1600 0.7743 0.6361 0.1791 0.7633 0.1265 0.6558 0.1572 0.7623 0.1424 0.6480 0.7707 0.6783 0.6907 0.6653 0.7751 0 1 0 2 0 19 1 16 2 12 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 11 21 12 13 12 23 14 15 15 18 16 17 16 25 18 19 18 20 21 22 21 23 24 25 24 26 -0.010494354 -686.523301023569 0.79545 0.00373 0.79919 1.17917 0.10474 1.28391 -0.18196 -0.09856 -0.28052 1.53812 3.90959 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0625,-.0706,-2.2444;.0526,.7857,-1.7881;-.7697,-.5244,-1.7499;.3795,-3.047,.8725;-1.1552,-2.232,-.4055;-.607,2.4295,-.3635;1.0465,-.2777,1.6936;1.4383,.6073,1.5233;-1.9438,2.4476,.6322;-1.7218,3.0653,1.336;1.0538,-.7075,.8325;-1.8883,1.5539,1.0562;-1.8257,-1.5395,-.6181;-2.5955,-2.0097,-.9532;.189,-3.2542,-.048;.8778,-2.7672,-.5559;.2255,2.3514,-.9;.2383,3.1219,-1.4771;1.9231,-1.7569,-1.5272;1.2518,-1.0905,-1.8093;2.4916,-1.2855,-.9105;-1.7057,.0043,1.694;-.7318,-.0567,1.7894;-1.8876,-.557,.9161;2.0804,2.1822,1.0883;1.4622,2.3319,.3411;2.92,1.9721,.6682; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 601.7726050939 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 3.110e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:-.0625,-.0706,-2.2444;.0526,.7857,-1.7881;-.7697,-.5244,-1.7499;.3795,-3.047,.8725;-1.1552,-2.232,-.4055;-.607,2.4295,-.3635;1.0465,-.2777,1.6936;1.4383,.6073,1.5233;-1.9438,2.4476,.6322;-1.7218,3.0653,1.336;1.0538,-.7075,.8325;-1.8883,1.5539,1.0562;-1.8257,-1.5395,-.6181;-2.5955,-2.0097,-.9532;.189,-3.2542,-.048;.8778,-2.7672,-.5559;.2255,2.3514,-.9;.2383,3.1219,-1.4771;1.9231,-1.7569,-1.5272;1.2518,-1.0905,-1.8093;2.4916,-1.2855,-.9105;-1.7057,.0043,1.694;-.7318,-.0567,1.7894;-1.8876,-.557,.9161;2.0804,2.1822,1.0883;1.4622,2.3319,.3411;2.92,1.9721,.6682; 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 1955 GEPOL Volume 1052.1215 GEPOL Surface-area 851.4456 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.58914243 601.77260509 -1288.36174753 -2144.84811291 856.48636539 -0.08635209 -1368.87886025 682.28971782 2.00630146 45.000076408587 45.000076408587 90.000152817174 -45.101599346528 -4.021310665847 -49.122910012375 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3487 -530.2951 -530.1228 -530.0727 -530.0568 -530.0430 -530.0090 -529.8086 -529.7886 -30.5545 -30.4194 -30.1600 -30.1393 -30.0031 -29.8880 -29.6900 -29.4800 -29.4393 -16.2190 -16.1992 -15.9772 -15.8727 -15.8268 -15.7770 -15.7262 -15.6279 -15.5910 -13.2358 -13.1340 -12.7173 -12.4666 -12.3387 -12.2339 -11.9428 -11.8745 -11.4451 -10.1917 -10.1620 -10.0648 -9.9816 -9.9482 -9.9367 -9.8856 -9.7402 -9.7255 2.4309 3.8253 4.1932 4.9416 5.0746 5.2708 6.0893 6.5636 7.2126 7.9021 8.3512 8.6599 8.8590 9.1124 9.5153 9.6744 9.7839 10.1345 22.2030 22.2989 22.6100 22.9605 23.3550 23.8298 24.0515 24.5561 24.9080 25.0140 25.1420 25.5059 25.9905 26.2489 26.3497 26.6779 27.1604 27.4987 27.6739 27.8851 28.2141 28.5551 28.7807 29.0778 29.6117 30.5344 30.8132 31.2379 31.4850 31.7860 31.9361 32.2771 32.6202 32.8486 33.2268 33.4714 33.6447 33.8161 34.5458 35.2740 36.2991 37.5796 38.7153 39.1200 39.8203 46.8207 47.6207 47.7760 48.1314 48.2044 48.3189 48.3459 48.3732 48.4208 48.5058 48.5508 48.5679 48.6128 48.6834 48.7445 48.8212 48.8615 48.8673 49.0099 49.0712 49.1745 49.2712 49.4501 49.4923 50.1390 50.4158 51.1832 51.4542 52.9797 53.2296 53.2907 54.1603 54.3814 54.6267 55.0840 55.4165 67.7703 68.1580 68.8197 68.9327 69.4917 69.7695 70.0171 70.6197 70.8334 73.8915 74.2259 74.6801 74.7341 74.9784 75.1207 75.1791 75.6957 76.1857 687.0841 688.7094 689.6314 693.2046 693.9450 694.9730 695.5284 696.3972 696.7215 -0.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H -0.946837 0.455951 0.451355 0.461069 0.466751 0.473191 -0.921091 0.455081 -0.918812 0.458866 0.443424 0.462129 -0.896748 0.468911 -0.912152 0.461526 -0.898476 0.469869 -0.915794 0.458553 0.459293 -0.947603 0.449834 0.453567 -0.913127 0.462489 0.458781 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9468 0.5440 0.5486 0.5389 0.5332 0.5268 8.9211 0.5449 8.9188 0.5411 0.5566 0.5379 8.8967 0.5311 8.9122 0.5385 8.8985 0.5301 8.9158 0.5414 0.5407 8.9476 0.5502 0.5464 8.9131 0.5375 0.5412 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9468 0.4560 0.4514 0.4611 0.4668 0.4732 -0.9211 0.4551 -0.9188 0.4589 0.4434 0.4621 -0.8967 0.4689 -0.9122 0.4615 -0.8985 0.4699 -0.9158 0.4586 0.4593 -0.9476 0.4498 0.4536 -0.9131 0.4625 0.4588 1.5952 0.8163 0.8184 0.7736 0.8067 0.8011 1.6122 0.8222 1.6252 0.7736 0.8050 0.8149 1.6877 0.7654 1.6353 0.8136 1.6936 0.7639 1.6293 0.8183 0.7759 1.5969 0.8239 0.8167 1.6299 0.8099 0.7741 1.5952 0.8163 0.8184 0.7736 0.8067 0.8011 1.6122 0.8222 1.6252 0.7736 0.8050 0.8149 1.6877 0.7654 1.6353 0.8136 1.6936 0.7639 1.6293 0.8183 0.7759 1.5969 0.8239 0.8167 1.6299 0.8099 0.7741 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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