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:2.256,-.6556,.0357;2.0334,.2843,-.1841;3.2162,-.7021,.0739;-3.0571,.9735,-.7514;-1.8137,-.9803,-.3573;-.082,-1.9988,-1.4729;1.4893,1.813,-.6712;.9895,1.5196,-1.4621;-.6958,2.1107,1.0481;-1.0239,2.9661,1.3431;.7894,2.0126,-.0214;-.5622,1.5652,1.8676;-1.477,-1.8892,-.1892;-2.2472,-2.4655,-.187;-2.1382,.6869,-.7196;-1.6971,1.2522,-.0423;.7177,-1.8417,-2.005;1.3605,-1.512,-1.3502;-.0888,.7512,-2.7106;-.8909,.8042,-2.1634;.2167,-.1686,-2.5721;.4033,-1.6772,1.8514;-.3218,-1.8162,1.2116;1.1357,-1.3432,1.2994;-.2989,.5549,3.1595;.519,.8741,3.5572;-.0431,-.2899,2.71; 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 616.0558935578 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 3.053e-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:2.256,-.6556,.0357;2.0334,.2843,-.1841;3.2162,-.7021,.0739;-3.0571,.9735,-.7514;-1.8137,-.9803,-.3573;-.082,-1.9988,-1.4729;1.4893,1.813,-.6712;.9895,1.5196,-1.4621;-.6958,2.1107,1.0481;-1.0239,2.9661,1.3431;.7894,2.0126,-.0214;-.5622,1.5652,1.8676;-1.477,-1.8892,-.1892;-2.2472,-2.4655,-.187;-2.1382,.6869,-.7196;-1.6971,1.2522,-.0423;.7177,-1.8417,-2.005;1.3605,-1.512,-1.3502;-.0888,.7512,-2.7106;-.8909,.8042,-2.1634;.2167,-.1686,-2.5721;.4033,-1.6772,1.8514;-.3218,-1.8162,1.2116;1.1357,-1.3432,1.2994;-.2989,.5549,3.1595;.519,.8741,3.5572;-.0431,-.2899,2.71; 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 1934 GEPOL Volume 1037.6265 GEPOL Surface-area 807.0129 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59800561 616.05589356 -1302.65389917 -2174.37445257 871.72055340 -0.07307295 -1368.85303941 682.25503380 2.00636561 44.999992157216 44.999992157216 89.999984314433 -45.098889329437 -4.025458224457 -49.124347553894 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 -530.3493 -530.3413 -530.2872 -530.2036 -530.0631 -529.8382 -529.8253 -529.8029 -529.7821 -30.6130 -30.3138 -30.2882 -30.1548 -29.8685 -29.8323 -29.6946 -29.5222 -29.3385 -16.3710 -16.1697 -16.0890 -16.0615 -15.8274 -15.7300 -15.6236 -15.5541 -15.5080 -13.5799 -13.2098 -12.7833 -12.4756 -12.3273 -12.0605 -11.8839 -11.7121 -11.2277 -10.2826 -10.2143 -10.1314 -10.0882 -9.9858 -9.8393 -9.7843 -9.7591 -9.6591 2.7997 4.1210 4.2059 4.6184 5.3118 5.5562 6.5103 6.6147 7.4289 7.9658 8.6327 8.8535 8.8703 9.2003 9.5095 9.5923 9.9710 10.1619 22.1152 22.4033 22.6092 23.4521 23.6079 23.8508 24.0244 24.5475 24.6815 24.8542 25.3083 25.6083 25.9466 26.3310 26.6037 26.8260 27.2901 27.6774 27.8733 27.9914 28.1892 28.8139 29.1278 29.4505 30.2764 30.5068 30.9192 31.3116 31.4521 31.5778 32.0127 32.2969 32.8389 33.0962 33.3972 33.7107 33.8537 34.2638 35.3950 36.1143 37.5594 38.1229 38.6441 39.4780 40.4909 46.4347 47.4955 48.2072 48.2383 48.2532 48.2988 48.3316 48.3476 48.4733 48.5085 48.5977 48.6292 48.6557 48.7010 48.7731 48.8911 48.9208 48.9529 49.0367 49.1380 49.4197 49.4543 49.5745 50.0669 50.3277 50.8861 51.8358 52.5212 53.1669 53.8151 54.1447 54.3512 54.5966 54.7941 55.1989 55.8387 67.9572 68.5908 69.2615 69.2946 69.6341 69.8254 70.2663 70.3639 70.6194 73.6418 74.0612 74.4543 74.7464 74.9085 75.0009 75.3786 75.8211 76.3673 686.6036 689.0306 691.3107 693.3131 694.0538 695.0693 695.5743 696.0187 696.5067 -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 -0.902933 0.465378 0.466851 0.470889 0.472441 0.447908 -0.944069 0.445343 -0.900590 0.470863 0.454890 0.474293 -0.897546 0.468964 -0.897811 0.476931 -0.939289 0.448652 -0.941092 0.447644 0.442512 -0.945038 0.455298 0.454541 -0.917719 0.459346 0.463342 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 8.9029 0.5346 0.5331 0.5291 0.5276 0.5521 8.9441 0.5547 8.9006 0.5291 0.5451 0.5257 8.8975 0.5310 8.8978 0.5231 8.9393 0.5513 8.9411 0.5524 0.5575 8.9450 0.5447 0.5455 8.9177 0.5407 0.5367 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 -0.9029 0.4654 0.4669 0.4709 0.4724 0.4479 -0.9441 0.4453 -0.9006 0.4709 0.4549 0.4743 -0.8975 0.4690 -0.8978 0.4769 -0.9393 0.4487 -0.9411 0.4476 0.4425 -0.9450 0.4553 0.4545 -0.9177 0.4593 0.4633 1.6767 0.8110 0.7671 0.7638 0.7987 0.8201 1.6003 0.8298 1.6892 0.7632 0.8149 0.8011 1.6849 0.7655 1.6883 0.7940 1.5976 0.8215 1.5945 0.8191 0.8325 1.6008 0.8154 0.8162 1.6284 0.7731 0.8134 1.6767 0.8110 0.7671 0.7638 0.7987 0.8201 1.6003 0.8298 1.6892 0.7632 0.8149 0.8011 1.6849 0.7655 1.6883 0.7940 1.5976 0.8215 1.5945 0.8191 0.8325 1.6008 0.8154 0.8162 1.6284 0.7731 0.8134 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6258 0.7649 0.1229 0.1247 0.1817 0.7616 0.6476 0.1462 0.1122 0.7080 0.6783 0.6932 0.1526 0.7612 0.1217 0.6148 0.1517 0.1836 0.7632 0.1273 0.6376 0.1072 0.6984 0.1481 0.7111 0.6857 0.6888 0.6904 0.1754 0.7739 0.6385 0 1 0 2 0 17 0 23 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 22 14 15 14 19 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010786047 -686.525208711452 -1.50950 -0.36014 -1.86964 1.05674 0.13484 1.19158 1.58194 0.34690 1.92884 2.93868 7.46952 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:2.2554,-.6556,.0351;2.0329,.2846,-.1837;3.2155,-.7019,.0746;-3.0566,.9716,-.7478;-1.8132,-.9797,-.3564;-.0813,-1.9993,-1.473;1.4892,1.8128,-.6715;.9902,1.5199,-1.4628;-.6964,2.1098,1.0478;-1.0256,2.9653,1.3406;.7887,2.0101,-.0216;-.5585,1.5678,1.8687;-1.4771,-1.8887,-.1909;-2.2483,-2.4634,-.1862;-2.138,.6864,-.7206;-1.6959,1.2478,-.0413;.717,-1.8397,-2.0058;1.3603,-1.5121,-1.3504;-.088,.7519,-2.7106;-.8904,.8039,-2.1641;.2177,-.1674,-2.5721;.4025,-1.6759,1.8517;-.3215,-1.8164,1.2113;1.1351,-1.3427,1.2992;-.2982,.5567,3.1592;.5193,.8716,3.5581;-.0461,-.2892,2.7101; 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 616.1644468670 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 3.049e-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:2.2554,-.6556,.0351;2.0329,.2846,-.1837;3.2155,-.7019,.0746;-3.0566,.9716,-.7478;-1.8132,-.9797,-.3564;-.0813,-1.9993,-1.473;1.4892,1.8128,-.6715;.9902,1.5199,-1.4628;-.6964,2.1098,1.0478;-1.0256,2.9653,1.3406;.7887,2.0101,-.0216;-.5585,1.5678,1.8687;-1.4771,-1.8887,-.1909;-2.2483,-2.4634,-.1862;-2.138,.6864,-.7206;-1.6959,1.2478,-.0413;.717,-1.8397,-2.0058;1.3603,-1.5121,-1.3504;-.088,.7519,-2.7106;-.8904,.8039,-2.1641;.2177,-.1674,-2.5721;.4025,-1.6759,1.8517;-.3215,-1.8164,1.2113;1.1351,-1.3427,1.2992;-.2982,.5567,3.1592;.5193,.8716,3.5581;-.0461,-.2892,2.7101; 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 1932 GEPOL Volume 1037.3875 GEPOL Surface-area 806.7496 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59807067 616.16444687 -1302.76251753 -2174.58703835 871.82452081 -0.07297644 -1368.86581045 682.26773979 2.00634697 44.999993256389 44.999993256389 89.999986512779 -45.100281087815 -4.025594904634 -49.125875992449 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 -530.3546 -530.3391 -530.2877 -530.2060 -530.0676 -529.8399 -529.8241 -529.8030 -529.7823 -30.6189 -30.3186 -30.2928 -30.1607 -29.8736 -29.8374 -29.6965 -29.5277 -29.3408 -16.3779 -16.1720 -16.0938 -16.0644 -15.8377 -15.7289 -15.6252 -15.5557 -15.5093 -13.5827 -13.2141 -12.7853 -12.4800 -12.3308 -12.0616 -11.8865 -11.7133 -11.2306 -10.2829 -10.2145 -10.1344 -10.0903 -9.9911 -9.8395 -9.7852 -9.7596 -9.6593 2.8020 4.1241 4.2098 4.6226 5.3171 5.5616 6.5123 6.6171 7.4329 7.9715 8.6371 8.8563 8.8768 9.2062 9.5134 9.5973 9.9732 10.1666 22.1167 22.4000 22.6064 23.4482 23.6036 23.8458 24.0255 24.5445 24.6862 24.8537 25.3075 25.6089 25.9524 26.3313 26.6113 26.8282 27.2937 27.6806 27.8766 27.9969 28.1913 28.8167 29.1301 29.4555 30.2799 30.5083 30.9142 31.3227 31.4602 31.5793 32.0209 32.3121 32.8346 33.0940 33.4015 33.7165 33.8569 34.2699 35.3970 36.1221 37.5532 38.1308 38.6422 39.4827 40.4881 46.4396 47.4985 48.2032 48.2326 48.2495 48.2952 48.3291 48.3430 48.4700 48.5050 48.5942 48.6250 48.6534 48.6986 48.7692 48.8868 48.9197 48.9530 49.0338 49.1370 49.4153 49.4522 49.5691 50.0673 50.3271 50.8883 51.8377 52.5260 53.1651 53.8134 54.1466 54.3518 54.5998 54.7923 55.2003 55.8378 67.9661 68.6074 69.2734 69.3119 69.6495 69.8352 70.2801 70.3632 70.6454 73.6832 74.0847 74.4609 74.7605 74.9206 75.0144 75.3901 75.8161 76.3913 686.6100 689.0317 691.3142 693.3146 694.0655 695.0795 695.5782 696.0167 696.5113 -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 -0.902960 0.465386 0.466843 0.470877 0.472417 0.447974 -0.944117 0.445388 -0.900670 0.470838 0.454879 0.474425 -0.897655 0.468914 -0.897929 0.476963 -0.939267 0.448703 -0.941168 0.447673 0.442613 -0.944927 0.455259 0.454527 -0.917790 0.459371 0.463433 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 8.9030 0.5346 0.5332 0.5291 0.5276 0.5520 8.9441 0.5546 8.9007 0.5292 0.5451 0.5256 8.8977 0.5311 8.8979 0.5230 8.9393 0.5513 8.9412 0.5523 0.5574 8.9449 0.5447 0.5455 8.9178 0.5406 0.5366 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 -0.9030 0.4654 0.4668 0.4709 0.4724 0.4480 -0.9441 0.4454 -0.9007 0.4708 0.4549 0.4744 -0.8977 0.4689 -0.8979 0.4770 -0.9393 0.4487 -0.9412 0.4477 0.4426 -0.9449 0.4553 0.4545 -0.9178 0.4594 0.4634 1.6767 0.8110 0.7671 0.7638 0.7988 0.8200 1.6002 0.8297 1.6891 0.7633 0.8148 0.8010 1.6847 0.7655 1.6882 0.7940 1.5978 0.8214 1.5944 0.8191 0.8324 1.6010 0.8154 0.8162 1.6284 0.7731 0.8134 1.6767 0.8110 0.7671 0.7638 0.7988 0.8200 1.6002 0.8297 1.6891 0.7633 0.8148 0.8010 1.6847 0.7655 1.6882 0.7940 1.5978 0.8214 1.5944 0.8191 0.8324 1.6010 0.8154 0.8162 1.6284 0.7731 0.8134 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6257 0.7649 0.1229 0.1247 0.1817 0.7616 0.6476 0.1463 0.1121 0.7080 0.6783 0.6931 0.1526 0.7612 0.1217 0.6147 0.1517 0.1836 0.7632 0.1271 0.6376 0.1070 0.6984 0.1482 0.7113 0.6856 0.6890 0.6904 0.1754 0.7738 0.6385 0 1 0 2 0 17 0 23 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 22 14 15 14 19 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010789447 -686.525262679550 -1.50717 -0.35911 -1.86627 1.04472 0.13418 1.17891 1.59355 0.34736 1.94091 2.93938 7.47130 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:2.2544,-.6556,.0354;2.033,.2843,-.1853;3.2143,-.7028,.0756;-3.0564,.9685,-.743;-1.8125,-.9803,-.3589;-.0817,-1.9968,-1.4745;1.4893,1.8121,-.6718;.9905,1.5201,-1.4634;-.695,2.108,1.0482;-1.0259,2.9635,1.3387;.7885,2.0087,-.0218;-.5629,1.5656,1.8698;-1.4773,-1.8889,-.1912;-2.2497,-2.4621,-.1855;-2.1375,.685,-.72;-1.6932,1.2477,-.0438;.7172,-1.8393,-2.0066;1.3595,-1.5103,-1.351;-.0867,.7521,-2.7112;-.8889,.8049,-2.1649;.2181,-.1672,-2.572;.4017,-1.6753,1.8524;-.3226,-1.8144,1.2124;1.1336,-1.3413,1.2993;-.2967,.5573,3.1601;.5193,.8731,3.5595;-.0432,-.2882,2.7112; 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 616.2381012918 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 3.044e-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:2.2544,-.6556,.0354;2.033,.2843,-.1853;3.2143,-.7028,.0756;-3.0564,.9685,-.743;-1.8125,-.9803,-.3589;-.0817,-1.9968,-1.4745;1.4893,1.8121,-.6718;.9905,1.5201,-1.4634;-.695,2.108,1.0482;-1.0259,2.9635,1.3387;.7885,2.0087,-.0218;-.5629,1.5656,1.8698;-1.4773,-1.8889,-.1912;-2.2497,-2.4621,-.1855;-2.1375,.685,-.72;-1.6932,1.2477,-.0438;.7172,-1.8393,-2.0066;1.3595,-1.5103,-1.351;-.0867,.7521,-2.7112;-.8889,.8049,-2.1649;.2181,-.1672,-2.572;.4017,-1.6753,1.8524;-.3226,-1.8144,1.2124;1.1336,-1.3413,1.2993;-.2967,.5573,3.1601;.5193,.8731,3.5595;-.0432,-.2882,2.7112; 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 1933 GEPOL Volume 1037.1773 GEPOL Surface-area 806.6338 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59812010 616.23810129 -1302.83622140 -2174.72206998 871.88584859 -0.07302168 -1368.87098376 682.27286365 2.00633948 44.999992576615 44.999992576615 89.999985153230 -45.100849672216 -4.025673536264 -49.126523208480 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 -530.3553 -530.3373 -530.2841 -530.2051 -530.0688 -529.8400 -529.8231 -529.8033 -529.7852 -30.6223 -30.3209 -30.2953 -30.1640 -29.8764 -29.8410 -29.6979 -29.5308 -29.3426 -16.3799 -16.1737 -16.0983 -16.0655 -15.8433 -15.7288 -15.6255 -15.5561 -15.5099 -13.5839 -13.2163 -12.7872 -12.4821 -12.3310 -12.0643 -11.8870 -11.7146 -11.2333 -10.2866 -10.2146 -10.1333 -10.0895 -9.9911 -9.8402 -9.7864 -9.7611 -9.6611 2.8031 4.1263 4.2125 4.6253 5.3210 5.5629 6.5158 6.6192 7.4340 7.9762 8.6430 8.8563 8.8818 9.2104 9.5173 9.6026 9.9811 10.1730 22.1170 22.3977 22.6044 23.4503 23.6057 23.8457 24.0263 24.5452 24.6861 24.8514 25.3092 25.6118 25.9572 26.3344 26.6139 26.8255 27.2996 27.6841 27.8812 27.9987 28.1871 28.8167 29.1267 29.4493 30.2827 30.5153 30.9246 31.3265 31.4664 31.5820 32.0301 32.3201 32.8426 33.0998 33.4078 33.7222 33.8610 34.2751 35.4047 36.1192 37.5577 38.1278 38.6435 39.4879 40.4980 46.4387 47.4973 48.2028 48.2299 48.2475 48.2940 48.3304 48.3403 48.4686 48.5026 48.5963 48.6212 48.6531 48.6972 48.7686 48.8846 48.9191 48.9520 49.0328 49.1370 49.4144 49.4498 49.5692 50.0642 50.3297 50.8944 51.8378 52.5287 53.1662 53.8142 54.1402 54.3533 54.6070 54.7956 55.2014 55.8339 67.9796 68.6207 69.2852 69.3299 69.6655 69.8422 70.2928 70.3776 70.6601 73.7012 74.0846 74.4705 74.7799 74.9467 75.0255 75.4088 75.8313 76.4123 686.6162 689.0417 691.3217 693.3215 694.0800 695.0884 695.5852 696.0215 696.5173 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 -0.902974 0.465424 0.466832 0.470868 0.472397 0.447951 -0.944157 0.445407 -0.900720 0.470812 0.454903 0.474470 -0.897746 0.468864 -0.897962 0.476942 -0.939220 0.448705 -0.941025 0.447684 0.442625 -0.944894 0.455216 0.454542 -0.917779 0.459343 0.463487 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 8.9030 0.5346 0.5332 0.5291 0.5276 0.5520 8.9442 0.5546 8.9007 0.5292 0.5451 0.5255 8.8977 0.5311 8.8980 0.5231 8.9392 0.5513 8.9410 0.5523 0.5574 8.9449 0.5448 0.5455 8.9178 0.5407 0.5365 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 -0.9030 0.4654 0.4668 0.4709 0.4724 0.4480 -0.9442 0.4454 -0.9007 0.4708 0.4549 0.4745 -0.8977 0.4689 -0.8980 0.4769 -0.9392 0.4487 -0.9410 0.4477 0.4426 -0.9449 0.4552 0.4545 -0.9178 0.4593 0.4635 1.6767 0.8110 0.7671 0.7638 0.7988 0.8201 1.6002 0.8297 1.6891 0.7633 0.8148 0.8009 1.6845 0.7656 1.6881 0.7940 1.5978 0.8214 1.5946 0.8190 0.8324 1.6010 0.8154 0.8162 1.6284 0.7731 0.8133 1.6767 0.8110 0.7671 0.7638 0.7988 0.8201 1.6002 0.8297 1.6891 0.7633 0.8148 0.8009 1.6845 0.7656 1.6881 0.7940 1.5978 0.8214 1.5946 0.8190 0.8324 1.6010 0.8154 0.8162 1.6284 0.7731 0.8133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6256 0.7649 0.1229 0.1247 0.1818 0.7616 0.6475 0.1465 0.1121 0.7081 0.6782 0.6930 0.1526 0.7612 0.1218 0.6145 0.1517 0.1836 0.7633 0.1271 0.6376 0.1067 0.6983 0.1483 0.7115 0.6855 0.6891 0.6903 0.1754 0.7738 0.6383 0 1 0 2 0 17 0 23 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 22 14 15 14 19 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010792649 -686.525304055323 -1.51414 -0.35863 -1.87277 1.05067 0.13449 1.18516 1.59123 0.34711 1.93833 2.94432 7.48386 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:2.254,-.656,.0354;2.0319,.2841,-.184;3.214,-.7027,.0754;-3.0564,.9684,-.7446;-1.8127,-.9804,-.358;-.0816,-1.9974,-1.4748;1.4893,1.812,-.6716;.9908,1.5195,-1.4634;-.6956,2.1076,1.0479;-1.026,2.9633,1.3386;.7881,2.0096,-.0223;-.5586,1.5665,1.8696;-1.4774,-1.8894,-.1915;-2.2497,-2.4626,-.1864;-2.1375,.6845,-.7198;-1.6946,1.2459,-.0415;.717,-1.8383,-2.0072;1.3597,-1.5105,-1.3512;-.0865,.7528,-2.7117;-.8888,.8052,-2.1655;.2186,-.1666,-2.5729;.4012,-1.6745,1.8528;-.3227,-1.8148,1.2125;1.1333,-1.3411,1.2997;-.2967,.558,3.1607;.5202,.873,3.5601;-.0444,-.2877,2.7114; 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 616.2242146818 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 3.044e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:2.254,-.656,.0354;2.0319,.2841,-.184;3.214,-.7027,.0754;-3.0564,.9684,-.7446;-1.8127,-.9804,-.358;-.0816,-1.9974,-1.4748;1.4893,1.812,-.6716;.9908,1.5195,-1.4634;-.6956,2.1076,1.0479;-1.026,2.9633,1.3386;.7881,2.0096,-.0223;-.5586,1.5665,1.8696;-1.4774,-1.8894,-.1915;-2.2497,-2.4626,-.1864;-2.1375,.6845,-.7198;-1.6946,1.2459,-.0415;.717,-1.8383,-2.0072;1.3597,-1.5105,-1.3512;-.0865,.7528,-2.7117;-.8888,.8052,-2.1655;.2186,-.1666,-2.5729;.4012,-1.6745,1.8528;-.3227,-1.8148,1.2125;1.1333,-1.3411,1.2997;-.2967,.558,3.1607;.5202,.873,3.5601;-.0444,-.2877,2.7114; 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 1934 GEPOL Volume 1037.2286 GEPOL Surface-area 806.6646 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -686.59799887 616.22421468 -1302.82221355 -2174.69751482 871.87530127 -0.07298335 -1368.86497370 682.26697483 2.00634799 44.999994236844 44.999994236844 89.999988473688 -45.100645206029 -4.025657808069 -49.126303014099 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 -530.3462 -530.3370 -530.2823 -530.2046 -530.0590 -529.8400 -529.8233 -529.8041 -529.7818 -30.6187 -30.3176 -30.2931 -30.1601 -29.8734 -29.8377 -29.6971 -29.5278 -29.3410 -16.3762 -16.1717 -16.0945 -16.0649 -15.8381 -15.7274 -15.6244 -15.5551 -15.5085 -13.5825 -13.2134 -12.7850 -12.4798 -12.3320 -12.0614 -11.8864 -11.7134 -11.2319 -10.2814 -10.2131 -10.1325 -10.0884 -9.9884 -9.8392 -9.7856 -9.7604 -9.6600 2.8035 4.1265 4.2123 4.6249 5.3201 5.5629 6.5151 6.6185 7.4329 7.9762 8.6418 8.8556 8.8815 9.2104 9.5164 9.6032 9.9793 10.1737 22.1157 22.3989 22.6042 23.4490 23.6038 23.8453 24.0270 24.5442 24.6875 24.8525 25.3087 25.6107 25.9572 26.3333 26.6137 26.8287 27.2993 27.6829 27.8796 27.9989 28.1918 28.8166 29.1269 29.4502 30.2838 30.5148 30.9211 31.3266 31.4653 31.5802 32.0282 32.3222 32.8417 33.0985 33.4097 33.7216 33.8588 34.2738 35.4030 36.1232 37.5542 38.1334 38.6413 39.4876 40.4913 46.4424 47.4998 48.2042 48.2328 48.2489 48.2964 48.3316 48.3424 48.4691 48.5029 48.5953 48.6256 48.6543 48.6996 48.7707 48.8868 48.9199 48.9529 49.0339 49.1374 49.4162 49.4527 49.5680 50.0654 50.3277 50.8915 51.8395 52.5287 53.1658 53.8130 54.1425 54.3529 54.6038 54.7945 55.1983 55.8324 67.9728 68.6157 69.2847 69.3237 69.6571 69.8413 70.2909 70.3689 70.6540 73.7030 74.0845 74.4677 74.7750 74.9422 75.0237 75.4037 75.8220 76.4110 686.6166 689.0424 691.3203 693.3183 694.0825 695.0893 695.5888 696.0262 696.5188 -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 -0.902959 0.465427 0.466837 0.470807 0.472408 0.447939 -0.944188 0.445430 -0.900737 0.470817 0.454894 0.474453 -0.897780 0.468777 -0.897894 0.476945 -0.939186 0.448724 -0.940967 0.447586 0.442687 -0.944866 0.455181 0.454528 -0.917677 0.459375 0.463438 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 8.9030 0.5346 0.5332 0.5292 0.5276 0.5521 8.9442 0.5546 8.9007 0.5292 0.5451 0.5255 8.8978 0.5312 8.8979 0.5231 8.9392 0.5513 8.9410 0.5524 0.5573 8.9449 0.5448 0.5455 8.9177 0.5406 0.5366 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 -0.9030 0.4654 0.4668 0.4708 0.4724 0.4479 -0.9442 0.4454 -0.9007 0.4708 0.4549 0.4745 -0.8978 0.4688 -0.8979 0.4769 -0.9392 0.4487 -0.9410 0.4476 0.4427 -0.9449 0.4552 0.4545 -0.9177 0.4594 0.4634 1.6767 0.8110 0.7671 0.7638 0.7988 0.8201 1.6002 0.8297 1.6890 0.7633 0.8148 0.8010 1.6844 0.7657 1.6881 0.7940 1.5979 0.8214 1.5947 0.8191 0.8324 1.6010 0.8155 0.8162 1.6285 0.7731 0.8133 1.6767 0.8110 0.7671 0.7638 0.7988 0.8201 1.6002 0.8297 1.6890 0.7633 0.8148 0.8010 1.6844 0.7657 1.6881 0.7940 1.5979 0.8214 1.5947 0.8191 0.8324 1.6010 0.8155 0.8162 1.6285 0.7731 0.8133 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6255 0.7649 0.1230 0.1248 0.1819 0.7617 0.6473 0.1466 0.1121 0.7081 0.6781 0.6930 0.1527 0.7612 0.1218 0.6144 0.1518 0.1838 0.7634 0.1271 0.6376 0.1066 0.6983 0.1484 0.7117 0.6854 0.6892 0.6903 0.1754 0.7738 0.6384 0 1 0 2 0 17 0 23 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 22 14 15 14 19 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010791969 -686.525181009271 -1.51048 -0.35752 -1.86800 1.04709 0.13457 1.18166 1.59225 0.34740 1.93965 2.94074 7.47478 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:2.2528,-.6561,.0353;2.0317,.2842,-.1846;3.2127,-.7035,.0767;-3.0574,.9654,-.7403;-1.8118,-.9803,-.3579;-.0815,-1.9978,-1.4762;1.4895,1.8121,-.6717;.9908,1.5206,-1.4638;-.6948,2.1062,1.0476;-1.0263,2.9622,1.3364;.7886,2.0075,-.0215;-.5576,1.5668,1.8705;-1.4774,-1.8901,-.1929;-2.2507,-2.462,-.1857;-2.1374,.6838,-.7206;-1.6932,1.2434,-.0415;.7169,-1.8366,-2.0084;1.3595,-1.5103,-1.3516;-.0853,.754,-2.7127;-.8885,.8059,-2.1679;.2196,-.1656,-2.5738;.4002,-1.673,1.8534;-.3235,-1.8144,1.213;1.1324,-1.3402,1.3;-.296,.5597,3.1619;.5218,.873,3.5613;-.0461,-.2868,2.7127; 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 616.2274312627 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 3.044e-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:2.2528,-.6561,.0353;2.0317,.2842,-.1846;3.2127,-.7035,.0767;-3.0574,.9654,-.7403;-1.8118,-.9803,-.3579;-.0815,-1.9978,-1.4762;1.4895,1.8121,-.6717;.9908,1.5206,-1.4638;-.6948,2.1062,1.0476;-1.0263,2.9622,1.3364;.7886,2.0075,-.0215;-.5576,1.5668,1.8705;-1.4774,-1.8901,-.1929;-2.2507,-2.462,-.1857;-2.1374,.6838,-.7206;-1.6932,1.2434,-.0415;.7169,-1.8366,-2.0084;1.3595,-1.5103,-1.3516;-.0853,.754,-2.7127;-.8885,.8059,-2.1679;.2196,-.1656,-2.5738;.4002,-1.673,1.8534;-.3235,-1.8144,1.213;1.1324,-1.3402,1.3;-.296,.5597,3.1619;.5218,.873,3.5613;-.0461,-.2868,2.7127; 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 1931 GEPOL Volume 1037.2401 GEPOL Surface-area 806.7298 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59808484 616.22743126 -1302.82551611 -2174.70820446 871.88268836 -0.07296521 -1368.86479323 682.26670839 2.00634851 44.999995844407 44.999995844407 89.999991688813 -45.100288240191 -4.025650604118 -49.125938844309 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 -530.3509 -530.3364 -530.2801 -530.2049 -530.0684 -529.8404 -529.8215 -529.8045 -529.7847 -30.6181 -30.3165 -30.2929 -30.1592 -29.8727 -29.8374 -29.6961 -29.5277 -29.3403 -16.3743 -16.1709 -16.0938 -16.0642 -15.8392 -15.7257 -15.6246 -15.5548 -15.5078 -13.5819 -13.2149 -12.7851 -12.4811 -12.3325 -12.0617 -11.8866 -11.7128 -11.2322 -10.2801 -10.2122 -10.1327 -10.0884 -9.9907 -9.8386 -9.7858 -9.7602 -9.6596 2.8027 4.1267 4.2113 4.6237 5.3187 5.5626 6.5157 6.6167 7.4300 7.9760 8.6415 8.8536 8.8811 9.2102 9.5163 9.6020 9.9786 10.1731 22.1180 22.3985 22.6039 23.4472 23.6011 23.8434 24.0257 24.5426 24.6868 24.8506 25.3061 25.6100 25.9561 26.3314 26.6168 26.8276 27.2971 27.6823 27.8777 27.9982 28.1922 28.8169 29.1262 29.4479 30.2845 30.5184 30.9184 31.3291 31.4666 31.5778 32.0293 32.3275 32.8381 33.0942 33.4101 33.7243 33.8554 34.2735 35.4028 36.1239 37.5483 38.1338 38.6320 39.4874 40.4879 46.4415 47.5028 48.2045 48.2321 48.2491 48.2970 48.3334 48.3420 48.4685 48.5022 48.5955 48.6253 48.6540 48.6989 48.7708 48.8860 48.9194 48.9535 49.0329 49.1373 49.4133 49.4508 49.5649 50.0663 50.3244 50.8949 51.8412 52.5307 53.1648 53.8110 54.1402 54.3507 54.6026 54.7906 55.1967 55.8221 67.9655 68.6050 69.2860 69.3152 69.6534 69.8376 70.2934 70.3607 70.6565 73.7119 74.0866 74.4646 74.7770 74.9419 75.0217 75.4037 75.8107 76.4098 686.6159 689.0381 691.3172 693.3125 694.0853 695.0913 695.5899 696.0207 696.5211 -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 -0.902960 0.465439 0.466836 0.470849 0.472357 0.447945 -0.944247 0.445427 -0.900748 0.470814 0.454910 0.474511 -0.897855 0.468745 -0.898007 0.476941 -0.939130 0.448755 -0.940960 0.447600 0.442743 -0.944832 0.455149 0.454524 -0.917761 0.459470 0.463485 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 8.9030 0.5346 0.5332 0.5292 0.5276 0.5521 8.9442 0.5546 8.9007 0.5292 0.5451 0.5255 8.8979 0.5313 8.8980 0.5231 8.9391 0.5512 8.9410 0.5524 0.5573 8.9448 0.5449 0.5455 8.9178 0.5405 0.5365 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 -0.9030 0.4654 0.4668 0.4708 0.4724 0.4479 -0.9442 0.4454 -0.9007 0.4708 0.4549 0.4745 -0.8979 0.4687 -0.8980 0.4769 -0.9391 0.4488 -0.9410 0.4476 0.4427 -0.9448 0.4551 0.4545 -0.9178 0.4595 0.4635 1.6768 0.8110 0.7671 0.7638 0.7989 0.8201 1.6002 0.8297 1.6891 0.7633 0.8148 0.8009 1.6843 0.7657 1.6880 0.7940 1.5980 0.8213 1.5947 0.8190 0.8324 1.6010 0.8155 0.8162 1.6285 0.7730 0.8133 1.6768 0.8110 0.7671 0.7638 0.7989 0.8201 1.6002 0.8297 1.6891 0.7633 0.8148 0.8009 1.6843 0.7657 1.6880 0.7940 1.5980 0.8213 1.5947 0.8190 0.8324 1.6010 0.8155 0.8162 1.6285 0.7730 0.8133 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6254 0.7649 0.1231 0.1248 0.1820 0.7616 0.6472 0.1468 0.1121 0.7081 0.6781 0.6929 0.1527 0.7612 0.1219 0.6143 0.1518 0.1839 0.7634 0.1270 0.6376 0.1064 0.6982 0.1486 0.7119 0.6852 0.6893 0.6903 0.1754 0.7737 0.6383 0 1 0 2 0 17 0 23 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 22 14 15 14 19 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010792330 -686.525257366352 -1.51197 -0.35682 -1.86878 1.03868 0.13381 1.17249 1.59984 0.34808 1.94792 2.94304 7.48061 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:2.2524,-.6564,.0353;2.0309,.2841,-.1836;3.2123,-.7034,.0763;-3.0571,.9656,-.7409;-1.8123,-.9808,-.3588;-.0818,-1.9966,-1.4764;1.4896,1.8118,-.6717;.9916,1.5199,-1.464;-.6945,2.1058,1.0476;-1.0259,2.9617,1.3366;.7881,2.0084,-.0224;-.5575,1.5662,1.8704;-1.4774,-1.8902,-.1922;-2.2503,-2.4628,-.1861;-2.1375,.683,-.7198;-1.6932,1.2435,-.0415;.7168,-1.8369,-2.0086;1.3594,-1.5094,-1.3524;-.0852,.754,-2.7132;-.8878,.8065,-2.1676;.2196,-.1656,-2.5741;.4001,-1.6732,1.8536;-.3241,-1.8136,1.2136;1.1321,-1.3402,1.3;-.296,.5595,3.1621;.5208,.8741,3.5624;-.044,-.2866,2.7133; 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 616.2288233401 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 3.043e-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 0.010 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:2.2524,-.6564,.0353;2.0309,.2841,-.1836;3.2123,-.7034,.0763;-3.0571,.9656,-.7409;-1.8123,-.9808,-.3588;-.0818,-1.9966,-1.4764;1.4896,1.8118,-.6717;.9916,1.5199,-1.464;-.6945,2.1058,1.0476;-1.0259,2.9617,1.3366;.7881,2.0084,-.0224;-.5575,1.5662,1.8704;-1.4774,-1.8902,-.1922;-2.2503,-2.4628,-.1861;-2.1375,.683,-.7198;-1.6932,1.2435,-.0415;.7168,-1.8369,-2.0086;1.3594,-1.5094,-1.3524;-.0852,.754,-2.7132;-.8878,.8065,-2.1676;.2196,-.1656,-2.5741;.4001,-1.6732,1.8536;-.3241,-1.8136,1.2136;1.1321,-1.3402,1.3;-.296,.5595,3.1621;.5208,.8741,3.5624;-.044,-.2866,2.7133; 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 1934 GEPOL Volume 1037.1935 GEPOL Surface-area 806.7133 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59808487 616.22882334 -1302.82690821 -2174.70888251 871.88197430 -0.07298812 -1368.86530152 682.26721665 2.00634776 44.999995785147 44.999995785147 89.999991570294 -45.100349129821 -4.025656766478 -49.126005896300 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 -530.3501 -530.3383 -530.2829 -530.2057 -530.0623 -529.8399 -529.8238 -529.8037 -529.7843 -30.6188 -30.3171 -30.2935 -30.1594 -29.8732 -29.8379 -29.6967 -29.5275 -29.3410 -16.3750 -16.1717 -16.0947 -16.0648 -15.8387 -15.7262 -15.6251 -15.5556 -15.5083 -13.5821 -13.2142 -12.7854 -12.4799 -12.3328 -12.0615 -11.8870 -11.7135 -11.2324 -10.2814 -10.2130 -10.1322 -10.0883 -9.9893 -9.8391 -9.7857 -9.7607 -9.6606 2.8027 4.1268 4.2117 4.6235 5.3190 5.5614 6.5161 6.6167 7.4299 7.9768 8.6422 8.8524 8.8820 9.2110 9.5164 9.6025 9.9804 10.1740 22.1156 22.3992 22.6036 23.4485 23.6026 23.8445 24.0272 24.5436 24.6868 24.8506 25.3074 25.6108 25.9562 26.3331 26.6136 26.8276 27.2996 27.6821 27.8783 27.9968 28.1906 28.8157 29.1224 29.4441 30.2854 30.5175 30.9206 31.3269 31.4663 31.5795 32.0284 32.3254 32.8426 33.0959 33.4124 33.7229 33.8559 34.2742 35.4032 36.1207 37.5535 38.1329 38.6360 39.4893 40.4895 46.4409 47.5013 48.2045 48.2331 48.2483 48.2972 48.3323 48.3424 48.4681 48.5018 48.5952 48.6252 48.6543 48.6996 48.7709 48.8869 48.9196 48.9530 49.0331 49.1364 49.4152 49.4522 49.5665 50.0640 50.3249 50.8938 51.8397 52.5289 53.1644 53.8112 54.1384 54.3507 54.6029 54.7917 55.1950 55.8242 67.9690 68.6114 69.2878 69.3202 69.6525 69.8414 70.2929 70.3640 70.6532 73.7091 74.0853 74.4671 74.7776 74.9475 75.0223 75.4005 75.8170 76.4160 686.6152 689.0418 691.3179 693.3135 694.0864 695.0909 695.5926 696.0246 696.5200 -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 -0.902966 0.465443 0.466846 0.470829 0.472396 0.447937 -0.944255 0.445430 -0.900764 0.470826 0.454947 0.474511 -0.897929 0.468718 -0.898026 0.476961 -0.939148 0.448763 -0.940879 0.447570 0.442771 -0.944859 0.455118 0.454534 -0.917755 0.459446 0.463535 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 8.9030 0.5346 0.5332 0.5292 0.5276 0.5521 8.9443 0.5546 8.9008 0.5292 0.5451 0.5255 8.8979 0.5313 8.8980 0.5230 8.9391 0.5512 8.9409 0.5524 0.5572 8.9449 0.5449 0.5455 8.9178 0.5406 0.5365 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 -0.9030 0.4654 0.4668 0.4708 0.4724 0.4479 -0.9443 0.4454 -0.9008 0.4708 0.4549 0.4745 -0.8979 0.4687 -0.8980 0.4770 -0.9391 0.4488 -0.9409 0.4476 0.4428 -0.9449 0.4551 0.4545 -0.9178 0.4594 0.4635 1.6768 0.8110 0.7671 0.7638 0.7988 0.8201 1.6002 0.8297 1.6891 0.7633 0.8148 0.8009 1.6842 0.7657 1.6879 0.7940 1.5980 0.8213 1.5948 0.8190 0.8323 1.6010 0.8155 0.8162 1.6285 0.7730 0.8132 1.6768 0.8110 0.7671 0.7638 0.7988 0.8201 1.6002 0.8297 1.6891 0.7633 0.8148 0.8009 1.6842 0.7657 1.6879 0.7940 1.5980 0.8213 1.5948 0.8190 0.8323 1.6010 0.8155 0.8162 1.6285 0.7730 0.8132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6254 0.7649 0.1231 0.1249 0.1820 0.7617 0.6471 0.1469 0.1120 0.7081 0.6781 0.6928 0.1527 0.7612 0.1220 0.6142 0.1518 0.1839 0.7634 0.1271 0.6375 0.1062 0.6982 0.1485 0.7121 0.6852 0.6893 0.6902 0.1754 0.7738 0.6383 0 1 0 2 0 17 0 23 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 22 14 15 14 19 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010792500 -686.525261981638 -1.51139 -0.35640 -1.86779 1.04559 0.13483 1.18042 1.59687 0.34754 1.94441 2.94326 7.48117 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:2.2524,-.6564,.0353;2.0309,.2841,-.1836;3.2123,-.7034,.0763;-3.0571,.9656,-.7409;-1.8123,-.9808,-.3588;-.0818,-1.9966,-1.4764;1.4896,1.8118,-.6717;.9916,1.5199,-1.464;-.6945,2.1058,1.0476;-1.0259,2.9617,1.3366;.7881,2.0084,-.0224;-.5575,1.5662,1.8704;-1.4774,-1.8902,-.1922;-2.2503,-2.4628,-.1861;-2.1375,.683,-.7198;-1.6932,1.2435,-.0415;.7168,-1.8369,-2.0086;1.3594,-1.5094,-1.3524;-.0852,.754,-2.7132;-.8878,.8065,-2.1676;.2196,-.1656,-2.5741;.4001,-1.6732,1.8536;-.3241,-1.8136,1.2136;1.1321,-1.3402,1.3;-.296,.5595,3.1621;.5208,.8741,3.5624;-.044,-.2866,2.7133; 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 616.2288233401 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 3.043e-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:2.2524,-.6564,.0353;2.0309,.2841,-.1836;3.2123,-.7034,.0763;-3.0571,.9656,-.7409;-1.8123,-.9808,-.3588;-.0818,-1.9966,-1.4764;1.4896,1.8118,-.6717;.9916,1.5199,-1.464;-.6945,2.1058,1.0476;-1.0259,2.9617,1.3366;.7881,2.0084,-.0224;-.5575,1.5662,1.8704;-1.4774,-1.8902,-.1922;-2.2503,-2.4628,-.1861;-2.1375,.683,-.7198;-1.6932,1.2435,-.0415;.7168,-1.8369,-2.0086;1.3594,-1.5094,-1.3524;-.0852,.754,-2.7132;-.8878,.8065,-2.1676;.2196,-.1656,-2.5741;.4001,-1.6732,1.8536;-.3241,-1.8136,1.2136;1.1321,-1.3402,1.3;-.296,.5595,3.1621;.5208,.8741,3.5624;-.044,-.2866,2.7133; 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 1934 GEPOL Volume 1037.1935 GEPOL Surface-area 806.7133 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59809195 616.22882334 -1302.82691529 -2174.70890642 871.88199113 -0.07298066 -1368.86540196 682.26731002 2.00634763 44.999995775752 44.999995775752 89.999991551504 -45.100337951313 -4.025656096917 -49.125994048229 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 -530.3498 -530.3368 -530.2800 -530.2049 -530.0670 -529.8399 -529.8225 -529.8054 -529.7861 -30.6186 -30.3169 -30.2933 -30.1596 -29.8731 -29.8382 -29.6968 -29.5279 -29.3411 -16.3748 -16.1714 -16.0944 -16.0647 -15.8397 -15.7262 -15.6250 -15.5558 -15.5086 -13.5819 -13.2143 -12.7853 -12.4803 -12.3330 -12.0620 -11.8869 -11.7135 -11.2324 -10.2811 -10.2124 -10.1319 -10.0879 -9.9904 -9.8390 -9.7861 -9.7609 -9.6610 2.8028 4.1268 4.2117 4.6236 5.3191 5.5614 6.5162 6.6167 7.4298 7.9768 8.6421 8.8524 8.8819 9.2110 9.5164 9.6023 9.9805 10.1738 22.1155 22.3992 22.6035 23.4484 23.6026 23.8444 24.0273 24.5436 24.6867 24.8505 25.3071 25.6107 25.9561 26.3330 26.6135 26.8270 27.2997 27.6821 27.8783 27.9967 28.1905 28.8156 29.1225 29.4441 30.2857 30.5175 30.9208 31.3270 31.4663 31.5796 32.0283 32.3251 32.8423 33.0960 33.4127 33.7230 33.8558 34.2744 35.4034 36.1207 37.5534 38.1328 38.6358 39.4894 40.4895 46.4409 47.5013 48.2047 48.2329 48.2480 48.2973 48.3325 48.3424 48.4682 48.5016 48.5952 48.6252 48.6545 48.6997 48.7708 48.8864 48.9194 48.9529 49.0327 49.1364 49.4150 49.4518 49.5662 50.0639 50.3249 50.8935 51.8398 52.5287 53.1644 53.8112 54.1383 54.3510 54.6031 54.7920 55.1947 55.8243 67.9688 68.6110 69.2879 69.3201 69.6523 69.8415 70.2932 70.3641 70.6534 73.7093 74.0851 74.4669 74.7776 74.9478 75.0222 75.4003 75.8170 76.4157 686.6157 689.0407 691.3190 693.3128 694.0858 695.0914 695.5930 696.0233 696.5201 -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 -0.902960 0.465444 0.466846 0.470820 0.472406 0.447922 -0.944251 0.445429 -0.900754 0.470825 0.454955 0.474509 -0.897922 0.468699 -0.898031 0.476962 -0.939149 0.448768 -0.940856 0.447551 0.442778 -0.944862 0.455107 0.454535 -0.917781 0.459466 0.463542 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 8.9030 0.5346 0.5332 0.5292 0.5276 0.5521 8.9443 0.5546 8.9008 0.5292 0.5450 0.5255 8.8979 0.5313 8.8980 0.5230 8.9391 0.5512 8.9409 0.5524 0.5572 8.9449 0.5449 0.5455 8.9178 0.5405 0.5365 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 -0.9030 0.4654 0.4668 0.4708 0.4724 0.4479 -0.9443 0.4454 -0.9008 0.4708 0.4550 0.4745 -0.8979 0.4687 -0.8980 0.4770 -0.9391 0.4488 -0.9409 0.4476 0.4428 -0.9449 0.4551 0.4545 -0.9178 0.4595 0.4635 1.6768 0.8110 0.7671 0.7638 0.7988 0.8201 1.6002 0.8297 1.6891 0.7633 0.8148 0.8009 1.6842 0.7657 1.6879 0.7940 1.5980 0.8213 1.5948 0.8190 0.8323 1.6010 0.8155 0.8162 1.6285 0.7730 0.8132 1.6768 0.8110 0.7671 0.7638 0.7988 0.8201 1.6002 0.8297 1.6891 0.7633 0.8148 0.8009 1.6842 0.7657 1.6879 0.7940 1.5980 0.8213 1.5948 0.8190 0.8323 1.6010 0.8155 0.8162 1.6285 0.7730 0.8132 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6254 0.7649 0.1231 0.1249 0.1820 0.7617 0.6470 0.1469 0.1121 0.7081 0.6782 0.6928 0.1527 0.7612 0.1220 0.6142 0.1518 0.1839 0.7635 0.1271 0.6375 0.1062 0.6981 0.1486 0.7121 0.6851 0.6893 0.6902 0.1754 0.7737 0.6383 0 1 0 2 0 17 0 23 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 10 8 11 8 15 11 24 12 13 12 22 14 15 14 19 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010792500 -686.525269059328 -1.51139 -0.35623 -1.86762 1.04559 0.13491 1.18051 1.59687 0.34750 1.94437 2.94316 7.48092