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:.3042,-1.7903,-1.7187;-.5454,-1.3709,-1.4874;.9759,-1.1769,-1.3624;-2.8399,2.3579,-.3008;-1.6413,-1.2613,.8352;1.6415,-.0014,.4158;.0058,2.7532,.8751;.196,1.9066,1.3209;-2.0678,-.5836,-.7796;-2.9113,-.8503,-1.1573;.7071,2.8159,.1954;-2.071,.4074,-.7795;-1.2164,-1.6204,1.6397;-.6628,-2.3538,1.2972;-2.0343,2.0814,-.7499;-1.3034,2.3401,-.1364;2.0912,-.052,-.4609;2.9565,-.4366,-.2875;.6951,.2217,1.8329;-.0252,-.4631,1.8263;1.1784,.0948,2.6555;.412,-3.4894,.4162;.3988,-2.9494,-.4061;-.1194,-4.2637,.2072;1.9393,2.6123,-1.1454;1.3431,2.6063,-1.9009;2.0893,1.6644,-.9515; 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 600.8769487743 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 3.131e-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 0.007 sec Total time needed 0.018 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:.3042,-1.7903,-1.7187;-.5454,-1.3709,-1.4874;.9759,-1.1769,-1.3624;-2.8399,2.3579,-.3008;-1.6413,-1.2613,.8352;1.6415,-.0014,.4158;.0058,2.7532,.8751;.196,1.9066,1.3209;-2.0678,-.5836,-.7796;-2.9113,-.8503,-1.1573;.7071,2.8159,.1954;-2.071,.4074,-.7795;-1.2164,-1.6204,1.6397;-.6628,-2.3538,1.2972;-2.0343,2.0814,-.7499;-1.3034,2.3401,-.1364;2.0912,-.052,-.4609;2.9565,-.4366,-.2875;.6951,.2217,1.8329;-.0252,-.4631,1.8263;1.1784,.0948,2.6555;.412,-3.4894,.4162;.3988,-2.9494,-.4061;-.1194,-4.2637,.2072;1.9393,2.6123,-1.1454;1.3431,2.6063,-1.9009;2.0893,1.6644,-.9515; 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 1959 GEPOL Volume 1045.4820 GEPOL Surface-area 835.7136 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59245696 600.87694877 -1287.46940573 -2144.00403633 856.53463060 -0.07251697 -1368.87565282 682.28319586 2.00631594 44.999951916042 44.999951916042 89.999903832085 -45.102252760661 -4.023905156560 -49.126157917221 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 -530.4053 -530.3299 -530.2093 -530.0387 -530.0352 -529.9698 -529.8242 -529.8145 -529.7927 -30.6043 -30.3412 -30.1961 -30.1502 -29.9827 -29.8456 -29.6296 -29.4647 -29.4116 -16.2957 -16.0941 -16.0242 -15.8505 -15.8406 -15.7795 -15.6773 -15.6234 -15.5966 -13.3855 -13.2295 -12.8145 -12.4647 -12.2863 -12.1378 -11.8657 -11.7716 -11.3365 -10.2485 -10.1776 -10.1330 -9.9401 -9.9365 -9.8728 -9.8065 -9.7708 -9.7178 2.8699 4.0891 4.2331 4.6619 4.9457 5.3318 6.5124 6.6058 6.8666 7.9553 8.4951 8.5596 9.1561 9.3149 9.3886 9.5228 9.9910 10.2077 21.9363 22.5515 22.6620 23.0589 23.5655 23.7595 24.2535 24.4132 24.8249 24.9341 25.2853 25.6765 26.0892 26.3827 26.5620 27.0372 27.1340 27.3541 27.4725 27.7951 28.1883 28.2643 28.9167 29.3442 30.3755 30.5065 30.8377 31.2558 31.4201 31.6352 31.8615 32.2372 32.4900 32.8966 33.2875 33.6101 34.0540 34.5236 34.6008 35.1976 36.2312 37.6001 38.5462 39.1326 39.9602 46.9191 47.5158 47.9312 48.1176 48.2121 48.2481 48.3799 48.4073 48.4432 48.4761 48.5919 48.6371 48.6918 48.7282 48.7648 48.8242 48.9286 48.9863 49.0288 49.1298 49.2919 49.4543 49.4822 49.5588 50.2218 50.9873 51.2838 51.7329 53.1752 53.2186 53.6822 54.0339 54.3263 54.8959 55.1813 55.7592 68.0450 68.3972 68.8950 69.2870 69.6207 69.8630 70.1378 70.4155 70.7048 73.9639 74.4090 74.5037 74.5997 74.8110 75.0159 75.4391 75.9933 76.4850 687.1664 688.4409 690.9473 692.5829 693.8309 695.3559 695.8205 696.1059 696.7354 -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 -0.944779 0.451235 0.454107 0.459201 0.455257 0.475094 -0.943281 0.455878 -0.902513 0.465982 0.447168 0.471550 -0.946196 0.448433 -0.919059 0.460135 -0.893741 0.470904 -0.900500 0.470510 0.470344 -0.918156 0.451871 0.456337 -0.912703 0.456812 0.460110 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 8.9448 0.5488 0.5459 0.5408 0.5447 0.5249 8.9433 0.5441 8.9025 0.5340 0.5528 0.5284 8.9462 0.5516 8.9191 0.5399 8.8937 0.5291 8.9005 0.5295 0.5297 8.9182 0.5481 0.5437 8.9127 0.5432 0.5399 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 -0.9448 0.4512 0.4541 0.4592 0.4553 0.4751 -0.9433 0.4559 -0.9025 0.4660 0.4472 0.4716 -0.9462 0.4484 -0.9191 0.4601 -0.8937 0.4709 -0.9005 0.4705 0.4703 -0.9182 0.4519 0.4563 -0.9127 0.4568 0.4601 1.5973 0.8191 0.8153 0.7733 0.8156 0.7966 1.6016 0.8137 1.6800 0.7671 0.8256 0.8042 1.6020 0.8267 1.6232 0.8176 1.6982 0.7632 1.6876 0.8070 0.7636 1.6163 0.8252 0.7763 1.6257 0.7758 0.8116 1.5973 0.8191 0.8153 0.7733 0.8156 0.7966 1.6016 0.8137 1.6800 0.7671 0.8256 0.8042 1.6020 0.8267 1.6232 0.8176 1.6982 0.7632 1.6876 0.8070 0.7636 1.6163 0.8252 0.7763 1.6257 0.7758 0.8116 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6969 0.6903 0.1653 0.1201 0.1266 0.7741 0.1299 0.6849 0.6364 0.1529 0.6936 0.6844 0.1770 0.1193 0.7655 0.6258 0.1432 0.1763 0.6763 0.1927 0.1504 0.6405 0.7617 0.1338 0.6125 0.7617 0.6577 0.7778 0.7768 0.6769 0 1 0 2 0 22 1 8 2 16 3 14 4 8 4 12 5 16 5 18 6 7 6 10 6 15 7 18 8 9 8 11 10 24 11 14 12 13 12 19 13 21 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010276769 -686.522959162686 -0.74209 0.12054 -0.62155 -0.99828 0.06542 -0.93286 0.13719 0.03003 0.16722 1.13336 2.88078 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:.3056,-1.7952,-1.7128;-.5451,-1.375,-1.4867;.9743,-1.1764,-1.3614;-2.8412,2.3537,-.2982;-1.638,-1.2622,.8334;1.6407,-.0004,.4149;.0034,2.7536,.8733;.1962,1.9078,1.3199;-2.0666,-.5848,-.7822;-2.9126,-.8508,-1.155;.7053,2.8177,.195;-2.0698,.4062,-.7795;-1.2119,-1.6189,1.6386;-.6626,-2.3559,1.2968;-2.0365,2.0798,-.7483;-1.3049,2.3427,-.1373;2.0905,-.0518,-.4615;2.9571,-.4328,-.2863;.6964,.223,1.832;-.0239,-.4618,1.8241;1.1809,.0942,2.6536;.4101,-3.499,.4171;.4059,-2.953,-.4019;-.1373,-4.2606,.204;1.9406,2.6151,-1.1395;1.3552,2.6195,-1.9035;2.084,1.6643,-.9558; 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 600.8443691879 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 3.125e-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 0.012 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:.3056,-1.7952,-1.7128;-.5451,-1.375,-1.4867;.9743,-1.1764,-1.3614;-2.8412,2.3537,-.2982;-1.638,-1.2622,.8334;1.6407,-.0004,.4149;.0034,2.7536,.8733;.1962,1.9078,1.3199;-2.0666,-.5848,-.7822;-2.9126,-.8508,-1.155;.7053,2.8177,.195;-2.0698,.4062,-.7795;-1.2119,-1.6189,1.6386;-.6626,-2.3559,1.2968;-2.0365,2.0798,-.7483;-1.3049,2.3427,-.1373;2.0905,-.0518,-.4615;2.9571,-.4328,-.2863;.6964,.223,1.832;-.0239,-.4618,1.8241;1.1809,.0942,2.6536;.4101,-3.499,.4171;.4059,-2.953,-.4019;-.1373,-4.2606,.204;1.9406,2.6151,-1.1395;1.3552,2.6195,-1.9035;2.084,1.6643,-.9558; 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 1960 GEPOL Volume 1045.5228 GEPOL Surface-area 835.5180 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59251808 600.84436919 -1287.43688726 -2143.94062503 856.50373777 -0.07240340 -1368.87905326 682.28653519 2.00631111 44.999950609331 44.999950609331 89.999901218663 -45.102686083102 -4.023996737873 -49.126682820975 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 -530.4027 -530.3286 -530.2091 -530.0372 -530.0344 -529.9648 -529.8216 -529.8207 -529.7932 -30.6049 -30.3422 -30.1976 -30.1500 -29.9828 -29.8479 -29.6314 -29.4655 -29.4134 -16.2948 -16.0949 -16.0254 -15.8475 -15.8438 -15.7776 -15.6748 -15.6219 -15.5933 -13.3894 -13.2315 -12.8144 -12.4699 -12.2850 -12.1427 -11.8680 -11.7725 -11.3364 -10.2472 -10.1778 -10.1333 -9.9397 -9.9383 -9.8744 -9.8073 -9.7688 -9.7144 2.8736 4.0876 4.2402 4.6640 4.9471 5.3328 6.5125 6.6129 6.8622 7.9636 8.4982 8.5664 9.1580 9.3235 9.3898 9.5191 9.9998 10.2144 21.9379 22.5389 22.6532 23.0582 23.5593 23.7504 24.2572 24.4211 24.8234 24.9349 25.2833 25.6761 26.0798 26.3894 26.5618 27.0467 27.1466 27.3477 27.4722 27.8067 28.2080 28.2647 28.9194 29.3590 30.3735 30.5082 30.8442 31.2441 31.4305 31.6414 31.8566 32.2306 32.4939 32.8983 33.2918 33.6204 34.0321 34.5301 34.6046 35.2132 36.2363 37.5802 38.5430 39.1408 39.9434 46.9241 47.5093 47.9259 48.1216 48.2088 48.2467 48.3798 48.4054 48.4414 48.4759 48.5966 48.6346 48.6884 48.7241 48.7644 48.8231 48.9261 48.9865 49.0274 49.1268 49.2972 49.4378 49.4763 49.5559 50.2305 50.9992 51.2695 51.7484 53.1732 53.2179 53.6996 54.0316 54.3227 54.8906 55.1734 55.7637 68.0605 68.4256 68.8911 69.2938 69.6293 69.8688 70.1510 70.4041 70.7074 73.9634 74.4419 74.5391 74.6077 74.8205 75.0130 75.4352 76.0385 76.5035 687.1767 688.4447 690.9490 692.5866 693.8421 695.3554 695.8350 696.1180 696.7406 -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 -0.944665 0.451306 0.454179 0.459091 0.455296 0.475093 -0.943420 0.455794 -0.902583 0.465972 0.447439 0.471553 -0.945756 0.448209 -0.919178 0.460205 -0.893871 0.470829 -0.900718 0.470737 0.470290 -0.918290 0.451970 0.456169 -0.912628 0.456884 0.460092 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 8.9447 0.5487 0.5458 0.5409 0.5447 0.5249 8.9434 0.5442 8.9026 0.5340 0.5526 0.5284 8.9458 0.5518 8.9192 0.5398 8.8939 0.5292 8.9007 0.5293 0.5297 8.9183 0.5480 0.5438 8.9126 0.5431 0.5399 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 -0.9447 0.4513 0.4542 0.4591 0.4553 0.4751 -0.9434 0.4558 -0.9026 0.4660 0.4474 0.4716 -0.9458 0.4482 -0.9192 0.4602 -0.8939 0.4708 -0.9007 0.4707 0.4703 -0.9183 0.4520 0.4562 -0.9126 0.4569 0.4601 1.5977 0.8190 0.8152 0.7734 0.8155 0.7966 1.6016 0.8138 1.6798 0.7672 0.8254 0.8043 1.6026 0.8269 1.6231 0.8175 1.6978 0.7632 1.6873 0.8067 0.7636 1.6162 0.8252 0.7764 1.6259 0.7757 0.8115 1.5977 0.8190 0.8152 0.7734 0.8155 0.7966 1.6016 0.8138 1.6798 0.7672 0.8254 0.8043 1.6026 0.8269 1.6231 0.8175 1.6978 0.7632 1.6873 0.8067 0.7636 1.6162 0.8252 0.7764 1.6259 0.7757 0.8115 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6969 0.6904 0.1654 0.1200 0.1265 0.7741 0.1299 0.6848 0.6362 0.1532 0.6937 0.6840 0.1772 0.1193 0.7655 0.6257 0.1434 0.1764 0.6767 0.1929 0.1503 0.6403 0.7618 0.1338 0.6120 0.7618 0.6576 0.7779 0.7769 0.6769 0 1 0 2 0 22 1 8 2 16 3 14 4 8 4 12 5 16 5 18 6 7 6 10 6 15 7 18 8 9 8 11 10 24 11 14 12 13 12 19 13 21 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010275047 -686.523008677756 -0.74846 0.11961 -0.62884 -0.97095 0.06791 -0.90304 0.11877 0.02925 0.14801 1.11033 2.82224 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:.3099,-1.8042,-1.7053;-.5411,-1.383,-1.4815;.9772,-1.1842,-1.3541;-2.845,2.3446,-.2919;-1.6296,-1.263,.829;1.6382,.0045,.4119;-.0004,2.7564,.8695;.1938,1.9111,1.3169;-2.0637,-.5868,-.7868;-2.9136,-.8527,-1.151;.7025,2.8207,.1923;-2.0672,.4042,-.7825;-1.2043,-1.6164,1.6364;-.6565,-2.3557,1.2972;-2.0404,2.0781,-.7453;-1.3083,2.3396,-.1341;2.0877,-.047,-.4648;2.9563,-.4231,-.2879;.6981,.2265,1.8298;-.0191,-.4625,1.8204;1.1866,.0952,2.6486;.4037,-3.517,.4145;.4001,-2.9627,-.3993;-.1716,-4.259,.2024;1.945,2.6256,-1.1318;1.3751,2.6369,-1.9076;2.082,1.6732,-.9518; 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 600.6519191329 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 3.114e-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 0.033 sec Total time needed 0.043 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:.3099,-1.8042,-1.7053;-.5411,-1.383,-1.4815;.9772,-1.1842,-1.3541;-2.845,2.3446,-.2919;-1.6296,-1.263,.829;1.6382,.0045,.4119;-.0004,2.7564,.8695;.1938,1.9111,1.3169;-2.0637,-.5868,-.7868;-2.9136,-.8527,-1.151;.7025,2.8207,.1923;-2.0672,.4042,-.7825;-1.2043,-1.6164,1.6364;-.6565,-2.3557,1.2972;-2.0404,2.0781,-.7453;-1.3083,2.3396,-.1341;2.0877,-.047,-.4648;2.9563,-.4231,-.2879;.6981,.2265,1.8298;-.0191,-.4625,1.8204;1.1866,.0952,2.6486;.4037,-3.517,.4145;.4001,-2.9627,-.3993;-.1716,-4.259,.2024;1.945,2.6256,-1.1318;1.3751,2.6369,-1.9076;2.082,1.6732,-.9518; 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 1957 GEPOL Volume 1045.5744 GEPOL Surface-area 835.2871 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59259583 600.65191913 -1287.24451496 -2143.53522953 856.29071457 -0.07269482 -1368.87987614 682.28728031 2.00631012 44.999949537427 44.999949537427 89.999899074854 -45.102593165363 -4.024048635870 -49.126641801233 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 -530.4034 -530.3256 -530.2097 -530.0434 -530.0305 -529.9664 -529.8351 -529.8229 -529.7974 -30.6057 -30.3421 -30.1992 -30.1496 -29.9825 -29.8498 -29.6340 -29.4660 -29.4167 -16.2916 -16.0933 -16.0245 -15.8462 -15.8367 -15.7791 -15.6731 -15.6212 -15.5909 -13.3917 -13.2324 -12.8140 -12.4772 -12.2843 -12.1523 -11.8709 -11.7764 -11.3438 -10.2440 -10.1767 -10.1357 -9.9414 -9.9363 -9.8714 -9.8147 -9.7709 -9.7174 2.8755 4.0806 4.2459 4.6657 4.9453 5.3301 6.5074 6.6175 6.8598 7.9666 8.4973 8.5730 9.1629 9.3324 9.3891 9.5194 10.0133 10.2178 21.9398 22.5224 22.6379 23.0551 23.5588 23.7415 24.2683 24.4291 24.8256 24.9393 25.2863 25.6724 26.0759 26.3907 26.5712 27.0458 27.1571 27.3350 27.4669 27.8061 28.2222 28.2705 28.9247 29.3667 30.3629 30.5072 30.8448 31.2819 31.4383 31.6689 31.8571 32.2281 32.5033 32.9053 33.2944 33.6279 33.9979 34.5470 34.6041 35.2157 36.2435 37.5701 38.5461 39.1560 39.9530 46.9352 47.5069 47.9091 48.1138 48.2047 48.2466 48.3819 48.4024 48.4410 48.4772 48.6034 48.6372 48.6901 48.7260 48.7648 48.8215 48.9227 48.9801 49.0295 49.1185 49.3103 49.4270 49.4796 49.5540 50.2352 51.0159 51.2459 51.7640 53.1600 53.2114 53.7209 54.0210 54.3066 54.9037 55.1496 55.7817 68.0674 68.4332 68.8944 69.3067 69.6353 69.8768 70.1434 70.4044 70.7165 73.9723 74.4408 74.5604 74.6033 74.8421 75.0202 75.4556 76.0839 76.5093 687.1874 688.4550 690.9571 692.5893 693.8647 695.3722 695.8542 696.1406 696.7502 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 -0.944517 0.451481 0.454248 0.458988 0.455397 0.475127 -0.943481 0.455793 -0.902675 0.465997 0.447679 0.471537 -0.944989 0.447886 -0.919528 0.460326 -0.894020 0.470730 -0.901131 0.471082 0.470184 -0.918709 0.452051 0.455861 -0.912480 0.457089 0.460071 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 8.9445 0.5485 0.5458 0.5410 0.5446 0.5249 8.9435 0.5442 8.9027 0.5340 0.5523 0.5285 8.9450 0.5521 8.9195 0.5397 8.8940 0.5293 8.9011 0.5289 0.5298 8.9187 0.5479 0.5441 8.9125 0.5429 0.5399 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 -0.9445 0.4515 0.4542 0.4590 0.4554 0.4751 -0.9435 0.4558 -0.9027 0.4660 0.4477 0.4715 -0.9450 0.4479 -0.9195 0.4603 -0.8940 0.4707 -0.9011 0.4711 0.4702 -0.9187 0.4521 0.4559 -0.9125 0.4571 0.4601 1.5982 0.8188 0.8153 0.7734 0.8154 0.7966 1.6017 0.8137 1.6796 0.7671 0.8253 0.8043 1.6035 0.8272 1.6226 0.8174 1.6976 0.7633 1.6868 0.8062 0.7637 1.6156 0.8252 0.7766 1.6262 0.7755 0.8114 1.5982 0.8188 0.8153 0.7734 0.8154 0.7966 1.6017 0.8137 1.6796 0.7671 0.8253 0.8043 1.6035 0.8272 1.6226 0.8174 1.6976 0.7633 1.6868 0.8062 0.7637 1.6156 0.8252 0.7766 1.6262 0.7755 0.8114 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6969 0.6901 0.1660 0.1197 0.1269 0.7742 0.1300 0.6845 0.6356 0.1537 0.6939 0.6833 0.1777 0.1190 0.7655 0.6257 0.1440 0.1765 0.6773 0.1934 0.1500 0.6396 0.7620 0.1337 0.6110 0.7618 0.6570 0.7782 0.7768 0.6768 0 1 0 2 0 22 1 8 2 16 3 14 4 8 4 12 5 16 5 18 6 7 6 10 6 15 7 18 8 9 8 11 10 24 11 14 12 13 12 19 13 21 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010272865 -686.523052187903 -0.75852 0.11854 -0.63998 -0.95387 0.07350 -0.88037 0.12041 0.02848 0.14889 1.09854 2.79226 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:.3147,-1.8152,-1.6962;-.5369,-1.3926,-1.4773;.9809,-1.1927,-1.3467;-2.8497,2.3344,-.284;-1.6212,-1.2621,.8258;1.6365,.0119,.408;-.0049,2.759,.8661;.1924,1.9149,1.314;-2.0598,-.5903,-.7904;-2.9125,-.8569,-1.1473;.6991,2.8262,.1896;-2.0655,.4007,-.7833;-1.1962,-1.613,1.6345;-.6533,-2.3569,1.2986;-2.0451,2.0744,-.7422;-1.311,2.3412,-.135;2.085,-.0405,-.4696;2.9554,-.412,-.2917;.7012,.2306,1.8268;-.0155,-.4595,1.8171;1.193,.0969,2.6432;.3893,-3.5372,.4128;.3979,-2.9778,-.3982;-.2077,-4.2615,.1975;1.9509,2.638,-1.1234;1.3931,2.6551,-1.9078;2.0855,1.6844,-.9475; 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 600.4207758551 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 3.104e-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:.3147,-1.8152,-1.6962;-.5369,-1.3926,-1.4773;.9809,-1.1927,-1.3467;-2.8497,2.3344,-.284;-1.6212,-1.2621,.8258;1.6365,.0119,.408;-.0049,2.759,.8661;.1924,1.9149,1.314;-2.0598,-.5903,-.7904;-2.9125,-.8569,-1.1473;.6991,2.8262,.1896;-2.0655,.4007,-.7833;-1.1962,-1.613,1.6345;-.6533,-2.3569,1.2986;-2.0451,2.0744,-.7422;-1.311,2.3412,-.135;2.085,-.0405,-.4696;2.9554,-.412,-.2917;.7012,.2306,1.8268;-.0155,-.4595,1.8171;1.193,.0969,2.6432;.3893,-3.5372,.4128;.3979,-2.9778,-.3982;-.2077,-4.2615,.1975;1.9509,2.638,-1.1234;1.3931,2.6551,-1.9078;2.0855,1.6844,-.9475; 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 1960 GEPOL Volume 1045.7140 GEPOL Surface-area 835.2475 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59267338 600.42077586 -1287.01344923 -2143.07258677 856.05913754 -0.07272671 -1368.87680717 682.28413380 2.00631488 44.999949377804 44.999949377804 89.999898755608 -45.102202363829 -4.024102587776 -49.126304951605 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 -530.4027 -530.3216 -530.2097 -530.0467 -530.0302 -529.9609 -529.8398 -529.8244 -529.8009 -30.6051 -30.3402 -30.1983 -30.1466 -29.9802 -29.8491 -29.6330 -29.4639 -29.4160 -16.2881 -16.0918 -16.0229 -15.8447 -15.8326 -15.7806 -15.6707 -15.6191 -15.5908 -13.3931 -13.2358 -12.8126 -12.4821 -12.2825 -12.1531 -11.8722 -11.7770 -11.3440 -10.2411 -10.1743 -10.1356 -9.9418 -9.9345 -9.8706 -9.8167 -9.7711 -9.7142 2.8792 4.0750 4.2500 4.6677 4.9438 5.3253 6.5048 6.6211 6.8588 7.9665 8.4935 8.5789 9.1624 9.3331 9.3909 9.5258 10.0256 10.2222 21.9376 22.5072 22.6329 23.0522 23.5560 23.7278 24.2766 24.4346 24.8243 24.9418 25.2782 25.6694 26.0628 26.3937 26.5775 27.0386 27.1640 27.3131 27.4624 27.7966 28.2316 28.2825 28.9243 29.3732 30.3545 30.5013 30.8350 31.3156 31.4453 31.6903 31.8686 32.2109 32.5119 32.9076 33.2969 33.6304 33.9774 34.5628 34.5973 35.2253 36.2419 37.5567 38.5502 39.1612 39.9531 46.9405 47.5081 47.8993 48.1059 48.2030 48.2508 48.3857 48.4032 48.4407 48.4789 48.6085 48.6369 48.6896 48.7272 48.7692 48.8209 48.9220 48.9762 49.0260 49.1144 49.3098 49.4190 49.4787 49.5539 50.2469 51.0420 51.2381 51.7689 53.1512 53.2122 53.7365 54.0155 54.2972 54.9001 55.1244 55.7848 68.0613 68.4226 68.8679 69.3089 69.6373 69.8727 70.1277 70.4124 70.7127 73.9800 74.4540 74.5872 74.6094 74.8620 75.0169 75.4709 76.1359 76.5291 687.1943 688.4650 690.9562 692.5861 693.8733 695.3757 695.8668 696.1509 696.7599 -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 -0.944464 0.451634 0.454263 0.458920 0.455528 0.475172 -0.943567 0.455786 -0.902761 0.465990 0.447889 0.471529 -0.944643 0.447706 -0.919817 0.460492 -0.894205 0.470579 -0.901454 0.471431 0.470098 -0.918941 0.452285 0.455528 -0.912282 0.457273 0.460030 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 8.9445 0.5484 0.5457 0.5411 0.5445 0.5248 8.9436 0.5442 8.9028 0.5340 0.5521 0.5285 8.9446 0.5523 8.9198 0.5395 8.8942 0.5294 8.9015 0.5286 0.5299 8.9189 0.5477 0.5445 8.9123 0.5427 0.5400 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 -0.9445 0.4516 0.4543 0.4589 0.4555 0.4752 -0.9436 0.4558 -0.9028 0.4660 0.4479 0.4715 -0.9446 0.4477 -0.9198 0.4605 -0.8942 0.4706 -0.9015 0.4714 0.4701 -0.9189 0.4523 0.4555 -0.9123 0.4573 0.4600 1.5985 0.8186 0.8153 0.7735 0.8153 0.7966 1.6017 0.8137 1.6794 0.7672 0.8251 0.8044 1.6039 0.8274 1.6223 0.8173 1.6975 0.7634 1.6865 0.8058 0.7638 1.6154 0.8249 0.7769 1.6265 0.7753 0.8115 1.5985 0.8186 0.8153 0.7735 0.8153 0.7966 1.6017 0.8137 1.6794 0.7672 0.8251 0.8044 1.6039 0.8274 1.6223 0.8173 1.6975 0.7634 1.6865 0.8058 0.7638 1.6154 0.8249 0.7769 1.6265 0.7753 0.8115 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6970 0.6897 0.1663 0.1193 0.1272 0.7742 0.1303 0.6840 0.6350 0.1543 0.6940 0.6827 0.1781 0.1189 0.7655 0.6256 0.1444 0.1767 0.6777 0.1938 0.1498 0.6391 0.7621 0.1336 0.6101 0.7619 0.6566 0.7784 0.7767 0.6769 0 1 0 2 0 22 1 8 2 16 3 14 4 8 4 12 5 16 5 18 6 7 6 10 6 15 7 18 8 9 8 11 10 24 11 14 12 13 12 19 13 21 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010266096 -686.523090215384 -0.75751 0.11831 -0.63920 -0.93054 0.07839 -0.85215 0.11477 0.02702 0.14178 1.07464 2.73151 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:.3253,-1.8338,-1.6809;-.5285,-1.4109,-1.4716;.9882,-1.2052,-1.3345;-2.8579,2.3162,-.2709;-1.6089,-1.2586,.8217;1.6344,.0256,.4008;-.0125,2.7651,.8592;.1894,1.9234,1.3092;-2.052,-.597,-.7951;-2.9085,-.866,-1.1411;.695,2.8378,.1861;-2.0615,.3941,-.7864;-1.1824,-1.6062,1.6312;-.6514,-2.3605,1.3001;-2.0537,2.0675,-.7372;-1.3172,2.3378,-.1338;2.082,-.0281,-.4778;2.9551,-.3925,-.2986;.7073,.2394,1.8207;-.0053,-.4561,1.8113;1.2054,.1038,2.633;.359,-3.5733,.4101;.3849,-3.0056,-.3957;-.2679,-4.2705,.1894;1.9624,2.6598,-1.108;1.4223,2.6898,-1.9044;2.0926,1.7036,-.943; 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 599.9434626901 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 3.089e-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 0.021 sec Total time needed 0.031 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:.3253,-1.8338,-1.6809;-.5285,-1.4109,-1.4716;.9882,-1.2052,-1.3345;-2.8579,2.3162,-.2709;-1.6089,-1.2586,.8217;1.6344,.0256,.4008;-.0125,2.7651,.8592;.1894,1.9234,1.3092;-2.052,-.597,-.7951;-2.9085,-.866,-1.1411;.695,2.8378,.1861;-2.0615,.3941,-.7864;-1.1824,-1.6062,1.6312;-.6514,-2.3605,1.3001;-2.0537,2.0675,-.7372;-1.3172,2.3378,-.1338;2.082,-.0281,-.4778;2.9551,-.3925,-.2986;.7073,.2394,1.8207;-.0053,-.4561,1.8113;1.2054,.1038,2.633;.359,-3.5733,.4101;.3849,-3.0056,-.3957;-.2679,-4.2705,.1894;1.9624,2.6598,-1.108;1.4223,2.6898,-1.9044;2.0926,1.7036,-.943; 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 1956 GEPOL Volume 1045.8486 GEPOL Surface-area 835.3514 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59275287 599.94346269 -1286.53621556 -2142.12176933 855.58555377 -0.07281848 -1368.87214754 682.27939467 2.00632198 44.999951345972 44.999951345972 89.999902691944 -45.101615077586 -4.024161719603 -49.125776797189 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 -530.4004 -530.3176 -530.2103 -530.0531 -530.0282 -529.9546 -529.8459 -529.8258 -529.8070 -30.6035 -30.3377 -30.1967 -30.1420 -29.9778 -29.8485 -29.6304 -29.4609 -29.4151 -16.2831 -16.0894 -16.0196 -15.8382 -15.8286 -15.7800 -15.6744 -15.6209 -15.5861 -13.3932 -13.2416 -12.8104 -12.4888 -12.2797 -12.1527 -11.8757 -11.7761 -11.3443 -10.2362 -10.1707 -10.1350 -9.9434 -9.9293 -9.8689 -9.8204 -9.7720 -9.7127 2.8855 4.0652 4.2583 4.6707 4.9414 5.3186 6.4985 6.6256 6.8547 7.9654 8.4840 8.5864 9.1584 9.3314 9.3913 9.5353 10.0441 10.2268 21.9305 22.4869 22.6242 23.0502 23.5555 23.7055 24.2927 24.4405 24.8246 24.9477 25.2653 25.6647 26.0533 26.3989 26.5904 27.0181 27.1724 27.2731 27.4635 27.7843 28.2426 28.3066 28.9163 29.3804 30.3462 30.4955 30.8123 31.3686 31.4593 31.7282 31.8875 32.1980 32.5211 32.9063 33.2996 33.6334 33.9449 34.5557 34.5994 35.2163 36.2339 37.5278 38.5448 39.1575 39.9551 46.9490 47.5104 47.8824 48.0960 48.2024 48.2574 48.3919 48.4050 48.4409 48.4826 48.6119 48.6348 48.6894 48.7313 48.7759 48.8183 48.9201 48.9662 49.0269 49.1096 49.2992 49.4042 49.4821 49.5535 50.2688 51.0842 51.2251 51.7778 53.1351 53.2172 53.7524 54.0087 54.2838 54.8969 55.0765 55.7671 68.0495 68.4105 68.8379 69.3185 69.6335 69.8715 70.0979 70.4291 70.6994 73.9763 74.4668 74.5996 74.6351 74.8784 75.0150 75.4915 76.2035 76.5467 687.2037 688.4757 690.9479 692.5730 693.8802 695.3780 695.8768 696.1654 696.7705 -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 -0.944230 0.451868 0.454173 0.458759 0.455796 0.475215 -0.943660 0.455824 -0.902874 0.465959 0.448185 0.471505 -0.944316 0.447460 -0.920119 0.460699 -0.894505 0.470314 -0.901899 0.471974 0.469952 -0.919336 0.452616 0.455121 -0.911991 0.457528 0.459981 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 8.9442 0.5481 0.5458 0.5412 0.5442 0.5248 8.9437 0.5442 8.9029 0.5340 0.5518 0.5285 8.9443 0.5525 8.9201 0.5393 8.8945 0.5297 8.9019 0.5280 0.5300 8.9193 0.5474 0.5449 8.9120 0.5425 0.5400 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 -0.9442 0.4519 0.4542 0.4588 0.4558 0.4752 -0.9437 0.4558 -0.9029 0.4660 0.4482 0.4715 -0.9443 0.4475 -0.9201 0.4607 -0.8945 0.4703 -0.9019 0.4720 0.4700 -0.9193 0.4526 0.4551 -0.9120 0.4575 0.4600 1.5989 0.8182 0.8156 0.7737 0.8151 0.7966 1.6018 0.8135 1.6792 0.7672 0.8250 0.8044 1.6043 0.8277 1.6220 0.8170 1.6971 0.7636 1.6861 0.8050 0.7640 1.6149 0.8244 0.7772 1.6270 0.7750 0.8114 1.5989 0.8182 0.8156 0.7737 0.8151 0.7966 1.6018 0.8135 1.6792 0.7672 0.8250 0.8044 1.6043 0.8277 1.6220 0.8170 1.6971 0.7636 1.6861 0.8050 0.7640 1.6149 0.8244 0.7772 1.6270 0.7750 0.8114 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6972 0.6895 0.1664 0.1186 0.1278 0.7743 0.1309 0.6831 0.6340 0.1553 0.6942 0.6820 0.1787 0.1185 0.7656 0.6255 0.1450 0.1769 0.6784 0.1942 0.1494 0.6384 0.7624 0.1334 0.6089 0.7619 0.6562 0.7788 0.7765 0.6771 0 1 0 2 0 22 1 8 2 16 3 14 4 8 4 12 5 16 5 18 6 7 6 10 6 15 7 18 8 9 8 11 10 24 11 14 12 13 12 19 13 21 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010251045 -686.523129883023 -0.75781 0.11823 -0.63958 -0.89943 0.08614 -0.81329 0.10603 0.02424 0.13027 1.04282 2.65063 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:.3248,-1.8308,-1.6842;-.5281,-1.4076,-1.4731;.989,-1.2048,-1.3362;-2.8564,2.3193,-.2735;-1.6121,-1.2579,.824;1.636,.0249,.4009;-.0108,2.765,.8601;.1896,1.9229,1.3099;-2.0527,-.5974,-.7928;-2.907,-.8668,-1.1433;.6968,2.837,.1873;-2.0625,.3937,-.7847;-1.1854,-1.6069,1.6327;-.6541,-2.3604,1.3006;-2.0526,2.0668,-.7379;-1.3165,2.3379,-.1346;2.0837,-.0284,-.4777;2.9558,-.3951,-.2994;.7075,.2386,1.8204;-.0061,-.4556,1.8118;1.2038,.1046,2.6339;.3568,-3.5677,.4108;.3808,-3.0035,-.3967;-.2555,-4.2741,.1898;1.9623,2.6582,-1.1108;1.4142,2.6849,-1.9006;2.0941,1.7029,-.943; 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 599.9835607147 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 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 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:.3248,-1.8308,-1.6842;-.5281,-1.4076,-1.4731;.989,-1.2048,-1.3362;-2.8564,2.3193,-.2735;-1.6121,-1.2579,.824;1.636,.0249,.4009;-.0108,2.765,.8601;.1896,1.9229,1.3099;-2.0527,-.5974,-.7928;-2.907,-.8668,-1.1433;.6968,2.837,.1873;-2.0625,.3937,-.7847;-1.1854,-1.6069,1.6327;-.6541,-2.3604,1.3006;-2.0526,2.0668,-.7379;-1.3165,2.3379,-.1346;2.0837,-.0284,-.4777;2.9558,-.3951,-.2994;.7075,.2386,1.8204;-.0061,-.4556,1.8118;1.2038,.1046,2.6339;.3568,-3.5677,.4108;.3808,-3.0035,-.3967;-.2555,-4.2741,.1898;1.9623,2.6582,-1.1108;1.4142,2.6849,-1.9006;2.0941,1.7029,-.943; 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 1957 GEPOL Volume 1045.7142 GEPOL Surface-area 835.2591 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59272040 599.98356071 -1286.57628112 -2142.20016946 855.62388834 -0.07269467 -1368.88338455 682.29066415 2.00630531 44.999951796595 44.999951796595 89.999903593190 -45.103071765760 -4.024228150872 -49.127299916632 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 -530.3951 -530.3177 -530.2087 -530.0501 -530.0283 -529.9523 -529.8422 -529.8272 -529.8083 -30.6040 -30.3395 -30.2003 -30.1463 -29.9877 -29.8534 -29.6327 -29.4642 -29.4208 -16.2844 -16.0917 -16.0215 -15.8414 -15.8365 -15.7888 -15.6868 -15.6248 -15.5881 -13.3916 -13.2424 -12.8114 -12.4868 -12.2831 -12.1499 -11.8759 -11.7773 -11.3434 -10.2367 -10.1700 -10.1344 -9.9446 -9.9313 -9.8723 -9.8193 -9.7738 -9.7168 2.8863 4.0704 4.2621 4.6735 4.9481 5.3237 6.5050 6.6268 6.8587 7.9654 8.4912 8.5853 9.1582 9.3301 9.3940 9.5373 10.0395 10.2256 21.9316 22.4959 22.6334 23.0512 23.5609 23.7074 24.2897 24.4378 24.8269 24.9491 25.2697 25.6706 26.0602 26.4058 26.6048 27.0264 27.1645 27.2758 27.4567 27.7833 28.2388 28.3038 28.9137 29.3756 30.3495 30.4975 30.8121 31.3692 31.4578 31.7238 31.8923 32.2039 32.5187 32.9083 33.3028 33.6356 33.9697 34.5548 34.5919 35.2153 36.2311 37.5376 38.5442 39.1519 39.9583 46.9451 47.5143 47.8877 48.0972 48.2011 48.2545 48.3875 48.4029 48.4404 48.4806 48.6081 48.6299 48.6862 48.7302 48.7749 48.8152 48.9202 48.9663 49.0240 49.1098 49.2965 49.4119 49.4691 49.5496 50.2658 51.0800 51.2424 51.7694 53.1378 53.2207 53.7402 54.0138 54.2909 54.8952 55.0854 55.7592 68.0623 68.4252 68.8840 69.3338 69.6362 69.8836 70.1071 70.4393 70.7115 73.9970 74.4664 74.6032 74.6449 74.8801 75.0208 75.4850 76.1777 76.5442 687.2021 688.4767 690.9490 692.5756 693.8777 695.3757 695.8700 696.1537 696.7649 -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 -0.944264 0.451809 0.454082 0.458784 0.455747 0.475225 -0.943562 0.455834 -0.902850 0.465938 0.448045 0.471567 -0.944797 0.447745 -0.919933 0.460668 -0.894426 0.470284 -0.901722 0.471812 0.470007 -0.919280 0.452723 0.455206 -0.912083 0.457509 0.459930 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 8.9443 0.5482 0.5459 0.5412 0.5443 0.5248 8.9436 0.5442 8.9028 0.5341 0.5520 0.5284 8.9448 0.5523 8.9199 0.5393 8.8944 0.5297 8.9017 0.5282 0.5300 8.9193 0.5473 0.5448 8.9121 0.5425 0.5401 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 -0.9443 0.4518 0.4541 0.4588 0.4557 0.4752 -0.9436 0.4558 -0.9028 0.4659 0.4480 0.4716 -0.9448 0.4477 -0.9199 0.4607 -0.8944 0.4703 -0.9017 0.4718 0.4700 -0.9193 0.4527 0.4552 -0.9121 0.4575 0.4599 1.5987 0.8182 0.8157 0.7736 0.8152 0.7966 1.6018 0.8135 1.6793 0.7672 0.8251 0.8043 1.6038 0.8274 1.6222 0.8171 1.6972 0.7636 1.6863 0.8053 0.7639 1.6149 0.8243 0.7771 1.6269 0.7751 0.8116 1.5987 0.8182 0.8157 0.7736 0.8152 0.7966 1.6018 0.8135 1.6793 0.7672 0.8251 0.8043 1.6038 0.8274 1.6222 0.8171 1.6972 0.7636 1.6863 0.8053 0.7639 1.6149 0.8243 0.7771 1.6269 0.7751 0.8116 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6972 0.6896 0.1662 0.1186 0.1277 0.7743 0.1310 0.6831 0.6341 0.1552 0.6942 0.6823 0.1784 0.1185 0.7656 0.6254 0.1448 0.1768 0.6781 0.1940 0.1494 0.6387 0.7624 0.1335 0.6094 0.7619 0.6564 0.7787 0.7765 0.6771 0 1 0 2 0 22 1 8 2 16 3 14 4 8 4 12 5 16 5 18 6 7 6 10 6 15 7 18 8 9 8 11 10 24 11 14 12 13 12 19 13 21 14 15 16 17 16 26 18 19 18 20 21 22 21 23 24 25 24 26 -0.010250363 -686.523132346858 -0.75364 0.11801 -0.63563 -0.90926 0.08388 -0.82538 0.10990 0.02394 0.13384 1.05033 2.66972 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:.3248,-1.8308,-1.6842;-.5281,-1.4076,-1.4731;.989,-1.2048,-1.3362;-2.8564,2.3193,-.2735;-1.6121,-1.2579,.824;1.636,.0249,.4009;-.0108,2.765,.8601;.1896,1.9229,1.3099;-2.0527,-.5974,-.7928;-2.907,-.8668,-1.1433;.6968,2.837,.1873;-2.0625,.3937,-.7847;-1.1854,-1.6069,1.6327;-.6541,-2.3604,1.3006;-2.0526,2.0668,-.7379;-1.3165,2.3379,-.1346;2.0837,-.0284,-.4777;2.9558,-.3951,-.2994;.7075,.2386,1.8204;-.0061,-.4556,1.8118;1.2038,.1046,2.6339;.3568,-3.5677,.4108;.3808,-3.0035,-.3967;-.2555,-4.2741,.1898;1.9623,2.6582,-1.1108;1.4142,2.6849,-1.9006;2.0941,1.7029,-.943; 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 599.9835607147 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 0.012 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:.3248,-1.8308,-1.6842;-.5281,-1.4076,-1.4731;.989,-1.2048,-1.3362;-2.8564,2.3193,-.2735;-1.6121,-1.2579,.824;1.636,.0249,.4009;-.0108,2.765,.8601;.1896,1.9229,1.3099;-2.0527,-.5974,-.7928;-2.907,-.8668,-1.1433;.6968,2.837,.1873;-2.0625,.3937,-.7847;-1.1854,-1.6069,1.6327;-.6541,-2.3604,1.3006;-2.0526,2.0668,-.7379;-1.3165,2.3379,-.1346;2.0837,-.0284,-.4777;2.9558,-.3951,-.2994;.7075,.2386,1.8204;-.0061,-.4556,1.8118;1.2038,.1046,2.6339;.3568,-3.5677,.4108;.3808,-3.0035,-.3967;-.2555,-4.2741,.1898;1.9623,2.6582,-1.1108;1.4142,2.6849,-1.9006;2.0941,1.7029,-.943; 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 1957 GEPOL Volume 1045.7142 GEPOL Surface-area 835.2591 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59268029 599.98356071 -1286.57624100 -2142.19812649 855.62188549 -0.07269575 -1368.88062885 682.28794856 2.00630926 44.999951797947 44.999951797947 89.999903595894 -45.102996563832 -4.024225645504 -49.127222209337 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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