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:1.1703,-.552,2.1005;.3822,-.9767,1.7051;1.5546,-.0533,1.3583;-1.8818,.3225,-1.3471;-1.4867,-.8449,.3337;1.5003,.0376,-1.6628;1.8195,1.0406,-.1867;2.5847,1.6239,-.183;-.4169,2.3822,.5937;-.4751,3.3386,.5027;1.0475,1.6138,.0159;-.3442,2.1981,1.563;-1.0165,-1.6073,.7723;-1.6909,-2.1129,1.2362;-2.1625,.4519,-.412;-1.6236,1.1993,-.0914;1.2584,-.5862,-2.374;1.105,-1.4308,-1.9014;-1.2868,.0505,-2.9593;-1.6865,-.7868,-3.2192;-.3392,-.1696,-2.7782;.7489,-2.8664,-.8856;1.5334,-2.8902,-.3264;.0634,-2.4639,-.3111;-.1315,1.5896,3.143;.3624,.7816,2.864;-1.0011,1.2638,3.3959; 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 607.3071931928 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 0.010 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:1.1703,-.552,2.1005;.3822,-.9767,1.7051;1.5546,-.0533,1.3583;-1.8818,.3225,-1.3471;-1.4867,-.8449,.3337;1.5003,.0376,-1.6628;1.8195,1.0406,-.1867;2.5847,1.6239,-.183;-.4169,2.3822,.5937;-.4751,3.3386,.5027;1.0475,1.6138,.0159;-.3442,2.1981,1.563;-1.0165,-1.6073,.7723;-1.6909,-2.1129,1.2362;-2.1625,.4519,-.412;-1.6236,1.1993,-.0914;1.2584,-.5862,-2.374;1.105,-1.4308,-1.9014;-1.2868,.0505,-2.9593;-1.6865,-.7868,-3.2192;-.3392,-.1696,-2.7782;.7489,-2.8664,-.8856;1.5334,-2.8902,-.3264;.0634,-2.4639,-.3111;-.1315,1.5896,3.143;.3624,.7816,2.864;-1.0011,1.2638,3.3959; 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 1040.7604 GEPOL Surface-area 826.5792 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59315876 607.30719319 -1293.90035196 -2156.68251165 862.78215969 -0.07441091 -1368.87123542 682.27807665 2.00632452 45.000088071123 45.000088071123 90.000176142246 -45.101931883729 -4.024469004104 -49.126400887833 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 -530.3866 -530.3439 -530.2475 -530.0978 -530.0339 -529.9363 -529.8771 -529.7864 -529.7377 -30.6112 -30.3536 -30.2074 -30.0860 -29.9918 -29.9551 -29.5555 -29.4769 -29.3691 -16.3951 -16.0866 -16.0368 -15.8645 -15.8164 -15.7341 -15.6856 -15.6603 -15.6048 -13.3164 -13.2164 -13.0199 -12.4291 -12.2940 -12.0266 -11.8896 -11.7615 -11.3115 -10.2899 -10.1502 -10.1375 -10.0444 -9.9237 -9.8479 -9.7973 -9.7563 -9.6764 2.7656 4.0503 4.4302 4.5674 5.0697 5.1810 6.5034 6.6499 6.9227 7.9798 8.4973 8.7619 9.0131 9.1710 9.5618 9.7737 9.9768 10.1853 22.2914 22.4513 22.5510 23.1833 23.5210 23.6779 23.9600 24.2218 24.7272 24.9624 25.2329 25.6184 26.0120 26.0988 26.6430 26.8560 27.0961 27.4418 27.6466 28.0365 28.2652 28.3569 28.9747 29.3667 30.1547 30.5139 30.7096 31.3525 31.7057 31.9372 32.2004 32.2947 32.4991 32.8690 33.2219 33.5693 33.6861 34.2077 34.6637 35.7091 36.3086 36.8885 38.8835 39.5835 40.4137 46.6850 47.6896 47.8072 48.1984 48.2344 48.3282 48.3660 48.3950 48.4450 48.4647 48.5203 48.5588 48.6000 48.7075 48.7771 48.8626 48.9189 48.9294 49.0789 49.1245 49.1802 49.3340 49.4519 49.5555 50.0786 50.7487 51.5530 52.4490 53.0637 53.2628 53.6943 54.1015 54.3359 54.8017 55.0614 55.7509 68.1219 68.3969 68.8051 69.2126 69.3794 69.6989 70.1282 70.8954 71.2628 73.5663 74.1624 74.6337 74.7413 75.0647 75.3586 75.7683 75.8142 76.6699 687.5003 688.9863 689.5303 693.0772 694.0734 695.0819 696.0997 696.2966 696.7831 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 -0.939877 0.455890 0.447861 0.453816 0.470876 0.452850 -0.893831 0.469034 -0.895680 0.472520 0.471264 0.469601 -0.905383 0.468314 -0.951869 0.455945 -0.950017 0.447774 -0.921085 0.455458 0.457790 -0.914697 0.455781 0.463498 -0.913420 0.458110 0.459476 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 8.9399 0.5441 0.5521 0.5462 0.5291 0.5472 8.8938 0.5310 8.8957 0.5275 0.5287 0.5304 8.9054 0.5317 8.9519 0.5441 8.9500 0.5522 8.9211 0.5445 0.5422 8.9147 0.5442 0.5365 8.9134 0.5419 0.5405 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 -0.9399 0.4559 0.4479 0.4538 0.4709 0.4528 -0.8938 0.4690 -0.8957 0.4725 0.4713 0.4696 -0.9054 0.4683 -0.9519 0.4559 -0.9500 0.4478 -0.9211 0.4555 0.4578 -0.9147 0.4558 0.4635 -0.9134 0.4581 0.4595 1.6045 0.8161 0.8199 0.8227 0.8066 0.8180 1.6909 0.7651 1.6939 0.7622 0.7997 0.8043 1.6804 0.7654 1.5940 0.8136 1.5918 0.8267 1.6169 0.7764 0.8202 1.6258 0.7772 0.8095 1.6306 0.8179 0.7734 1.6045 0.8161 0.8199 0.8227 0.8066 0.8180 1.6909 0.7651 1.6939 0.7622 0.7997 0.8043 1.6804 0.7654 1.5940 0.8136 1.5918 0.8267 1.6169 0.7764 0.8202 1.6258 0.7772 0.8095 1.6306 0.8179 0.7734 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6829 0.7060 0.1674 0.1303 0.1152 0.6600 0.1629 0.6068 0.1963 0.1271 0.6909 0.7636 0.6492 0.7599 0.1453 0.6277 0.1228 0.1734 0.7630 0.1376 0.6903 0.6774 0.1754 0.1497 0.7775 0.6440 0.7764 0.6690 0.6510 0.7741 0 1 0 2 0 25 1 12 2 6 3 14 3 18 4 12 4 14 5 6 5 16 6 7 6 10 8 9 8 10 8 11 8 15 11 24 12 13 12 23 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010542052 -686.523634902980 -0.30091 0.00206 -0.29885 0.70293 0.24352 0.94645 1.30714 0.24079 1.54792 1.83879 4.67383 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:1.17,-.5502,2.1007;.3874,-.9829,1.7035;1.5578,-.0585,1.3556;-1.8773,.3305,-1.3492;-1.4865,-.8412,.3398;1.4956,.0394,-1.6609;1.821,1.0416,-.1866;2.5864,1.6246,-.1828;-.4148,2.383,.591;-.4756,3.3395,.5034;1.0497,1.6147,.0183;-.3603,2.1946,1.5608;-1.0168,-1.608,.7706;-1.6906,-2.1137,1.2353;-2.1634,.4516,-.415;-1.629,1.1989,-.0863;1.2598,-.5853,-2.3732;1.1086,-1.4308,-1.9013;-1.2847,.0493,-2.9613;-1.6852,-.7872,-3.2172;-.3392,-.1739,-2.7771;.7466,-2.8651,-.8878;1.5309,-2.8937,-.3306;.0616,-2.4687,-.3085;-.1309,1.5931,3.1425;.3656,.7865,2.8655;-.9992,1.2648,3.3967; 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 607.2461090025 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 3.097e-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:1.17,-.5502,2.1007;.3874,-.9829,1.7035;1.5578,-.0585,1.3556;-1.8773,.3305,-1.3492;-1.4865,-.8412,.3398;1.4956,.0394,-1.6609;1.821,1.0416,-.1866;2.5864,1.6246,-.1828;-.4148,2.383,.591;-.4756,3.3395,.5034;1.0497,1.6147,.0183;-.3603,2.1946,1.5608;-1.0168,-1.608,.7706;-1.6906,-2.1137,1.2353;-2.1634,.4516,-.415;-1.629,1.1989,-.0863;1.2598,-.5853,-2.3732;1.1086,-1.4308,-1.9013;-1.2847,.0493,-2.9613;-1.6852,-.7872,-3.2172;-.3392,-.1739,-2.7771;.7466,-2.8651,-.8878;1.5309,-2.8937,-.3306;.0616,-2.4687,-.3085;-.1309,1.5931,3.1425;.3656,.7865,2.8655;-.9992,1.2648,3.3967; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1953 GEPOL Volume 1040.4460 GEPOL Surface-area 826.4847 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59307326 607.24610900 -1293.83918227 -2156.56607386 862.72689159 -0.07433547 -1368.87956470 682.28649144 2.00631198 45.000091435276 45.000091435276 90.000182870552 -45.103139521868 -4.024505989490 -49.127645511358 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 -530.3869 -530.3393 -530.2481 -530.0964 -530.0241 -529.9322 -529.8764 -529.7882 -529.7354 -30.6101 -30.3559 -30.2071 -30.0896 -29.9951 -29.9607 -29.5574 -29.4791 -29.3746 -16.3922 -16.0853 -16.0390 -15.8681 -15.8234 -15.7391 -15.6827 -15.6577 -15.6049 -13.3156 -13.2180 -13.0209 -12.4292 -12.2946 -12.0247 -11.8953 -11.7630 -11.3107 -10.2870 -10.1512 -10.1377 -10.0469 -9.9232 -9.8505 -9.7942 -9.7558 -9.6783 2.7666 4.0527 4.4334 4.5709 5.0718 5.1848 6.5047 6.6484 6.9221 7.9886 8.4925 8.7667 9.0137 9.1674 9.5569 9.7821 9.9766 10.1814 22.2969 22.4654 22.5452 23.1796 23.5210 23.6793 23.9592 24.2106 24.7262 24.9673 25.2306 25.6351 26.0092 26.1082 26.6450 26.8592 27.1083 27.4336 27.6542 28.0513 28.2816 28.3675 28.9663 29.3775 30.1367 30.5168 30.6984 31.3174 31.7090 31.9417 32.1981 32.3019 32.4978 32.8678 33.2203 33.5689 33.6766 34.2097 34.6663 35.7191 36.2973 36.8858 38.8558 39.6155 40.3872 46.6847 47.6818 47.8144 48.1994 48.2296 48.3257 48.3624 48.3936 48.4431 48.4615 48.5178 48.5578 48.5961 48.7026 48.7751 48.8631 48.9237 48.9267 49.0728 49.1245 49.1762 49.3293 49.4414 49.5539 50.0784 50.7464 51.5505 52.4477 53.0674 53.2611 53.6935 54.1274 54.3458 54.8064 55.0575 55.7408 68.1426 68.4059 68.8347 69.2185 69.3856 69.6974 70.1062 70.9254 71.2438 73.5254 74.1671 74.6359 74.8058 75.0377 75.3601 75.7322 75.8306 76.6980 687.4958 688.9760 689.5399 693.0808 694.0696 695.0670 696.0940 696.3088 696.7718 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 -0.939655 0.455833 0.447889 0.453696 0.470781 0.452809 -0.894021 0.468986 -0.895571 0.472554 0.471271 0.469586 -0.905351 0.468301 -0.951608 0.455873 -0.950254 0.447876 -0.921151 0.455397 0.457767 -0.914751 0.455811 0.463616 -0.913325 0.458152 0.459491 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 8.9397 0.5442 0.5521 0.5463 0.5292 0.5472 8.8940 0.5310 8.8956 0.5274 0.5287 0.5304 8.9054 0.5317 8.9516 0.5441 8.9503 0.5521 8.9212 0.5446 0.5422 8.9148 0.5442 0.5364 8.9133 0.5418 0.5405 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 -0.9397 0.4558 0.4479 0.4537 0.4708 0.4528 -0.8940 0.4690 -0.8956 0.4726 0.4713 0.4696 -0.9054 0.4683 -0.9516 0.4559 -0.9503 0.4479 -0.9212 0.4554 0.4578 -0.9148 0.4558 0.4636 -0.9133 0.4582 0.4595 1.6047 0.8161 0.8198 0.8228 0.8068 0.8181 1.6905 0.7651 1.6940 0.7622 0.7998 0.8042 1.6803 0.7654 1.5942 0.8135 1.5915 0.8266 1.6167 0.7764 0.8203 1.6258 0.7771 0.8094 1.6309 0.8179 0.7734 1.6047 0.8161 0.8198 0.8228 0.8068 0.8181 1.6905 0.7651 1.6940 0.7622 0.7998 0.8042 1.6803 0.7654 1.5942 0.8135 1.5915 0.8266 1.6167 0.7764 0.8203 1.6258 0.7771 0.8094 1.6309 0.8179 0.7734 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6836 0.7062 0.1668 0.1296 0.1149 0.6604 0.1627 0.6073 0.1959 0.1273 0.6908 0.7636 0.6490 0.7599 0.1455 0.6279 0.1225 0.1733 0.7631 0.1376 0.6905 0.6773 0.1755 0.1497 0.7776 0.6441 0.7763 0.6690 0.6516 0.7741 0 1 0 2 0 25 1 12 2 6 3 14 3 18 4 12 4 14 5 6 5 16 6 7 6 10 8 9 8 10 8 11 8 15 11 24 12 13 12 23 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010537159 -686.523605190884 -0.31020 0.00110 -0.30910 0.68475 0.24301 0.92776 1.33439 0.24424 1.57863 1.85698 4.72006 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:1.1738,-.5521,2.1005;.3877,-.9798,1.7055;1.5584,-.0569,1.3562;-1.8822,.3271,-1.3472;-1.4867,-.8464,.3335;1.4979,.0376,-1.6592;1.8203,1.0431,-.1872;2.5855,1.6264,-.1826;-.4169,2.3836,.5912;-.4786,3.3399,.5025;1.0484,1.6158,.0176;-.3485,2.1975,1.5602;-1.016,-1.6081,.7716;-1.6902,-2.1145,1.2349;-2.1654,.4522,-.4129;-1.6281,1.199,-.0884;1.2601,-.5862,-2.3716;1.1071,-1.4317,-1.9002;-1.284,.0506,-2.9597;-1.6818,-.7864,-3.217;-.3386,-.1712,-2.7751;.7449,-2.8674,-.888;1.5289,-2.8943,-.3309;.0599,-2.4676,-.3111;-.1316,1.5922,3.1429;.3639,.7856,2.8649;-1.0006,1.2649,3.3953; 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 607.1653360894 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 3.099e-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 0.021 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:1.1738,-.5521,2.1005;.3877,-.9798,1.7055;1.5584,-.0569,1.3562;-1.8822,.3271,-1.3472;-1.4867,-.8464,.3335;1.4979,.0376,-1.6592;1.8203,1.0431,-.1872;2.5855,1.6264,-.1826;-.4169,2.3836,.5912;-.4786,3.3399,.5025;1.0484,1.6158,.0176;-.3485,2.1975,1.5602;-1.016,-1.6081,.7716;-1.6902,-2.1145,1.2349;-2.1654,.4522,-.4129;-1.6281,1.199,-.0884;1.2601,-.5862,-2.3716;1.1071,-1.4317,-1.9002;-1.284,.0506,-2.9597;-1.6818,-.7864,-3.217;-.3386,-.1712,-2.7751;.7449,-2.8674,-.888;1.5289,-2.8943,-.3309;.0599,-2.4676,-.3111;-.1316,1.5922,3.1429;.3639,.7856,2.8649;-1.0006,1.2649,3.3953; 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 1040.7126 GEPOL Surface-area 826.7452 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store [belvis27.ccc.uam.es:04674] 3 more processes have sent help message help-mpi-btl-openib.txt / ib port not selected Overall time for CPCM initialization 0.3s -686.59303992 607.16533609 -1293.75837601 -2156.38953489 862.63115888 -0.07444232 -1368.88130131 682.28826139 2.00630933 45.000088120606 45.000088120606 90.000176241211 -45.103383452688 -4.024441027958 -49.127824480645 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3887 -530.3416 -530.2500 -530.1017 -530.0218 -529.9281 -529.8755 -529.7867 -529.7349 -30.6122 -30.3581 -30.2084 -30.0910 -29.9973 -29.9623 -29.5613 -29.4802 -29.3759 -16.3972 -16.0876 -16.0363 -15.8683 -15.8235 -15.7379 -15.6856 -15.6592 -15.6062 -13.3152 -13.2170 -13.0203 -12.4310 -12.2957 -12.0305 -11.8929 -11.7624 -11.3137 -10.2892 -10.1531 -10.1388 -10.0484 -9.9235 -9.8497 -9.7968 -9.7579 -9.6774 2.7651 4.0516 4.4336 4.5729 5.0714 5.1859 6.5053 6.6488 6.9234 7.9847 8.4929 8.7599 9.0099 9.1677 9.5562 9.7809 9.9743 10.1789 22.2929 22.4636 22.5549 23.1874 23.5245 23.6775 23.9618 24.2194 24.7337 24.9680 25.2389 25.6371 26.0143 26.1131 26.6439 26.8612 27.1005 27.4388 27.6577 28.0414 28.2857 28.3582 28.9719 29.3673 30.1548 30.5072 30.7010 31.3383 31.6997 31.9361 32.2013 32.3048 32.4929 32.8643 33.2140 33.5706 33.6793 34.2054 34.6628 35.7134 36.2934 36.8892 38.8762 39.6098 40.4059 46.6808 47.6846 47.8082 48.2022 48.2282 48.3271 48.3595 48.3901 48.4431 48.4604 48.5175 48.5588 48.5978 48.7025 48.7751 48.8599 48.9176 48.9291 49.0775 49.1247 49.1721 49.3318 49.4477 49.5537 50.0765 50.7444 51.5457 52.4532 53.0622 53.2643 53.6957 54.1171 54.3531 54.8154 55.0621 55.7518 68.1377 68.4028 68.8369 69.2280 69.3732 69.6877 70.1163 70.9299 71.2480 73.5665 74.1519 74.6504 74.7303 75.0382 75.3706 75.7550 75.8322 76.6527 687.4923 688.9805 689.5432 693.0734 694.0754 695.0695 696.0783 696.3077 696.7609 -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 -0.939555 0.455738 0.447777 0.453678 0.470730 0.452844 -0.893938 0.469022 -0.895538 0.472591 0.471253 0.469567 -0.905194 0.468339 -0.951593 0.455822 -0.950274 0.447769 -0.921068 0.455350 0.457626 -0.914787 0.455814 0.463544 -0.913116 0.458036 0.459565 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 8.9396 0.5443 0.5522 0.5463 0.5293 0.5472 8.8939 0.5310 8.8955 0.5274 0.5287 0.5304 8.9052 0.5317 8.9516 0.5442 8.9503 0.5522 8.9211 0.5446 0.5424 8.9148 0.5442 0.5365 8.9131 0.5420 0.5404 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 -0.9396 0.4557 0.4478 0.4537 0.4707 0.4528 -0.8939 0.4690 -0.8955 0.4726 0.4713 0.4696 -0.9052 0.4683 -0.9516 0.4558 -0.9503 0.4478 -0.9211 0.4554 0.4576 -0.9148 0.4558 0.4635 -0.9131 0.4580 0.4596 1.6046 0.8161 0.8199 0.8228 0.8068 0.8181 1.6906 0.7651 1.6941 0.7622 0.7997 0.8043 1.6806 0.7654 1.5943 0.8137 1.5915 0.8267 1.6168 0.7764 0.8205 1.6257 0.7771 0.8095 1.6310 0.8180 0.7733 1.6046 0.8161 0.8199 0.8228 0.8068 0.8181 1.6906 0.7651 1.6941 0.7622 0.7997 0.8043 1.6806 0.7654 1.5943 0.8137 1.5915 0.8267 1.6168 0.7764 0.8205 1.6257 0.7771 0.8095 1.6310 0.8180 0.7733 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6839 0.7064 0.1665 0.1294 0.1148 0.6607 0.1624 0.6077 0.1956 0.1273 0.6907 0.7636 0.6491 0.7599 0.1454 0.6281 0.1225 0.1731 0.7631 0.1377 0.6907 0.6774 0.1754 0.1497 0.7777 0.6444 0.7763 0.6689 0.6520 0.7741 0 1 0 2 0 25 1 12 2 6 3 14 3 18 4 12 4 14 5 6 5 16 6 7 6 10 8 9 8 10 8 11 8 15 11 24 12 13 12 23 14 15 16 17 16 20 17 21 18 19 18 20 21 22 21 23 24 25 24 26 -0.010535862 -686.523609249017 -0.30620 0.00079 -0.30541 0.69024 0.24517 0.93541 1.31938 0.24609 1.56547 1.84905 4.69991 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:1.1738,-.5521,2.1005;.3877,-.9798,1.7055;1.5584,-.0569,1.3562;-1.8822,.3271,-1.3472;-1.4867,-.8464,.3335;1.4979,.0376,-1.6592;1.8203,1.0431,-.1872;2.5855,1.6264,-.1826;-.4169,2.3836,.5912;-.4786,3.3399,.5025;1.0484,1.6158,.0176;-.3485,2.1975,1.5602;-1.016,-1.6081,.7716;-1.6902,-2.1145,1.2349;-2.1654,.4522,-.4129;-1.6281,1.199,-.0884;1.2601,-.5862,-2.3716;1.1071,-1.4317,-1.9002;-1.284,.0506,-2.9597;-1.6818,-.7864,-3.217;-.3386,-.1712,-2.7751;.7449,-2.8674,-.888;1.5289,-2.8943,-.3309;.0599,-2.4676,-.3111;-.1316,1.5922,3.1429;.3639,.7856,2.8649;-1.0006,1.2649,3.3953; 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 607.1653360894 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 3.099e-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 0.016 sec Total time needed 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.1738,-.5521,2.1005;.3877,-.9798,1.7055;1.5584,-.0569,1.3562;-1.8822,.3271,-1.3472;-1.4867,-.8464,.3335;1.4979,.0376,-1.6592;1.8203,1.0431,-.1872;2.5855,1.6264,-.1826;-.4169,2.3836,.5912;-.4786,3.3399,.5025;1.0484,1.6158,.0176;-.3485,2.1975,1.5602;-1.016,-1.6081,.7716;-1.6902,-2.1145,1.2349;-2.1654,.4522,-.4129;-1.6281,1.199,-.0884;1.2601,-.5862,-2.3716;1.1071,-1.4317,-1.9002;-1.284,.0506,-2.9597;-1.6818,-.7864,-3.217;-.3386,-.1712,-2.7751;.7449,-2.8674,-.888;1.5289,-2.8943,-.3309;.0599,-2.4676,-.3111;-.1316,1.5922,3.1429;.3639,.7856,2.8649;-1.0006,1.2649,3.3953; 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 1040.7126 GEPOL Surface-area 826.7452 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59303601 607.16533609 -1293.75837210 -2156.38917431 862.63080221 -0.07444297 -1368.88092416 682.28788815 2.00630987 45.000088122693 45.000088122693 90.000176245386 -45.103374066205 -4.024440788435 -49.127814854641 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 -530.3878 -530.3413 -530.2490 -530.0997 -530.0211 -529.9273 -529.8767 -529.7860 -529.7350 -30.6118 -30.3576 -30.2081 -30.0907 -29.9968 -29.9618 -29.5612 -29.4799 -29.3756 -16.3969 -16.0872 -16.0361 -15.8679 -15.8229 -15.7374 -15.6851 -15.6591 -15.6061 -13.3150 -13.2168 -13.0201 -12.4305 -12.2956 -12.0303 -11.8926 -11.7623 -11.3135 -10.2890 -10.1528 -10.1387 -10.0479 -9.9229 -9.8494 -9.7965 -9.7578 -9.6771 2.7653 4.0519 4.4338 4.5730 5.0716 5.1861 6.5055 6.6490 6.9235 7.9851 8.4934 8.7604 9.0098 9.1678 9.5565 9.7812 9.9746 10.1793 22.2930 22.4636 22.5551 23.1878 23.5249 23.6778 23.9620 24.2197 24.7341 24.9682 25.2393 25.6375 26.0145 26.1134 26.6441 26.8614 27.1007 27.4390 27.6580 28.0417 28.2859 28.3585 28.9721 29.3675 30.1549 30.5074 30.7013 31.3384 31.7001 31.9365 32.2014 32.3050 32.4933 32.8645 33.2144 33.5709 33.6795 34.2057 34.6630 35.7137 36.2936 36.8894 38.8763 39.6099 40.4062 46.6810 47.6849 47.8086 48.2023 48.2284 48.3273 48.3599 48.3904 48.4434 48.4608 48.5178 48.5591 48.5981 48.7027 48.7755 48.8602 48.9180 48.9291 49.0777 49.1250 49.1726 49.3322 49.4479 49.5540 50.0767 50.7446 51.5460 52.4535 53.0624 53.2647 53.6958 54.1174 54.3532 54.8157 55.0622 55.7520 68.1381 68.4033 68.8373 69.2283 69.3733 69.6879 70.1165 70.9301 71.2481 73.5669 74.1522 74.6508 74.7309 75.0383 75.3709 75.7553 75.8326 76.6532 687.4929 688.9810 689.5437 693.0742 694.0757 695.0702 696.0786 696.3079 696.7616 -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 -0.939560 0.455734 0.447782 0.453668 0.470720 0.452846 -0.893942 0.469021 -0.895525 0.472588 0.471254 0.469566 -0.905171 0.468334 -0.951572 0.455810 -0.950287 0.447763 -0.921061 0.455348 0.457623 -0.914793 0.455822 0.463538 -0.913088 0.458020 0.459559 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 8.9396 0.5443 0.5522 0.5463 0.5293 0.5472 8.8939 0.5310 8.8955 0.5274 0.5287 0.5304 8.9052 0.5317 8.9516 0.5442 8.9503 0.5522 8.9211 0.5447 0.5424 8.9148 0.5442 0.5365 8.9131 0.5420 0.5404 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 -0.9396 0.4557 0.4478 0.4537 0.4707 0.4528 -0.8939 0.4690 -0.8955 0.4726 0.4713 0.4696 -0.9052 0.4683 -0.9516 0.4558 -0.9503 0.4478 -0.9211 0.4553 0.4576 -0.9148 0.4558 0.4635 -0.9131 0.4580 0.4596 1.6046 0.8161 0.8199 0.8228 0.8069 0.8181 1.6906 0.7651 1.6941 0.7622 0.7997 0.8043 1.6806 0.7654 1.5943 0.8137 1.5914 0.8267 1.6168 0.7764 0.8205 1.6257 0.7771 0.8095 1.6310 0.8180 0.7733 1.6046 0.8161 0.8199 0.8228 0.8069 0.8181 1.6906 0.7651 1.6941 0.7622 0.7997 0.8043 1.6806 0.7654 1.5943 0.8137 1.5914 0.8267 1.6168 0.7764 0.8205 1.6257 0.7771 0.8095 1.6310 0.8180 0.7733 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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