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:.5292,-1.187,-2.0434;.4093,-.2265,-2.2225;-.2975,-1.4687,-1.6154;-.0365,-2.5719,2.1768;-1.0167,-2.4721,.2801;-.4265,1.7476,-1.7859;.9598,.5829,1.9542;1.044,1.4577,1.5281;-1.3973,2.2459,-.4397;-2.2246,2.7179,-.5858;1.3878,-.0391,1.3374;-1.5999,1.5073,.1954;-1.6047,-1.9701,-.3312;-2.379,-2.5237,-.4729;.2009,-3.0499,1.3757;.9383,-2.5257,.9986;.2074,1.4682,-2.4812;-.2711,1.5772,-3.3099;1.9818,-1.3395,.1828;1.5214,-1.2597,-.6934;2.8999,-1.5527,-.0083;-1.6973,.2762,1.2962;-.7646,.3102,1.6053;-1.746,-.5216,.7334;.9951,3.0755,.6458;1.5762,2.8982,-.0984;.0984,2.936,.2806; 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 606.9366090646 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 3.066e-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 0.008 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:.5292,-1.187,-2.0434;.4093,-.2265,-2.2225;-.2975,-1.4687,-1.6154;-.0365,-2.5719,2.1768;-1.0167,-2.4721,.2801;-.4265,1.7476,-1.7859;.9598,.5829,1.9542;1.044,1.4577,1.5281;-1.3973,2.2459,-.4397;-2.2246,2.7179,-.5858;1.3878,-.0391,1.3374;-1.5999,1.5073,.1954;-1.6047,-1.9701,-.3312;-2.379,-2.5237,-.4729;.2009,-3.0499,1.3757;.9383,-2.5257,.9986;.2074,1.4682,-2.4812;-.2711,1.5772,-3.3099;1.9818,-1.3395,.1828;1.5214,-1.2597,-.6934;2.8999,-1.5527,-.0083;-1.6973,.2762,1.2962;-.7646,.3102,1.6053;-1.746,-.5216,.7334;.9951,3.0755,.6458;1.5762,2.8982,-.0984;.0984,2.936,.2806; 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 1942 GEPOL Volume 1045.5962 GEPOL Surface-area 831.5718 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -686.59115985 606.93660906 -1293.52776892 -2156.13648140 862.60871248 -0.07178134 -1368.87469480 682.28353495 2.00631354 44.999995580333 44.999995580333 89.999991160666 -45.102720119975 -4.023873922119 -49.126594042094 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 -530.2985 -530.2854 -530.2441 -530.1607 -530.0638 -530.0530 -529.8015 -529.7925 -529.7415 -30.5617 -30.4090 -30.2047 -30.1013 -29.9419 -29.9075 -29.7019 -29.4673 -29.3379 -16.3381 -16.2503 -16.0928 -15.9353 -15.8108 -15.7752 -15.7023 -15.6513 -15.5745 -13.2689 -13.1360 -12.8087 -12.4750 -12.3189 -12.0431 -11.9521 -11.6423 -11.3449 -10.2194 -10.1520 -10.1250 -10.0524 -9.9460 -9.9334 -9.8222 -9.7865 -9.6553 2.7907 3.7682 4.4794 4.7476 5.0780 5.2147 6.2140 6.6184 7.3038 8.0352 8.1838 8.5358 9.0232 9.3204 9.5076 9.6182 9.9127 10.2676 22.5395 22.7128 23.0692 23.1962 23.3460 23.6431 23.8999 24.0729 24.8847 25.0185 25.1232 25.6491 25.9623 26.0356 26.2931 26.9411 27.0530 27.4453 27.7247 27.9418 28.3204 28.4871 28.7769 29.3408 30.0528 30.6005 30.8882 31.1016 31.3371 31.7113 32.2780 32.6359 32.7334 33.0115 33.1856 33.6405 33.7533 34.3796 34.6915 34.9290 36.7335 37.3302 39.0811 39.4811 40.0603 46.3730 46.9102 48.0165 48.1656 48.2913 48.3417 48.4323 48.4580 48.4885 48.5266 48.6178 48.6506 48.7099 48.7416 48.7706 48.8099 48.8893 48.9518 48.9894 49.1425 49.2337 49.3286 49.4576 49.5387 50.1970 50.4853 52.0404 52.9439 53.0825 53.2522 53.6638 53.9057 54.3196 54.9851 55.4319 56.1173 67.7902 67.9476 68.7560 69.5127 69.7907 70.1202 70.4455 70.4619 71.5512 73.5862 73.8394 74.3629 74.4101 74.7570 75.3991 75.5125 75.6914 76.0761 687.1347 687.9259 691.4503 692.6004 693.7728 694.9009 695.3215 696.4544 696.9326 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 -0.947551 0.457216 0.450175 0.459894 0.466344 0.466746 -0.947819 0.444857 -0.905763 0.470432 0.452060 0.470808 -0.896797 0.469256 -0.908496 0.463575 -0.916000 0.459739 -0.903706 0.468247 0.468908 -0.951226 0.449266 0.453148 -0.910336 0.455714 0.461309 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9476 0.5428 0.5498 0.5401 0.5337 0.5333 8.9478 0.5551 8.9058 0.5296 0.5479 0.5292 8.8968 0.5307 8.9085 0.5364 8.9160 0.5403 8.9037 0.5318 0.5311 8.9512 0.5507 0.5469 8.9103 0.5443 0.5387 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9476 0.4572 0.4502 0.4599 0.4663 0.4667 -0.9478 0.4449 -0.9058 0.4704 0.4521 0.4708 -0.8968 0.4693 -0.9085 0.4636 -0.9160 0.4597 -0.9037 0.4682 0.4689 -0.9512 0.4493 0.4531 -0.9103 0.4557 0.4613 1.5955 0.8191 0.8167 0.7741 0.8055 0.8057 1.5869 0.8291 1.6793 0.7645 0.8182 0.8054 1.6859 0.7654 1.6377 0.8082 1.6269 0.7732 1.6792 0.8073 0.7655 1.5921 0.8264 0.8204 1.6284 0.7783 0.8094 1.5955 0.8191 0.8167 0.7741 0.8055 0.8057 1.5869 0.8291 1.6793 0.7645 0.8182 0.8054 1.6859 0.7654 1.6377 0.8082 1.6269 0.7732 1.6792 0.8073 0.7655 1.5921 0.8264 0.8204 1.6284 0.7783 0.8094 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6603 0.7042 0.1855 0.1594 0.1120 0.7723 0.6393 0.1633 0.1403 0.6600 0.6875 0.6952 0.1590 0.1419 0.7613 0.6099 0.1268 0.1198 0.1921 0.7630 0.1359 0.6701 0.1380 0.7738 0.6194 0.7627 0.6676 0.6826 0.7757 0.6808 0 1 0 2 0 19 1 16 2 12 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 8 26 10 18 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010517339 -686.521590664748 -1.02986 -0.09099 -1.12085 -0.17818 -0.07581 -0.25399 -1.64391 -0.17586 -1.81977 2.15230 5.47071 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:.5296,-1.1857,-2.0451;.4079,-.2252,-2.2213;-.2964,-1.4688,-1.6167;-.0361,-2.5744,2.1781;-1.0147,-2.4731,.2778;-.4265,1.7466,-1.7887;.9594,.5844,1.9566;1.0458,1.4592,1.5303;-1.3996,2.2456,-.4408;-2.2225,2.724,-.5817;1.3853,-.038,1.3395;-1.6026,1.5077,.1953;-1.6043,-1.9718,-.3326;-2.378,-2.5266,-.4712;.2021,-3.0508,1.3759;.9387,-2.5252,.9982;.2061,1.4702,-2.4865;-.2774,1.5726,-3.3118;1.9812,-1.3364,.183;1.5209,-1.2636,-.6936;2.8992,-1.5527,-.0064;-1.6996,.2759,1.2963;-.7666,.3117,1.6045;-1.7456,-.5205,.7318;.995,3.077,.6479;1.5834,2.8997,-.0924;.1029,2.9307,.2763; 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 606.6676403251 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 3.070e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.045 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:.5296,-1.1857,-2.0451;.4079,-.2252,-2.2213;-.2964,-1.4688,-1.6167;-.0361,-2.5744,2.1781;-1.0147,-2.4731,.2778;-.4265,1.7466,-1.7887;.9594,.5844,1.9566;1.0458,1.4592,1.5303;-1.3996,2.2456,-.4408;-2.2225,2.724,-.5817;1.3853,-.038,1.3395;-1.6026,1.5077,.1953;-1.6043,-1.9718,-.3326;-2.378,-2.5266,-.4712;.2021,-3.0508,1.3759;.9387,-2.5252,.9982;.2061,1.4702,-2.4865;-.2774,1.5726,-3.3118;1.9812,-1.3364,.183;1.5209,-1.2636,-.6936;2.8992,-1.5527,-.0064;-1.6996,.2759,1.2963;-.7666,.3117,1.6045;-1.7456,-.5205,.7318;.995,3.077,.6479;1.5834,2.8997,-.0924;.1029,2.9307,.2763; 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 1942 GEPOL Volume 1045.8997 GEPOL Surface-area 832.0613 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -686.59109179 606.66764033 -1293.25873212 -2155.58384031 862.32510819 -0.07190035 -1368.87509204 682.28400025 2.00631275 44.999996183185 44.999996183185 89.999992366370 -45.102748136908 -4.023729054577 -49.126477191485 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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48.4620 48.4874 48.5259 48.6145 48.6517 48.7114 48.7422 48.7690 48.8084 48.8885 48.9495 48.9886 49.1437 49.2325 49.3265 49.4537 49.5348 50.1971 50.4753 52.0422 52.9487 53.0777 53.2541 53.6639 53.9253 54.3250 54.9826 55.4488 56.1382 67.8153 67.9311 68.7522 69.5102 69.7936 70.1242 70.4562 70.4728 71.5429 73.5924 73.8367 74.3354 74.4012 74.7535 75.3643 75.4888 75.6960 76.0396 687.1293 687.9207 691.4644 692.5999 693.7670 694.8987 695.2958 696.4473 696.9182 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 -0.947323 0.457076 0.450203 0.459894 0.466207 0.466745 -0.947743 0.444785 -0.905945 0.470345 0.452048 0.470760 -0.896832 0.469223 -0.908496 0.463526 -0.915892 0.459755 -0.903719 0.468255 0.468941 -0.950885 0.449177 0.453090 -0.910201 0.455839 0.461165 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 8.9473 0.5429 0.5498 0.5401 0.5338 0.5333 8.9477 0.5552 8.9059 0.5297 0.5480 0.5292 8.8968 0.5308 8.9085 0.5365 8.9159 0.5402 8.9037 0.5317 0.5311 8.9509 0.5508 0.5469 8.9102 0.5442 0.5388 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 -0.9473 0.4571 0.4502 0.4599 0.4662 0.4667 -0.9477 0.4448 -0.9059 0.4703 0.4520 0.4708 -0.8968 0.4692 -0.9085 0.4635 -0.9159 0.4598 -0.9037 0.4683 0.4689 -0.9509 0.4492 0.4531 -0.9102 0.4558 0.4612 1.5957 0.8192 0.8166 0.7742 0.8057 0.8057 1.5869 0.8292 1.6787 0.7645 0.8182 0.8054 1.6857 0.7655 1.6376 0.8082 1.6270 0.7732 1.6791 0.8073 0.7655 1.5925 0.8265 0.8204 1.6285 0.7781 0.8096 1.5957 0.8192 0.8166 0.7742 0.8057 0.8057 1.5869 0.8292 1.6787 0.7645 0.8182 0.8054 1.6857 0.7655 1.6376 0.8082 1.6270 0.7732 1.6791 0.8073 0.7655 1.5925 0.8265 0.8204 1.6285 0.7781 0.8096 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6606 0.7044 0.1853 0.1592 0.1118 0.7723 0.6395 0.1633 0.1397 0.6606 0.6876 0.6955 0.1588 0.1419 0.7613 0.6101 0.1266 0.1196 0.1920 0.7631 0.1357 0.6700 0.1380 0.7738 0.6196 0.7627 0.6679 0.6829 0.7758 0.6811 0 1 0 2 0 19 1 16 2 12 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 8 26 10 18 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010509317 -686.521617831723 -1.01723 -0.08976 -1.10700 -0.19362 -0.07539 -0.26902 -1.63252 -0.17529 -1.80781 2.13682 5.43135 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:.5309,-1.187,-2.0466;.4093,-.2273,-2.225;-.2964,-1.4681,-1.6195;-.0352,-2.5788,2.1793;-1.014,-2.4747,.2781;-.4283,1.7496,-1.7962;.9578,.5852,1.9619;1.0458,1.4607,1.5369;-1.4005,2.2475,-.4414;-2.2184,2.7342,-.5769;1.3834,-.0359,1.3442;-1.605,1.5082,.1925;-1.6023,-1.9754,-.3349;-2.3756,-2.5313,-.4708;.2043,-3.0536,1.3761;.9405,-2.5268,.9985;.2006,1.4694,-2.4951;-.287,1.5662,-3.3178;1.98,-1.3357,.1847;1.52,-1.2525,-.6908;2.8976,-1.5527,-.0064;-1.7027,.2769,1.2946;-.7705,.3127,1.6053;-1.7461,-.5207,.7322;1,3.0753,.6508;1.5901,2.8997,-.0897;.1094,2.9276,.2781; 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 606.2348990337 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 3.082e-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 0.009 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:.5309,-1.187,-2.0466;.4093,-.2273,-2.225;-.2964,-1.4681,-1.6195;-.0352,-2.5788,2.1793;-1.014,-2.4747,.2781;-.4283,1.7496,-1.7962;.9578,.5852,1.9619;1.0458,1.4607,1.5369;-1.4005,2.2475,-.4414;-2.2184,2.7342,-.5769;1.3834,-.0359,1.3442;-1.605,1.5082,.1925;-1.6023,-1.9754,-.3349;-2.3756,-2.5313,-.4708;.2043,-3.0536,1.3761;.9405,-2.5268,.9985;.2006,1.4694,-2.4951;-.287,1.5662,-3.3178;1.98,-1.3357,.1847;1.52,-1.2525,-.6908;2.8976,-1.5527,-.0064;-1.7027,.2769,1.2946;-.7705,.3127,1.6053;-1.7461,-.5207,.7322;1,3.0753,.6508;1.5901,2.8997,-.0897;.1094,2.9276,.2781; 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 1940 GEPOL Volume 1046.3978 GEPOL Surface-area 832.7012 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59096319 606.23489903 -1292.82586222 -2154.71695179 861.89108957 -0.07186411 -1368.87701415 682.28605097 2.00630954 44.999993957996 44.999993957996 89.999987915992 -45.102901333043 -4.023519381783 -49.126420714826 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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48.4613 48.4873 48.5278 48.6095 48.6483 48.7055 48.7414 48.7682 48.8056 48.8825 48.9496 48.9882 49.1424 49.2272 49.3350 49.4436 49.5307 50.1906 50.4738 52.0467 52.9500 53.0816 53.2640 53.6690 53.9383 54.3307 54.9924 55.4607 56.1435 67.7899 67.9298 68.7338 69.4996 69.7833 70.1012 70.4424 70.4762 71.5089 73.5613 73.8166 74.3308 74.3698 74.7502 75.3623 75.4684 75.6227 76.0220 687.1173 687.9087 691.4588 692.5882 693.7459 694.8776 695.2610 696.4285 696.8835 -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 -0.947083 0.456996 0.450163 0.459863 0.465991 0.466481 -0.947624 0.444858 -0.906017 0.470153 0.451885 0.470657 -0.896819 0.469107 -0.908684 0.463526 -0.915668 0.459808 -0.903562 0.468159 0.468978 -0.950294 0.449079 0.452985 -0.909979 0.456059 0.460982 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9471 0.5430 0.5498 0.5401 0.5340 0.5335 8.9476 0.5551 8.9060 0.5298 0.5481 0.5293 8.8968 0.5309 8.9087 0.5365 8.9157 0.5402 8.9036 0.5318 0.5310 8.9503 0.5509 0.5470 8.9100 0.5439 0.5390 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9471 0.4570 0.4502 0.4599 0.4660 0.4665 -0.9476 0.4449 -0.9060 0.4702 0.4519 0.4707 -0.8968 0.4691 -0.9087 0.4635 -0.9157 0.4598 -0.9036 0.4682 0.4690 -0.9503 0.4491 0.4530 -0.9100 0.4561 0.4610 1.5960 0.8193 0.8167 0.7742 0.8059 0.8060 1.5869 0.8291 1.6781 0.7647 0.8183 0.8055 1.6855 0.7655 1.6373 0.8083 1.6271 0.7731 1.6792 0.8075 0.7655 1.5931 0.8265 0.8204 1.6287 0.7779 0.8098 1.5960 0.8193 0.8167 0.7742 0.8059 0.8060 1.5869 0.8291 1.6781 0.7647 0.8183 0.8055 1.6855 0.7655 1.6373 0.8083 1.6271 0.7731 1.6792 0.8075 0.7655 1.5931 0.8265 0.8204 1.6287 0.7779 0.8098 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6613 0.7046 0.1849 0.1587 0.1117 0.7723 0.6400 0.1631 0.1390 0.6617 0.6876 0.6961 0.1583 0.1419 0.7614 0.6106 0.1263 0.1190 0.1915 0.7632 0.1350 0.6699 0.1381 0.7738 0.6202 0.7627 0.6685 0.6836 0.7758 0.6816 0 1 0 2 0 19 1 16 2 12 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 8 26 10 18 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010492802 -686.521642614511 -1.01278 -0.08731 -1.10009 -0.17897 -0.07292 -0.25189 -1.62165 -0.17502 -1.79667 2.12171 5.39296 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:.5314,-1.1866,-2.0483;.4083,-.2274,-2.2271;-.2958,-1.4685,-1.6215;-.0345,-2.5817,2.1796;-1.0118,-2.4768,.2764;-.4313,1.7496,-1.8016;.9559,.5863,1.9666;1.045,1.4615,1.5414;-1.4002,2.2492,-.442;-2.2154,2.7415,-.5742;1.3819,-.0349,1.3493;-1.6058,1.5114,.193;-1.6009,-1.9776,-.3358;-2.3737,-2.5346,-.4705;.2069,-3.0549,1.3761;.9418,-2.5259,.9993;.1962,1.47,-2.5015;-.2948,1.5622,-3.3229;1.9792,-1.3326,.1854;1.5201,-1.2562,-.691;2.8969,-1.5512,-.0034;-1.7047,.2776,1.2935;-.7731,.313,1.6055;-1.747,-.5201,.7313;1.0039,3.0737,.6529;1.595,2.8984,-.0867;.1138,2.927,.2789; 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 605.9463781533 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 3.088e-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 0.008 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:.5314,-1.1866,-2.0483;.4083,-.2274,-2.2271;-.2958,-1.4685,-1.6215;-.0345,-2.5817,2.1796;-1.0118,-2.4768,.2764;-.4313,1.7496,-1.8016;.9559,.5863,1.9666;1.045,1.4615,1.5414;-1.4002,2.2492,-.442;-2.2154,2.7415,-.5742;1.3819,-.0349,1.3493;-1.6058,1.5114,.193;-1.6009,-1.9776,-.3358;-2.3737,-2.5346,-.4705;.2069,-3.0549,1.3761;.9418,-2.5259,.9993;.1962,1.47,-2.5015;-.2948,1.5622,-3.3229;1.9792,-1.3326,.1854;1.5201,-1.2562,-.691;2.8969,-1.5512,-.0034;-1.7047,.2776,1.2935;-.7731,.313,1.6055;-1.747,-.5201,.7313;1.0039,3.0737,.6529;1.595,2.8984,-.0867;.1138,2.927,.2789; 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 1942 GEPOL Volume 1046.7777 GEPOL Surface-area 833.2331 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59089516 605.94637815 -1292.53727331 -2154.14371429 861.60644098 -0.07185847 -1368.87569171 682.28479656 2.00631129 44.999993619684 44.999993619684 89.999987239368 -45.102715548223 -4.023373027678 -49.126088575901 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 -530.2960 -530.2631 -530.2489 -530.1576 -530.0667 -530.0650 -529.8113 -529.8106 -529.7384 -30.5564 -30.4012 -30.2069 -30.1115 -29.9364 -29.9165 -29.7085 -29.4806 -29.3518 -16.3325 -16.2555 -16.0823 -15.9404 -15.8142 -15.7789 -15.6979 -15.6452 -15.5745 -13.2615 -13.1229 -12.8063 -12.4669 -12.3206 -12.0592 -11.9599 -11.6464 -11.3556 -10.2154 -10.1544 -10.1258 -10.0473 -9.9530 -9.9399 -9.8297 -9.7933 -9.6618 2.7850 3.7661 4.4731 4.7428 5.0715 5.2129 6.1941 6.6128 7.2909 8.0151 8.1756 8.5203 9.0098 9.3055 9.4939 9.5816 9.8910 10.2422 22.5512 22.7494 23.0936 23.2244 23.3755 23.6550 23.8925 24.0655 24.8843 25.0369 25.1158 25.6812 25.9742 26.0620 26.3100 26.9374 27.0583 27.4532 27.7183 27.9462 28.3087 28.4955 28.7795 29.2964 30.0332 30.5904 30.8715 31.0702 31.3015 31.7004 32.2512 32.5679 32.7375 33.0118 33.1682 33.6198 33.7081 34.3332 34.6445 34.9025 36.6892 37.2857 39.0969 39.4887 40.0579 46.3391 46.8923 48.0207 48.1704 48.2775 48.3478 48.4230 48.4640 48.4871 48.5313 48.6087 48.6487 48.7041 48.7422 48.7664 48.8061 48.8809 48.9477 48.9892 49.1412 49.2253 49.3310 49.4367 49.5268 50.1909 50.4734 52.0517 52.9497 53.0852 53.2732 53.6709 53.9480 54.3376 54.9927 55.4620 56.1450 67.7800 67.9317 68.7167 69.4866 69.7790 70.0848 70.4360 70.4676 71.4950 73.5644 73.8042 74.3198 74.3603 74.7320 75.3320 75.4476 75.6339 76.0024 687.1105 687.9019 691.4501 692.5815 693.7312 694.8676 695.2423 696.4172 696.8642 -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 -0.946964 0.456917 0.450178 0.459841 0.465891 0.466344 -0.947635 0.444870 -0.906058 0.470106 0.451839 0.470608 -0.896815 0.469076 -0.908763 0.463536 -0.915550 0.459837 -0.903535 0.468174 0.468948 -0.950088 0.449055 0.452950 -0.909824 0.456119 0.460943 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 8.9470 0.5431 0.5498 0.5402 0.5341 0.5337 8.9476 0.5551 8.9061 0.5299 0.5482 0.5294 8.8968 0.5309 8.9088 0.5365 8.9155 0.5402 8.9035 0.5318 0.5311 8.9501 0.5509 0.5470 8.9098 0.5439 0.5391 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 -0.9470 0.4569 0.4502 0.4598 0.4659 0.4663 -0.9476 0.4449 -0.9061 0.4701 0.4518 0.4706 -0.8968 0.4691 -0.9088 0.4635 -0.9155 0.4598 -0.9035 0.4682 0.4689 -0.9501 0.4491 0.4530 -0.9098 0.4561 0.4609 1.5961 0.8194 0.8166 0.7742 0.8060 0.8061 1.5869 0.8291 1.6779 0.7647 0.8183 0.8055 1.6853 0.7655 1.6371 0.8082 1.6272 0.7731 1.6792 0.8075 0.7655 1.5933 0.8265 0.8204 1.6289 0.7778 0.8098 1.5961 0.8194 0.8166 0.7742 0.8060 0.8061 1.5869 0.8291 1.6779 0.7647 0.8183 0.8055 1.6853 0.7655 1.6371 0.8082 1.6272 0.7731 1.6792 0.8075 0.7655 1.5933 0.8265 0.8204 1.6289 0.7778 0.8098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6616 0.7046 0.1847 0.1585 0.1116 0.7724 0.6403 0.1630 0.1387 0.6622 0.6876 0.6964 0.1581 0.1419 0.7615 0.6110 0.1261 0.1188 0.1912 0.7633 0.1347 0.6699 0.1381 0.7738 0.6204 0.7627 0.6687 0.6840 0.7758 0.6818 0 1 0 2 0 19 1 16 2 12 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 8 26 10 18 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010480458 -686.521666999877 -1.01197 -0.08636 -1.09834 -0.18538 -0.07184 -0.25722 -1.61304 -0.17502 -1.78805 2.11415 5.37375 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:.5325,-1.1858,-2.0494;.4047,-.2274,-2.2297;-.2932,-1.4717,-1.6224;-.031,-2.5805,2.1795;-1.0099,-2.478,.276;-.4357,1.7484,-1.806;.9542,.5866,1.9713;1.0445,1.461,1.5448;-1.3977,2.2528,-.4419;-2.214,2.7442,-.5742;1.3795,-.036,1.3546;-1.6036,1.5138,.1912;-1.5994,-1.9789,-.3357;-2.372,-2.5363,-.471;.208,-3.0562,1.3773;.9425,-2.5287,.9978;.1906,1.4696,-2.507;-.3015,1.5628,-3.3283;1.9786,-1.3328,.1871;1.5196,-1.255,-.6892;2.8963,-1.5496,-.0027;-1.7058,.2786,1.2924;-.7748,.3154,1.6053;-1.7471,-.5188,.7296;1.0062,3.073,.6554;1.5993,2.8958,-.0812;.1167,2.9264,.2789; 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 605.7164350722 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.095e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 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:.5325,-1.1858,-2.0494;.4047,-.2274,-2.2297;-.2932,-1.4717,-1.6224;-.031,-2.5805,2.1795;-1.0099,-2.478,.276;-.4357,1.7484,-1.806;.9542,.5866,1.9713;1.0445,1.461,1.5448;-1.3977,2.2528,-.4419;-2.214,2.7442,-.5742;1.3795,-.036,1.3546;-1.6036,1.5138,.1912;-1.5994,-1.9789,-.3357;-2.372,-2.5363,-.471;.208,-3.0562,1.3773;.9425,-2.5287,.9978;.1906,1.4696,-2.507;-.3015,1.5628,-3.3283;1.9786,-1.3328,.1871;1.5196,-1.255,-.6892;2.8963,-1.5496,-.0027;-1.7058,.2786,1.2924;-.7748,.3154,1.6053;-1.7471,-.5188,.7296;1.0062,3.073,.6554;1.5993,2.8958,-.0812;.1167,2.9264,.2789; 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 1941 GEPOL Volume 1046.9577 GEPOL Surface-area 833.5669 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59084260 605.71643507 -1292.30727767 -2153.67832018 861.37104251 -0.07194973 -1368.87424525 682.28340265 2.00631327 44.999993821755 44.999993821755 89.999987643511 -45.102574420531 -4.023277590786 -49.125852011317 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 -530.2962 -530.2738 -530.2524 -530.1603 -530.0643 -530.0602 -529.8059 -529.8052 -529.7405 -30.5560 -30.4026 -30.2058 -30.1096 -29.9385 -29.9160 -29.7087 -29.4791 -29.3521 -16.3330 -16.2548 -16.0801 -15.9379 -15.8151 -15.7786 -15.6980 -15.6438 -15.5747 -13.2620 -13.1215 -12.8064 -12.4665 -12.3206 -12.0561 -11.9591 -11.6483 -11.3570 -10.2165 -10.1559 -10.1273 -10.0485 -9.9524 -9.9392 -9.8280 -9.7923 -9.6635 2.7837 3.7657 4.4714 4.7396 5.0725 5.2123 6.1922 6.6074 7.2876 8.0156 8.1765 8.5148 9.0058 9.3035 9.4865 9.5813 9.8852 10.2364 22.5598 22.7586 23.0997 23.2265 23.3695 23.6553 23.8911 24.0707 24.8913 25.0396 25.1184 25.6860 25.9754 26.0604 26.3145 26.9374 27.0613 27.4553 27.7228 27.9458 28.3027 28.4912 28.7741 29.2836 30.0321 30.5847 30.8650 31.0676 31.3001 31.6962 32.2511 32.5580 32.7296 33.0139 33.1604 33.6182 33.7022 34.3196 34.6368 34.8993 36.6899 37.2790 39.0956 39.4985 40.0591 46.3329 46.8946 48.0217 48.1675 48.2780 48.3421 48.4237 48.4656 48.4877 48.5298 48.6090 48.6485 48.7023 48.7419 48.7653 48.8067 48.8805 48.9450 48.9894 49.1435 49.2278 49.3306 49.4387 49.5301 50.1891 50.4685 52.0512 52.9497 53.0884 53.2738 53.6712 53.9539 54.3412 54.9923 55.4510 56.1499 67.8151 67.9295 68.7023 69.4668 69.7669 70.0774 70.4272 70.4521 71.4759 73.5842 73.8164 74.3123 74.3488 74.7179 75.3109 75.4310 75.6315 75.9636 687.1014 687.8999 691.4499 692.5781 693.7314 694.8608 695.2283 696.4113 696.8575 -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 -0.946899 0.456852 0.450128 0.459837 0.465825 0.466228 -0.947485 0.444910 -0.905821 0.470202 0.451769 0.470542 -0.896791 0.469050 -0.908798 0.463476 -0.915449 0.459871 -0.903466 0.468099 0.468943 -0.949987 0.448961 0.452866 -0.909867 0.456079 0.460925 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 8.9469 0.5431 0.5499 0.5402 0.5342 0.5338 8.9475 0.5551 8.9058 0.5298 0.5482 0.5295 8.8968 0.5310 8.9088 0.5365 8.9154 0.5401 8.9035 0.5319 0.5311 8.9500 0.5510 0.5471 8.9099 0.5439 0.5391 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 -0.9469 0.4569 0.4501 0.4598 0.4658 0.4662 -0.9475 0.4449 -0.9058 0.4702 0.4518 0.4705 -0.8968 0.4690 -0.9088 0.4635 -0.9154 0.4599 -0.9035 0.4681 0.4689 -0.9500 0.4490 0.4529 -0.9099 0.4561 0.4609 1.5961 0.8194 0.8166 0.7742 0.8061 0.8062 1.5870 0.8290 1.6783 0.7646 0.8183 0.8056 1.6852 0.7656 1.6370 0.8083 1.6272 0.7731 1.6792 0.8076 0.7655 1.5932 0.8266 0.8205 1.6288 0.7777 0.8099 1.5961 0.8194 0.8166 0.7742 0.8061 0.8062 1.5870 0.8290 1.6783 0.7646 0.8183 0.8056 1.6852 0.7656 1.6370 0.8083 1.6272 0.7731 1.6792 0.8076 0.7655 1.5932 0.8266 0.8205 1.6288 0.7777 0.8099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6618 0.7047 0.1844 0.1584 0.1115 0.7724 0.6405 0.1628 0.1386 0.6625 0.6876 0.6967 0.1579 0.1419 0.7614 0.6114 0.1262 0.1184 0.1909 0.7633 0.1345 0.6699 0.1382 0.7738 0.6208 0.7627 0.6689 0.6842 0.7759 0.6817 0 1 0 2 0 19 1 16 2 12 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 8 26 10 18 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010472368 -686.521664590016 -1.01101 -0.08640 -1.09741 -0.18962 -0.06992 -0.25954 -1.61973 -0.17612 -1.79585 2.12056 5.39003 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:.533,-1.1856,-2.0513;.4063,-.2277,-2.2348;-.293,-1.4701,-1.6239;-.029,-2.5867,2.1799;-1.007,-2.479,.2766;-.4421,1.7492,-1.8159;.9508,.5858,1.9801;1.0428,1.4609,1.5553;-1.3933,2.2577,-.4438;-2.2082,2.7542,-.5711;1.3758,-.0357,1.3621;-1.6018,1.5193,.1883;-1.5968,-1.9819,-.3364;-2.3689,-2.5404,-.471;.2127,-3.0588,1.3765;.9455,-2.5268,1.0008;.1799,1.4683,-2.5198;-.3178,1.5567,-3.3389;1.9782,-1.3301,.1889;1.5198,-1.2544,-.6878;2.8954,-1.5489,-.0007;-1.708,.2803,1.2893;-.7786,.3182,1.6056;-1.7474,-.5175,.7269;1.0104,3.0696,.6603;1.6066,2.8934,-.0731;.1221,2.9227,.2804; 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 605.3062521073 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 3.105e-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:.533,-1.1856,-2.0513;.4063,-.2277,-2.2348;-.293,-1.4701,-1.6239;-.029,-2.5867,2.1799;-1.007,-2.479,.2766;-.4421,1.7492,-1.8159;.9508,.5858,1.9801;1.0428,1.4609,1.5553;-1.3933,2.2577,-.4438;-2.2082,2.7542,-.5711;1.3758,-.0357,1.3621;-1.6018,1.5193,.1883;-1.5968,-1.9819,-.3364;-2.3689,-2.5404,-.471;.2127,-3.0588,1.3765;.9455,-2.5268,1.0008;.1799,1.4683,-2.5198;-.3178,1.5567,-3.3389;1.9782,-1.3301,.1889;1.5198,-1.2544,-.6878;2.8954,-1.5489,-.0007;-1.708,.2803,1.2893;-.7786,.3182,1.6056;-1.7474,-.5175,.7269;1.0104,3.0696,.6603;1.6066,2.8934,-.0731;.1221,2.9227,.2804; 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 1940 GEPOL Volume 1047.2644 GEPOL Surface-area 834.0370 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59079024 605.30625211 -1291.89704234 -2152.86198864 860.96494630 -0.07198138 -1368.87259674 682.28180651 2.00631555 44.999994897750 44.999994897750 89.999989795501 -45.102267063528 -4.023108933911 -49.125375997439 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 -530.2958 -530.2777 -530.2534 -530.1516 -530.0669 -530.0588 -529.8096 -529.8093 -529.7446 -30.5542 -30.4027 -30.2044 -30.1084 -29.9384 -29.9154 -29.7104 -29.4801 -29.3551 -16.3309 -16.2513 -16.0772 -15.9364 -15.8142 -15.7782 -15.7000 -15.6443 -15.5751 -13.2605 -13.1195 -12.8066 -12.4656 -12.3202 -12.0547 -11.9588 -11.6514 -11.3595 -10.2168 -10.1572 -10.1281 -10.0467 -9.9521 -9.9393 -9.8296 -9.7927 -9.6660 2.7830 3.7653 4.4683 4.7336 5.0725 5.2096 6.1850 6.6019 7.2798 8.0135 8.1834 8.5088 9.0008 9.3012 9.4766 9.5746 9.8729 10.2243 22.5656 22.7700 23.1077 23.2324 23.3780 23.6572 23.8850 24.0671 24.8953 25.0469 25.1243 25.6974 25.9783 26.0602 26.3145 26.9355 27.0667 27.4532 27.7220 27.9482 28.2897 28.4947 28.7714 29.2592 30.0287 30.5865 30.8668 31.0559 31.2896 31.6875 32.2415 32.5333 32.7165 33.0118 33.1527 33.6051 33.6896 34.3008 34.6168 34.8911 36.6672 37.2635 39.1042 39.4970 40.0539 46.3182 46.8926 48.0259 48.1719 48.2776 48.3371 48.4237 48.4643 48.4891 48.5293 48.6078 48.6499 48.6986 48.7415 48.7643 48.8064 48.8766 48.9402 48.9880 49.1434 49.2260 49.3298 49.4322 49.5267 50.1874 50.4693 52.0578 52.9496 53.0920 53.2777 53.6706 53.9590 54.3530 54.9894 55.4454 56.1569 67.8518 67.9605 68.6741 69.4429 69.7529 70.0498 70.4113 70.4330 71.4477 73.5773 73.8308 74.3073 74.3405 74.6944 75.2899 75.4172 75.6230 75.9154 687.0880 687.8931 691.4556 692.5671 693.7342 694.8496 695.2021 696.3918 696.8288 -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 -0.946876 0.456740 0.450117 0.459712 0.465651 0.466088 -0.947185 0.445002 -0.905344 0.470312 0.451624 0.470479 -0.896788 0.469004 -0.908792 0.463465 -0.915439 0.459885 -0.903267 0.467928 0.468956 -0.949825 0.448828 0.452731 -0.910044 0.456173 0.460870 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 8.9469 0.5433 0.5499 0.5403 0.5343 0.5339 8.9472 0.5550 8.9053 0.5297 0.5484 0.5295 8.8968 0.5310 8.9088 0.5365 8.9154 0.5401 8.9033 0.5321 0.5310 8.9498 0.5512 0.5473 8.9100 0.5438 0.5391 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 -0.9469 0.4567 0.4501 0.4597 0.4657 0.4661 -0.9472 0.4450 -0.9053 0.4703 0.4516 0.4705 -0.8968 0.4690 -0.9088 0.4635 -0.9154 0.4599 -0.9033 0.4679 0.4690 -0.9498 0.4488 0.4527 -0.9100 0.4562 0.4609 1.5960 0.8196 0.8166 0.7742 0.8063 0.8062 1.5874 0.8289 1.6791 0.7645 0.8183 0.8056 1.6850 0.7656 1.6370 0.8083 1.6269 0.7731 1.6793 0.8077 0.7654 1.5932 0.8267 0.8206 1.6285 0.7775 0.8100 1.5960 0.8196 0.8166 0.7742 0.8063 0.8062 1.5874 0.8289 1.6791 0.7645 0.8183 0.8056 1.6850 0.7656 1.6370 0.8083 1.6269 0.7731 1.6793 0.8077 0.7654 1.5932 0.8267 0.8206 1.6285 0.7775 0.8100 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6623 0.7048 0.1839 0.1580 0.1114 0.7726 0.6408 0.1628 0.1383 0.6630 0.6875 0.6974 0.1578 0.1418 0.7614 0.6122 0.1266 0.1177 0.1901 0.7634 0.1341 0.6699 0.1383 0.7738 0.6215 0.7627 0.6692 0.6848 0.7760 0.6814 0 1 0 2 0 19 1 16 2 12 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 8 26 10 18 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010455283 -686.521705729673 -1.00954 -0.08532 -1.09486 -0.18574 -0.06647 -0.25221 -1.60559 -0.17621 -1.78180 2.10645 5.35418 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:.5338,-1.1846,-2.0516;.403,-.2276,-2.2365;-.2918,-1.4722,-1.6255;-.0275,-2.5876,2.18;-1.005,-2.4799,.2759;-.4446,1.7512,-1.8216;.9485,.5854,1.9848;1.0421,1.4601,1.5594;-1.3905,2.2599,-.4454;-2.203,2.7606,-.569;1.3747,-.0364,1.3682;-1.6011,1.5216,.186;-1.5954,-1.983,-.3365;-2.3672,-2.5418,-.4708;.2146,-3.0599,1.3766;.9466,-2.527,1.0003;.1742,1.4677,-2.5273;-.3272,1.552,-3.3442;1.9778,-1.3278,.1899;1.5206,-1.2517,-.6871;2.895,-1.5478,.0014;-1.7089,.2812,1.287;-.7804,.3177,1.6063;-1.7478,-.5172,.7259;1.012,3.0672,.6635;1.6104,2.8908,-.0687;.1245,2.9218,.2813; 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 605.1490641358 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 3.111e-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 0.020 sec Total time needed 0.029 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:.5338,-1.1846,-2.0516;.403,-.2276,-2.2365;-.2918,-1.4722,-1.6255;-.0275,-2.5876,2.18;-1.005,-2.4799,.2759;-.4446,1.7512,-1.8216;.9485,.5854,1.9848;1.0421,1.4601,1.5594;-1.3905,2.2599,-.4454;-2.203,2.7606,-.569;1.3747,-.0364,1.3682;-1.6011,1.5216,.186;-1.5954,-1.983,-.3365;-2.3672,-2.5418,-.4708;.2146,-3.0599,1.3766;.9466,-2.527,1.0003;.1742,1.4677,-2.5273;-.3272,1.552,-3.3442;1.9778,-1.3278,.1899;1.5206,-1.2517,-.6871;2.895,-1.5478,.0014;-1.7089,.2812,1.287;-.7804,.3177,1.6063;-1.7478,-.5172,.7259;1.012,3.0672,.6635;1.6104,2.8908,-.0687;.1245,2.9218,.2813; 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 1940 GEPOL Volume 1047.4069 GEPOL Surface-area 834.2746 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59076458 605.14906414 -1291.73982872 -2152.55324513 860.81341641 -0.07196194 -1368.87312909 682.28236450 2.00631469 44.999995634039 44.999995634039 89.999991268077 -45.102315577134 -4.023062891546 -49.125378468680 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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48.4642 48.4911 48.5285 48.6061 48.6487 48.6964 48.7407 48.7631 48.8054 48.8767 48.9392 48.9876 49.1434 49.2249 49.3317 49.4316 49.5245 50.1874 50.4689 52.0579 52.9486 53.0967 53.2800 53.6716 53.9581 54.3581 54.9887 55.4347 56.1569 67.8515 67.9531 68.6702 69.4381 69.7494 70.0387 70.4077 70.4319 71.4431 73.5788 73.8316 74.2989 74.3325 74.6898 75.2842 75.4141 75.6174 75.9036 687.0807 687.8902 691.4592 692.5621 693.7308 694.8457 695.1873 696.3854 696.8180 -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 -0.946823 0.456716 0.450072 0.459714 0.465594 0.466081 -0.947174 0.445035 -0.905245 0.470310 0.451569 0.470525 -0.896785 0.468965 -0.908860 0.463466 -0.915447 0.459865 -0.903217 0.467895 0.468956 -0.949748 0.448792 0.452677 -0.910018 0.456254 0.460832 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9468 0.5433 0.5499 0.5403 0.5344 0.5339 8.9472 0.5550 8.9052 0.5297 0.5484 0.5295 8.8968 0.5310 8.9089 0.5365 8.9154 0.5401 8.9032 0.5321 0.5310 8.9497 0.5512 0.5473 8.9100 0.5437 0.5392 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9468 0.4567 0.4501 0.4597 0.4656 0.4661 -0.9472 0.4450 -0.9052 0.4703 0.4516 0.4705 -0.8968 0.4690 -0.9089 0.4635 -0.9154 0.4599 -0.9032 0.4679 0.4690 -0.9497 0.4488 0.4527 -0.9100 0.4563 0.4608 1.5960 0.8196 0.8166 0.7742 0.8064 0.8062 1.5874 0.8289 1.6793 0.7645 0.8183 0.8056 1.6849 0.7656 1.6369 0.8083 1.6268 0.7731 1.6793 0.8078 0.7654 1.5932 0.8267 0.8206 1.6286 0.7774 0.8100 1.5960 0.8196 0.8166 0.7742 0.8064 0.8062 1.5874 0.8289 1.6793 0.7645 0.8183 0.8056 1.6849 0.7656 1.6369 0.8083 1.6268 0.7731 1.6793 0.8078 0.7654 1.5932 0.8267 0.8206 1.6286 0.7774 0.8100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6625 0.7049 0.1836 0.1579 0.1113 0.7726 0.6409 0.1627 0.1381 0.6632 0.6874 0.6977 0.1576 0.1419 0.7614 0.6125 0.1267 0.1174 0.1898 0.7634 0.1340 0.6698 0.1383 0.7738 0.6218 0.7628 0.6694 0.6850 0.7760 0.6814 0 1 0 2 0 19 1 16 2 12 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 7 24 8 9 8 11 8 26 10 18 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010447726 -686.521717627564 -1.00773 -0.08457 -1.09230 -0.18784 -0.06480 -0.25264 -1.59883 -0.17591 -1.77474 2.09921 5.33576 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:.5338,-1.1846,-2.0516;.403,-.2276,-2.2365;-.2918,-1.4722,-1.6255;-.0275,-2.5876,2.18;-1.005,-2.4799,.2759;-.4446,1.7512,-1.8216;.9485,.5854,1.9848;1.0421,1.4601,1.5594;-1.3905,2.2599,-.4454;-2.203,2.7606,-.569;1.3747,-.0364,1.3682;-1.6011,1.5216,.186;-1.5954,-1.983,-.3365;-2.3672,-2.5418,-.4708;.2146,-3.0599,1.3766;.9466,-2.527,1.0003;.1742,1.4677,-2.5273;-.3272,1.552,-3.3442;1.9778,-1.3278,.1899;1.5206,-1.2517,-.6871;2.895,-1.5478,.0014;-1.7089,.2812,1.287;-.7804,.3177,1.6063;-1.7478,-.5172,.7259;1.012,3.0672,.6635;1.6104,2.8908,-.0687;.1245,2.9218,.2813; 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 605.1490641358 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 3.111e-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 0.009 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:.5338,-1.1846,-2.0516;.403,-.2276,-2.2365;-.2918,-1.4722,-1.6255;-.0275,-2.5876,2.18;-1.005,-2.4799,.2759;-.4446,1.7512,-1.8216;.9485,.5854,1.9848;1.0421,1.4601,1.5594;-1.3905,2.2599,-.4454;-2.203,2.7606,-.569;1.3747,-.0364,1.3682;-1.6011,1.5216,.186;-1.5954,-1.983,-.3365;-2.3672,-2.5418,-.4708;.2146,-3.0599,1.3766;.9466,-2.527,1.0003;.1742,1.4677,-2.5273;-.3272,1.552,-3.3442;1.9778,-1.3278,.1899;1.5206,-1.2517,-.6871;2.895,-1.5478,.0014;-1.7089,.2812,1.287;-.7804,.3177,1.6063;-1.7478,-.5172,.7259;1.012,3.0672,.6635;1.6104,2.8908,-.0687;.1245,2.9218,.2813; 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 1940 GEPOL Volume 1047.4069 GEPOL Surface-area 834.2746 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.5s) Overall time for CPCM initialization 0.6s -686.59075371 605.14906414 -1291.73981784 -2152.55283803 860.81302018 -0.07196420 -1368.87304011 682.28228641 2.00631479 44.999995648879 44.999995648879 89.999991297758 -45.102392519131 -4.023063917524 -49.125456436654 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 -530.2943 -530.2773 -530.2535 -530.1542 -530.0642 -530.0600 -529.8083 -529.8070 -529.7431 -30.5533 -30.4031 -30.2037 -30.1084 -29.9376 -29.9136 -29.7117 -29.4803 -29.3560 -16.3292 -16.2499 -16.0744 -15.9379 -15.8144 -15.7778 -15.6990 -15.6434 -15.5746 -13.2599 -13.1199 -12.8068 -12.4645 -12.3206 -12.0542 -11.9590 -11.6518 -11.3587 -10.2168 -10.1573 -10.1285 -10.0460 -9.9518 -9.9389 -9.8303 -9.7932 -9.6654 2.7836 3.7659 4.4673 4.7325 5.0720 5.2092 6.1839 6.6001 7.2778 8.0134 8.1827 8.5043 9.0010 9.3001 9.4751 9.5727 9.8701 10.2228 22.5666 22.7723 23.1159 23.2318 23.3763 23.6584 23.8834 24.0635 24.8960 25.0496 25.1255 25.7000 25.9792 26.0622 26.3188 26.9343 27.0687 27.4554 27.7192 27.9498 28.2834 28.4972 28.7704 29.2484 30.0314 30.5883 30.8652 31.0542 31.2878 31.6850 32.2396 32.5169 32.7151 33.0164 33.1476 33.6028 33.6835 34.2887 34.6075 34.8886 36.6643 37.2563 39.1020 39.4913 40.0480 46.3128 46.8945 48.0256 48.1719 48.2783 48.3374 48.4242 48.4649 48.4909 48.5297 48.6066 48.6488 48.6965 48.7408 48.7631 48.8058 48.8763 48.9399 48.9882 49.1432 49.2252 49.3313 49.4307 49.5246 50.1874 50.4691 52.0583 52.9488 53.0972 53.2805 53.6719 53.9585 54.3582 54.9890 55.4353 56.1569 67.8504 67.9525 68.6710 69.4386 69.7497 70.0393 70.4082 70.4326 71.4435 73.5786 73.8309 74.2996 74.3328 74.6903 75.2842 75.4142 75.6174 75.9046 687.0814 687.8904 691.4604 692.5614 693.7300 694.8460 695.1910 696.3853 696.8195 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 -0.946807 0.456679 0.450076 0.459719 0.465567 0.466077 -0.947111 0.445051 -0.905117 0.470285 0.451534 0.470485 -0.896756 0.468935 -0.908880 0.463455 -0.915377 0.459803 -0.903175 0.467860 0.468953 -0.949714 0.448771 0.452644 -0.910098 0.456315 0.460829 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 8.9468 0.5433 0.5499 0.5403 0.5344 0.5339 8.9471 0.5549 8.9051 0.5297 0.5485 0.5295 8.8968 0.5311 8.9089 0.5365 8.9154 0.5402 8.9032 0.5321 0.5310 8.9497 0.5512 0.5474 8.9101 0.5437 0.5392 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9468 0.4567 0.4501 0.4597 0.4656 0.4661 -0.9471 0.4451 -0.9051 0.4703 0.4515 0.4705 -0.8968 0.4689 -0.9089 0.4635 -0.9154 0.4598 -0.9032 0.4679 0.4690 -0.9497 0.4488 0.4526 -0.9101 0.4563 0.4608 1.5960 0.8196 0.8166 0.7742 0.8064 0.8062 1.5875 0.8289 1.6794 0.7645 0.8183 0.8056 1.6850 0.7657 1.6369 0.8083 1.6269 0.7732 1.6794 0.8078 0.7654 1.5932 0.8268 0.8206 1.6285 0.7773 0.8100 1.5960 0.8196 0.8166 0.7742 0.8064 0.8062 1.5875 0.8289 1.6794 0.7645 0.8183 0.8056 1.6850 0.7657 1.6369 0.8083 1.6269 0.7732 1.6794 0.8078 0.7654 1.5932 0.8268 0.8206 1.6285 0.7773 0.8100 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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