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:1.0391,-1.4943,-1.7442;.4213,-1.025,-2.3377;.4877,-1.8902,-1.0477;.8461,-.2636,2.3238;.3297,-1.8558,1.0934;-1.1713,.4985,-2.4105;-.2646,1.1568,2.5001;-.287,1.7917,3.2156;-1.709,1.4596,-1.0404;-2.4498,2.0654,-1.0723;.0748,1.6449,1.6961;-1.9089,.8061,-.3097;-.3614,-2.2904,.5159;-.4424,-3.1922,.8265;1.3939,-.9712,1.9422;1.9027,-.543,1.2304;-.9201,-.1598,-3.0864;-1.7012,-.6885,-3.2568;2.3765,.2449,-.3304;1.8957,-.4036,-.9212;3.2667,.3116,-.6749;-2.0984,-.2013,.9371;-1.5841,.2375,1.6364;-1.6037,-1.0154,.7315;.5931,2.2445,.2801;-.1507,2.0719,-.3231;1.2974,1.6272,.0117; 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 625.1163809252 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 2.916e-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:1.0391,-1.4943,-1.7442;.4213,-1.025,-2.3377;.4877,-1.8902,-1.0477;.8461,-.2636,2.3238;.3297,-1.8558,1.0934;-1.1713,.4985,-2.4105;-.2646,1.1568,2.5001;-.287,1.7917,3.2156;-1.709,1.4596,-1.0404;-2.4498,2.0654,-1.0723;.0748,1.6449,1.6961;-1.9089,.8061,-.3097;-.3614,-2.2904,.5159;-.4424,-3.1922,.8265;1.3939,-.9712,1.9422;1.9027,-.543,1.2304;-.9201,-.1598,-3.0864;-1.7012,-.6885,-3.2568;2.3765,.2449,-.3304;1.8957,-.4036,-.9212;3.2667,.3116,-.6749;-2.0984,-.2013,.9371;-1.5841,.2375,1.6364;-1.6037,-1.0154,.7315;.5931,2.2445,.2801;-.1507,2.0719,-.3231;1.2974,1.6272,.0117; 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 1910 GEPOL Volume 1020.3657 GEPOL Surface-area 788.7276 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.59823835 625.11638093 -1311.71461927 -2192.74480233 881.03018305 -0.05703940 -1368.98495827 682.38671992 2.00617175 44.999885137083 44.999885137083 89.999770274167 -45.119991449221 -4.032607715182 -49.152599164403 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 -530.1767 -530.1604 -530.1185 -530.0989 -529.9818 -529.9267 -529.9176 -529.8600 -529.8114 -30.6196 -30.3252 -30.2229 -30.1906 -29.9166 -29.8026 -29.7255 -29.5019 -29.3340 -16.3870 -16.2344 -16.1771 -16.1692 -15.9887 -15.8203 -15.7541 -15.7026 -15.6560 -13.6530 -13.1403 -12.7274 -12.4990 -12.3833 -11.8994 -11.8201 -11.7556 -11.0969 -10.0971 -10.0846 -10.0555 -10.0433 -9.8944 -9.8702 -9.8541 -9.8169 -9.7882 2.9833 4.2034 4.4461 4.5508 5.1125 6.5703 6.6632 6.7669 6.8396 8.5195 8.8631 9.0203 9.3126 9.5249 9.7894 9.9386 10.1308 10.3748 22.1786 22.4150 22.9907 23.2514 23.3250 23.7067 24.1522 24.2995 24.5269 24.9120 24.9547 25.3000 25.7094 26.1305 26.2751 26.6325 27.0668 27.2498 27.5137 28.3230 28.8994 29.1638 29.6220 30.0425 30.2522 30.7930 31.2052 31.4882 31.6313 32.2296 32.4419 32.6507 33.2542 33.3890 33.7901 34.2139 34.5808 34.8209 35.4135 35.8589 37.6015 38.1732 38.3707 39.0459 39.8672 46.2487 47.2606 48.0525 48.1570 48.3243 48.3871 48.4408 48.4999 48.5252 48.5540 48.6037 48.6783 48.6846 48.7603 48.7929 48.8942 48.8979 48.9858 49.0957 49.1498 49.1995 49.3287 49.3872 50.1875 50.3829 51.5424 52.4768 53.1020 53.2479 53.4481 53.6724 54.1926 54.5186 54.9133 55.2341 55.4632 68.3069 69.2255 69.4903 69.9866 70.1922 70.5805 70.7174 70.9140 71.1510 74.5141 74.9317 75.1443 75.3117 75.7513 75.9816 76.1621 76.6412 76.7377 686.6562 688.9503 692.5571 693.4301 693.7735 695.6294 695.9431 696.7720 697.1860 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 -0.948068 0.459756 0.453416 0.457951 0.470095 0.464584 -0.912585 0.465766 -0.907727 0.466756 0.467812 0.472000 -0.907825 0.466155 -0.939872 0.456936 -0.917707 0.458305 -0.910327 0.471251 0.465709 -0.940665 0.456457 0.459836 -0.944431 0.456283 0.460138 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 8.9481 0.5402 0.5466 0.5420 0.5299 0.5354 8.9126 0.5342 8.9077 0.5332 0.5322 0.5280 8.9078 0.5338 8.9399 0.5431 8.9177 0.5417 8.9103 0.5287 0.5343 8.9407 0.5435 0.5402 8.9444 0.5437 0.5399 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9481 0.4598 0.4534 0.4580 0.4701 0.4646 -0.9126 0.4658 -0.9077 0.4668 0.4678 0.4720 -0.9078 0.4662 -0.9399 0.4569 -0.9177 0.4583 -0.9103 0.4713 0.4657 -0.9407 0.4565 0.4598 -0.9444 0.4563 0.4601 1.5988 0.8162 0.8178 0.8147 0.8032 0.8088 1.6659 0.7691 1.6764 0.7672 0.8064 0.8026 1.6751 0.7682 1.6094 0.8147 1.6208 0.7753 1.6718 0.8033 0.7685 1.6092 0.8146 0.8135 1.6032 0.8149 0.8128 1.5988 0.8162 0.8178 0.8147 0.8032 0.8088 1.6659 0.7691 1.6764 0.7672 0.8064 0.8026 1.6751 0.7682 1.6094 0.8147 1.6208 0.7753 1.6718 0.8033 0.7685 1.6092 0.8146 0.8135 1.6032 0.8149 0.8128 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6699 0.6856 0.1949 0.1465 0.1298 0.1298 0.6834 0.6058 0.1922 0.1363 0.6691 0.7648 0.6087 0.1241 0.7644 0.6042 0.1293 0.1915 0.1926 0.7652 0.1346 0.6830 0.1301 0.7745 0.6045 0.7652 0.1326 0.6878 0.6785 0.6849 0.6783 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 8 25 10 24 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.011076927 -686.521969206582 -0.72811 -0.08914 -0.81725 0.16629 0.03438 0.20067 0.38568 0.00576 0.39144 0.92811 2.35907 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:1.0407,-1.5024,-1.7722;.3728,-1.0251,-2.3116;.5316,-1.9114,-1.0453;.8658,-.2595,2.3211;.3185,-1.8567,1.1205;-1.2167,.4863,-2.4177;-.261,1.1567,2.4979;-.2897,1.7862,3.224;-1.6939,1.4519,-1.0388;-2.435,2.0632,-1.0936;.0768,1.6556,1.7015;-1.916,.8099,-.3055;-.3469,-2.2818,.5072;-.4536,-3.187,.8156;1.4204,-.9824,1.969;1.913,-.5719,1.2311;-.9196,-.1269,-3.1225;-1.6675,-.7151,-3.273;2.3718,.2399,-.3342;1.8994,-.3988,-.9411;3.2709,.3147,-.667;-2.1297,-.2121,.946;-1.6062,.2594,1.6218;-1.6085,-1.0165,.7519;.6152,2.2748,.2799;-.1683,2.0928,-.2767;1.2878,1.6225,-.0029; 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 622.1415692001 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 2.981e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.030 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:1.0407,-1.5024,-1.7722;.3728,-1.0251,-2.3116;.5316,-1.9114,-1.0453;.8658,-.2595,2.3211;.3185,-1.8567,1.1205;-1.2167,.4863,-2.4177;-.261,1.1567,2.4979;-.2897,1.7862,3.224;-1.6939,1.4519,-1.0388;-2.435,2.0632,-1.0936;.0768,1.6556,1.7015;-1.916,.8099,-.3055;-.3469,-2.2818,.5072;-.4536,-3.187,.8156;1.4204,-.9824,1.969;1.913,-.5719,1.2311;-.9196,-.1269,-3.1225;-1.6675,-.7151,-3.273;2.3718,.2399,-.3342;1.8994,-.3988,-.9411;3.2709,.3147,-.667;-2.1297,-.2121,.946;-1.6062,.2594,1.6218;-1.6085,-1.0165,.7519;.6152,2.2748,.2799;-.1683,2.0928,-.2767;1.2878,1.6225,-.0029; 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 1923 GEPOL Volume 1025.7751 GEPOL Surface-area 794.5694 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.60011532 622.14156920 -1308.74168452 -2186.71762950 877.97594498 -0.06023614 -1368.86039140 682.26027608 2.00636097 44.999955496730 44.999955496730 89.999910993459 -45.101443203409 -4.030093839186 -49.131537042595 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 -530.2504 -530.2139 -530.1543 -530.1410 -530.0234 -529.9557 -529.9354 -529.8693 -529.8218 -30.5845 -30.3134 -30.1928 -30.1653 -29.9031 -29.7756 -29.6933 -29.4802 -29.3162 -16.3131 -16.1661 -16.1245 -16.0970 -15.8945 -15.7596 -15.6946 -15.6405 -15.6071 -13.6066 -13.1080 -12.7240 -12.5168 -12.4054 -11.9160 -11.8951 -11.7933 -11.1516 -10.1087 -10.0885 -10.0732 -10.0600 -9.9066 -9.8752 -9.8607 -9.8038 -9.7862 2.9226 4.1547 4.3751 4.4975 5.0519 6.5142 6.6213 6.6895 6.7790 8.4716 8.7915 8.9308 9.1421 9.4303 9.7121 9.8503 10.0392 10.2927 22.2177 22.5381 23.0479 23.2229 23.3553 23.7000 24.1482 24.3926 24.5657 24.8717 25.0121 25.3030 25.6747 26.1988 26.3683 26.6426 27.1021 27.3563 27.4838 28.2860 28.8945 29.0825 29.5244 30.0082 30.2048 30.7570 31.1474 31.3925 31.5603 32.2113 32.3426 32.5113 33.1073 33.2816 33.6130 34.0716 34.4400 34.6550 35.2916 35.7374 37.7134 38.3484 38.5068 39.2861 40.1193 46.2876 47.2489 48.0366 48.1875 48.3268 48.4024 48.4141 48.4860 48.5089 48.5525 48.6037 48.6673 48.6914 48.7545 48.7841 48.8673 48.8851 48.9579 49.1055 49.1437 49.1881 49.3101 49.3580 50.1333 50.2977 51.4597 52.5502 53.0327 53.1992 53.3365 53.5360 54.1149 54.4762 54.9860 55.3273 55.5522 68.2650 69.0739 69.3529 69.8498 69.9935 70.3459 70.6068 70.7515 70.9574 74.3503 74.7307 74.9347 75.0130 75.3810 75.6138 75.7801 76.2293 76.2685 686.5861 688.8878 692.5209 693.3487 693.8693 695.6502 695.8636 696.6665 697.0676 -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 -0.948504 0.455260 0.453152 0.456550 0.468810 0.464103 -0.910324 0.466495 -0.903941 0.468018 0.466479 0.471807 -0.904804 0.466806 -0.939031 0.455432 -0.915615 0.457636 -0.908302 0.470482 0.466395 -0.939151 0.455311 0.458337 -0.944996 0.455163 0.458434 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 8.9485 0.5447 0.5468 0.5434 0.5312 0.5359 8.9103 0.5335 8.9039 0.5320 0.5335 0.5282 8.9048 0.5332 8.9390 0.5446 8.9156 0.5424 8.9083 0.5295 0.5336 8.9392 0.5447 0.5417 8.9450 0.5448 0.5416 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 -0.9485 0.4553 0.4532 0.4566 0.4688 0.4641 -0.9103 0.4665 -0.9039 0.4680 0.4665 0.4718 -0.9048 0.4668 -0.9390 0.4554 -0.9156 0.4576 -0.9083 0.4705 0.4664 -0.9392 0.4553 0.4583 -0.9450 0.4552 0.4584 1.5972 0.8206 0.8177 0.8153 0.8047 0.8087 1.6682 0.7684 1.6834 0.7659 0.8080 0.8029 1.6796 0.7676 1.6102 0.8157 1.6247 0.7753 1.6741 0.8042 0.7679 1.6108 0.8150 0.8144 1.6024 0.8159 0.8139 1.5972 0.8206 0.8177 0.8153 0.8047 0.8087 1.6682 0.7684 1.6834 0.7659 0.8080 0.8029 1.6796 0.7676 1.6102 0.8157 1.6247 0.7753 1.6741 0.8042 0.7679 1.6108 0.8150 0.8144 1.6024 0.8159 0.8139 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6691 0.6859 0.1935 0.1523 0.1306 0.1295 0.6848 0.6098 0.1900 0.1399 0.6668 0.7644 0.6120 0.1234 0.7635 0.6063 0.1310 0.1903 0.1915 0.7648 0.1341 0.6853 0.1293 0.7757 0.6073 0.7646 0.1330 0.6895 0.6803 0.6843 0.6793 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 8 25 10 24 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010995897 -686.524358633401 -0.84800 -0.10235 -0.95035 0.09415 0.03849 0.13263 0.48991 0.01028 0.50019 1.08210 2.75049 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:1.0235,-1.5151,-1.8023;.3364,-1.0109,-2.2993;.5318,-1.9101,-1.053;.8864,-.2599,2.3297;.3551,-1.8683,1.1055;-1.249,.4759,-2.4272;-.2612,1.1541,2.4918;-.2965,1.7721,3.2307;-1.6719,1.4369,-1.0388;-2.414,2.0483,-1.1213;.0997,1.6632,1.7153;-1.9223,.7995,-.3127;-.3394,-2.2617,.5101;-.4665,-3.1692,.812;1.4523,-.9907,2.0052;1.9289,-.5893,1.2493;-.9172,-.0987,-3.1569;-1.6318,-.7423,-3.2804;2.3535,.2339,-.3402;1.9043,-.4083,-.958;3.2623,.3206,-.6515;-2.1701,-.2181,.9653;-1.6368,.2717,1.6224;-1.6267,-1.0113,.7744;.628,2.3085,.2732;-.172,2.1014,-.2552;1.2854,1.6343,-.0028; 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 619.5830236898 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 3.078e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.025 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:1.0235,-1.5151,-1.8023;.3364,-1.0109,-2.2993;.5318,-1.9101,-1.053;.8864,-.2599,2.3297;.3551,-1.8683,1.1055;-1.249,.4759,-2.4272;-.2612,1.1541,2.4918;-.2965,1.7721,3.2307;-1.6719,1.4369,-1.0388;-2.414,2.0483,-1.1213;.0997,1.6632,1.7153;-1.9223,.7995,-.3127;-.3394,-2.2617,.5101;-.4665,-3.1692,.812;1.4523,-.9907,2.0052;1.9289,-.5893,1.2493;-.9172,-.0987,-3.1569;-1.6318,-.7423,-3.2804;2.3535,.2339,-.3402;1.9043,-.4083,-.958;3.2623,.3206,-.6515;-2.1701,-.2181,.9653;-1.6368,.2717,1.6224;-1.6267,-1.0113,.7744;.628,2.3085,.2732;-.172,2.1014,-.2552;1.2854,1.6343,-.0028; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1931 GEPOL Volume 1030.4398 GEPOL Surface-area 800.3605 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.60023285 619.58302369 -1306.18325654 -2181.53271175 875.34945521 -0.06304177 -1368.77840137 682.17816852 2.00648227 45.000008857552 45.000008857552 90.000017715103 -45.088600503920 -4.027885653571 -49.116486157491 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 -530.3211 -530.2567 -530.1838 -530.1798 -530.0560 -529.9634 -529.9462 -529.8592 -529.8211 -30.5654 -30.3176 -30.1741 -30.1579 -29.8864 -29.7626 -29.6793 -29.4612 -29.3154 -16.2460 -16.1373 -16.0846 -16.0266 -15.7817 -15.7109 -15.6484 -15.5793 -15.5519 -13.5744 -13.0697 -12.7558 -12.5452 -12.4303 -11.9592 -11.9131 -11.8407 -11.2017 -10.1337 -10.1054 -10.0851 -10.0802 -9.9071 -9.8780 -9.8603 -9.7873 -9.7709 2.8710 4.1082 4.3256 4.4639 5.0023 6.4767 6.5784 6.6270 6.7380 8.3858 8.6978 8.8265 9.0094 9.3408 9.6329 9.7443 9.9238 10.1851 22.2290 22.5767 23.0725 23.2232 23.3359 23.6571 24.1536 24.3919 24.6120 24.8875 25.0694 25.3331 25.6842 26.1713 26.4927 26.6912 27.1528 27.4899 27.5097 28.2769 28.8921 28.9987 29.4455 30.0046 30.1253 30.7699 31.0806 31.2705 31.5319 32.1888 32.1983 32.4482 33.0241 33.1025 33.4962 33.9498 34.2888 34.5027 35.1600 35.6463 37.7749 38.3915 38.5902 39.3148 40.3059 46.2948 47.2287 48.0322 48.1909 48.3065 48.3787 48.3940 48.4491 48.4970 48.5264 48.6208 48.6627 48.7022 48.7336 48.7918 48.8701 48.8941 48.9641 49.1264 49.1670 49.1956 49.3292 49.3752 50.0737 50.2262 51.3369 52.5307 52.9479 53.1567 53.2587 53.4297 54.1405 54.4743 55.0001 55.3671 55.5613 68.1290 68.8545 69.1630 69.6635 69.7875 70.0991 70.3789 70.7435 70.8630 74.1803 74.3808 74.7332 74.8669 75.0315 75.2362 75.2685 75.6689 75.8449 686.5151 688.8064 692.4131 693.1720 693.8451 695.5888 695.7301 696.5406 696.8889 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 -0.948412 0.451922 0.452378 0.454708 0.467288 0.463872 -0.907421 0.467007 -0.900180 0.469340 0.464904 0.471065 -0.901743 0.467621 -0.937511 0.454055 -0.914078 0.456666 -0.906080 0.469040 0.466634 -0.937695 0.453979 0.456951 -0.945304 0.454283 0.456712 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 8.9484 0.5481 0.5476 0.5453 0.5327 0.5361 8.9074 0.5330 8.9002 0.5307 0.5351 0.5289 8.9017 0.5324 8.9375 0.5459 8.9141 0.5433 8.9061 0.5310 0.5334 8.9377 0.5460 0.5430 8.9453 0.5457 0.5433 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 -0.9484 0.4519 0.4524 0.4547 0.4673 0.4639 -0.9074 0.4670 -0.9002 0.4693 0.4649 0.4711 -0.9017 0.4676 -0.9375 0.4541 -0.9141 0.4567 -0.9061 0.4690 0.4666 -0.9377 0.4540 0.4570 -0.9453 0.4543 0.4567 1.5959 0.8235 0.8177 0.8165 0.8068 0.8078 1.6710 0.7679 1.6896 0.7646 0.8099 0.8040 1.6831 0.7668 1.6114 0.8158 1.6276 0.7758 1.6759 0.8060 0.7676 1.6126 0.8157 0.8148 1.6017 0.8164 0.8149 1.5959 0.8235 0.8177 0.8165 0.8068 0.8078 1.6710 0.7679 1.6896 0.7646 0.8099 0.8040 1.6831 0.7668 1.6114 0.8158 1.6276 0.7758 1.6759 0.8060 0.7676 1.6126 0.8157 0.8148 1.6017 0.8164 0.8149 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6688 0.6877 0.1904 0.1560 0.1296 0.1281 0.6880 0.6164 0.1860 0.1422 0.6647 0.7642 0.6178 0.1219 0.7626 0.6105 0.1310 0.1870 0.1891 0.7643 0.1324 0.6889 0.1267 0.7768 0.6126 0.7645 0.1320 0.6924 0.6833 0.6850 0.6819 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 8 25 10 24 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010923065 -686.524981616218 -0.84924 -0.11907 -0.96831 0.01609 0.04605 0.06214 0.55204 0.01813 0.57017 1.12543 2.86061 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:1.0149,-1.5202,-1.8115;.334,-1.0198,-2.3129;.5183,-1.9071,-1.0639;.9113,-.2634,2.3425;.34,-1.8638,1.1282;-1.2416,.4769,-2.4369;-.254,1.1455,2.493;-.2961,1.7582,3.2354;-1.6603,1.4234,-1.0432;-2.4003,2.0352,-1.1386;.0862,1.6674,1.7189;-1.9222,.7934,-.3167;-.3336,-2.2522,.5083;-.4713,-3.1596,.8044;1.4752,-.9936,2.0173;1.9443,-.5906,1.259;-.914,-.1037,-3.1589;-1.6307,-.7323,-3.2878;2.3454,.235,-.3415;1.894,-.3975,-.9645;3.2536,.3218,-.6512;-2.1851,-.2209,.9775;-1.6497,.2691,1.631;-1.6374,-1.0103,.7861;.6286,2.3212,.27;-.1658,2.1059,-.2594;1.2881,1.6485,.0009; 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 619.0027675475 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 3.121e-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 0.020 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:1.0149,-1.5202,-1.8115;.334,-1.0198,-2.3129;.5183,-1.9071,-1.0639;.9113,-.2634,2.3425;.34,-1.8638,1.1282;-1.2416,.4769,-2.4369;-.254,1.1455,2.493;-.2961,1.7582,3.2354;-1.6603,1.4234,-1.0432;-2.4003,2.0352,-1.1386;.0862,1.6674,1.7189;-1.9222,.7934,-.3167;-.3336,-2.2522,.5083;-.4713,-3.1596,.8044;1.4752,-.9936,2.0173;1.9443,-.5906,1.259;-.914,-.1037,-3.1589;-1.6307,-.7323,-3.2878;2.3454,.235,-.3415;1.894,-.3975,-.9645;3.2536,.3218,-.6512;-2.1851,-.2209,.9775;-1.6497,.2691,1.631;-1.6374,-1.0103,.7861;.6286,2.3212,.27;-.1658,2.1059,-.2594;1.2881,1.6485,.0009; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1933 GEPOL Volume 1031.2030 GEPOL Surface-area 802.2936 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -686.60026808 619.00276755 -1305.60303563 -2180.36605411 874.76301848 -0.06305778 -1368.81755264 682.21728455 2.00642462 45.000022275706 45.000022275706 90.000044551412 -45.093992178492 -4.027703156401 -49.121695334893 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 -530.3368 -530.2712 -530.1861 -530.1822 -529.9966 -529.9641 -529.9326 -529.8398 -529.7753 -30.5724 -30.3311 -30.1946 -30.1696 -29.9205 -29.7739 -29.6952 -29.4825 -29.3369 -16.2239 -16.1341 -16.0791 -16.0216 -15.8332 -15.7158 -15.6494 -15.5853 -15.5753 -13.5589 -13.0799 -12.7599 -12.5661 -12.4355 -11.9546 -11.9263 -11.8518 -11.2116 -10.1440 -10.1049 -10.0951 -10.0856 -9.9027 -9.8810 -9.8624 -9.7851 -9.7693 2.8749 4.1289 4.3331 4.4636 5.0430 6.4771 6.5611 6.6263 6.7729 8.4284 8.6767 8.7915 9.0053 9.2927 9.6265 9.7464 9.8941 10.1814 22.2334 22.5307 23.0792 23.2279 23.3453 23.6879 24.1482 24.3740 24.6187 24.9187 25.1111 25.3745 25.7280 26.2159 26.4751 26.7465 27.1885 27.4644 27.5536 28.3085 28.9326 28.9900 29.4022 30.0237 30.1500 30.7706 31.0559 31.2277 31.5515 32.1464 32.2389 32.4555 32.9893 33.1011 33.4518 33.8592 34.2704 34.4797 35.1207 35.6468 37.7350 38.4147 38.5783 39.2847 40.3570 46.2844 47.2557 48.0272 48.1801 48.2984 48.3620 48.3725 48.4370 48.4816 48.5076 48.6125 48.6544 48.6908 48.7167 48.7629 48.8516 48.8839 48.9573 49.1117 49.1645 49.1846 49.3288 49.3753 50.0594 50.2048 51.3167 52.5385 52.9628 53.1908 53.3094 53.4143 54.1536 54.5030 54.9981 55.3501 55.5763 68.1485 68.8930 69.1345 69.6044 69.7795 70.0403 70.3087 70.8112 70.9552 74.1661 74.4667 74.7138 74.8027 74.8594 75.2251 75.4198 75.5564 75.7423 686.5194 688.8288 692.3422 693.1091 693.8293 695.5678 695.6305 696.5074 696.8152 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 -0.949520 0.452134 0.452029 0.454308 0.466254 0.464085 -0.905978 0.466897 -0.899025 0.469616 0.464124 0.470447 -0.899974 0.467828 -0.937022 0.453320 -0.914059 0.456484 -0.905061 0.468170 0.466610 -0.936604 0.453395 0.456397 -0.945109 0.454181 0.456071 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 8.9495 0.5479 0.5480 0.5457 0.5337 0.5359 8.9060 0.5331 8.8990 0.5304 0.5359 0.5296 8.9000 0.5322 8.9370 0.5467 8.9141 0.5435 8.9051 0.5318 0.5334 8.9366 0.5466 0.5436 8.9451 0.5458 0.5439 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 -0.9495 0.4521 0.4520 0.4543 0.4663 0.4641 -0.9060 0.4669 -0.8990 0.4696 0.4641 0.4704 -0.9000 0.4678 -0.9370 0.4533 -0.9141 0.4565 -0.9051 0.4682 0.4666 -0.9366 0.4534 0.4564 -0.9451 0.4542 0.4561 1.5943 0.8237 0.8181 0.8164 0.8081 0.8079 1.6723 0.7679 1.6911 0.7642 0.8110 0.8048 1.6850 0.7664 1.6114 0.8165 1.6277 0.7758 1.6766 0.8073 0.7675 1.6134 0.8160 0.8149 1.6013 0.8163 0.8155 1.5943 0.8237 0.8181 0.8164 0.8081 0.8079 1.6723 0.7679 1.6911 0.7642 0.8110 0.8048 1.6850 0.7664 1.6114 0.8165 1.6277 0.7758 1.6766 0.8073 0.7675 1.6134 0.8160 0.8149 1.6013 0.8163 0.8155 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6690 0.6887 0.1886 0.1562 0.1291 0.1268 0.6898 0.6207 0.1832 0.1423 0.6649 0.7645 0.6219 0.1206 0.7625 0.6139 0.1297 0.1841 0.1868 0.7643 0.1310 0.6910 0.1256 0.7769 0.6157 0.7646 0.1310 0.6944 0.6851 0.6865 0.6838 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 8 25 10 24 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010890123 -686.525390857779 -0.89844 -0.12920 -1.02764 0.05255 0.04681 0.09937 0.54311 0.01908 0.56219 1.17558 2.98808 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:1.0041,-1.5226,-1.8215;.3319,-1.0229,-2.3304;.5034,-1.9028,-1.0748;.9323,-.2696,2.359;.3393,-1.8599,1.1266;-1.227,.475,-2.4454;-.2504,1.1366,2.4978;-.2946,1.7468,3.2403;-1.6532,1.4091,-1.0503;-2.3895,2.0213,-1.1538;.0887,1.661,1.7283;-1.9196,.7895,-.3204;-.3389,-2.2408,.5122;-.4762,-3.1476,.8035;1.4955,-.9957,2.0296;1.9581,-.5898,1.2714;-.9119,-.1015,-3.1739;-1.6239,-.7375,-3.2894;2.3388,.2373,-.3415;1.8865,-.3925,-.9623;3.2446,.3234,-.653;-2.2005,-.2201,.9914;-1.6632,.2651,1.6439;-1.6553,-1.0081,.7979;.6269,2.3324,.267;-.1627,2.1155,-.2645;1.2889,1.6651,-.0023; 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 618.1090348059 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 3.150e-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 0.014 sec Total time needed 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.0041,-1.5226,-1.8215;.3319,-1.0229,-2.3304;.5034,-1.9028,-1.0748;.9323,-.2696,2.359;.3393,-1.8599,1.1266;-1.227,.475,-2.4454;-.2504,1.1366,2.4978;-.2946,1.7468,3.2403;-1.6532,1.4091,-1.0503;-2.3895,2.0213,-1.1538;.0887,1.661,1.7283;-1.9196,.7895,-.3204;-.3389,-2.2408,.5122;-.4762,-3.1476,.8035;1.4955,-.9957,2.0296;1.9581,-.5898,1.2714;-.9119,-.1015,-3.1739;-1.6239,-.7375,-3.2894;2.3388,.2373,-.3415;1.8865,-.3925,-.9623;3.2446,.3234,-.653;-2.2005,-.2201,.9914;-1.6632,.2651,1.6439;-1.6553,-1.0081,.7979;.6269,2.3324,.267;-.1627,2.1155,-.2645;1.2889,1.6651,-.0023; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1933 GEPOL Volume 1032.5838 GEPOL Surface-area 804.8468 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59996733 618.10903481 -1304.70900214 -2178.54305049 873.83404835 -0.06317065 -1368.86085675 682.26088941 2.00635985 45.000022780220 45.000022780220 90.000045560439 -45.099659108943 -4.027287359886 -49.126946468828 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 -530.3386 -530.2718 -530.1881 -530.1805 -530.0046 -529.9459 -529.9160 -529.8240 -529.7596 -30.5841 -30.3509 -30.2104 -30.1909 -29.9414 -29.7901 -29.7164 -29.5012 -29.3653 -16.2254 -16.1463 -16.0895 -16.0304 -15.8619 -15.7297 -15.6630 -15.6033 -15.5928 -13.5370 -13.0695 -12.7692 -12.5763 -12.4381 -11.9618 -11.9323 -11.8592 -11.2256 -10.1553 -10.1144 -10.1019 -10.0920 -9.9053 -9.8814 -9.8645 -9.7905 -9.7705 2.8752 4.1350 4.3407 4.4720 5.0531 6.4878 6.5498 6.6156 6.7717 8.4432 8.6593 8.7648 8.9985 9.2477 9.6067 9.7324 9.8583 10.1803 22.2533 22.4929 23.1130 23.2559 23.3546 23.6987 24.1526 24.3689 24.6356 24.9543 25.1569 25.4149 25.7811 26.2215 26.4737 26.7772 27.2175 27.4608 27.6028 28.3332 28.9255 28.9707 29.3782 30.0353 30.1608 30.7645 31.0194 31.1812 31.5278 32.0749 32.2210 32.4498 33.0094 33.0984 33.4403 33.7945 34.1969 34.4190 35.1246 35.6213 37.7264 38.4104 38.5662 39.2326 40.4201 46.2791 47.2509 48.0167 48.1723 48.2844 48.3475 48.3610 48.4235 48.4681 48.5021 48.6046 48.6455 48.6804 48.6974 48.7398 48.8381 48.8731 48.9505 49.1076 49.1600 49.1740 49.3419 49.3788 50.0451 50.1952 51.2924 52.5394 52.9365 53.2149 53.3680 53.4260 54.1642 54.5431 55.0033 55.3500 55.5766 68.1025 68.8603 69.1101 69.5737 69.7469 69.9916 70.2723 70.7735 70.9387 74.1846 74.4864 74.6253 74.7868 74.8895 75.1294 75.4131 75.6041 75.6609 686.5203 688.8118 692.2629 693.0391 693.8046 695.5246 695.5416 696.4258 696.7269 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 -0.949766 0.452085 0.451620 0.453818 0.465061 0.464557 -0.904576 0.466804 -0.897875 0.469826 0.463227 0.469752 -0.898324 0.468004 -0.936420 0.452834 -0.914900 0.456626 -0.904142 0.467282 0.466555 -0.935997 0.452876 0.456155 -0.944526 0.453853 0.455594 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 8.9498 0.5479 0.5484 0.5462 0.5349 0.5354 8.9046 0.5332 8.8979 0.5302 0.5368 0.5302 8.8983 0.5320 8.9364 0.5472 8.9149 0.5434 8.9041 0.5327 0.5334 8.9360 0.5471 0.5438 8.9445 0.5461 0.5444 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 -0.9498 0.4521 0.4516 0.4538 0.4651 0.4646 -0.9046 0.4668 -0.8979 0.4698 0.4632 0.4698 -0.8983 0.4680 -0.9364 0.4528 -0.9149 0.4566 -0.9041 0.4673 0.4666 -0.9360 0.4529 0.4562 -0.9445 0.4539 0.4556 1.5933 0.8242 0.8182 0.8166 0.8098 0.8078 1.6734 0.7678 1.6923 0.7639 0.8122 0.8060 1.6863 0.7661 1.6111 0.8167 1.6270 0.7758 1.6771 0.8087 0.7674 1.6136 0.8163 0.8149 1.6011 0.8164 0.8158 1.5933 0.8242 0.8182 0.8166 0.8098 0.8078 1.6734 0.7678 1.6923 0.7639 0.8122 0.8060 1.6863 0.7661 1.6111 0.8167 1.6270 0.7758 1.6771 0.8087 0.7674 1.6136 0.8163 0.8149 1.6011 0.8164 0.8158 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6693 0.6906 0.1860 0.1563 0.1275 0.1249 0.6922 0.6259 0.1798 0.1423 0.6645 0.7648 0.6266 0.1193 0.7624 0.6176 0.1278 0.1807 0.1843 0.7643 0.1295 0.6931 0.1241 0.7767 0.6196 0.7649 0.1295 0.6965 0.6869 0.6888 0.6859 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 8 25 10 24 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010852529 -686.525592963747 -0.88173 -0.13608 -1.01781 0.05210 0.04833 0.10043 0.54383 0.02195 0.56579 1.16882 2.97090 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:.9971,-1.5265,-1.8324;.3321,-1.0192,-2.3446;.4941,-1.8974,-1.0831;.9509,-.2755,2.3726;.337,-1.8583,1.1289;-1.22,.4699,-2.4529;-.2441,1.1298,2.5045;-.2911,1.7378,3.2478;-1.6488,1.3959,-1.0547;-2.3829,2.0077,-1.1715;.0865,1.6586,1.7369;-1.9219,.7864,-.3213;-.3439,-2.2312,.5162;-.4855,-3.1381,.8037;1.516,-.9986,2.0423;1.9686,-.5944,1.2777;-.9111,-.0994,-3.191;-1.6161,-.7442,-3.3014;2.3356,.2391,-.3424;1.884,-.39,-.9614;3.2399,.3263,-.6563;-2.2162,-.2195,1.007;-1.6751,.2674,1.6548;-1.6688,-1.004,.8086;.6273,2.3454,.2641;-.1612,2.1209,-.2655;1.2897,1.6779,-.0008; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.7610621211 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 3.188e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.032 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:.9971,-1.5265,-1.8324;.3321,-1.0192,-2.3446;.4941,-1.8974,-1.0831;.9509,-.2755,2.3726;.337,-1.8583,1.1289;-1.22,.4699,-2.4529;-.2441,1.1298,2.5045;-.2911,1.7378,3.2478;-1.6488,1.3959,-1.0547;-2.3829,2.0077,-1.1715;.0865,1.6586,1.7369;-1.9219,.7864,-.3213;-.3439,-2.2312,.5162;-.4855,-3.1381,.8037;1.516,-.9986,2.0423;1.9686,-.5944,1.2777;-.9111,-.0994,-3.191;-1.6161,-.7442,-3.3014;2.3356,.2391,-.3424;1.884,-.39,-.9614;3.2399,.3263,-.6563;-2.2162,-.2195,1.007;-1.6751,.2674,1.6548;-1.6688,-1.004,.8086;.6273,2.3454,.2641;-.1612,2.1209,-.2655;1.2897,1.6779,-.0008; 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 1034.9955 GEPOL Surface-area 808.4501 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59953596 616.76106212 -1303.36059808 -2175.82574530 872.46514722 -0.06378293 -1368.86928892 682.26975296 2.00634615 45.000025237667 45.000025237667 90.000050475334 -45.099950866378 -4.026389955707 -49.126340822085 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 -530.3576 -530.2915 -530.2021 -530.1910 -530.0160 -529.9482 -529.9143 -529.8302 -529.7646 -30.5853 -30.3603 -30.2168 -30.2023 -29.9490 -29.7926 -29.7243 -29.5071 -29.3799 -16.2209 -16.1515 -16.0925 -16.0303 -15.8761 -15.7240 -15.6639 -15.6076 -15.5968 -13.5134 -13.0535 -12.7782 -12.5864 -12.4339 -11.9650 -11.9373 -11.8683 -11.2447 -10.1680 -10.1281 -10.1099 -10.1002 -9.9070 -9.8836 -9.8673 -9.7956 -9.7706 2.8591 4.1250 4.3304 4.4640 5.0484 6.4816 6.5226 6.5902 6.7500 8.4211 8.6213 8.7214 8.9640 9.1871 9.5592 9.6930 9.8020 10.1442 22.2770 22.4928 23.1394 23.2786 23.3769 23.7112 24.1661 24.3720 24.6541 24.9948 25.1920 25.4381 25.8188 26.2086 26.4809 26.7939 27.2243 27.4521 27.6257 28.3415 28.8974 28.9388 29.3308 30.0154 30.1443 30.7249 30.9735 31.1130 31.4875 31.9879 32.1988 32.4173 33.0181 33.0852 33.4076 33.7041 34.1165 34.3333 35.0994 35.5802 37.7311 38.4254 38.5174 39.2052 40.4827 46.2483 47.2346 48.0085 48.1706 48.2695 48.3333 48.3564 48.4151 48.4586 48.5029 48.6020 48.6397 48.6719 48.6793 48.7278 48.8328 48.8722 48.9487 49.1072 49.1474 49.1879 49.3660 49.3874 50.0275 50.1826 51.2620 52.5374 52.9121 53.2226 53.4026 53.4445 54.1687 54.5608 55.0013 55.3482 55.5987 68.0163 68.8063 69.0513 69.4836 69.6720 69.9112 70.1733 70.6972 70.8791 74.1534 74.4037 74.4636 74.6219 74.8545 75.0367 75.3196 75.4913 75.5604 686.4861 688.7639 692.1675 692.9448 693.7482 695.4212 695.4661 696.3113 696.6285 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 -0.949961 0.451833 0.451224 0.453424 0.463999 0.464825 -0.903186 0.466962 -0.896816 0.470239 0.462358 0.469239 -0.896835 0.468416 -0.936302 0.452321 -0.915362 0.456743 -0.903296 0.466499 0.466678 -0.935688 0.452372 0.455968 -0.944195 0.453474 0.455067 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 8.9500 0.5482 0.5488 0.5466 0.5360 0.5352 8.9032 0.5330 8.8968 0.5298 0.5376 0.5308 8.8968 0.5316 8.9363 0.5477 8.9154 0.5433 8.9033 0.5335 0.5333 8.9357 0.5476 0.5440 8.9442 0.5465 0.5449 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 -0.9500 0.4518 0.4512 0.4534 0.4640 0.4648 -0.9032 0.4670 -0.8968 0.4702 0.4624 0.4692 -0.8968 0.4684 -0.9363 0.4523 -0.9154 0.4567 -0.9033 0.4665 0.4667 -0.9357 0.4524 0.4560 -0.9442 0.4535 0.4551 1.5923 0.8245 0.8183 0.8167 0.8111 0.8075 1.6745 0.7676 1.6934 0.7634 0.8132 0.8068 1.6875 0.7657 1.6103 0.8170 1.6266 0.7757 1.6775 0.8097 0.7673 1.6135 0.8166 0.8148 1.6008 0.8164 0.8161 1.5923 0.8245 0.8183 0.8167 0.8111 0.8075 1.6745 0.7676 1.6934 0.7634 0.8132 0.8068 1.6875 0.7657 1.6103 0.8170 1.6266 0.7757 1.6775 0.8097 0.7673 1.6135 0.8166 0.8148 1.6008 0.8164 0.8161 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.6693 0.6923 0.1837 0.1566 0.1258 0.1234 0.6941 0.6306 0.1765 0.1423 0.6639 0.7649 0.6309 0.1181 0.7621 0.6208 0.1263 0.1775 0.1820 0.7641 0.1284 0.6947 0.1229 0.7764 0.6229 0.7649 0.1282 0.6981 0.6881 0.6905 0.6878 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 8 25 10 24 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010806873 -686.525665884317 -0.88542 -0.14388 -1.02931 0.05157 0.05016 0.10174 0.53687 0.02366 0.56053 1.17644 2.99028 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:.9966,-1.5265,-1.8339;.3348,-1.0219,-2.3535;.4916,-1.8948,-1.085;.9562,-.2777,2.3765;.3358,-1.8588,1.1267;-1.2188,.467,-2.4575;-.2429,1.1278,2.5101;-.2889,1.7359,3.2535;-1.649,1.3916,-1.0568;-2.3836,2.0016,-1.1788;.092,1.6548,1.744;-1.9228,.7847,-.3224;-.3498,-2.2284,.5184;-.4919,-3.1357,.805;1.5223,-.9992,2.0443;1.9725,-.5958,1.2784;-.9107,-.1003,-3.198;-1.6129,-.7473,-3.3118;2.338,.2408,-.3415;1.8839,-.3857,-.9609;3.241,.3283,-.6599;-2.2202,-.2167,1.0137;-1.6791,.271,1.6609;-1.6743,-1.0021,.8152;.6261,2.3486,.2646;-.1627,2.1235,-.2645;1.2889,1.6819,-.0012; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.1704139833 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 3.208e-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 0.037 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9966,-1.5265,-1.8339;.3348,-1.0219,-2.3535;.4916,-1.8948,-1.085;.9562,-.2777,2.3765;.3358,-1.8588,1.1267;-1.2188,.467,-2.4575;-.2429,1.1278,2.5101;-.2889,1.7359,3.2535;-1.649,1.3916,-1.0568;-2.3836,2.0016,-1.1788;.092,1.6548,1.744;-1.9228,.7847,-.3224;-.3498,-2.2284,.5184;-.4919,-3.1357,.805;1.5223,-.9992,2.0443;1.9725,-.5958,1.2784;-.9107,-.1003,-3.198;-1.6129,-.7473,-3.3118;2.338,.2408,-.3415;1.8839,-.3857,-.9609;3.241,.3283,-.6599;-2.2202,-.2167,1.0137;-1.6791,.271,1.6609;-1.6743,-1.0021,.8152;.6261,2.3486,.2646;-.1627,2.1235,-.2645;1.2889,1.6819,-.0012; 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 1036.0756 GEPOL Surface-area 809.9717 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59934819 616.17041398 -1302.76976217 -2174.65821201 871.88844984 -0.06382098 -1368.86921962 682.26987143 2.00634570 45.000026945594 45.000026945594 90.000053891189 -45.099623226537 -4.025995170335 -49.125618396872 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 -530.3702 -530.3106 -530.2172 -530.2048 -530.0136 -529.9407 -529.9080 -529.8296 -529.7637 -30.5838 -30.3626 -30.2192 -30.2042 -29.9491 -29.7890 -29.7232 -29.5076 -29.3832 -16.2224 -16.1552 -16.0983 -16.0314 -15.8858 -15.7214 -15.6669 -15.6112 -15.5992 -13.5039 -13.0438 -12.7802 -12.5836 -12.4261 -11.9619 -11.9371 -11.8685 -11.2475 -10.1728 -10.1350 -10.1142 -10.1047 -9.9049 -9.8809 -9.8665 -9.7970 -9.7719 2.8528 4.1196 4.3234 4.4563 5.0440 6.4753 6.5137 6.5769 6.7339 8.4097 8.6066 8.7095 8.9522 9.1645 9.5330 9.6760 9.7796 10.1207 22.2948 22.4980 23.1527 23.2942 23.3958 23.7204 24.1708 24.3727 24.6588 25.0108 25.2040 25.4419 25.8313 26.1943 26.4786 26.7960 27.2168 27.4439 27.6290 28.3354 28.8782 28.9208 29.3105 30.0045 30.1336 30.7060 30.9499 31.0831 31.4565 31.9581 32.1827 32.3929 33.0258 33.0761 33.3908 33.6696 34.0872 34.2939 35.0950 35.5511 37.7364 38.4277 38.4926 39.1839 40.4846 46.2223 47.2285 48.0105 48.1724 48.2633 48.3313 48.3563 48.4138 48.4616 48.5043 48.6037 48.6397 48.6709 48.6734 48.7243 48.8299 48.8720 48.9474 49.1060 49.1420 49.1927 49.3747 49.3843 50.0320 50.1909 51.2634 52.5355 52.9045 53.2309 53.4091 53.4621 54.1634 54.5620 55.0004 55.3474 55.6020 67.9832 68.7897 69.0331 69.4449 69.6362 69.8732 70.1196 70.6523 70.8190 74.1430 74.3355 74.4522 74.5846 74.8159 74.9854 75.2719 75.4185 75.5234 686.4618 688.7422 692.1227 692.8984 693.7189 695.3728 695.4280 696.2571 696.5823 -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 -0.949606 0.451805 0.451064 0.453225 0.463759 0.464772 -0.903004 0.467159 -0.896899 0.470391 0.462177 0.469140 -0.896685 0.468681 -0.936265 0.452227 -0.915401 0.456803 -0.903248 0.466342 0.466817 -0.935724 0.452250 0.455958 -0.943877 0.453263 0.454878 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 8.9496 0.5482 0.5489 0.5468 0.5362 0.5352 8.9030 0.5328 8.8969 0.5296 0.5378 0.5309 8.8967 0.5313 8.9363 0.5478 8.9154 0.5432 8.9032 0.5337 0.5332 8.9357 0.5478 0.5440 8.9439 0.5467 0.5451 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 -0.9496 0.4518 0.4511 0.4532 0.4638 0.4648 -0.9030 0.4672 -0.8969 0.4704 0.4622 0.4691 -0.8967 0.4687 -0.9363 0.4522 -0.9154 0.4568 -0.9032 0.4663 0.4668 -0.9357 0.4522 0.4560 -0.9439 0.4533 0.4549 1.5925 0.8245 0.8183 0.8168 0.8114 0.8076 1.6746 0.7674 1.6931 0.7633 0.8135 0.8070 1.6875 0.7655 1.6099 0.8171 1.6264 0.7757 1.6775 0.8099 0.7672 1.6132 0.8167 0.8147 1.6008 0.8166 0.8161 1.5925 0.8245 0.8183 0.8168 0.8114 0.8076 1.6746 0.7674 1.6931 0.7633 0.8135 0.8070 1.6875 0.7655 1.6099 0.8171 1.6264 0.7757 1.6775 0.8099 0.7672 1.6132 0.8167 0.8147 1.6008 0.8166 0.8161 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6695 0.6931 0.1829 0.1563 0.1248 0.1227 0.6948 0.6321 0.1753 0.1421 0.6641 0.7648 0.6323 0.1178 0.7619 0.6216 0.1257 0.1764 0.1814 0.7639 0.1282 0.6951 0.1226 0.7763 0.6239 0.7648 0.1276 0.6985 0.6882 0.6913 0.6884 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 8 25 10 24 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010784879 -686.525685830640 -0.88167 -0.14530 -1.02697 0.04441 0.04957 0.09398 0.51841 0.02318 0.54159 1.16482 2.96074 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:.9966,-1.5265,-1.8339;.3348,-1.0219,-2.3535;.4916,-1.8948,-1.085;.9562,-.2777,2.3765;.3358,-1.8588,1.1267;-1.2188,.467,-2.4575;-.2429,1.1278,2.5101;-.2889,1.7359,3.2535;-1.649,1.3916,-1.0568;-2.3836,2.0016,-1.1788;.092,1.6548,1.744;-1.9228,.7847,-.3224;-.3498,-2.2284,.5184;-.4919,-3.1357,.805;1.5223,-.9992,2.0443;1.9725,-.5958,1.2784;-.9107,-.1003,-3.198;-1.6129,-.7473,-3.3118;2.338,.2408,-.3415;1.8839,-.3857,-.9609;3.241,.3283,-.6599;-2.2202,-.2167,1.0137;-1.6791,.271,1.6609;-1.6743,-1.0021,.8152;.6261,2.3486,.2646;-.1627,2.1235,-.2645;1.2889,1.6819,-.0012; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 616.1704139833 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 3.208e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:.9966,-1.5265,-1.8339;.3348,-1.0219,-2.3535;.4916,-1.8948,-1.085;.9562,-.2777,2.3765;.3358,-1.8588,1.1267;-1.2188,.467,-2.4575;-.2429,1.1278,2.5101;-.2889,1.7359,3.2535;-1.649,1.3916,-1.0568;-2.3836,2.0016,-1.1788;.092,1.6548,1.744;-1.9228,.7847,-.3224;-.3498,-2.2284,.5184;-.4919,-3.1357,.805;1.5223,-.9992,2.0443;1.9725,-.5958,1.2784;-.9107,-.1003,-3.198;-1.6129,-.7473,-3.3118;2.338,.2408,-.3415;1.8839,-.3857,-.9609;3.241,.3283,-.6599;-2.2202,-.2167,1.0137;-1.6791,.271,1.6609;-1.6743,-1.0021,.8152;.6261,2.3486,.2646;-.1627,2.1235,-.2645;1.2889,1.6819,-.0012; 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 1036.0756 GEPOL Surface-area 809.9717 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59932982 616.17041398 -1302.76974380 -2174.65683337 871.88708956 -0.06382130 -1368.86774827 682.26841845 2.00634781 45.000026944611 45.000026944611 90.000053889223 -45.099584038935 -4.025993425653 -49.125577464588 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 -530.3635 -530.3042 -530.2120 -530.2015 -530.0147 -529.9424 -529.9091 -529.8316 -529.7647 -30.5826 -30.3609 -30.2180 -30.2032 -29.9487 -29.7889 -29.7232 -29.5074 -29.3829 -16.2212 -16.1535 -16.0968 -16.0303 -15.8860 -15.7214 -15.6669 -15.6112 -15.5988 -13.5032 -13.0431 -12.7795 -12.5827 -12.4260 -11.9615 -11.9370 -11.8678 -11.2472 -10.1711 -10.1334 -10.1132 -10.1037 -9.9051 -9.8813 -9.8665 -9.7974 -9.7722 2.8531 4.1200 4.3238 4.4567 5.0444 6.4758 6.5141 6.5773 6.7341 8.4100 8.6070 8.7099 8.9526 9.1652 9.5336 9.6764 9.7802 10.1211 22.2952 22.4983 23.1530 23.2944 23.3960 23.7203 24.1712 24.3732 24.6590 25.0111 25.2041 25.4423 25.8316 26.1942 26.4788 26.7963 27.2170 27.4441 27.6296 28.3357 28.8784 28.9213 29.3109 30.0056 30.1342 30.7070 30.9507 31.0839 31.4575 31.9586 32.1830 32.3940 33.0270 33.0771 33.3917 33.6701 34.0877 34.2942 35.0961 35.5512 37.7367 38.4282 38.4927 39.1842 40.4851 46.2229 47.2290 48.0112 48.1730 48.2642 48.3323 48.3569 48.4148 48.4623 48.5049 48.6041 48.6406 48.6715 48.6740 48.7249 48.8298 48.8720 48.9475 49.1062 49.1420 49.1927 49.3747 49.3842 50.0318 50.1909 51.2637 52.5361 52.9053 53.2315 53.4098 53.4626 54.1641 54.5625 55.0011 55.3480 55.6028 67.9836 68.7900 69.0333 69.4454 69.6368 69.8743 70.1204 70.6526 70.8192 74.1435 74.3367 74.4527 74.5853 74.8162 74.9855 75.2727 75.4190 75.5236 686.4638 688.7435 692.1256 692.9016 693.7187 695.3734 695.4291 696.2579 696.5833 -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 -0.949620 0.451816 0.451044 0.453214 0.463704 0.464751 -0.902890 0.467130 -0.896762 0.470353 0.462138 0.469095 -0.896549 0.468645 -0.936286 0.452227 -0.915433 0.456830 -0.903168 0.466311 0.466788 -0.935758 0.452246 0.455956 -0.943897 0.453243 0.454870 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 8.9496 0.5482 0.5490 0.5468 0.5363 0.5352 8.9029 0.5329 8.8968 0.5296 0.5379 0.5309 8.8965 0.5314 8.9363 0.5478 8.9154 0.5432 8.9032 0.5337 0.5332 8.9358 0.5478 0.5440 8.9439 0.5468 0.5451 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 -0.9496 0.4518 0.4510 0.4532 0.4637 0.4648 -0.9029 0.4671 -0.8968 0.4704 0.4621 0.4691 -0.8965 0.4686 -0.9363 0.4522 -0.9154 0.4568 -0.9032 0.4663 0.4668 -0.9358 0.4522 0.4560 -0.9439 0.4532 0.4549 1.5924 0.8245 0.8183 0.8168 0.8114 0.8076 1.6747 0.7675 1.6933 0.7633 0.8135 0.8070 1.6876 0.7655 1.6098 0.8171 1.6264 0.7757 1.6776 0.8099 0.7672 1.6132 0.8167 0.8147 1.6007 0.8166 0.8161 1.5924 0.8245 0.8183 0.8168 0.8114 0.8076 1.6747 0.7675 1.6933 0.7633 0.8135 0.8070 1.6876 0.7655 1.6098 0.8171 1.6264 0.7757 1.6776 0.8099 0.7672 1.6132 0.8167 0.8147 1.6007 0.8166 0.8161 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6695 0.6931 0.1828 0.1563 0.1248 0.1227 0.6948 0.6322 0.1752 0.1421 0.6641 0.7648 0.6324 0.1178 0.7620 0.6217 0.1257 0.1763 0.1813 0.7639 0.1282 0.6951 0.1226 0.7763 0.6240 0.7649 0.1276 0.6986 0.6882 0.6913 0.6884 0 1 0 2 0 19 1 16 2 12 3 6 3 14 4 12 4 14 5 8 5 16 6 7 6 10 6 22 8 9 8 11 8 25 10 24 11 21 12 13 12 23 14 15 15 18 16 17 18 19 18 20 18 26 21 22 21 23 24 25 24 26 -0.010784879 -686.525667459484 -0.88167 -0.14543 -1.02710 0.04441 0.04955 0.09396 0.51841 0.02318 0.54159 1.16494 2.96103