Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1788,-.9979,-.3224;2.27,-.0476,-.0618;3.0657,-1.3141,-.5212;-3.076,.4481,.2829;-2.2317,-1.5125,.5676;-.7246,-1.6941,-1.1871;2.1587,1.5666,.4728;1.9129,2.0143,-.3659;-.9965,1.303,-1.5422;-.7081,.3684,-1.6923;1.3233,1.489,.9608;-1.019,1.381,-.5782;-1.7028,-2.2876,.2654;-2.2928,-3.0469,.2956;-2.8942,-.0032,1.1162;-2.0425,.385,1.4197;-.1467,-1.2542,-1.8376;.7176,-1.1923,-1.3877;1.344,2.6408,-1.9355;1.8385,2.0962,-2.5583;.4702,2.191,-1.8614;.5534,-1.6894,1.8303;-.2197,-2.0561,1.3631;1.2174,-1.5633,1.1253;-.3848,.8433,1.8726;-.3948,1.1799,2.7754;-.0192,-.0756,1.9336; 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 611.7890862151 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 3.313e-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:2.1788,-.9979,-.3224;2.27,-.0476,-.0618;3.0657,-1.3141,-.5212;-3.076,.4481,.2829;-2.2317,-1.5125,.5676;-.7246,-1.6941,-1.1871;2.1587,1.5666,.4728;1.9129,2.0143,-.3659;-.9965,1.303,-1.5422;-.7081,.3684,-1.6923;1.3233,1.489,.9608;-1.019,1.381,-.5782;-1.7028,-2.2876,.2654;-2.2928,-3.0469,.2956;-2.8942,-.0032,1.1162;-2.0425,.385,1.4197;-.1467,-1.2542,-1.8376;.7176,-1.1923,-1.3877;1.344,2.6408,-1.9355;1.8385,2.0962,-2.5583;.4702,2.191,-1.8614;.5534,-1.6894,1.8303;-.2197,-2.0561,1.3631;1.2174,-1.5633,1.1253;-.3848,.8433,1.8726;-.3948,1.1799,2.7754;-.0192,-.0756,1.9336; 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 1962 GEPOL Volume 1051.8938 GEPOL Surface-area 840.4126 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59306220 611.78908622 -1298.38214841 -2164.89838388 866.51623547 -0.07361131 -1368.81425749 682.22119529 2.00640828 45.000042020745 45.000042020745 90.000084041491 -45.090618016728 -4.021239214977 -49.111857231706 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 -530.3469 -530.2715 -530.2618 -530.1670 -530.0441 -530.0060 -529.9573 -529.9139 -529.8545 -30.5665 -30.3409 -30.2157 -30.1548 -29.9634 -29.8950 -29.7008 -29.5167 -29.4676 -16.2859 -16.1947 -16.0228 -15.8720 -15.8068 -15.7049 -15.6763 -15.6532 -15.6121 -13.5245 -13.0040 -12.7389 -12.4416 -12.2919 -12.0891 -12.0257 -11.9453 -11.3092 -10.2064 -10.1738 -10.1336 -10.0567 -9.9823 -9.9108 -9.8875 -9.8094 -9.7779 2.4916 4.0193 4.1702 4.5352 5.0374 5.9975 6.2911 6.4733 7.0143 7.9513 8.3100 8.6571 8.7959 9.1921 9.3198 9.4264 9.7204 9.8943 22.3806 22.7795 23.0488 23.1385 23.2306 23.9803 23.9889 24.0984 24.6895 25.0374 25.5095 25.6107 25.6997 25.9466 26.3760 26.7497 26.9510 27.5697 27.6488 28.0476 28.2754 28.4760 29.0058 29.3870 29.6962 30.2593 30.4226 31.1373 31.4764 31.9772 32.0538 32.4393 32.8086 33.1420 33.3423 34.0172 34.1035 34.7834 35.6484 36.1698 37.3521 37.5870 38.3538 39.1177 40.0315 46.2706 47.4038 47.9872 48.2237 48.2858 48.3949 48.4083 48.4431 48.5003 48.5653 48.6114 48.6599 48.6837 48.6971 48.8612 48.8773 48.9003 49.0190 49.0333 49.2481 49.2681 49.3619 49.5047 49.8624 50.2911 50.4956 51.3043 52.0785 53.1351 53.3181 53.9974 54.3981 54.5463 54.7906 54.9648 55.3386 67.7482 68.3484 68.6722 68.8761 69.1048 69.6706 69.8235 69.9664 70.8085 73.5638 74.1696 74.2407 74.3758 74.5653 74.6624 75.0315 75.1894 75.5820 686.3474 688.9611 690.6934 692.5976 694.3204 694.5111 695.4504 696.0696 696.4443 -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 -0.901665 0.466640 0.469264 0.458577 0.465696 0.453155 -0.933054 0.452584 -0.920209 0.455685 0.446727 0.447615 -0.899627 0.469186 -0.910443 0.464498 -0.942827 0.454473 -0.915726 0.456101 0.456968 -0.937846 0.453363 0.454597 -0.895460 0.467805 0.463922 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 8.9017 0.5334 0.5307 0.5414 0.5343 0.5468 8.9331 0.5474 8.9202 0.5443 0.5533 0.5524 8.8996 0.5308 8.9104 0.5355 8.9428 0.5455 8.9157 0.5439 0.5430 8.9378 0.5466 0.5454 8.8955 0.5322 0.5361 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 -0.9017 0.4666 0.4693 0.4586 0.4657 0.4532 -0.9331 0.4526 -0.9202 0.4557 0.4467 0.4476 -0.8996 0.4692 -0.9104 0.4645 -0.9428 0.4545 -0.9157 0.4561 0.4570 -0.9378 0.4534 0.4546 -0.8955 0.4678 0.4639 1.6807 0.8083 0.7654 0.7790 0.8075 0.8171 1.6091 0.8240 1.6211 0.8223 0.8164 0.7979 1.6804 0.7655 1.6364 0.8074 1.6020 0.8171 1.6236 0.7764 0.8180 1.6090 0.8161 0.8161 1.6874 0.7657 0.8117 1.6807 0.8083 0.7654 0.7790 0.8075 0.8171 1.6091 0.8240 1.6211 0.8223 0.8164 0.7979 1.6804 0.7655 1.6364 0.8074 1.6020 0.8171 1.6236 0.7764 0.8180 1.6090 0.8161 0.8161 1.6874 0.7657 0.8117 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6279 0.7625 0.1252 0.1270 0.1770 0.7678 0.6408 0.1641 0.1205 0.6951 0.6684 0.7198 0.1558 0.6511 0.7617 0.1576 0.1712 0.7627 0.1206 0.6654 0.1397 0.6897 0.7772 0.6594 0.6955 0.6890 0.1788 0.7648 0.6290 0 1 0 2 0 17 0 23 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 8 20 9 16 12 13 12 22 14 15 15 24 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010960128 -686.523755263345 -0.11033 -0.11273 -0.22306 -0.99241 -0.12036 -1.11277 0.55832 0.14571 0.70403 1.33554 3.39467 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.177,-.996,-.3193;2.2662,-.0451,-.0617;3.0644,-1.3105,-.5172;-3.0696,.4543,.2813;-2.2309,-1.5105,.5632;-.723,-1.6967,-1.1884;2.1554,1.5685,.4737;1.9058,2.0139,-.3645;-.9976,1.2996,-1.5446;-.7049,.3671,-1.688;1.3217,1.4874,.9633;-1.0302,1.3823,-.585;-1.7024,-2.2857,.2622;-2.2925,-3.0447,.2944;-2.8893,-.0008,1.1107;-2.0414,.3875,1.4183;-.1467,-1.2547,-1.8386;.7174,-1.1924,-1.3887;1.341,2.6371,-1.9343;1.836,2.0944,-2.5562;.4672,2.1892,-1.8652;.5521,-1.6939,1.8315;-.2212,-2.0569,1.3617;1.2161,-1.5662,1.1269;-.3754,.8429,1.8763;-.3865,1.1778,2.779;-.0118,-.0758,1.9388; 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 612.0556442344 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 3.302e-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 0.018 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:2.177,-.996,-.3193;2.2662,-.0451,-.0617;3.0644,-1.3105,-.5172;-3.0696,.4543,.2813;-2.2309,-1.5105,.5632;-.723,-1.6967,-1.1884;2.1554,1.5685,.4737;1.9058,2.0139,-.3645;-.9976,1.2996,-1.5446;-.7049,.3671,-1.688;1.3217,1.4874,.9633;-1.0302,1.3823,-.585;-1.7024,-2.2857,.2622;-2.2925,-3.0447,.2944;-2.8893,-.0008,1.1107;-2.0414,.3875,1.4183;-.1467,-1.2547,-1.8386;.7174,-1.1924,-1.3887;1.341,2.6371,-1.9343;1.836,2.0944,-2.5562;.4672,2.1892,-1.8652;.5521,-1.6939,1.8315;-.2212,-2.0569,1.3617;1.2161,-1.5662,1.1269;-.3754,.8429,1.8763;-.3865,1.1778,2.779;-.0118,-.0758,1.9388; 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 1961 GEPOL Volume 1051.4277 GEPOL Surface-area 840.1229 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59321754 612.05564423 -1298.64886178 -2165.43194262 866.78308084 -0.07356244 -1368.85403975 682.26082221 2.00635006 45.000038100624 45.000038100624 90.000076201247 -45.095116261071 -4.021590262531 -49.116706523603 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 -530.3427 -530.2730 -530.2597 -530.1836 -530.0490 -530.0082 -529.9486 -529.9098 -529.8528 -30.5768 -30.3536 -30.2298 -30.1708 -29.9802 -29.9123 -29.7086 -29.5326 -29.4747 -16.2867 -16.1978 -16.0249 -15.8897 -15.8301 -15.7203 -15.6870 -15.6728 -15.6135 -13.5299 -13.0088 -12.7450 -12.4535 -12.2966 -12.0950 -12.0257 -11.9525 -11.3113 -10.2080 -10.1770 -10.1344 -10.0714 -9.9914 -9.9139 -9.8850 -9.8112 -9.7827 2.5003 4.0245 4.1771 4.5416 5.0425 6.0254 6.3098 6.4812 7.0355 7.9540 8.3214 8.6708 8.8124 9.1975 9.3316 9.4357 9.7381 9.9135 22.3919 22.7676 23.0529 23.1353 23.2329 23.9860 23.9920 24.1003 24.6884 25.0382 25.5122 25.6378 25.7011 25.9425 26.3797 26.7489 26.9620 27.5778 27.6529 28.0545 28.2768 28.4793 29.0123 29.4071 29.7014 30.2669 30.4307 31.1433 31.4778 31.9836 32.0737 32.4655 32.8281 33.1414 33.3387 34.0290 34.1218 34.7820 35.6581 36.1666 37.3368 37.5857 38.3591 39.1215 40.0259 46.2803 47.4035 47.9812 48.2197 48.2737 48.3907 48.4002 48.4352 48.4859 48.5627 48.6079 48.6543 48.6739 48.6929 48.8479 48.8688 48.8973 49.0140 49.0225 49.2457 49.2583 49.3597 49.4924 49.8550 50.2687 50.4936 51.3240 52.0993 53.1373 53.3290 53.9968 54.4192 54.5507 54.7861 54.9672 55.3695 67.8090 68.3971 68.7309 68.9094 69.1563 69.6993 69.8507 70.0113 70.8186 73.5540 74.1984 74.2796 74.4007 74.5906 74.6976 75.0922 75.2711 75.5985 686.3599 688.9894 690.7059 692.6020 694.3161 694.5029 695.4872 696.0851 696.4501 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 -0.901700 0.466488 0.469204 0.459003 0.466069 0.453274 -0.933853 0.452650 -0.920836 0.455877 0.446807 0.447882 -0.899626 0.469231 -0.910117 0.464517 -0.942781 0.454469 -0.915746 0.456189 0.457395 -0.937992 0.453246 0.454510 -0.895498 0.467622 0.463716 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 8.9017 0.5335 0.5308 0.5410 0.5339 0.5467 8.9339 0.5473 8.9208 0.5441 0.5532 0.5521 8.8996 0.5308 8.9101 0.5355 8.9428 0.5455 8.9157 0.5438 0.5426 8.9380 0.5468 0.5455 8.8955 0.5324 0.5363 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 -0.9017 0.4665 0.4692 0.4590 0.4661 0.4533 -0.9339 0.4527 -0.9208 0.4559 0.4468 0.4479 -0.8996 0.4692 -0.9101 0.4645 -0.9428 0.4545 -0.9157 0.4562 0.4574 -0.9380 0.4532 0.4545 -0.8955 0.4676 0.4637 1.6805 0.8086 0.7655 0.7787 0.8071 0.8170 1.6083 0.8240 1.6200 0.8224 0.8166 0.7975 1.6806 0.7655 1.6369 0.8074 1.6021 0.8170 1.6238 0.7763 0.8176 1.6087 0.8162 0.8161 1.6871 0.7659 0.8119 1.6805 0.8086 0.7655 0.7787 0.8071 0.8170 1.6083 0.8240 1.6200 0.8224 0.8166 0.7975 1.6806 0.7655 1.6369 0.8074 1.6021 0.8170 1.6238 0.7763 0.8176 1.6087 0.8162 0.8161 1.6871 0.7659 0.8119 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6279 0.7626 0.1251 0.1270 0.1773 0.7674 0.6408 0.1636 0.1207 0.6949 0.6683 0.7189 0.1560 0.6507 0.7619 0.1570 0.1716 0.7627 0.1207 0.6667 0.1384 0.6899 0.7772 0.6596 0.6955 0.6891 0.1785 0.7651 0.6297 0 1 0 2 0 17 0 23 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 8 20 9 16 12 13 12 22 14 15 15 24 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010963983 -686.523917900557 -0.12079 -0.12085 -0.24165 -0.98117 -0.12036 -1.10154 0.56295 0.14361 0.70657 1.33079 3.38261 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1744,-.9927,-.3156;2.2628,-.0433,-.053;3.0625,-1.3057,-.5116;-3.0631,.4604,.2774;-2.2278,-1.5064,.5575;-.722,-1.6974,-1.191;2.1484,1.5716,.4762;1.8983,2.0136,-.3636;-1.0036,1.2953,-1.5517;-.7092,.3639,-1.6912;1.3147,1.4886,.9655;-1.04,1.3832,-.5951;-1.7007,-2.2826,.2577;-2.2921,-3.0406,.2907;-2.8821,.0053,1.1054;-2.0354,.3922,1.4117;-.1453,-1.256,-1.8411;.7176,-1.1923,-1.3896;1.336,2.6327,-1.9341;1.832,2.0899,-2.5538;.4627,2.1855,-1.8664;.5519,-1.7016,1.8335;-.223,-2.0596,1.3622;1.2143,-1.5717,1.1279;-.3587,.8436,1.8851;-.3705,1.1745,2.7889;-.0053,-.0784,1.9477; 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 612.1705978872 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 3.295e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.008 sec Total time needed 0.017 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1744,-.9927,-.3156;2.2628,-.0433,-.053;3.0625,-1.3057,-.5116;-3.0631,.4604,.2774;-2.2278,-1.5064,.5575;-.722,-1.6974,-1.191;2.1484,1.5716,.4762;1.8983,2.0136,-.3636;-1.0036,1.2953,-1.5517;-.7092,.3639,-1.6912;1.3147,1.4886,.9655;-1.04,1.3832,-.5951;-1.7007,-2.2826,.2577;-2.2921,-3.0406,.2907;-2.8821,.0053,1.1054;-2.0354,.3922,1.4117;-.1453,-1.256,-1.8411;.7176,-1.1923,-1.3896;1.336,2.6327,-1.9341;1.832,2.0899,-2.5538;.4627,2.1855,-1.8664;.5519,-1.7016,1.8335;-.223,-2.0596,1.3622;1.2143,-1.5717,1.1279;-.3587,.8436,1.8851;-.3705,1.1745,2.7889;-.0053,-.0784,1.9477; 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 1962 GEPOL Volume 1051.0680 GEPOL Surface-area 840.0917 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59326353 612.17059789 -1298.76386142 -2165.64885004 866.88498862 -0.07370919 -1368.86726949 682.27400596 2.00633068 45.000044722749 45.000044722749 90.000089445498 -45.097153887396 -4.021733790202 -49.118887677599 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 -530.3376 -530.2759 -530.2558 -530.1909 -530.0361 -530.0037 -529.9322 -529.9049 -529.8486 -30.5810 -30.3585 -30.2378 -30.1767 -29.9876 -29.9223 -29.7108 -29.5361 -29.4746 -16.2856 -16.1978 -16.0250 -15.8994 -15.8478 -15.7305 -15.6918 -15.6746 -15.6092 -13.5327 -13.0055 -12.7411 -12.4613 -12.2981 -12.0990 -12.0226 -11.9555 -11.3119 -10.2085 -10.1781 -10.1341 -10.0835 -9.9903 -9.9099 -9.8814 -9.8099 -9.7815 2.5054 4.0279 4.1815 4.5447 5.0457 6.0435 6.3307 6.4883 7.0508 7.9444 8.3264 8.6877 8.8280 9.1984 9.3385 9.4428 9.7466 9.9279 22.4033 22.7608 23.0643 23.1372 23.2373 23.9829 24.0017 24.0991 24.6845 25.0361 25.5185 25.6505 25.7139 25.9487 26.3874 26.7548 26.9682 27.5823 27.6579 28.0580 28.2777 28.4812 29.0159 29.4410 29.7018 30.2779 30.4394 31.1500 31.4741 32.0114 32.0813 32.4720 32.8376 33.1358 33.3382 34.0397 34.1374 34.7585 35.6346 36.1571 37.3147 37.5893 38.3864 39.1168 40.0178 46.2831 47.4042 47.9836 48.2201 48.2697 48.3891 48.3958 48.4330 48.4798 48.5595 48.6075 48.6517 48.6711 48.6957 48.8387 48.8654 48.8960 49.0136 49.0183 49.2319 49.2579 49.3574 49.4876 49.8408 50.2289 50.5005 51.3280 52.1193 53.1375 53.3614 54.0141 54.4339 54.5536 54.7885 54.9745 55.4338 67.8250 68.4236 68.7782 68.9304 69.2063 69.7214 69.8658 70.0411 70.8241 73.5304 74.2077 74.3159 74.3949 74.5597 74.7183 75.1189 75.3153 75.6307 686.3614 689.0081 690.7303 692.6054 694.3144 694.4900 695.5198 696.0922 696.4614 -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 -0.901764 0.466321 0.469089 0.459352 0.466294 0.453389 -0.935070 0.452467 -0.920567 0.455839 0.447140 0.448155 -0.899395 0.469320 -0.909052 0.464299 -0.942959 0.454354 -0.915563 0.456244 0.457421 -0.938146 0.453114 0.454309 -0.895413 0.467447 0.463375 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 8.9018 0.5337 0.5309 0.5406 0.5337 0.5466 8.9351 0.5475 8.9206 0.5442 0.5529 0.5518 8.8994 0.5307 8.9091 0.5357 8.9430 0.5456 8.9156 0.5438 0.5426 8.9381 0.5469 0.5457 8.8954 0.5326 0.5366 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9018 0.4663 0.4691 0.4594 0.4663 0.4534 -0.9351 0.4525 -0.9206 0.4558 0.4471 0.4482 -0.8994 0.4693 -0.9091 0.4643 -0.9430 0.4544 -0.9156 0.4562 0.4574 -0.9381 0.4531 0.4543 -0.8954 0.4674 0.4634 1.6803 0.8089 0.7655 0.7785 0.8068 0.8170 1.6070 0.8242 1.6202 0.8227 0.8168 0.7969 1.6812 0.7654 1.6382 0.8076 1.6019 0.8171 1.6241 0.7763 0.8176 1.6084 0.8163 0.8163 1.6870 0.7660 0.8122 1.6803 0.8089 0.7655 0.7785 0.8068 0.8170 1.6070 0.8242 1.6202 0.8227 0.8168 0.7969 1.6812 0.7654 1.6382 0.8076 1.6019 0.8171 1.6241 0.7763 0.8176 1.6084 0.8163 0.8163 1.6870 0.7660 0.8122 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6277 0.7627 0.1249 0.1269 0.1778 0.7669 0.6409 0.1632 0.1210 0.6945 0.6683 0.7169 0.1561 0.6509 0.7622 0.1568 0.1717 0.7626 0.1208 0.6690 0.1362 0.6902 0.7771 0.6598 0.6956 0.6894 0.1778 0.7653 0.6308 0 1 0 2 0 17 0 23 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 8 20 9 16 12 13 12 22 14 15 15 24 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010963116 -686.523971013114 -0.13658 -0.13409 -0.27067 -0.97776 -0.12022 -1.09798 0.56877 0.14258 0.71135 1.33598 3.39580 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1687,-.9886,-.3023;2.2497,-.0359,-.0493;3.0591,-1.2954,-.4969;-3.0444,.4802,.2687;-2.2198,-1.4969,.5441;-.7187,-1.7011,-1.1971;2.1319,1.5763,.483;1.8768,2.0151,-.357;-1.0185,1.2865,-1.5758;-.7163,.357,-1.7031;1.3002,1.4868,.976;-1.0698,1.3878,-.623;-1.6966,-2.2761,.2467;-2.2914,-3.0313,.2815;-2.867,.0177,1.0924;-2.0255,.4015,1.4078;-.141,-1.2599,-1.8468;.7193,-1.1924,-1.3913;1.3257,2.6229,-1.9326;1.8255,2.0804,-2.5486;.4515,2.1785,-1.8732;.5492,-1.7204,1.8404;-.2269,-2.067,1.3619;1.212,-1.5843,1.1362;-.3238,.8443,1.9078;-.3326,1.1671,2.8142;.0195,-.0806,1.9659; 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 612.1255426670 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 3.285e-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 0.015 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:2.1687,-.9886,-.3023;2.2497,-.0359,-.0493;3.0591,-1.2954,-.4969;-3.0444,.4802,.2687;-2.2198,-1.4969,.5441;-.7187,-1.7011,-1.1971;2.1319,1.5763,.483;1.8768,2.0151,-.357;-1.0185,1.2865,-1.5758;-.7163,.357,-1.7031;1.3002,1.4868,.976;-1.0698,1.3878,-.623;-1.6966,-2.2761,.2467;-2.2914,-3.0313,.2815;-2.867,.0177,1.0924;-2.0255,.4015,1.4078;-.141,-1.2599,-1.8468;.7193,-1.1924,-1.3913;1.3257,2.6229,-1.9326;1.8255,2.0804,-2.5486;.4515,2.1785,-1.8732;.5492,-1.7204,1.8404;-.2269,-2.067,1.3619;1.212,-1.5843,1.1362;-.3238,.8443,1.9078;-.3326,1.1671,2.8142;.0195,-.0806,1.9659; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1959 GEPOL Volume 1050.7524 GEPOL Surface-area 840.4176 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59329385 612.12554267 -1298.71883651 -2165.55496961 866.83613310 -0.07410494 -1368.87668331 682.28338947 2.00631688 45.000051572121 45.000051572121 90.000103144242 -45.098848320095 -4.021818246576 -49.120666566671 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 -530.3302 -530.2813 -530.2476 -530.2054 -530.0271 -529.9954 -529.9049 -529.8960 -529.8433 -30.5834 -30.3603 -30.2472 -30.1796 -29.9959 -29.9308 -29.7099 -29.5336 -29.4672 -16.2810 -16.1945 -16.0222 -15.9158 -15.8711 -15.7447 -15.6907 -15.6698 -15.6022 -13.5366 -12.9952 -12.7320 -12.4741 -12.2993 -12.1022 -12.0139 -11.9519 -11.3088 -10.2085 -10.1808 -10.1318 -10.1037 -9.9877 -9.9021 -9.8716 -9.8011 -9.7800 2.5078 4.0255 4.1857 4.5378 5.0397 6.0746 6.3657 6.5036 7.0792 7.9088 8.3267 8.7088 8.8405 9.1962 9.3396 9.4575 9.7485 9.9509 22.4206 22.7492 23.0769 23.1304 23.2554 23.9788 24.0229 24.0966 24.6947 25.0229 25.5325 25.6406 25.7339 25.9584 26.3931 26.7619 26.9769 27.5817 27.6580 28.0602 28.2670 28.4990 29.0153 29.5022 29.6999 30.2990 30.4542 31.1429 31.4504 32.0339 32.0836 32.4760 32.8692 33.1269 33.3215 34.0437 34.1527 34.6968 35.6062 36.0837 37.2231 37.5924 38.4504 39.1057 39.9972 46.2800 47.4120 47.9945 48.2212 48.2724 48.3768 48.3954 48.4312 48.4576 48.5566 48.6043 48.6444 48.6660 48.7050 48.8249 48.8593 48.8957 49.0101 49.0266 49.2088 49.2631 49.3603 49.4773 49.7955 50.1452 50.5031 51.3507 52.1726 53.1401 53.3961 54.0423 54.4664 54.5558 54.7757 54.9852 55.5346 67.7693 68.4069 68.7989 68.9564 69.3227 69.7670 69.8630 70.0979 70.7994 73.4216 74.2309 74.3109 74.3676 74.5180 74.7366 75.1616 75.3565 75.6577 686.3569 689.0193 690.7560 692.5939 694.2818 694.4681 695.5647 696.0823 696.4813 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 -0.901768 0.465814 0.468786 0.460242 0.466836 0.453717 -0.938078 0.452254 -0.920220 0.455918 0.447979 0.448937 -0.898917 0.469544 -0.906510 0.463634 -0.943317 0.453989 -0.915235 0.456290 0.457476 -0.938740 0.452714 0.454006 -0.895220 0.467178 0.462690 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 8.9018 0.5342 0.5312 0.5398 0.5332 0.5463 8.9381 0.5477 8.9202 0.5441 0.5520 0.5511 8.8989 0.5305 8.9065 0.5364 8.9433 0.5460 8.9152 0.5437 0.5425 8.9387 0.5473 0.5460 8.8952 0.5328 0.5373 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 -0.9018 0.4658 0.4688 0.4602 0.4668 0.4537 -0.9381 0.4523 -0.9202 0.4559 0.4480 0.4489 -0.8989 0.4695 -0.9065 0.4636 -0.9433 0.4540 -0.9152 0.4563 0.4575 -0.9387 0.4527 0.4540 -0.8952 0.4672 0.4627 1.6800 0.8097 0.7658 0.7781 0.8061 0.8167 1.6040 0.8244 1.6203 0.8229 0.8172 0.7954 1.6826 0.7652 1.6414 0.8078 1.6015 0.8174 1.6245 0.7763 0.8176 1.6072 0.8168 0.8164 1.6866 0.7662 0.8128 1.6800 0.8097 0.7658 0.7781 0.8061 0.8167 1.6040 0.8244 1.6203 0.8229 0.8172 0.7954 1.6826 0.7652 1.6414 0.8078 1.6015 0.8174 1.6245 0.7763 0.8176 1.6072 0.8168 0.8164 1.6866 0.7662 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 0.6272 0.7630 0.1247 0.1269 0.1790 0.7657 0.6411 0.1622 0.1220 0.6935 0.6683 0.7120 0.1562 0.6508 0.7628 0.1566 0.1717 0.1042 0.7624 0.1211 0.6743 0.1311 0.6909 0.7771 0.6601 0.6959 0.6897 0.1762 0.7658 0.6332 0 1 0 2 0 17 0 23 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 8 20 9 16 10 24 12 13 12 22 14 15 15 24 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010949210 -686.524042382168 -0.15732 -0.16505 -0.32237 -0.94546 -0.11919 -1.06464 0.57525 0.14151 0.71676 1.32331 3.36358 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.164,-.9842,-.2936;2.2402,-.0328,-.033;3.057,-1.2858,-.4848;-3.0302,.4999,.2667;-2.2101,-1.4866,.5312;-.7147,-1.7052,-1.2034;2.1155,1.5809,.4894;1.8532,2.0147,-.3512;-1.0332,1.2795,-1.6088;-.7222,.3501,-1.718;1.2867,1.483,.9882;-1.1025,1.3972,-.6578;-1.6916,-2.2703,.2373;-2.2918,-3.0213,.2724;-2.8511,.0291,1.0859;-2.0137,.4129,1.4081;-.1364,-1.2642,-1.853;.7214,-1.1906,-1.3938;1.3153,2.6154,-1.9328;1.824,2.0729,-2.5422;.44,2.1714,-1.8866;.5505,-1.7395,1.8463;-.2292,-2.0726,1.3635;1.2115,-1.5952,1.1419;-.2894,.8433,1.931;-.2956,1.1605,2.8396;.0296,-.0906,1.987; 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 611.7608401284 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 3.279e-02 Time for diagonalization 0.011 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 0.019 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.164,-.9842,-.2936;2.2402,-.0328,-.033;3.057,-1.2858,-.4848;-3.0302,.4999,.2667;-2.2101,-1.4866,.5312;-.7147,-1.7052,-1.2034;2.1155,1.5809,.4894;1.8532,2.0147,-.3512;-1.0332,1.2795,-1.6088;-.7222,.3501,-1.718;1.2867,1.483,.9882;-1.1025,1.3972,-.6578;-1.6916,-2.2703,.2373;-2.2918,-3.0213,.2724;-2.8511,.0291,1.0859;-2.0137,.4129,1.4081;-.1364,-1.2642,-1.853;.7214,-1.1906,-1.3938;1.3153,2.6154,-1.9328;1.824,2.0729,-2.5422;.44,2.1714,-1.8866;.5505,-1.7395,1.8463;-.2292,-2.0726,1.3635;1.2115,-1.5952,1.1419;-.2894,.8433,1.931;-.2956,1.1605,2.8396;.0296,-.0906,1.987; 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 1951 GEPOL Volume 1050.6261 GEPOL Surface-area 840.3287 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59329285 611.76084013 -1298.35413298 -2164.84596363 866.49183065 -0.07476742 -1368.87184376 682.27855091 2.00632402 45.000056979511 45.000056979511 90.000113959022 -45.098118331821 -4.021709187407 -49.119827519228 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 -530.3365 -530.2893 -530.2441 -530.2375 -530.0433 -529.9985 -529.8916 -529.8780 -529.8403 -30.5826 -30.3567 -30.2499 -30.1770 -30.0006 -29.9266 -29.7064 -29.5226 -29.4555 -16.2800 -16.1919 -16.0233 -15.9186 -15.8750 -15.7423 -15.6886 -15.6637 -15.5953 -13.5383 -12.9863 -12.7224 -12.4860 -12.3007 -12.1072 -12.0070 -11.9402 -11.3055 -10.2088 -10.1854 -10.1311 -10.1217 -9.9867 -9.8944 -9.8668 -9.7901 -9.7795 2.5012 4.0130 4.1837 4.5218 5.0237 6.0879 6.3893 6.5130 7.0955 7.8590 8.3157 8.7149 8.8472 9.1871 9.3279 9.4738 9.7412 9.9615 22.4327 22.7389 23.0925 23.1245 23.2811 23.9699 24.0377 24.0919 24.6946 25.0074 25.5411 25.6198 25.7354 25.9632 26.3908 26.7674 26.9848 27.5776 27.6480 28.0515 28.2496 28.5022 29.0052 29.5354 29.7030 30.3199 30.4669 31.1222 31.4192 32.0553 32.0805 32.4756 32.8805 33.1022 33.3221 34.0312 34.1253 34.6014 35.5318 35.9578 37.0968 37.6072 38.4920 39.1319 39.9809 46.2769 47.4150 48.0192 48.2200 48.2819 48.3638 48.4008 48.4318 48.4351 48.5551 48.6012 48.6321 48.6640 48.7222 48.8102 48.8588 48.8993 49.0063 49.0374 49.1808 49.2498 49.3670 49.4750 49.7386 50.0898 50.5090 51.3605 52.2106 53.1359 53.4144 54.0444 54.4783 54.5630 54.7702 54.9886 55.5871 67.6520 68.3691 68.7818 68.9383 69.4256 69.8257 69.8375 70.1692 70.7639 73.2987 74.1722 74.2774 74.3508 74.5103 74.7427 75.1430 75.3364 75.6498 686.3390 689.0010 690.7477 692.5844 694.2517 694.4299 695.5896 696.0723 696.5137 -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 -0.901972 0.465437 0.468581 0.461270 0.467294 0.453996 -0.940876 0.451778 -0.920228 0.456041 0.448957 0.449855 -0.898568 0.469762 -0.904639 0.463094 -0.943568 0.453806 -0.915281 0.456300 0.457599 -0.939018 0.452508 0.453621 -0.895168 0.467242 0.462177 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 8.9020 0.5346 0.5314 0.5387 0.5327 0.5460 8.9409 0.5482 8.9202 0.5440 0.5510 0.5501 8.8986 0.5302 8.9046 0.5369 8.9436 0.5462 8.9153 0.5437 0.5424 8.9390 0.5475 0.5464 8.8952 0.5328 0.5378 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 -0.9020 0.4654 0.4686 0.4613 0.4673 0.4540 -0.9409 0.4518 -0.9202 0.4560 0.4490 0.4499 -0.8986 0.4698 -0.9046 0.4631 -0.9436 0.4538 -0.9153 0.4563 0.4576 -0.9390 0.4525 0.4536 -0.8952 0.4672 0.4622 1.6795 0.8103 0.7659 0.7773 0.8055 0.8165 1.6012 0.8249 1.6200 0.8228 0.8173 0.7936 1.6836 0.7650 1.6437 0.8077 1.6013 0.8175 1.6244 0.7762 0.8175 1.6065 0.8169 0.8167 1.6864 0.7662 0.8132 1.6795 0.8103 0.7659 0.7773 0.8055 0.8165 1.6012 0.8249 1.6200 0.8228 0.8173 0.7936 1.6836 0.7650 1.6437 0.8077 1.6013 0.8175 1.6244 0.7762 0.8175 1.6065 0.8169 0.8167 1.6864 0.7662 0.8132 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.6265 0.7632 0.1245 0.1269 0.1803 0.7645 0.6413 0.1613 0.1228 0.6926 0.6685 0.7071 0.1563 0.6502 0.7633 0.1567 0.1719 0.1094 0.7622 0.1212 0.6783 0.1270 0.6913 0.7770 0.6599 0.6960 0.6901 0.1751 0.7658 0.6349 0 1 0 2 0 17 0 23 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 8 20 9 16 10 24 12 13 12 22 14 15 15 24 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010923122 -686.524094646052 -0.19474 -0.19274 -0.38747 -0.91407 -0.12025 -1.03433 0.60308 0.14316 0.74624 1.33299 3.38818 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1637,-.984,-.2905;2.2376,-.0327,-.0277;3.0578,-1.2835,-.4807;-3.0317,.505,.2746;-2.205,-1.4824,.5311;-.7133,-1.7042,-1.2061;2.1094,1.5802,.4929;1.8452,2.0122,-.348;-1.0384,1.2789,-1.6304;-.7257,.3482,-1.7325;1.2819,1.4805,.9949;-1.1136,1.4003,-.6789;-1.6896,-2.2676,.2349;-2.2931,-3.0161,.2674;-2.8469,.0314,1.092;-2.0083,.4168,1.4119;-.1331,-1.264,-1.8551;.7235,-1.1888,-1.3939;1.3119,2.6151,-1.9332;1.8279,2.0723,-2.5376;.4364,2.1685,-1.8948;.5506,-1.7443,1.8482;-.2289,-2.0759,1.3652;1.2125,-1.5986,1.1449;-.284,.8406,1.9402;-.2844,1.1577,2.8493;.0346,-.0932,1.9917; 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 611.3881254598 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 3.280e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.025 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:2.1637,-.984,-.2905;2.2376,-.0327,-.0277;3.0578,-1.2835,-.4807;-3.0317,.505,.2746;-2.205,-1.4824,.5311;-.7133,-1.7042,-1.2061;2.1094,1.5802,.4929;1.8452,2.0122,-.348;-1.0384,1.2789,-1.6304;-.7257,.3482,-1.7325;1.2819,1.4805,.9949;-1.1136,1.4003,-.6789;-1.6896,-2.2676,.2349;-2.2931,-3.0161,.2674;-2.8469,.0314,1.092;-2.0083,.4168,1.4119;-.1331,-1.264,-1.8551;.7235,-1.1888,-1.3939;1.3119,2.6151,-1.9332;1.8279,2.0723,-2.5376;.4364,2.1685,-1.8948;.5506,-1.7443,1.8482;-.2289,-2.0759,1.3652;1.2125,-1.5986,1.1449;-.284,.8406,1.9402;-.2844,1.1577,2.8493;.0346,-.0932,1.9917; 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 1951 GEPOL Volume 1050.7952 GEPOL Surface-area 840.5730 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59328564 611.38812546 -1297.98141110 -2164.10862912 866.12721802 -0.07504726 -1368.85363513 682.26034949 2.00635085 45.000061008734 45.000061008734 90.000122017469 -45.096132917645 -4.021559261578 -49.117692179224 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 -530.3389 -530.2914 -530.2451 -530.2416 -530.0353 -529.9948 -529.8854 -529.8702 -529.8385 -30.5777 -30.3479 -30.2461 -30.1686 -29.9938 -29.9153 -29.7037 -29.5107 -29.4497 -16.2786 -16.1927 -16.0229 -15.9138 -15.8587 -15.7229 -15.6853 -15.6628 -15.5976 -13.5354 -12.9794 -12.7180 -12.4848 -12.2988 -12.1054 -12.0027 -11.9327 -11.3012 -10.2070 -10.1862 -10.1293 -10.1212 -9.9791 -9.8890 -9.8656 -9.7863 -9.7756 2.4967 4.0046 4.1814 4.5137 5.0139 6.0824 6.3915 6.5115 7.0948 7.8511 8.3104 8.7122 8.8469 9.1837 9.3244 9.4787 9.7392 9.9585 22.4283 22.7425 23.1000 23.1284 23.2858 23.9700 24.0345 24.0899 24.6975 25.0020 25.5460 25.6119 25.7378 25.9588 26.3851 26.7683 26.9913 27.5644 27.6440 28.0472 28.2372 28.5015 28.9955 29.5353 29.7092 30.3234 30.4677 31.1170 31.4088 32.0570 32.0886 32.4703 32.8775 33.0982 33.3214 34.0023 34.0857 34.5762 35.4903 35.8799 37.0485 37.6062 38.5046 39.1509 39.9799 46.2746 47.4294 48.0316 48.2229 48.2844 48.3599 48.4070 48.4278 48.4361 48.5535 48.6003 48.6303 48.6664 48.7302 48.8090 48.8642 48.9023 49.0061 49.0389 49.1789 49.2399 49.3706 49.4812 49.7126 50.0796 50.5096 51.3512 52.2156 53.1417 53.4100 54.0413 54.4694 54.5551 54.7767 54.9875 55.5809 67.6340 68.3518 68.7699 68.9190 69.4326 69.8035 69.8350 70.1677 70.7493 73.2600 74.1844 74.2691 74.3476 74.5007 74.7358 75.1201 75.2904 75.6437 686.3303 688.9902 690.7370 692.5879 694.2528 694.4393 695.5889 696.0750 696.5213 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 -0.902033 0.465378 0.468501 0.461582 0.467228 0.454025 -0.941079 0.451524 -0.919796 0.456028 0.449165 0.450063 -0.898555 0.469772 -0.904714 0.463183 -0.943617 0.453755 -0.915477 0.456149 0.457448 -0.938888 0.452465 0.453556 -0.895320 0.467424 0.462230 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 8.9020 0.5346 0.5315 0.5384 0.5328 0.5460 8.9411 0.5485 8.9198 0.5440 0.5508 0.5499 8.8986 0.5302 8.9047 0.5368 8.9436 0.5462 8.9155 0.5439 0.5426 8.9389 0.5475 0.5464 8.8953 0.5326 0.5378 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 -0.9020 0.4654 0.4685 0.4616 0.4672 0.4540 -0.9411 0.4515 -0.9198 0.4560 0.4492 0.4501 -0.8986 0.4698 -0.9047 0.4632 -0.9436 0.4538 -0.9155 0.4561 0.4574 -0.9389 0.4525 0.4536 -0.8953 0.4674 0.4622 1.6794 0.8104 0.7660 0.7768 0.8056 0.8165 1.6009 0.8252 1.6206 0.8226 0.8173 0.7929 1.6837 0.7650 1.6437 0.8074 1.6012 0.8176 1.6240 0.7764 0.8176 1.6065 0.8170 0.8168 1.6862 0.7661 0.8132 1.6794 0.8104 0.7660 0.7768 0.8056 0.8165 1.6009 0.8252 1.6206 0.8226 0.8173 0.7929 1.6837 0.7650 1.6437 0.8074 1.6012 0.8176 1.6240 0.7764 0.8176 1.6065 0.8170 0.8168 1.6862 0.7661 0.8132 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6261 0.7633 0.1247 0.1269 0.1807 0.7645 0.6414 0.1613 0.1229 0.6924 0.6688 0.7060 0.1562 0.6501 0.7639 0.1574 0.1719 0.1106 0.7622 0.1211 0.6784 0.1269 0.6913 0.7771 0.6595 0.6962 0.6902 0.1750 0.7657 0.6349 0 1 0 2 0 17 0 23 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 8 20 9 16 10 24 12 13 12 22 14 15 15 24 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010903749 -686.524139357336 -0.19445 -0.19740 -0.39185 -0.90442 -0.12049 -1.02491 0.60997 0.14650 0.75648 1.33276 3.38760 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1665,-.9875,-.2892;2.2381,-.0343,-.0299;3.0613,-1.2856,-.4795;-3.0342,.5076,.2964;-2.2025,-1.4781,.5392;-.7105,-1.697,-1.2074;2.1045,1.5727,.4979;1.843,2.0079,-.3419;-1.0407,1.2821,-1.6617;-.7241,.3521,-1.769;1.2773,1.4749,1.0011;-1.1179,1.3897,-.7073;-1.6885,-2.2622,.2365;-2.2936,-3.0096,.2634;-2.8453,.0326,1.1134;-2.0015,.4171,1.4297;-.1286,-1.2592,-1.8568;.7282,-1.1836,-1.3953;1.3135,2.6172,-1.9332;1.8306,2.0733,-2.5365;.4351,2.172,-1.9;.5536,-1.7435,1.8501;-.2253,-2.0782,1.3698;1.2168,-1.5982,1.1483;-.2933,.8333,1.9441;-.2911,1.1573,2.8511;.0257,-.1006,1.9965; 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 610.8906883756 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 3.284e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.021 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1665,-.9875,-.2892;2.2381,-.0343,-.0299;3.0613,-1.2856,-.4795;-3.0342,.5076,.2964;-2.2025,-1.4781,.5392;-.7105,-1.697,-1.2074;2.1045,1.5727,.4979;1.843,2.0079,-.3419;-1.0407,1.2821,-1.6617;-.7241,.3521,-1.769;1.2773,1.4749,1.0011;-1.1179,1.3897,-.7073;-1.6885,-2.2622,.2365;-2.2936,-3.0096,.2634;-2.8453,.0326,1.1134;-2.0015,.4171,1.4297;-.1286,-1.2592,-1.8568;.7282,-1.1836,-1.3953;1.3135,2.6172,-1.9332;1.8306,2.0733,-2.5365;.4351,2.172,-1.9;.5536,-1.7435,1.8501;-.2253,-2.0782,1.3698;1.2168,-1.5982,1.1483;-.2933,.8333,1.9441;-.2911,1.1573,2.8511;.0257,-.1006,1.9965; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1953 GEPOL Volume 1050.8557 GEPOL Surface-area 840.8181 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.5s -686.59329253 610.89068838 -1297.48398091 -2163.12862937 865.64464846 -0.07511349 -1368.83817230 682.24487977 2.00637368 45.000063957553 45.000063957553 90.000127915106 -45.094258488220 -4.021469825503 -49.115728313723 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 -530.3454 -530.2872 -530.2395 -530.2222 -530.0421 -529.9894 -529.8915 -529.8856 -529.8426 -30.5703 -30.3353 -30.2439 -30.1587 -29.9741 -29.9031 -29.7053 -29.5040 -29.4502 -16.2751 -16.1958 -16.0236 -15.8987 -15.8317 -15.7010 -15.6771 -15.6706 -15.6107 -13.5281 -12.9793 -12.7172 -12.4830 -12.3014 -12.1064 -12.0027 -11.9225 -11.2956 -10.2038 -10.1842 -10.1264 -10.1028 -9.9720 -9.8915 -9.8720 -9.7879 -9.7717 2.4920 3.9967 4.1803 4.5075 5.0042 6.0737 6.3845 6.5032 7.0996 7.8776 8.3058 8.7118 8.8396 9.1793 9.3237 9.4693 9.7256 9.9485 22.3833 22.7530 23.1008 23.1419 23.2757 23.9771 24.0176 24.0913 24.6962 24.9928 25.5459 25.6209 25.7343 25.9437 26.3670 26.7628 27.0070 27.5398 27.6657 28.0444 28.2056 28.5084 28.9670 29.5309 29.7041 30.3075 30.4636 31.1220 31.4072 32.0584 32.1179 32.4555 32.8656 33.0915 33.3197 33.9462 34.0328 34.5872 35.4675 35.8348 37.0301 37.5967 38.4906 39.1713 39.9789 46.2639 47.4620 48.0493 48.2208 48.2713 48.3559 48.4039 48.4230 48.4404 48.5541 48.5966 48.6321 48.6729 48.7315 48.8153 48.8666 48.9047 49.0064 49.0287 49.1888 49.2213 49.3690 49.4800 49.6836 50.0792 50.5010 51.3337 52.2151 53.1585 53.3845 54.0118 54.4394 54.5433 54.7754 54.9600 55.5503 67.6985 68.3283 68.7300 68.8732 69.4023 69.7634 69.8110 70.1322 70.7294 73.2943 74.1797 74.2830 74.3422 74.4883 74.7271 75.1230 75.2657 75.6120 686.3216 688.9737 690.7314 692.5971 694.2822 694.4545 695.5558 696.0564 696.5177 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 -0.902128 0.465661 0.468430 0.461496 0.466679 0.453875 -0.940558 0.451588 -0.919735 0.456377 0.449499 0.450115 -0.898568 0.469583 -0.906016 0.463435 -0.943562 0.453786 -0.915969 0.455805 0.457219 -0.938671 0.452683 0.453745 -0.895441 0.467781 0.462889 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 8.9021 0.5343 0.5316 0.5385 0.5333 0.5461 8.9406 0.5484 8.9197 0.5436 0.5505 0.5499 8.8986 0.5304 8.9060 0.5366 8.9436 0.5462 8.9160 0.5442 0.5428 8.9387 0.5473 0.5463 8.8954 0.5322 0.5371 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 -0.9021 0.4657 0.4684 0.4615 0.4667 0.4539 -0.9406 0.4516 -0.9197 0.4564 0.4495 0.4501 -0.8986 0.4696 -0.9060 0.4634 -0.9436 0.4538 -0.9160 0.4558 0.4572 -0.9387 0.4527 0.4537 -0.8954 0.4678 0.4629 1.6795 0.8099 0.7661 0.7765 0.8063 0.8166 1.6016 0.8250 1.6211 0.8220 0.8170 0.7924 1.6832 0.7651 1.6422 0.8072 1.6012 0.8176 1.6230 0.7766 0.8178 1.6068 0.8167 0.8168 1.6869 0.7658 0.8126 1.6795 0.8099 0.7661 0.7765 0.8063 0.8166 1.6016 0.8250 1.6211 0.8220 0.8170 0.7924 1.6832 0.7651 1.6422 0.8072 1.6012 0.8176 1.6230 0.7766 0.8178 1.6068 0.8167 0.8168 1.6869 0.7658 0.8126 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6256 0.7633 0.1250 0.1272 0.1808 0.7652 0.6416 0.1618 0.1227 0.6928 0.6695 0.7061 0.1554 0.6500 0.7646 0.1582 0.1716 0.1102 0.7624 0.1206 0.6754 0.1299 0.6909 0.7774 0.6589 0.6964 0.6898 0.1755 0.7652 0.6336 0 1 0 2 0 17 0 23 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 8 20 9 16 10 24 12 13 12 22 14 15 15 24 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010877708 -686.524177270794 -0.18960 -0.18748 -0.37708 -0.90251 -0.12045 -1.02295 0.60446 0.15397 0.75843 1.32810 3.37576 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1653,-.9862,-.2848;2.2348,-.0341,-.0209;3.0611,-1.282,-.4739;-3.0254,.5191,.3043;-2.1984,-1.4712,.5363;-.7071,-1.6949,-1.2119;2.0947,1.5726,.5019;1.8308,2.0058,-.3379;-1.0459,1.2777,-1.6851;-.728,.3472,-1.7836;1.2683,1.4698,1.006;-1.1364,1.3892,-.7322;-1.6868,-2.256,.2318;-2.2938,-3.0019,.2589;-2.8366,.039,1.1179;-1.9932,.4209,1.4366;-.124,-1.2596,-1.8619;.7311,-1.1804,-1.3978;1.3085,2.6143,-1.9329;1.8314,2.0724,-2.5328;.4313,2.1669,-1.9074;.5542,-1.7512,1.8536;-.2258,-2.0804,1.3706;1.2174,-1.6027,1.1523;-.2843,.8302,1.9552;-.2816,1.151,2.8631;.0356,-.1034,2.0044; 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 610.7146524192 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 3.279e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 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:2.1653,-.9862,-.2848;2.2348,-.0341,-.0209;3.0611,-1.282,-.4739;-3.0254,.5191,.3043;-2.1984,-1.4712,.5363;-.7071,-1.6949,-1.2119;2.0947,1.5726,.5019;1.8308,2.0058,-.3379;-1.0459,1.2777,-1.6851;-.728,.3472,-1.7836;1.2683,1.4698,1.006;-1.1364,1.3892,-.7322;-1.6868,-2.256,.2318;-2.2938,-3.0019,.2589;-2.8366,.039,1.1179;-1.9932,.4209,1.4366;-.124,-1.2596,-1.8619;.7311,-1.1804,-1.3978;1.3085,2.6143,-1.9329;1.8314,2.0724,-2.5328;.4313,2.1669,-1.9074;.5542,-1.7512,1.8536;-.2258,-2.0804,1.3706;1.2174,-1.6027,1.1523;-.2843,.8302,1.9552;-.2816,1.151,2.8631;.0356,-.1034,2.0044; 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 1958 GEPOL Volume 1050.4075 GEPOL Surface-area 839.9369 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.59330651 610.71465242 -1297.30795892 -2162.77795652 865.46999760 -0.07546040 -1368.84540829 682.25210178 2.00636305 45.000068682122 45.000068682122 90.000137364244 -45.095048681022 -4.021552758309 -49.116601439331 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 -530.3540 -530.2898 -530.2388 -530.2338 -530.0441 -529.9905 -529.8888 -529.8756 -529.8431 -30.5747 -30.3371 -30.2506 -30.1604 -29.9783 -29.9039 -29.7063 -29.5033 -29.4483 -16.2730 -16.2006 -16.0259 -15.9087 -15.8327 -15.6993 -15.6788 -15.6690 -15.6075 -13.5287 -12.9812 -12.7189 -12.4911 -12.3041 -12.1090 -12.0014 -11.9192 -11.2962 -10.2032 -10.1898 -10.1265 -10.1078 -9.9715 -9.8913 -9.8711 -9.7871 -9.7714 2.4910 3.9901 4.1811 4.5012 4.9968 6.0877 6.3956 6.5032 7.1219 7.8810 8.3073 8.7156 8.8487 9.1729 9.3260 9.4762 9.7322 9.9564 22.3798 22.7510 23.1025 23.1443 23.2811 23.9727 24.0174 24.0893 24.6964 24.9878 25.5515 25.6232 25.7374 25.9474 26.3647 26.7659 27.0234 27.5319 27.6752 28.0418 28.1921 28.5106 28.9604 29.5260 29.7336 30.3118 30.4688 31.1242 31.3938 32.0612 32.1509 32.4613 32.8683 33.0904 33.3153 33.9109 34.0284 34.5500 35.4446 35.7581 36.9920 37.6001 38.5125 39.1862 39.9943 46.2634 47.4740 48.0579 48.2155 48.2680 48.3428 48.3973 48.4180 48.4361 48.5498 48.5915 48.6266 48.6679 48.7375 48.8109 48.8646 48.9047 49.0016 49.0296 49.1712 49.2170 49.3701 49.4774 49.6666 50.0642 50.4980 51.3325 52.2355 53.1574 53.3839 54.0069 54.4354 54.5406 54.7829 54.9549 55.5621 67.7175 68.3397 68.7422 68.8603 69.4301 69.7468 69.8301 70.1783 70.7195 73.2941 74.1907 74.2916 74.3188 74.4992 74.7433 75.1446 75.2671 75.6200 686.3190 688.9766 690.7368 692.6064 694.2814 694.4629 695.5665 696.0710 696.5337 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 -0.902321 0.465611 0.468372 0.461928 0.466735 0.453918 -0.941161 0.451399 -0.919838 0.456591 0.449869 0.450398 -0.898504 0.469595 -0.906418 0.463485 -0.943465 0.453734 -0.916303 0.455723 0.457300 -0.938447 0.452545 0.453639 -0.895403 0.468077 0.462941 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 8.9023 0.5344 0.5316 0.5381 0.5333 0.5461 8.9412 0.5486 8.9198 0.5434 0.5501 0.5496 8.8985 0.5304 8.9064 0.5365 8.9435 0.5463 8.9163 0.5443 0.5427 8.9384 0.5475 0.5464 8.8954 0.5319 0.5371 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 -0.9023 0.4656 0.4684 0.4619 0.4667 0.4539 -0.9412 0.4514 -0.9198 0.4566 0.4499 0.4504 -0.8985 0.4696 -0.9064 0.4635 -0.9435 0.4537 -0.9163 0.4557 0.4573 -0.9384 0.4525 0.4536 -0.8954 0.4681 0.4629 1.6793 0.8100 0.7661 0.7760 0.8063 0.8165 1.6010 0.8252 1.6209 0.8218 0.8168 0.7917 1.6833 0.7651 1.6418 0.8072 1.6014 0.8177 1.6225 0.7767 0.8177 1.6071 0.8168 0.8169 1.6873 0.7656 0.8125 1.6793 0.8100 0.7661 0.7760 0.8063 0.8165 1.6010 0.8252 1.6209 0.8218 0.8168 0.7917 1.6833 0.7651 1.6418 0.8072 1.6014 0.8177 1.6225 0.7767 0.8177 1.6071 0.8168 0.8169 1.6873 0.7656 0.8125 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6252 0.7633 0.1251 0.1272 0.1813 0.7649 0.6418 0.1616 0.1227 0.6927 0.6698 0.7045 0.1551 0.6497 0.7649 0.1586 0.1718 0.1117 0.7624 0.1205 0.6753 0.1302 0.6910 0.7775 0.6586 0.6967 0.6899 0.1754 0.7650 0.6336 0 1 0 2 0 17 0 23 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 8 20 9 16 10 24 12 13 12 22 14 15 15 24 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010863456 -686.524199448108 -0.19809 -0.19223 -0.39032 -0.89083 -0.12043 -1.01125 0.61844 0.15707 0.77551 1.33281 3.38775 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1656,-.987,-.2853;2.2348,-.0351,-.0211;3.0612,-1.2825,-.4749;-3.0264,.5191,.3072;-2.1989,-1.4705,.5391;-.7069,-1.6927,-1.2135;2.0948,1.5721,.5003;1.8307,2.0057,-.3391;-1.0437,1.2754,-1.6791;-.7249,.346,-1.7806;1.2681,1.4701,1.0034;-1.1332,1.3843,-.7269;-1.6873,-2.254,.2319;-2.2939,-3.0003,.2583;-2.836,.0398,1.12;-1.9916,.4207,1.4351;-.1232,-1.2596,-1.864;.7317,-1.1812,-1.3995;1.3074,2.6148,-1.9325;1.8321,2.0747,-2.5318;.4323,2.1651,-1.9078;.554,-1.7488,1.8537;-.225,-2.0799,1.3701;1.2173,-1.6018,1.1522;-.29,.8295,1.9522;-.288,1.1505,2.8599;.036,-.1021,2.0028; 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 610.9480098840 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 3.276e-02 Time for diagonalization 0.007 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 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1656,-.987,-.2853;2.2348,-.0351,-.0211;3.0612,-1.2825,-.4749;-3.0264,.5191,.3072;-2.1989,-1.4705,.5391;-.7069,-1.6927,-1.2135;2.0948,1.5721,.5003;1.8307,2.0057,-.3391;-1.0437,1.2754,-1.6791;-.7249,.346,-1.7806;1.2681,1.4701,1.0034;-1.1332,1.3843,-.7269;-1.6873,-2.254,.2319;-2.2939,-3.0003,.2583;-2.836,.0398,1.12;-1.9916,.4207,1.4351;-.1232,-1.2596,-1.864;.7317,-1.1812,-1.3995;1.3074,2.6148,-1.9325;1.8321,2.0747,-2.5318;.4323,2.1651,-1.9078;.554,-1.7488,1.8537;-.225,-2.0799,1.3701;1.2173,-1.6018,1.1522;-.29,.8295,1.9522;-.288,1.1505,2.8599;.036,-.1021,2.0028; 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 1958 GEPOL Volume 1050.1679 GEPOL Surface-area 839.7306 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59335759 610.94800988 -1297.54136747 -2163.23526482 865.69389735 -0.07536459 -1368.85830748 682.26494989 2.00634417 45.000068466992 45.000068466992 90.000136933983 -45.096644147095 -4.021730837136 -49.118374984231 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 -530.3532 -530.2871 -530.2390 -530.2208 -530.0413 -529.9904 -529.8932 -529.8801 -529.8472 -30.5791 -30.3424 -30.2542 -30.1661 -29.9816 -29.9107 -29.7090 -29.5107 -29.4526 -16.2730 -16.2014 -16.0254 -15.9131 -15.8397 -15.7065 -15.6856 -15.6703 -15.6043 -13.5305 -12.9861 -12.7236 -12.4921 -12.3074 -12.1104 -12.0033 -11.9245 -11.2999 -10.2034 -10.1897 -10.1267 -10.1055 -9.9749 -9.8930 -9.8725 -9.7896 -9.7744 2.4959 3.9958 4.1837 4.5072 5.0019 6.0922 6.3956 6.5025 7.1267 7.9050 8.3134 8.7256 8.8498 9.1735 9.3364 9.4761 9.7452 9.9630 22.3780 22.7480 23.0966 23.1426 23.2752 23.9730 24.0150 24.0904 24.6949 24.9903 25.5519 25.6330 25.7361 25.9512 26.3714 26.7670 27.0270 27.5343 27.6852 28.0451 28.1975 28.5091 28.9685 29.5293 29.7336 30.3133 30.4695 31.1323 31.4023 32.0665 32.1673 32.4789 32.8749 33.0956 33.3139 33.9199 34.0323 34.5710 35.4527 35.7868 37.0147 37.5909 38.5165 39.1767 39.9999 46.2700 47.4762 48.0521 48.2130 48.2664 48.3453 48.3968 48.4183 48.4320 48.5475 48.5922 48.6265 48.6645 48.7333 48.8124 48.8611 48.9016 49.0017 49.0270 49.1747 49.2176 49.3644 49.4767 49.6717 50.0641 50.4966 51.3341 52.2296 53.1561 53.3835 54.0074 54.4371 54.5378 54.7950 54.9485 55.5599 67.7749 68.3875 68.7751 68.8760 69.4284 69.7545 69.8240 70.1762 70.7241 73.3587 74.2142 74.2932 74.3466 74.5201 74.7562 75.1514 75.3068 75.6299 686.3294 688.9924 690.7490 692.6200 694.2997 694.4753 695.5737 696.0903 696.5377 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 -0.902340 0.465694 0.468363 0.461705 0.466670 0.453908 -0.940977 0.451441 -0.920147 0.456642 0.449844 0.450257 -0.898563 0.469510 -0.906902 0.463776 -0.943238 0.453765 -0.916199 0.455756 0.457362 -0.938361 0.452514 0.453714 -0.895335 0.468071 0.463071 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 8.9023 0.5343 0.5316 0.5383 0.5333 0.5461 8.9410 0.5486 8.9201 0.5434 0.5502 0.5497 8.8986 0.5305 8.9069 0.5362 8.9432 0.5462 8.9162 0.5442 0.5426 8.9384 0.5475 0.5463 8.8953 0.5319 0.5369 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 -0.9023 0.4657 0.4684 0.4617 0.4667 0.4539 -0.9410 0.4514 -0.9201 0.4566 0.4498 0.4503 -0.8986 0.4695 -0.9069 0.4638 -0.9432 0.4538 -0.9162 0.4558 0.4574 -0.9384 0.4525 0.4537 -0.8953 0.4681 0.4631 1.6792 0.8099 0.7661 0.7762 0.8064 0.8165 1.6012 0.8252 1.6203 0.8218 0.8168 0.7920 1.6831 0.7652 1.6412 0.8071 1.6017 0.8177 1.6227 0.7766 0.8177 1.6073 0.8168 0.8167 1.6876 0.7655 0.8123 1.6792 0.8099 0.7661 0.7762 0.8064 0.8165 1.6012 0.8252 1.6203 0.8218 0.8168 0.7920 1.6831 0.7652 1.6412 0.8071 1.6017 0.8177 1.6227 0.7766 0.8177 1.6073 0.8168 0.8167 1.6876 0.7655 0.8123 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6252 0.7633 0.1250 0.1272 0.1812 0.7652 0.6417 0.1617 0.1225 0.6929 0.6697 0.7050 0.1553 0.6494 0.7649 0.1584 0.1721 0.1111 0.7625 0.1204 0.6742 0.1312 0.6910 0.7775 0.6587 0.6968 0.6899 0.1756 0.7650 0.6333 0 1 0 2 0 17 0 23 1 6 3 14 4 12 4 14 5 12 5 16 6 7 6 10 7 18 8 9 8 11 8 20 9 16 10 24 12 13 12 22 14 15 15 24 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010872560 -686.524214021286 -0.18973 -0.18664 -0.37637 -0.89402 -0.11994 -1.01396 0.61470 0.15669 0.77140 1.32847 3.37669 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.1656,-.987,-.2853;2.2348,-.0351,-.0211;3.0612,-1.2825,-.4749;-3.0264,.5191,.3072;-2.1989,-1.4705,.5391;-.7069,-1.6927,-1.2135;2.0948,1.5721,.5003;1.8307,2.0057,-.3391;-1.0437,1.2754,-1.6791;-.7249,.346,-1.7806;1.2681,1.4701,1.0034;-1.1332,1.3843,-.7269;-1.6873,-2.254,.2319;-2.2939,-3.0003,.2583;-2.836,.0398,1.12;-1.9916,.4207,1.4351;-.1232,-1.2596,-1.864;.7317,-1.1812,-1.3995;1.3074,2.6148,-1.9325;1.8321,2.0747,-2.5318;.4323,2.1651,-1.9078;.554,-1.7488,1.8537;-.225,-2.0799,1.3701;1.2173,-1.6018,1.1522;-.29,.8295,1.9522;-.288,1.1505,2.8599;.036,-.1021,2.0028; 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 610.9480098840 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 3.276e-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:2.1656,-.987,-.2853;2.2348,-.0351,-.0211;3.0612,-1.2825,-.4749;-3.0264,.5191,.3072;-2.1989,-1.4705,.5391;-.7069,-1.6927,-1.2135;2.0948,1.5721,.5003;1.8307,2.0057,-.3391;-1.0437,1.2754,-1.6791;-.7249,.346,-1.7806;1.2681,1.4701,1.0034;-1.1332,1.3843,-.7269;-1.6873,-2.254,.2319;-2.2939,-3.0003,.2583;-2.836,.0398,1.12;-1.9916,.4207,1.4351;-.1232,-1.2596,-1.864;.7317,-1.1812,-1.3995;1.3074,2.6148,-1.9325;1.8321,2.0747,-2.5318;.4323,2.1651,-1.9078;.554,-1.7488,1.8537;-.225,-2.0799,1.3701;1.2173,-1.6018,1.1522;-.29,.8295,1.9522;-.288,1.1505,2.8599;.036,-.1021,2.0028; 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 1958 GEPOL Volume 1050.1679 GEPOL Surface-area 839.7306 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.59332801 610.94800988 -1297.54133790 -2163.23353777 865.69219987 -0.07536510 -1368.85635943 682.26303142 2.00634696 45.000068467791 45.000068467791 90.000136935583 -45.096590263801 -4.021728949446 -49.118319213246 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 -530.3535 -530.2868 -530.2380 -530.2180 -530.0346 -529.9870 -529.8929 -529.8779 -529.8461 -30.5785 -30.3413 -30.2535 -30.1648 -29.9804 -29.9094 -29.7086 -29.5091 -29.4521 -16.2726 -16.2012 -16.0252 -15.9120 -15.8378 -15.7052 -15.6846 -15.6696 -15.6042 -13.5302 -12.9854 -12.7229 -12.4913 -12.3070 -12.1094 -12.0025 -11.9240 -11.2996 -10.2031 -10.1896 -10.1263 -10.1039 -9.9730 -9.8916 -9.8726 -9.7885 -9.7735 2.4966 3.9964 4.1841 4.5076 5.0024 6.0931 6.3960 6.5027 7.1274 7.9055 8.3142 8.7261 8.8503 9.1736 9.3369 9.4762 9.7460 9.9637 22.3788 22.7483 23.0968 23.1434 23.2758 23.9733 24.0155 24.0908 24.6956 24.9908 25.5525 25.6338 25.7367 25.9522 26.3720 26.7675 27.0275 27.5349 27.6859 28.0457 28.1984 28.5097 28.9690 29.5300 29.7342 30.3137 30.4698 31.1331 31.4030 32.0671 32.1679 32.4799 32.8756 33.0958 33.3144 33.9208 34.0332 34.5714 35.4533 35.7878 37.0157 37.5910 38.5170 39.1773 40.0003 46.2706 47.4770 48.0528 48.2135 48.2678 48.3461 48.3974 48.4192 48.4324 48.5479 48.5925 48.6272 48.6649 48.7338 48.8130 48.8625 48.9022 49.0027 49.0276 49.1753 49.2182 49.3646 49.4777 49.6729 50.0645 50.4972 51.3351 52.2302 53.1565 53.3839 54.0081 54.4376 54.5381 54.7956 54.9488 55.5605 67.7760 68.3890 68.7762 68.8765 69.4288 69.7546 69.8243 70.1768 70.7244 73.3597 74.2143 74.2931 74.3472 74.5209 74.7567 75.1524 75.3083 75.6305 686.3302 688.9960 690.7509 692.6203 694.3009 694.4777 695.5752 696.0932 696.5387 -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 -0.902327 0.465691 0.468357 0.461682 0.466664 0.453901 -0.940947 0.451428 -0.920081 0.456620 0.449831 0.450229 -0.898564 0.469500 -0.906893 0.463792 -0.943229 0.453760 -0.916169 0.455747 0.457340 -0.938352 0.452505 0.453713 -0.895350 0.468079 0.463073 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 8.9023 0.5343 0.5316 0.5383 0.5333 0.5461 8.9409 0.5486 8.9201 0.5434 0.5502 0.5498 8.8986 0.5305 8.9069 0.5362 8.9432 0.5462 8.9162 0.5443 0.5427 8.9384 0.5475 0.5463 8.8953 0.5319 0.5369 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 -0.9023 0.4657 0.4684 0.4617 0.4667 0.4539 -0.9409 0.4514 -0.9201 0.4566 0.4498 0.4502 -0.8986 0.4695 -0.9069 0.4638 -0.9432 0.4538 -0.9162 0.4557 0.4573 -0.9384 0.4525 0.4537 -0.8953 0.4681 0.4631 1.6793 0.8099 0.7661 0.7762 0.8064 0.8165 1.6012 0.8252 1.6204 0.8218 0.8168 0.7920 1.6831 0.7652 1.6413 0.8071 1.6018 0.8177 1.6227 0.7767 0.8178 1.6073 0.8168 0.8167 1.6876 0.7655 0.8123 1.6793 0.8099 0.7661 0.7762 0.8064 0.8165 1.6012 0.8252 1.6204 0.8218 0.8168 0.7920 1.6831 0.7652 1.6413 0.8071 1.6018 0.8177 1.6227 0.7767 0.8178 1.6073 0.8168 0.8167 1.6876 0.7655 0.8123 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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