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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.0492,.6088,-1.6309;1.0616,.989,-.7299;.2178,.101,-1.6683;-1.3329,-1.1556,-.5619;-2.1051,.8185,-1.343;1.1481,1.456,1.068;.1984,1.5064,1.2808;-1.2103,-1.4648,1.1233;-.2417,-1.5155,1.2514;1.3995,.5599,1.3428;-1.4417,-.5649,1.4137;-1.3685,-.8158,-1.489;-1.6473,-1.552,-2.0421;-2.2945,1.746,-1.0995;-1.508,2.222,-1.3852;-1.6195,1.3182,1.5206;-2.1562,1.829,2.1341;-1.9442,1.543,.6211;2.6962,-1.4767,-1.0339;2.15,-.7159,-1.34;3.5729,-1.1055,-.8966;1.5462,-1.395,1.4229;2.0056,-1.9635,2.0476;2.0014,-1.517,.5579; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 499.2651012077 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 3.429e-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 0.021 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.0492,.6088,-1.6309;1.0616,.989,-.7299;.2178,.101,-1.6683;-1.3329,-1.1556,-.5619;-2.1051,.8185,-1.343;1.1481,1.456,1.068;.1984,1.5064,1.2808;-1.2103,-1.4648,1.1233;-.2417,-1.5155,1.2514;1.3995,.5599,1.3428;-1.4417,-.5649,1.4137;-1.3685,-.8158,-1.489;-1.6473,-1.552,-2.0421;-2.2945,1.746,-1.0995;-1.508,2.222,-1.3852;-1.6195,1.3182,1.5206;-2.1562,1.829,2.1341;-1.9442,1.543,.6211;2.6962,-1.4767,-1.0339;2.15,-.7159,-1.34;3.5729,-1.1055,-.8966;1.5462,-1.395,1.4229;2.0056,-1.9635,2.0476;2.0014,-1.517,.5579; 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 1721 GEPOL Volume 932.2151 GEPOL Surface-area 740.7932 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -610.30213956 499.26510121 -1109.56724077 -1835.97869349 726.41145272 -0.06188449 -1216.75970000 606.45756044 2.00633940 39.999936516335 39.999936516335 79.999873032670 -40.086629408850 -3.574096592106 -43.660726000956 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2855 -530.2760 -530.2302 -530.1734 -530.0580 -529.8909 -529.8497 -529.8446 -30.5501 -30.3405 -30.1997 -30.0241 -29.9553 -29.7986 -29.5610 -29.4585 -16.3221 -16.1943 -16.0874 -15.8215 -15.7809 -15.7149 -15.6631 -15.5256 -13.4783 -13.1338 -12.5028 -12.4643 -12.1002 -11.9824 -11.7863 -11.2984 -10.2098 -10.1866 -10.1515 -10.0677 -9.9791 -9.8702 -9.8257 -9.7350 2.7676 3.9955 4.4600 4.8864 5.2012 6.0139 6.5267 7.0808 7.9544 8.2145 8.6671 8.9240 9.2793 9.4280 9.4987 9.7353 22.5530 22.8101 23.0053 23.2259 23.7122 24.2266 24.3648 24.6220 25.0778 25.1485 25.5639 25.9230 26.2397 26.8048 27.0154 27.3459 27.5624 28.1533 28.2957 28.8528 29.4145 29.5688 29.9854 30.4533 31.0875 31.2959 31.8393 32.0099 32.7716 32.9223 33.1677 33.6568 33.9952 34.4617 35.0033 36.8733 37.2914 37.5278 39.4429 39.7713 46.1215 47.1155 48.1575 48.1805 48.3099 48.3910 48.4422 48.4539 48.5699 48.6275 48.6672 48.6839 48.7001 48.7907 48.8498 48.9435 49.0532 49.2252 49.2776 49.3626 49.5858 50.0871 50.3801 51.9573 52.9395 53.3755 53.7029 54.1769 54.3497 54.5532 55.1708 55.8613 67.4824 68.1819 68.8243 68.9437 69.4634 69.7570 70.0977 70.6994 73.4804 73.9265 74.0116 74.2008 74.6176 74.7098 75.1141 75.3343 686.8446 688.5441 691.1791 693.4441 694.2722 694.6256 695.6155 696.3943 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.943322 0.442617 0.454118 0.465459 0.464181 -0.936061 0.451349 -0.939727 0.456537 0.446449 0.452066 -0.902590 0.470277 -0.906502 0.457886 -0.897750 0.469391 0.464312 -0.914652 0.457298 0.458532 -0.901440 0.467477 0.464094 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9433 0.5574 0.5459 0.5345 0.5358 8.9361 0.5487 8.9397 0.5435 0.5536 0.5479 8.9026 0.5297 8.9065 0.5421 8.8977 0.5306 0.5357 8.9147 0.5427 0.5415 8.9014 0.5325 0.5359 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9433 0.4426 0.4541 0.4655 0.4642 -0.9361 0.4513 -0.9397 0.4565 0.4464 0.4521 -0.9026 0.4703 -0.9065 0.4579 -0.8977 0.4694 0.4643 -0.9147 0.4573 0.4585 -0.9014 0.4675 0.4641 1.5972 0.8322 0.8169 0.8099 0.8066 1.5990 0.8199 1.6058 0.8161 0.8187 0.8151 1.6787 0.7648 1.6394 0.7779 1.6811 0.7654 0.8082 1.6266 0.8182 0.7743 1.6737 0.7667 0.8102 1.5972 0.8322 0.8169 0.8099 0.8066 1.5990 0.8199 1.6058 0.8161 0.8187 0.8151 1.6787 0.7648 1.6394 0.7779 1.6811 0.7654 0.8082 1.6266 0.8182 0.7743 1.6737 0.7667 0.8102 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6870 0.6918 0.1642 0.1444 0.1211 0.1754 0.6315 0.1268 0.6787 0.6964 0.7174 0.1230 0.6830 0.7034 0.1322 0.1003 0.1118 0.7614 0.7713 0.1575 0.7628 0.6487 0.6546 0.7753 0.1657 0.7644 0.6417 0 1 0 2 0 19 1 5 2 11 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 21 9 21 10 15 11 12 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009323262 -610.240430376849 0.27977 -0.19063 0.08914 -0.39498 -0.08017 -0.47515 0.76549 0.03337 0.79886 0.93375 2.37341 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.0503,.6106,-1.631;1.0633,.9894,-.7295;.2181,.1037,-1.6666;-1.3294,-1.1577,-.5622;-2.0996,.8178,-1.346;1.149,1.4524,1.0663;.2001,1.505,1.2827;-1.2114,-1.465,1.1211;-.2434,-1.5176,1.2526;1.3987,.5566,1.3433;-1.4412,-.5654,1.4129;-1.3658,-.8168,-1.4891;-1.6473,-1.5514,-2.0428;-2.2978,1.7424,-1.0972;-1.517,2.2268,-1.3855;-1.6173,1.3173,1.5189;-2.1508,1.8301,2.1337;-1.9425,1.5443,.6196;2.6917,-1.4761,-1.0329;2.1483,-.7137,-1.3401;3.5697,-1.107,-.8955;1.5435,-1.3955,1.4225;2.0087,-1.9558,2.051;1.9992,-1.5188,.5577; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 499.4862020809 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 3.423e-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 0.009 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.0503,.6106,-1.631;1.0633,.9894,-.7295;.2181,.1037,-1.6666;-1.3294,-1.1577,-.5622;-2.0996,.8178,-1.346;1.149,1.4524,1.0663;.2001,1.505,1.2827;-1.2114,-1.465,1.1211;-.2434,-1.5176,1.2526;1.3987,.5566,1.3433;-1.4412,-.5654,1.4129;-1.3658,-.8168,-1.4891;-1.6473,-1.5514,-2.0428;-2.2978,1.7424,-1.0972;-1.517,2.2268,-1.3855;-1.6173,1.3173,1.5189;-2.1508,1.8301,2.1337;-1.9425,1.5443,.6196;2.6917,-1.4761,-1.0329;2.1483,-.7137,-1.3401;3.5697,-1.107,-.8955;1.5435,-1.3955,1.4225;2.0087,-1.9558,2.051;1.9992,-1.5188,.5577; 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 1720 GEPOL Volume 932.0235 GEPOL Surface-area 740.4155 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30223737 499.48620208 -1109.78843945 -1836.43778282 726.64934338 -0.06179833 -1216.75869152 606.45645415 2.00634140 39.999936550530 39.999936550530 79.999873101059 -40.086668196522 -3.574261653116 -43.660929849638 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2786 -530.2726 -530.2276 -530.1702 -530.0547 -529.8913 -529.8479 -529.8438 -30.5491 -30.3382 -30.1961 -30.0241 -29.9528 -29.7967 -29.5602 -29.4561 -16.3188 -16.1909 -16.0842 -15.8162 -15.7762 -15.7133 -15.6607 -15.5221 -13.4810 -13.1347 -12.5046 -12.4666 -12.1002 -11.9816 -11.7905 -11.2950 -10.2084 -10.1841 -10.1490 -10.0654 -9.9764 -9.8712 -9.8237 -9.7328 2.7732 3.9972 4.4624 4.8889 5.2010 6.0165 6.5309 7.0867 7.9587 8.2234 8.6746 8.9307 9.2928 9.4392 9.5043 9.7419 22.5464 22.7958 23.0069 23.2085 23.7068 24.2284 24.3524 24.6157 25.0689 25.1424 25.5587 25.9284 26.2357 26.8089 27.0208 27.3446 27.5591 28.1592 28.3030 28.8582 29.4207 29.5772 30.0010 30.4738 31.1029 31.3115 31.8557 32.0134 32.7864 32.9104 33.1668 33.6562 33.9649 34.4775 35.0105 36.8854 37.2861 37.5235 39.4353 39.7560 46.1288 47.1165 48.1594 48.1849 48.3098 48.3942 48.4451 48.4542 48.5680 48.6283 48.6679 48.6815 48.7042 48.7956 48.8485 48.9460 49.0523 49.2277 49.2720 49.3557 49.5795 50.0919 50.3777 51.9476 52.9433 53.3714 53.7036 54.1680 54.3662 54.5423 55.1658 55.8634 67.5157 68.1862 68.8380 68.9595 69.4850 69.7800 70.1094 70.7273 73.4435 73.9119 74.0392 74.2108 74.6406 74.7402 75.1529 75.3413 686.8528 688.5509 691.1982 693.4665 694.2885 694.6360 695.6407 696.4157 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.943505 0.442704 0.454079 0.465608 0.464239 -0.936236 0.451316 -0.939695 0.456679 0.446401 0.452108 -0.902802 0.470243 -0.906369 0.457977 -0.897880 0.469267 0.464420 -0.914658 0.457310 0.458503 -0.901386 0.467449 0.464228 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9435 0.5573 0.5459 0.5344 0.5358 8.9362 0.5487 8.9397 0.5433 0.5536 0.5479 8.9028 0.5298 8.9064 0.5420 8.8979 0.5307 0.5356 8.9147 0.5427 0.5415 8.9014 0.5326 0.5358 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9435 0.4427 0.4541 0.4656 0.4642 -0.9362 0.4513 -0.9397 0.4567 0.4464 0.4521 -0.9028 0.4702 -0.9064 0.4580 -0.8979 0.4693 0.4644 -0.9147 0.4573 0.4585 -0.9014 0.4674 0.4642 1.5972 0.8322 0.8169 0.8097 0.8065 1.5990 0.8199 1.6060 0.8159 0.8189 0.8151 1.6783 0.7648 1.6398 0.7777 1.6810 0.7655 0.8081 1.6266 0.8182 0.7743 1.6740 0.7668 0.8100 1.5972 0.8322 0.8169 0.8097 0.8065 1.5990 0.8199 1.6060 0.8159 0.8189 0.8151 1.6783 0.7648 1.6398 0.7777 1.6810 0.7655 0.8081 1.6266 0.8182 0.7743 1.6740 0.7668 0.8100 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6866 0.6919 0.1646 0.1449 0.1210 0.1758 0.6309 0.1270 0.6784 0.6963 0.7169 0.1232 0.6829 0.7033 0.1323 0.1009 0.1119 0.7614 0.7714 0.1581 0.7629 0.6480 0.6542 0.7753 0.1660 0.7644 0.6412 0 1 0 2 0 19 1 5 2 11 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 21 9 21 10 15 11 12 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009327998 -610.240429165546 0.29154 -0.19161 0.09993 -0.37637 -0.08053 -0.45690 0.77232 0.03316 0.80549 0.93142 2.36749 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.0534,.6158,-1.6292;1.0655,.991,-.7261;.2206,.1095,-1.6647;-1.3275,-1.158,-.5614;-2.1003,.8146,-1.34;1.153,1.4475,1.0669;.2031,1.5011,1.28;-1.212,-1.4666,1.1175;-.2444,-1.5196,1.251;1.3979,.5494,1.3409;-1.4404,-.5664,1.4091;-1.36,-.816,-1.4887;-1.6436,-1.5481,-2.0444;-2.3031,1.7399,-1.0949;-1.5248,2.226,-1.388;-1.611,1.3173,1.5144;-2.1412,1.8317,2.1307;-1.9421,1.5403,.6152;2.6833,-1.4758,-1.0298;2.141,-.7129,-1.3385;3.562,-1.1068,-.8943;1.5405,-1.3939,1.4244;2.0119,-1.9464,2.0554;1.995,-1.5181,.5585; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 499.8806993776 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 3.409e-02 Time for diagonalization 0.005 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 0.014 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.0534,.6158,-1.6292;1.0655,.991,-.7261;.2206,.1095,-1.6647;-1.3275,-1.158,-.5614;-2.1003,.8146,-1.34;1.153,1.4475,1.0669;.2031,1.5011,1.28;-1.212,-1.4666,1.1175;-.2444,-1.5196,1.251;1.3979,.5494,1.3409;-1.4404,-.5664,1.4091;-1.36,-.816,-1.4887;-1.6436,-1.5481,-2.0444;-2.3031,1.7399,-1.0949;-1.5248,2.226,-1.388;-1.611,1.3173,1.5144;-2.1412,1.8317,2.1307;-1.9421,1.5403,.6152;2.6833,-1.4758,-1.0298;2.141,-.7129,-1.3385;3.562,-1.1068,-.8943;1.5405,-1.3939,1.4244;2.0119,-1.9464,2.0554;1.995,-1.5181,.5585; 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 1719 GEPOL Volume 931.5705 GEPOL Surface-area 739.5994 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30247078 499.88069938 -1110.18317015 -1837.21793688 727.03476673 -0.06187676 -1216.75616744 606.45369666 2.00634636 39.999938870192 39.999938870192 79.999877740384 -40.086345897653 -3.574517933856 -43.660863831509 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2762 -530.2688 -530.2301 -530.1780 -530.0564 -529.8962 -529.8435 -529.8377 -30.5505 -30.3394 -30.1908 -30.0268 -29.9511 -29.7927 -29.5597 -29.4501 -16.3199 -16.1907 -16.0799 -15.8117 -15.7719 -15.7088 -15.6538 -15.5153 -13.4883 -13.1390 -12.5088 -12.4730 -12.1055 -11.9848 -11.7898 -11.2945 -10.2060 -10.1822 -10.1483 -10.0666 -9.9757 -9.8729 -9.8193 -9.7297 2.7768 3.9986 4.4669 4.8921 5.2021 6.0269 6.5339 7.1049 7.9600 8.2367 8.6876 8.9441 9.3067 9.4555 9.5165 9.7497 22.5326 22.7948 22.9914 23.1909 23.7071 24.2316 24.3316 24.6060 25.0507 25.1388 25.5425 25.9381 26.2354 26.8164 27.0189 27.3407 27.5568 28.1689 28.3133 28.8634 29.4299 29.5862 30.0319 30.4892 31.1243 31.3463 31.8773 32.0313 32.8165 32.9042 33.1648 33.6732 33.9753 34.5015 35.0163 36.9222 37.2988 37.5507 39.4494 39.7550 46.1407 47.1276 48.1559 48.1884 48.3066 48.3940 48.4444 48.4553 48.5652 48.6293 48.6674 48.6814 48.7065 48.7960 48.8513 48.9502 49.0534 49.2343 49.2705 49.3560 49.5811 50.0855 50.3581 51.9397 52.9400 53.3669 53.6999 54.1617 54.3896 54.5301 55.1477 55.8653 67.5178 68.2245 68.8726 68.9868 69.5147 69.8100 70.1136 70.7566 73.4836 73.9164 74.0388 74.2559 74.6765 74.7637 75.1544 75.3603 686.8584 688.5676 691.2379 693.5089 694.3424 694.6551 695.6784 696.4567 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 O H H H H O H O H H H O H O H O H H O H H O H H -0.943609 0.442682 0.454060 0.465804 0.464281 -0.936894 0.451255 -0.939444 0.456891 0.446322 0.452139 -0.903028 0.470182 -0.906238 0.458115 -0.898145 0.469198 0.464581 -0.914685 0.457332 0.458499 -0.901433 0.467551 0.464582 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9436 0.5573 0.5459 0.5342 0.5357 8.9369 0.5487 8.9394 0.5431 0.5537 0.5479 8.9030 0.5298 8.9062 0.5419 8.8981 0.5308 0.5354 8.9147 0.5427 0.5415 8.9014 0.5324 0.5354 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9436 0.4427 0.4541 0.4658 0.4643 -0.9369 0.4513 -0.9394 0.4569 0.4463 0.4521 -0.9030 0.4702 -0.9062 0.4581 -0.8981 0.4692 0.4646 -0.9147 0.4573 0.4585 -0.9014 0.4676 0.4646 1.5973 0.8324 0.8169 0.8095 0.8065 1.5986 0.8201 1.6066 0.8157 0.8194 0.8151 1.6781 0.7649 1.6403 0.7775 1.6809 0.7655 0.8080 1.6268 0.8183 0.7743 1.6746 0.7667 0.8096 1.5973 0.8324 0.8169 0.8095 0.8065 1.5986 0.8201 1.6066 0.8157 0.8194 0.8151 1.6781 0.7649 1.6403 0.7775 1.6809 0.7655 0.8080 1.6268 0.8183 0.7743 1.6746 0.7667 0.8096 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6859 0.6919 0.1655 0.1458 0.1210 0.1766 0.6300 0.1276 0.6778 0.6957 0.7158 0.1239 0.6827 0.7032 0.1323 0.1025 0.1120 0.7614 0.7714 0.1591 0.7629 0.6469 0.6534 0.7753 0.1668 0.7643 0.6401 0 1 0 2 0 19 1 5 2 11 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 21 9 21 10 15 11 12 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009344345 -610.240454374140 0.28676 -0.19281 0.09394 -0.37412 -0.08297 -0.45709 0.76749 0.03228 0.79978 0.92596 2.35361 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.0555,.6221,-1.6288;1.0693,.9952,-.7242;.2219,.117,-1.6629;-1.3199,-1.158,-.5613;-2.1035,.8097,-1.3399;1.1561,1.4407,1.0656;.2059,1.4941,1.2793;-1.2129,-1.4692,1.1128;-.2456,-1.5222,1.2504;1.4002,.5415,1.3392;-1.4418,-.5693,1.4051;-1.3549,-.8137,-1.4883;-1.6387,-1.5444,-2.0458;-2.3101,1.7333,-1.0905;-1.5374,2.2247,-1.3898;-1.6043,1.3148,1.51;-2.1302,1.8323,2.1273;-1.9322,1.5437,.6105;2.6718,-1.476,-1.0266;2.1333,-.7091,-1.3338;3.5522,-1.1111,-.8917;1.5374,-1.3901,1.4273;2.0138,-1.9363,2.0598;1.991,-1.5145,.5602; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 500.4267881604 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 3.393e-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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.0555,.6221,-1.6288;1.0693,.9952,-.7242;.2219,.117,-1.6629;-1.3199,-1.158,-.5613;-2.1035,.8097,-1.3399;1.1561,1.4407,1.0656;.2059,1.4941,1.2793;-1.2129,-1.4692,1.1128;-.2456,-1.5222,1.2504;1.4002,.5415,1.3392;-1.4418,-.5693,1.4051;-1.3549,-.8137,-1.4883;-1.6387,-1.5444,-2.0458;-2.3101,1.7333,-1.0905;-1.5374,2.2247,-1.3898;-1.6043,1.3148,1.51;-2.1302,1.8323,2.1273;-1.9322,1.5437,.6105;2.6718,-1.476,-1.0266;2.1333,-.7091,-1.3338;3.5522,-1.1111,-.8917;1.5374,-1.3901,1.4273;2.0138,-1.9363,2.0598;1.991,-1.5145,.5602; 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 1720 GEPOL Volume 930.9383 GEPOL Surface-area 738.6691 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30276002 500.42678816 -1110.72954818 -1838.31394523 727.58439705 -0.06189799 -1216.75703300 606.45427298 2.00634588 39.999941506746 39.999941506746 79.999883013492 -40.086445295758 -3.574905872746 -43.661351168504 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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-16.1952 -16.0795 -15.8119 -15.7674 -15.7083 -15.6489 -15.5073 -13.4965 -13.1431 -12.5110 -12.4780 -12.1094 -11.9888 -11.7887 -11.2895 -10.2055 -10.1772 -10.1460 -10.0681 -9.9749 -9.8742 -9.8141 -9.7250 2.7853 4.0033 4.4734 4.8982 5.2060 6.0387 6.5369 7.1242 7.9733 8.2496 8.7069 8.9569 9.3245 9.4818 9.5321 9.7568 22.5184 22.7753 22.9879 23.1664 23.7033 24.2317 24.3135 24.5923 25.0360 25.1312 25.5286 25.9426 26.2263 26.8257 27.0177 27.3407 27.5535 28.1763 28.3278 28.8705 29.4380 29.6065 30.0646 30.5208 31.1508 31.3819 31.9082 32.0607 32.8390 32.9003 33.1675 33.6872 33.9657 34.5252 35.0436 36.9675 37.3205 37.5705 39.4504 39.7522 46.1636 47.1403 48.1549 48.1942 48.3040 48.3945 48.4411 48.4586 48.5649 48.6263 48.6678 48.6802 48.7091 48.7966 48.8511 48.9551 49.0544 49.2445 49.2714 49.3543 49.5820 50.0771 50.3405 51.9265 52.9265 53.3563 53.6874 54.1565 54.3978 54.5107 55.1188 55.8606 67.5370 68.2731 68.9132 69.0179 69.5671 69.8460 70.1105 70.8024 73.4490 73.9325 74.1213 74.3032 74.7041 74.8217 75.2023 75.3612 686.8677 688.5846 691.2723 693.5642 694.4065 694.6825 695.7252 696.5064 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.943937 0.442857 0.454014 0.465982 0.464421 -0.937816 0.451239 -0.939182 0.457134 0.446426 0.452249 -0.903286 0.470114 -0.906132 0.458313 -0.898532 0.469102 0.464830 -0.914713 0.457303 0.458482 -0.901485 0.467671 0.464948 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9439 0.5571 0.5460 0.5340 0.5356 8.9378 0.5488 8.9392 0.5429 0.5536 0.5478 8.9033 0.5299 8.9061 0.5417 8.8985 0.5309 0.5352 8.9147 0.5427 0.5415 8.9015 0.5323 0.5351 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9439 0.4429 0.4540 0.4660 0.4644 -0.9378 0.4512 -0.9392 0.4571 0.4464 0.4522 -0.9033 0.4701 -0.9061 0.4583 -0.8985 0.4691 0.4648 -0.9147 0.4573 0.4585 -0.9015 0.4677 0.4649 1.5973 0.8324 0.8169 0.8093 0.8064 1.5981 0.8202 1.6074 0.8154 0.8197 0.8150 1.6779 0.7649 1.6409 0.7772 1.6806 0.7656 0.8078 1.6270 0.8184 0.7742 1.6753 0.7667 0.8092 1.5973 0.8324 0.8169 0.8093 0.8064 1.5981 0.8202 1.6074 0.8154 0.8197 0.8150 1.6779 0.7649 1.6409 0.7772 1.6806 0.7656 0.8078 1.6270 0.8184 0.7742 1.6753 0.7667 0.8092 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.6847 0.6918 0.1666 0.1470 0.1210 0.1776 0.6287 0.1283 0.6771 0.6950 0.7142 0.1248 0.6824 0.7031 0.1323 0.1045 0.1120 0.7614 0.7713 0.1604 0.7629 0.6454 0.6524 0.7753 0.1678 0.7641 0.6386 0 1 0 2 0 19 1 5 2 11 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 21 9 21 10 15 11 12 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009363512 -610.240474318835 0.30052 -0.19489 0.10562 -0.35841 -0.08669 -0.44510 0.76541 0.03230 0.79771 0.91957 2.33737 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 O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 2 1 2 2 1 2 2 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.0555,.6221,-1.6288;1.0693,.9952,-.7242;.2219,.117,-1.6629;-1.3199,-1.158,-.5613;-2.1035,.8097,-1.3399;1.1561,1.4407,1.0656;.2059,1.4941,1.2793;-1.2129,-1.4692,1.1128;-.2456,-1.5222,1.2504;1.4002,.5415,1.3392;-1.4418,-.5693,1.4051;-1.3549,-.8137,-1.4883;-1.6387,-1.5444,-2.0458;-2.3101,1.7333,-1.0905;-1.5374,2.2247,-1.3898;-1.6043,1.3148,1.51;-2.1302,1.8323,2.1273;-1.9322,1.5437,.6105;2.6718,-1.476,-1.0266;2.1333,-.7091,-1.3338;3.5522,-1.1111,-.8917;1.5374,-1.3901,1.4273;2.0138,-1.9363,2.0598;1.991,-1.5145,.5602; 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 568 RIJ-ON(X) (HFX calculated with O(N)) on functions 568 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 80 Dim 152 ENuc 500.4267881604 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 3.393e-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 0.009 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" 127.99519999999998 AuxInfo=1/0/N:1;12;14;6;8;16;19;22/rA:24nOHHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;;;;s6;;s8;s6;s8;s4;s12;s5;s14;;s16;s16;;s19;s19;;s22;s22;/rC:1.0555,.6221,-1.6288;1.0693,.9952,-.7242;.2219,.117,-1.6629;-1.3199,-1.158,-.5613;-2.1035,.8097,-1.3399;1.1561,1.4407,1.0656;.2059,1.4941,1.2793;-1.2129,-1.4692,1.1128;-.2456,-1.5222,1.2504;1.4002,.5415,1.3392;-1.4418,-.5693,1.4051;-1.3549,-.8137,-1.4883;-1.6387,-1.5444,-2.0458;-2.3101,1.7333,-1.0905;-1.5374,2.2247,-1.3898;-1.6043,1.3148,1.51;-2.1302,1.8323,2.1273;-1.9322,1.5437,.6105;2.6718,-1.476,-1.0266;2.1333,-.7091,-1.3338;3.5522,-1.1111,-.8917;1.5374,-1.3901,1.4273;2.0138,-1.9363,2.0598;1.991,-1.5145,.5602; 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 1720 GEPOL Volume 930.9383 GEPOL Surface-area 738.6691 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -610.30277131 500.42678816 -1110.72955947 -1838.31502910 727.58546962 -0.06189990 -1216.75822380 606.45545249 2.00634394 39.999941507791 39.999941507791 79.999883015583 -40.086473901422 -3.574907426061 -43.661381327483 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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-16.1959 -16.0803 -15.8129 -15.7683 -15.7094 -15.6499 -15.5079 -13.4971 -13.1440 -12.5115 -12.4791 -12.1101 -11.9896 -11.7893 -11.2902 -10.2057 -10.1777 -10.1461 -10.0687 -9.9757 -9.8751 -9.8145 -9.7255 2.7848 4.0030 4.4731 4.8978 5.2059 6.0382 6.5365 7.1237 7.9727 8.2489 8.7061 8.9563 9.3236 9.4811 9.5313 9.7559 22.5179 22.7748 22.9876 23.1657 23.7029 24.2311 24.3130 24.5917 25.0352 25.1304 25.5279 25.9420 26.2258 26.8250 27.0172 27.3400 27.5527 28.1756 28.3272 28.8700 29.4374 29.6059 30.0641 30.5201 31.1502 31.3813 31.9075 32.0599 32.8383 32.8998 33.1670 33.6868 33.9650 34.5244 35.0431 36.9669 37.3199 37.5698 39.4496 39.7515 46.1629 47.1397 48.1541 48.1937 48.3033 48.3940 48.4404 48.4580 48.5640 48.6257 48.6670 48.6797 48.7086 48.7958 48.8505 48.9545 49.0534 49.2438 49.2705 49.3537 49.5814 50.0764 50.3399 51.9257 52.9260 53.3556 53.6865 54.1557 54.3978 54.5101 55.1180 55.8603 67.5362 68.2725 68.9126 69.0173 69.5667 69.8453 70.1098 70.8018 73.4481 73.9318 74.1208 74.3028 74.7031 74.8209 75.2013 75.3602 686.8665 688.5828 691.2711 693.5628 694.4051 694.6813 695.7232 696.5043 -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 O H H H H O H O H H H O H O H O H H O H H O H H -0.944006 0.442892 0.454041 0.465999 0.464432 -0.937906 0.451256 -0.939181 0.457151 0.446448 0.452263 -0.903320 0.470130 -0.906148 0.458336 -0.898557 0.469107 0.464836 -0.914749 0.457311 0.458503 -0.901492 0.467691 0.464963 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 O H H H H O H O H H H O H O H O H H O H H O H H 8.9440 0.5571 0.5460 0.5340 0.5356 8.9379 0.5487 8.9392 0.5428 0.5536 0.5477 8.9033 0.5299 8.9061 0.5417 8.8986 0.5309 0.5352 8.9147 0.5427 0.5415 8.9015 0.5323 0.5350 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9440 0.4429 0.4540 0.4660 0.4644 -0.9379 0.4513 -0.9392 0.4572 0.4464 0.4523 -0.9033 0.4701 -0.9061 0.4583 -0.8986 0.4691 0.4648 -0.9147 0.4573 0.4585 -0.9015 0.4677 0.4650 1.5972 0.8323 0.8169 0.8093 0.8064 1.5980 0.8202 1.6074 0.8154 0.8197 0.8150 1.6779 0.7649 1.6409 0.7772 1.6806 0.7656 0.8078 1.6270 0.8184 0.7742 1.6753 0.7666 0.8092 1.5972 0.8323 0.8169 0.8093 0.8064 1.5980 0.8202 1.6074 0.8154 0.8197 0.8150 1.6779 0.7649 1.6409 0.7772 1.6806 0.7656 0.8078 1.6270 0.8184 0.7742 1.6753 0.7666 0.8092 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6846 0.6918 0.1667 0.1471 0.1210 0.1776 0.6287 0.1284 0.6770 0.6949 0.7141 0.1249 0.6824 0.7031 0.1323 0.1046 0.1120 0.7614 0.7712 0.1604 0.7629 0.6453 0.6523 0.7753 0.1678 0.7641 0.6386 0 1 0 2 0 19 1 5 2 11 3 7 3 11 4 11 4 13 5 6 5 9 6 15 7 8 7 10 8 21 9 21 10 15 11 12 13 14 13 17 15 16 15 17 18 19 18 20 18 23 21 22 21 23 -0.009363512 -610.240485617389 0.30052 -0.19498 0.10553 -0.35841 -0.08695 -0.44536 0.76541 0.03241 0.79781 0.91978 2.33789