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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.6987,-1.6249,-1.9565;.9871,-1.5926,-2.8734;-.1322,-1.1071,-1.9402;1.4448,1.0464,-.6428;-2.2483,-.9519,.7754;-1.779,-1.793,.7862;-.0981,2.0862,-.5066;-.2805,1.8273,.4118;-1.6753,-.347,1.2992;-.6501,1.4736,-1.0248;2.1375,.3572,-.6511;1.7097,-.3908,-1.1162;-1.5353,-.051,-1.6504;-1.8854,-.3969,-.7926;-2.2742,-.0616,-2.2661;1.8686,-.3303,1.9371;2.0373,-.1166,.9861;1.7368,-1.2838,1.9537;-.5663,.7707,2.0067;-.7682,1.0929,2.8904;.3269,.3467,2.0633; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 391.7203574089 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 3.154e-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 0.005 sec Total time needed 0.011 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.6987,-1.6249,-1.9565;.9871,-1.5926,-2.8734;-.1322,-1.1071,-1.9402;1.4448,1.0464,-.6428;-2.2483,-.9519,.7754;-1.779,-1.793,.7862;-.0981,2.0862,-.5066;-.2805,1.8273,.4118;-1.6753,-.347,1.2992;-.6501,1.4736,-1.0248;2.1375,.3572,-.6511;1.7097,-.3908,-1.1162;-1.5353,-.051,-1.6504;-1.8854,-.3969,-.7926;-2.2742,-.0616,-2.2661;1.8686,-.3303,1.9371;2.0373,-.1166,.9861;1.7368,-1.2838,1.9537;-.5663,.7707,2.0067;-.7682,1.0929,2.8904;.3269,.3467,2.0633; 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 1543 GEPOL Volume 820.1525 GEPOL Surface-area 663.7339 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01054599 391.72035741 -925.73090340 -1516.31226943 590.58136603 -0.06294529 -1064.68203274 530.67148674 2.00629214 34.999950566615 34.999950566615 69.999901133231 -35.079231817734 -3.127369065640 -38.206600883374 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2829 -530.2754 -530.1289 -530.0423 -530.0384 -529.8436 -529.7773 -30.5485 -30.3010 -30.1567 -29.8663 -29.8179 -29.7382 -29.3725 -16.2281 -16.1870 -15.9487 -15.8134 -15.7688 -15.5849 -15.5295 -13.2911 -12.7521 -12.6077 -12.3749 -12.0931 -11.9690 -11.4344 -10.1746 -10.1524 -10.0237 -9.9974 -9.9000 -9.7997 -9.6893 2.9620 4.2052 4.6959 4.9916 5.2566 5.9178 7.2147 8.0355 8.2501 8.8472 9.1628 9.2599 9.3291 10.1158 22.4969 22.6999 22.8284 23.4141 23.8632 24.1868 24.9233 25.0954 25.4861 25.7450 26.1559 26.4417 26.8633 27.2369 27.7266 27.9999 28.2254 28.7299 29.4174 29.9302 30.2655 30.8512 31.5403 31.8487 32.0578 32.5462 32.9520 33.3452 33.3983 34.4558 35.0848 35.3428 38.0227 39.2479 39.6951 45.6679 47.9988 48.1480 48.2170 48.2756 48.3297 48.4660 48.4972 48.5652 48.6157 48.7804 48.8274 48.9025 48.9713 49.0563 49.1608 49.2824 49.4412 49.6269 50.2445 51.1571 51.8627 52.9876 53.4579 53.7465 53.9515 54.7438 55.9727 68.0059 68.5925 68.7547 68.9386 69.7757 70.1349 70.3315 73.8665 74.0690 74.3465 74.5971 75.1115 75.3050 75.6322 685.9136 691.0205 691.7304 693.4256 694.9672 695.3763 696.4759 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.914147 0.458524 0.459686 0.441838 -0.912692 0.459762 -0.934909 0.447514 0.466335 0.450325 -0.945349 0.447773 -0.899948 0.469140 0.469135 -0.917087 0.460079 0.458633 -0.902269 0.468970 0.468686 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9141 0.5415 0.5403 0.5582 8.9127 0.5402 8.9349 0.5525 0.5337 0.5497 8.9453 0.5522 8.8999 0.5309 0.5309 8.9171 0.5399 0.5414 8.9023 0.5310 0.5313 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9141 0.4585 0.4597 0.4418 -0.9127 0.4598 -0.9349 0.4475 0.4663 0.4503 -0.9453 0.4478 -0.8999 0.4691 0.4691 -0.9171 0.4601 0.4586 -0.9023 0.4690 0.4687 1.6232 0.7743 0.8124 0.8318 1.6338 0.7729 1.6012 0.8187 0.8068 0.8186 1.5942 0.8271 1.6839 0.8040 0.7655 1.6261 0.8166 0.7741 1.6801 0.7653 0.8063 1.6232 0.7743 0.8124 0.8318 1.6338 0.7729 1.6012 0.8187 0.8068 0.8186 1.5942 0.8271 1.6839 0.8040 0.7655 1.6261 0.8166 0.7741 1.6801 0.7653 0.8063 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7758 0.6726 0.1473 0.1371 0.1424 0.6901 0.7734 0.6583 0.1715 0.7140 0.7034 0.1049 0.1478 0.1153 0.6802 0.1746 0.6300 0.7630 0.6426 0.7747 0.1765 0.7629 0.6260 0 1 0 2 0 11 2 12 3 6 3 10 4 5 4 8 4 13 6 7 6 9 7 18 8 18 9 12 10 11 10 16 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007437910 -533.958450569804 -1.42797 -0.29461 -1.72258 -1.51023 -0.14833 -1.65855 -0.14550 0.10321 -0.04230 2.39162 6.07902 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.7033,-1.6288,-1.9601;.9852,-1.5833,-2.8787;-.1331,-1.1197,-1.9324;1.4427,1.0457,-.6439;-2.2483,-.9539,.7736;-1.7895,-1.7999,.7963;-.0975,2.0882,-.5045;-.2784,1.8296,.4142;-1.6737,-.3513,1.2981;-.6481,1.4727,-1.0203;2.1368,.3578,-.6527;1.709,-.3896,-1.1195;-1.5296,-.0539,-1.6521;-1.8831,-.3917,-.7927;-2.2688,-.0611,-2.2679;1.8665,-.3319,1.9359;2.0378,-.1122,.9868;1.73,-1.2845,1.9453;-.567,.7725,2.008;-.767,1.0975,2.8912;.3273,.3513,2.0643; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 391.6226224882 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 3.155e-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 0.005 sec Total time needed 0.010 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.7033,-1.6288,-1.9601;.9852,-1.5833,-2.8787;-.1331,-1.1197,-1.9324;1.4427,1.0457,-.6439;-2.2483,-.9539,.7736;-1.7895,-1.7999,.7963;-.0975,2.0882,-.5045;-.2784,1.8296,.4142;-1.6737,-.3513,1.2981;-.6481,1.4727,-1.0203;2.1368,.3578,-.6527;1.709,-.3896,-1.1195;-1.5296,-.0539,-1.6521;-1.8831,-.3917,-.7927;-2.2688,-.0611,-2.2679;1.8665,-.3319,1.9359;2.0378,-.1122,.9868;1.73,-1.2845,1.9453;-.567,.7725,2.008;-.767,1.0975,2.8912;.3273,.3513,2.0643; 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 1543 GEPOL Volume 820.3226 GEPOL Surface-area 663.9672 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01052991 391.62262249 -925.63315240 -1516.11018136 590.47702897 -0.06292876 -1064.68121388 530.67068397 2.00629363 34.999955029629 34.999955029629 69.999910059258 -35.079146681660 -3.127289112550 -38.206435794211 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2895 -530.2733 -530.1209 -530.0429 -530.0377 -529.8464 -529.7791 -30.5471 -30.3018 -30.1548 -29.8676 -29.8193 -29.7412 -29.3740 -16.2294 -16.1856 -15.9491 -15.8142 -15.7652 -15.5805 -15.5231 -13.2914 -12.7575 -12.6074 -12.3746 -12.0961 -11.9684 -11.4370 -10.1760 -10.1518 -10.0236 -9.9984 -9.8998 -9.8017 -9.6897 2.9604 4.2036 4.6937 4.9908 5.2591 5.9167 7.2149 8.0342 8.2438 8.8369 9.1627 9.2618 9.3239 10.1100 22.5065 22.7141 22.8344 23.4263 23.8646 24.1754 24.9272 25.0938 25.4858 25.7335 26.1633 26.4394 26.8646 27.2403 27.7253 28.0048 28.2235 28.7424 29.4050 29.9309 30.2669 30.8357 31.5380 31.8443 32.0564 32.5616 32.9615 33.3321 33.3926 34.4818 35.0704 35.3272 38.0187 39.2738 39.6956 45.6562 47.9962 48.1477 48.2113 48.2743 48.3231 48.4621 48.4985 48.5632 48.6190 48.7787 48.8226 48.9059 48.9695 49.0600 49.1517 49.2853 49.4366 49.6322 50.2468 51.1810 51.8483 53.0042 53.4535 53.7572 53.9604 54.7506 55.9765 68.0070 68.6013 68.7349 68.9077 69.7931 70.1304 70.3340 73.9156 74.0629 74.3625 74.5899 75.0776 75.2594 75.5855 685.9092 691.0158 691.7325 693.4283 694.9635 695.3520 696.4696 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.914094 0.458473 0.459672 0.441748 -0.912517 0.459815 -0.934719 0.447491 0.466183 0.450161 -0.945333 0.447538 -0.899904 0.469370 0.469193 -0.916978 0.460027 0.458617 -0.902290 0.468887 0.468661 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9141 0.5415 0.5403 0.5583 8.9125 0.5402 8.9347 0.5525 0.5338 0.5498 8.9453 0.5525 8.8999 0.5306 0.5308 8.9170 0.5400 0.5414 8.9023 0.5311 0.5313 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9141 0.4585 0.4597 0.4417 -0.9125 0.4598 -0.9347 0.4475 0.4662 0.4502 -0.9453 0.4475 -0.8999 0.4694 0.4692 -0.9170 0.4600 0.4586 -0.9023 0.4689 0.4687 1.6234 0.7743 0.8125 0.8318 1.6338 0.7729 1.6014 0.8187 0.8068 0.8187 1.5941 0.8273 1.6842 0.8037 0.7654 1.6262 0.8167 0.7741 1.6800 0.7654 0.8062 1.6234 0.7743 0.8125 0.8318 1.6338 0.7729 1.6014 0.8187 0.8068 0.8187 1.5941 0.8273 1.6842 0.8037 0.7654 1.6262 0.8167 0.7741 1.6800 0.7654 0.8062 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.7758 0.6726 0.1474 0.1373 0.1425 0.6901 0.7735 0.6589 0.1709 0.7139 0.7036 0.1051 0.1472 0.1152 0.6804 0.1744 0.6302 0.7630 0.6430 0.7747 0.1763 0.7630 0.6262 0 1 0 2 0 11 2 12 3 6 3 10 4 5 4 8 4 13 6 7 6 9 7 18 8 18 9 12 10 11 10 16 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007435533 -533.958477440029 -1.44650 -0.29672 -1.74321 -1.49531 -0.14909 -1.64440 -0.12925 0.10261 -0.02664 2.39657 6.09160 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.7091,-1.6372,-1.9695;.9882,-1.5663,-2.8879;-.1278,-1.1294,-1.9273;1.4396,1.0456,-.6475;-2.2537,-.9545,.7739;-1.8174,-1.8116,.8227;-.0947,2.0925,-.4982;-.2758,1.8352,.4208;-1.6763,-.3558,1.2986;-.644,1.4738,-1.0109;2.1361,.3601,-.6597;1.7068,-.3875,-1.1258;-1.5169,-.0585,-1.6497;-1.8719,-.4076,-.7963;-2.2547,-.0605,-2.268;1.8631,-.3336,1.9298;2.0338,-.1107,.9817;1.7136,-1.2839,1.9319;-.5675,.7787,2.0112;-.7606,1.1094,2.894;.3253,.3551,2.0652; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 391.4166793122 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 3.165e-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 0.019 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.7091,-1.6372,-1.9695;.9882,-1.5663,-2.8879;-.1278,-1.1294,-1.9273;1.4396,1.0456,-.6475;-2.2537,-.9545,.7739;-1.8174,-1.8116,.8227;-.0947,2.0925,-.4982;-.2758,1.8352,.4208;-1.6763,-.3558,1.2986;-.644,1.4738,-1.0109;2.1361,.3601,-.6597;1.7068,-.3875,-1.1258;-1.5169,-.0585,-1.6497;-1.8719,-.4076,-.7963;-2.2547,-.0605,-2.268;1.8631,-.3336,1.9298;2.0338,-.1107,.9817;1.7136,-1.2839,1.9319;-.5675,.7787,2.0112;-.7606,1.1094,2.894;.3253,.3551,2.0652; 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 1547 GEPOL Volume 820.6348 GEPOL Surface-area 664.3354 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01051325 391.41667931 -925.42719256 -1515.68991031 590.26271775 -0.06322728 -1064.68066634 530.67015309 2.00629461 34.999969233808 34.999969233808 69.999938467617 -35.078822439991 -3.127126424930 -38.205948864921 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2951 -530.2699 -530.1283 -530.0451 -530.0397 -529.8474 -529.7852 -30.5456 -30.3048 -30.1530 -29.8693 -29.8222 -29.7477 -29.3770 -16.2315 -16.1790 -15.9481 -15.8119 -15.7529 -15.5758 -15.5144 -13.2897 -12.7644 -12.5980 -12.3792 -12.1074 -11.9763 -11.4435 -10.1745 -10.1518 -10.0310 -9.9986 -9.9011 -9.8048 -9.6929 2.9588 4.2002 4.6844 4.9835 5.2623 5.9152 7.2143 8.0300 8.2256 8.8331 9.1566 9.2614 9.3162 10.0941 22.5092 22.7515 22.8342 23.4339 23.8610 24.1654 24.9371 25.0929 25.4915 25.7204 26.1774 26.4437 26.8681 27.2680 27.7415 28.0048 28.2286 28.7383 29.3878 29.9511 30.2561 30.8292 31.5413 31.8106 32.0600 32.5724 32.9496 33.3081 33.3761 34.4946 35.0340 35.3113 38.0250 39.3178 39.7123 45.6414 47.9883 48.1457 48.2012 48.2689 48.3173 48.4600 48.4970 48.5552 48.6179 48.7823 48.8267 48.9081 48.9694 49.0734 49.1306 49.2975 49.4355 49.6399 50.2323 51.2018 51.8116 53.0187 53.4492 53.7829 53.9583 54.7560 55.9943 68.0077 68.6024 68.7291 68.8824 69.8075 70.0898 70.3343 73.9583 74.0500 74.2892 74.5387 75.0222 75.2372 75.5394 685.8985 691.0023 691.7220 693.4394 694.9554 695.3163 696.4687 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.914276 0.458239 0.459745 0.441691 -0.911960 0.460173 -0.934557 0.447457 0.465748 0.449979 -0.945119 0.446926 -0.899571 0.469703 0.469280 -0.916735 0.459765 0.458570 -0.902206 0.468702 0.468446 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9143 0.5418 0.5403 0.5583 8.9120 0.5398 8.9346 0.5525 0.5343 0.5500 8.9451 0.5531 8.8996 0.5303 0.5307 8.9167 0.5402 0.5414 8.9022 0.5313 0.5316 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9143 0.4582 0.4597 0.4417 -0.9120 0.4602 -0.9346 0.4475 0.4657 0.4500 -0.9451 0.4469 -0.8996 0.4697 0.4693 -0.9167 0.4598 0.4586 -0.9022 0.4687 0.4684 1.6232 0.7745 0.8125 0.8320 1.6341 0.7726 1.6017 0.8189 0.8071 0.8187 1.5941 0.8278 1.6849 0.8033 0.7653 1.6265 0.8171 0.7741 1.6798 0.7656 0.8064 1.6232 0.7745 0.8125 0.8320 1.6341 0.7726 1.6017 0.8189 0.8071 0.8187 1.5941 0.8278 1.6849 0.8033 0.7653 1.6265 0.8171 0.7741 1.6798 0.7656 0.8064 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.7760 0.6722 0.1473 0.1377 0.1430 0.6897 0.7734 0.6607 0.1699 0.7136 0.7040 0.1059 0.1456 0.1150 0.6811 0.1741 0.6308 0.7630 0.6437 0.7747 0.1758 0.7633 0.6269 0 1 0 2 0 11 2 12 3 6 3 10 4 5 4 8 4 13 6 7 6 9 7 18 8 18 9 12 10 11 10 16 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007429378 -533.958522824651 -1.47522 -0.30245 -1.77767 -1.48940 -0.14940 -1.63880 -0.10353 0.10363 0.00010 2.41781 6.14557 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.713,-1.6386,-1.9744;.9935,-1.5621,-2.8916;-.123,-1.1297,-1.932;1.4392,1.047,-.65;-2.2593,-.9559,.7772;-1.8271,-1.8142,.8329;-.0938,2.093,-.4958;-.2747,1.8358,.4235;-1.6835,-.356,1.3013;-.6429,1.4737,-1.0082;2.1363,.3621,-.6629;1.7083,-.386,-1.1288;-1.5107,-.0643,-1.6456;-1.8701,-.4073,-.7916;-2.247,-.0639,-2.2654;1.8609,-.3357,1.9258;2.0319,-.1126,.9779;1.7053,-1.2852,1.9258;-.5685,.7806,2.0123;-.7578,1.1146,2.8947;.3246,.3576,2.0643; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 391.3454524337 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 3.171e-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 0.005 sec Total time needed 0.010 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.713,-1.6386,-1.9744;.9935,-1.5621,-2.8916;-.123,-1.1297,-1.932;1.4392,1.047,-.65;-2.2593,-.9559,.7772;-1.8271,-1.8142,.8329;-.0938,2.093,-.4958;-.2747,1.8358,.4235;-1.6835,-.356,1.3013;-.6429,1.4737,-1.0082;2.1363,.3621,-.6629;1.7083,-.386,-1.1288;-1.5107,-.0643,-1.6456;-1.8701,-.4073,-.7916;-2.247,-.0639,-2.2654;1.8609,-.3357,1.9258;2.0319,-.1126,.9779;1.7053,-1.2852,1.9258;-.5685,.7806,2.0123;-.7578,1.1146,2.8947;.3246,.3576,2.0643; 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 1548 GEPOL Volume 820.6441 GEPOL Surface-area 664.3592 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01051548 391.34545243 -925.35596791 -1515.54462972 590.18866180 -0.06322832 -1064.68163886 530.67112338 2.00629277 34.999972847354 34.999972847354 69.999945694709 -35.078897422884 -3.127100255003 -38.205997677887 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2999 -530.2646 -530.1390 -530.0507 -530.0273 -529.8486 -529.7799 -30.5468 -30.3063 -30.1548 -29.8705 -29.8232 -29.7519 -29.3766 -16.2298 -16.1755 -15.9547 -15.8123 -15.7551 -15.5732 -15.5165 -13.2886 -12.7677 -12.5933 -12.3789 -12.1114 -11.9760 -11.4452 -10.1766 -10.1512 -10.0366 -9.9988 -9.8983 -9.8052 -9.6919 2.9599 4.2017 4.6819 4.9821 5.2665 5.9163 7.2136 8.0297 8.2170 8.8369 9.1495 9.2637 9.3141 10.0886 22.5071 22.7498 22.8438 23.4362 23.8615 24.1614 24.9401 25.0928 25.4912 25.7162 26.1891 26.4467 26.8692 27.2688 27.7427 27.9968 28.2302 28.7322 29.3820 29.9612 30.2511 30.8448 31.5422 31.8024 32.0594 32.5769 32.9391 33.3048 33.3653 34.4936 35.0332 35.3134 38.0170 39.3257 39.7150 45.6347 47.9862 48.1365 48.1997 48.2708 48.3149 48.4599 48.4971 48.5529 48.6153 48.7809 48.8229 48.9099 48.9682 49.0770 49.1287 49.3023 49.4352 49.6415 50.2276 51.1941 51.8034 53.0163 53.4502 53.7966 53.9600 54.7588 55.9908 68.0030 68.5788 68.7432 68.8850 69.8123 70.0871 70.3337 73.9550 74.0263 74.2932 74.5395 75.0179 75.2272 75.5243 685.8960 690.9974 691.7130 693.4437 694.9561 695.2907 696.4684 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.914380 0.458083 0.459720 0.441686 -0.911809 0.460266 -0.934500 0.447445 0.465745 0.450004 -0.945057 0.446800 -0.899422 0.469781 0.469281 -0.916752 0.459723 0.458611 -0.902196 0.468643 0.468329 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9144 0.5419 0.5403 0.5583 8.9118 0.5397 8.9345 0.5526 0.5343 0.5500 8.9451 0.5532 8.8994 0.5302 0.5307 8.9168 0.5403 0.5414 8.9022 0.5314 0.5317 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9144 0.4581 0.4597 0.4417 -0.9118 0.4603 -0.9345 0.4474 0.4657 0.4500 -0.9451 0.4468 -0.8994 0.4698 0.4693 -0.9168 0.4597 0.4586 -0.9022 0.4686 0.4683 1.6230 0.7746 0.8126 0.8320 1.6342 0.7725 1.6019 0.8190 0.8071 0.8186 1.5941 0.8280 1.6852 0.8033 0.7653 1.6265 0.8171 0.7741 1.6797 0.7656 0.8065 1.6230 0.7746 0.8126 0.8320 1.6342 0.7725 1.6019 0.8190 0.8071 0.8186 1.5941 0.8280 1.6852 0.8033 0.7653 1.6265 0.8171 0.7741 1.6797 0.7656 0.8065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7762 0.6720 0.1472 0.1380 0.1432 0.6896 0.7733 0.6612 0.1697 0.7134 0.7041 0.1062 0.1450 0.1148 0.6813 0.1740 0.6310 0.7630 0.6438 0.7747 0.1757 0.7633 0.6271 0 1 0 2 0 11 2 12 3 6 3 10 4 5 4 8 4 13 6 7 6 9 7 18 8 18 9 12 10 11 10 16 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007426015 -533.958540633304 -1.48076 -0.30466 -1.78542 -1.47386 -0.14893 -1.62279 -0.10007 0.10466 0.00459 2.41272 6.13263 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 O H H H O H O H H H O H O H H O H H O H H 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.713,-1.6386,-1.9744;.9935,-1.5621,-2.8916;-.123,-1.1297,-1.932;1.4392,1.047,-.65;-2.2593,-.9559,.7772;-1.8271,-1.8142,.8329;-.0938,2.093,-.4958;-.2747,1.8358,.4235;-1.6835,-.356,1.3013;-.6429,1.4737,-1.0082;2.1363,.3621,-.6629;1.7083,-.386,-1.1288;-1.5107,-.0643,-1.6456;-1.8701,-.4073,-.7916;-2.247,-.0639,-2.2654;1.8609,-.3357,1.9258;2.0319,-.1126,.9779;1.7053,-1.2852,1.9258;-.5685,.7806,2.0123;-.7578,1.1146,2.8947;.3246,.3576,2.0643; 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 497 RIJ-ON(X) (HFX calculated with O(N)) on functions 497 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 70 Dim 133 ENuc 391.3454524337 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 3.171e-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 0.013 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" 111.99579999999999 AuxInfo=1/0/N:1;11;5;7;13;16;19/rA:21nOHHHOHOHHHOHOHHOHHOHH/rB:s1;s1;;;s5;;s7;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;/rC:.713,-1.6386,-1.9744;.9935,-1.5621,-2.8916;-.123,-1.1297,-1.932;1.4392,1.047,-.65;-2.2593,-.9559,.7772;-1.8271,-1.8142,.8329;-.0938,2.093,-.4958;-.2747,1.8358,.4235;-1.6835,-.356,1.3013;-.6429,1.4737,-1.0082;2.1363,.3621,-.6629;1.7083,-.386,-1.1288;-1.5107,-.0643,-1.6456;-1.8701,-.4073,-.7916;-2.247,-.0639,-2.2654;1.8609,-.3357,1.9258;2.0319,-.1126,.9779;1.7053,-1.2852,1.9258;-.5685,.7806,2.0123;-.7578,1.1146,2.8947;.3246,.3576,2.0643; 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 1548 GEPOL Volume 820.6441 GEPOL Surface-area 664.3592 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01050923 391.34545243 -925.35596167 -1515.54461537 590.18865371 -0.06322978 -1064.68153635 530.67102711 2.00629294 34.999972850037 34.999972850037 69.999945700074 -35.078972689675 -3.127101481131 -38.206074170807 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2947 -530.2703 -530.1248 -530.0463 -530.0328 -529.8494 -529.7844 -30.5457 -30.3057 -30.1538 -29.8700 -29.8230 -29.7507 -29.3770 -16.2288 -16.1760 -15.9520 -15.8115 -15.7551 -15.5733 -15.5172 -13.2880 -12.7674 -12.5936 -12.3777 -12.1108 -11.9765 -11.4448 -10.1759 -10.1513 -10.0332 -9.9979 -9.8991 -9.8057 -9.6926 2.9603 4.2020 4.6822 4.9830 5.2667 5.9163 7.2135 8.0297 8.2179 8.8370 9.1498 9.2633 9.3146 10.0893 22.5073 22.7499 22.8443 23.4364 23.8620 24.1618 24.9411 25.0932 25.4922 25.7163 26.1895 26.4473 26.8690 27.2685 27.7432 27.9976 28.2305 28.7321 29.3823 29.9607 30.2519 30.8453 31.5417 31.8038 32.0599 32.5772 32.9406 33.3045 33.3663 34.4940 35.0331 35.3142 38.0172 39.3250 39.7154 45.6351 47.9868 48.1376 48.2000 48.2709 48.3149 48.4606 48.4979 48.5533 48.6156 48.7814 48.8235 48.9099 48.9682 49.0773 49.1300 49.3023 49.4356 49.6410 50.2280 51.1947 51.8035 53.0173 53.4505 53.7968 53.9595 54.7593 55.9905 68.0030 68.5810 68.7433 68.8853 69.8118 70.0876 70.3335 73.9550 74.0262 74.2945 74.5398 75.0180 75.2278 75.5249 685.8973 690.9972 691.7163 693.4430 694.9555 695.2953 696.4672 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.914401 0.458025 0.459798 0.441712 -0.911627 0.460279 -0.934518 0.447469 0.465650 0.449976 -0.945073 0.446757 -0.899345 0.469702 0.469281 -0.916705 0.459686 0.458576 -0.902195 0.468623 0.468330 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H 8.9144 0.5420 0.5402 0.5583 8.9116 0.5397 8.9345 0.5525 0.5343 0.5500 8.9451 0.5532 8.8993 0.5303 0.5307 8.9167 0.5403 0.5414 8.9022 0.5314 0.5317 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9144 0.4580 0.4598 0.4417 -0.9116 0.4603 -0.9345 0.4475 0.4657 0.4500 -0.9451 0.4468 -0.8993 0.4697 0.4693 -0.9167 0.4597 0.4586 -0.9022 0.4686 0.4683 1.6230 0.7746 0.8125 0.8320 1.6344 0.7725 1.6018 0.8190 0.8072 0.8186 1.5941 0.8280 1.6853 0.8034 0.7653 1.6265 0.8172 0.7741 1.6798 0.7656 0.8065 1.6230 0.7746 0.8125 0.8320 1.6344 0.7725 1.6018 0.8190 0.8072 0.8186 1.5941 0.8280 1.6853 0.8034 0.7653 1.6265 0.8172 0.7741 1.6798 0.7656 0.8065 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7763 0.6719 0.1472 0.1380 0.1432 0.6896 0.7733 0.6615 0.1697 0.7133 0.7041 0.1063 0.1449 0.1148 0.6813 0.1740 0.6311 0.7630 0.6438 0.7747 0.1756 0.7634 0.6272 0 1 0 2 0 11 2 12 3 6 3 10 4 5 4 8 4 13 6 7 6 9 7 18 8 18 9 12 10 11 10 16 12 13 12 14 15 16 15 17 15 20 18 19 18 20 -0.007426015 -533.958534387812 -1.48076 -0.30523 -1.78599 -1.47386 -0.14951 -1.62338 -0.10007 0.10458 0.00451 2.41353 6.13471