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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1012,-1.2002,-.6319;-.8581,-1.3587,.3149;-1.3544,-2.0616,-.9913;1.2713,1.4329,-.5452;.54,-1.2086,1.8454;-.495,1.4535,-1.8012;-2.8816,.9479,-.9827;-3.1344,.8526,-1.9132;2.1122,-.6107,1.5628;2.0094,.2447,1.0801;-2.3335,.1536,-.8228;2.463,-1.2217,.906;-.3864,-1.5503,1.9163;-.8726,-.8641,2.3948;1.8373,1.7126,.2106;2.7085,1.8418,-.1822;.2799,.8703,-1.8409;-.0671,.021,-1.4832; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 283.9326465809 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 3.184e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1012,-1.2002,-.6319;-.8581,-1.3587,.3149;-1.3544,-2.0616,-.9913;1.2713,1.4329,-.5452;.54,-1.2086,1.8454;-.495,1.4535,-1.8012;-2.8816,.9479,-.9827;-3.1344,.8526,-1.9132;2.1122,-.6107,1.5628;2.0094,.2447,1.0801;-2.3335,.1536,-.8228;2.463,-1.2217,.906;-.3864,-1.5503,1.9163;-.8726,-.8641,2.3948;1.8373,1.7126,.2106;2.7085,1.8418,-.1822;.2799,.8703,-1.8409;-.0671,.021,-1.4832; 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 1336 GEPOL Volume 714.3464 GEPOL Surface-area 601.2030 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71031429 283.93264658 -741.64296087 -1196.17205611 454.52909525 -0.05862961 -912.52397934 454.81366505 2.00636887 29.999979786959 29.999979786959 59.999959573919 -30.062057998373 -2.675539776129 -32.737597774502 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2291 -530.1893 -530.0781 -530.0508 -530.0345 -529.7131 -30.4531 -30.1719 -30.1233 -29.6949 -29.6065 -29.5134 -16.0467 -15.9139 -15.8186 -15.7746 -15.7524 -15.4282 -13.2592 -12.8920 -12.3116 -12.0550 -11.9313 -11.4538 -10.1341 -10.0618 -10.0084 -9.9106 -9.8779 -9.6994 3.1051 4.1582 4.4709 5.1884 5.4531 5.7919 7.5705 8.1068 8.4082 8.8520 9.6127 10.0618 22.5594 22.8283 23.1360 23.5693 23.8765 24.4401 25.0506 25.3163 25.8410 26.0418 26.6639 26.7362 27.2442 27.6281 27.8941 28.2606 28.9729 29.7794 30.8776 31.5086 31.9051 32.4136 32.5887 33.0912 33.2670 33.8098 34.5556 34.8782 36.7280 38.1360 46.6714 47.6444 47.9054 48.2633 48.3127 48.5169 48.5812 48.6606 48.6861 48.7483 48.7751 48.8493 48.9673 49.0897 49.2953 49.4399 49.4689 50.0855 51.6665 51.7647 53.6024 53.8330 54.3339 55.2029 66.8706 67.9774 68.2866 68.8041 69.3908 69.7314 73.3701 73.8925 74.8107 75.0940 75.4575 76.0260 687.7553 688.3862 691.1343 694.5150 695.1652 695.9301 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.905523 0.468982 0.466956 0.460801 0.463850 0.449609 -0.940246 0.445403 -0.917605 0.460478 0.448051 0.457752 -0.916655 0.459745 -0.915750 0.458233 -0.907692 0.463612 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9055 0.5310 0.5330 0.5392 0.5362 0.5504 8.9402 0.5546 8.9176 0.5395 0.5519 0.5422 8.9167 0.5403 8.9158 0.5418 8.9077 0.5364 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 -0.9055 0.4690 0.4670 0.4608 0.4638 0.4496 -0.9402 0.4454 -0.9176 0.4605 0.4481 0.4578 -0.9167 0.4597 -0.9158 0.4582 -0.9077 0.4636 1.6742 0.8075 0.7670 0.8145 0.8112 0.7950 1.5441 0.7864 1.6236 0.8164 0.8233 0.7744 1.6292 0.7730 1.6269 0.7741 1.6390 0.8069 1.6742 0.8075 0.7670 0.8145 0.8112 0.7950 1.5441 0.7864 1.6236 0.8164 0.8233 0.7744 1.6292 0.7730 1.6269 0.7741 1.6390 0.8069 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6260 0.7648 0.1195 0.1237 0.1788 0.6537 0.1608 0.1655 0.6454 0.7620 0.7899 0.7016 0.6494 0.7749 0.1664 0.7737 0.7753 0.6811 0 1 0 2 0 10 0 17 1 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 8 9 8 11 9 14 12 13 14 15 16 17 -0.005379151 -457.671815596708 0.13042 0.17807 0.30849 -0.87714 -0.13674 -1.01388 -1.38708 0.03771 -1.34936 1.71578 4.36116 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1093,-1.1976,-.6312;-.8608,-1.3639,.3128;-1.347,-2.0547,-.9996;1.2732,1.4287,-.5472;.5392,-1.1982,1.8407;-.4828,1.4491,-1.8165;-2.9015,.9404,-.9809;-3.1298,.8578,-1.9121;2.1159,-.6125,1.5681;2.0149,.2424,1.086;-2.3373,.1619,-.818;2.4714,-1.2195,.9115;-.3821,-1.5479,1.9129;-.8673,-.868,2.3919;1.8371,1.7065,.2115;2.7066,1.8461,-.1773;.28,.8587,-1.8398;-.0829,.0257,-1.4764; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 284.0147677983 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 3.164e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1093,-1.1976,-.6312;-.8608,-1.3639,.3128;-1.347,-2.0547,-.9996;1.2732,1.4287,-.5472;.5392,-1.1982,1.8407;-.4828,1.4491,-1.8165;-2.9015,.9404,-.9809;-3.1298,.8578,-1.9121;2.1159,-.6125,1.5681;2.0149,.2424,1.086;-2.3373,.1619,-.818;2.4714,-1.2195,.9115;-.3821,-1.5479,1.9129;-.8673,-.868,2.3919;1.8371,1.7065,.2115;2.7066,1.8461,-.1773;.28,.8587,-1.8398;-.0829,.0257,-1.4764; 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 1334 GEPOL Volume 713.4973 GEPOL Surface-area 601.5237 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71045009 284.01476780 -741.72521789 -1196.29159208 454.56637420 -0.05870055 -912.59599292 454.88554283 2.00621015 29.999982668392 29.999982668392 59.999965336783 -30.071552086488 -2.676213661825 -32.747765748313 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2236 -530.1780 -530.0707 -530.0480 -530.0329 -529.6903 -30.4901 -30.1998 -30.1648 -29.7418 -29.6338 -29.5532 -16.0796 -15.9277 -15.8360 -15.8311 -15.7718 -15.4939 -13.2800 -12.9104 -12.3165 -12.0767 -11.9227 -11.4644 -10.1436 -10.0736 -10.0185 -9.9170 -9.8876 -9.7078 3.1303 4.1795 4.4970 5.2336 5.4787 5.8520 7.6232 8.1448 8.4901 8.8920 9.6354 10.0865 22.5742 22.8374 23.1430 23.5956 23.8789 24.4638 25.0828 25.3279 25.8933 26.0782 26.6825 26.7538 27.2595 27.6482 27.8698 28.2732 28.9894 29.8088 30.8621 31.5554 31.9080 32.4683 32.6166 33.1187 33.3346 33.8318 34.5467 34.9042 36.7501 38.1011 46.7175 47.6453 47.8682 48.2425 48.2979 48.5027 48.5630 48.6455 48.6618 48.7257 48.7575 48.8347 48.9533 49.0706 49.2475 49.4110 49.4581 50.0907 51.6911 51.7839 53.6010 53.8597 54.3199 55.3355 67.1934 68.0946 68.3924 69.0033 69.4547 69.9169 73.6350 74.1782 74.8753 75.1799 75.5076 76.0914 687.8245 688.4310 691.2432 694.5887 695.1488 695.9454 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.905793 0.469329 0.467024 0.460963 0.463900 0.450492 -0.941666 0.445631 -0.917491 0.460669 0.448292 0.457703 -0.916974 0.459721 -0.915831 0.458369 -0.908300 0.463963 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9058 0.5307 0.5330 0.5390 0.5361 0.5495 8.9417 0.5544 8.9175 0.5393 0.5517 0.5423 8.9170 0.5403 8.9158 0.5416 8.9083 0.5360 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 -0.9058 0.4693 0.4670 0.4610 0.4639 0.4505 -0.9417 0.4456 -0.9175 0.4607 0.4483 0.4577 -0.9170 0.4597 -0.9158 0.4584 -0.9083 0.4640 1.6741 0.8071 0.7668 0.8142 0.8113 0.7931 1.5413 0.7862 1.6239 0.8161 0.8236 0.7744 1.6287 0.7729 1.6268 0.7740 1.6382 0.8073 1.6741 0.8071 0.7668 0.8142 0.8113 0.7931 1.5413 0.7862 1.6239 0.8161 0.8236 0.7744 1.6287 0.7729 1.6268 0.7740 1.6382 0.8073 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6261 0.7647 0.1185 0.1251 0.1784 0.6542 0.1600 0.1659 0.6454 0.7636 0.7897 0.7026 0.6497 0.7751 0.1661 0.7738 0.7752 0.6802 0 1 0 2 0 10 0 17 1 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 8 9 8 11 9 14 12 13 14 15 16 17 -0.005376527 -457.672153942615 0.18097 0.18173 0.36270 -0.82214 -0.13748 -0.95962 -1.40294 0.03475 -1.36819 1.71007 4.34666 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1179,-1.1924,-.6299;-.8686,-1.3626,.3129;-1.3386,-2.0485,-1.0081;1.2753,1.4208,-.547;.545,-1.2035,1.8365;-.4678,1.4492,-1.8363;-2.9203,.936,-.9794;-3.1336,.8686,-1.9133;2.1216,-.611,1.5766;2.0178,.2416,1.0918;-2.354,.1617,-.8164;2.4838,-1.2158,.9217;-.3778,-1.5477,1.9081;-.8565,-.8674,2.3904;1.8359,1.7022,.2125;2.705,1.8506,-.1726;.2838,.8467,-1.841;-.0958,.0265,-1.4699; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 283.8883847074 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 3.158e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1179,-1.1924,-.6299;-.8686,-1.3626,.3129;-1.3386,-2.0485,-1.0081;1.2753,1.4208,-.547;.545,-1.2035,1.8365;-.4678,1.4492,-1.8363;-2.9203,.936,-.9794;-3.1336,.8686,-1.9133;2.1216,-.611,1.5766;2.0178,.2416,1.0918;-2.354,.1617,-.8164;2.4838,-1.2158,.9217;-.3778,-1.5477,1.9081;-.8565,-.8674,2.3904;1.8359,1.7022,.2125;2.705,1.8506,-.1726;.2838,.8467,-1.841;-.0958,.0265,-1.4699; 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 1343 GEPOL Volume 713.0385 GEPOL Surface-area 602.2996 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71041197 283.88838471 -741.59879668 -1196.02560263 454.42680595 -0.05881253 -912.60946811 454.89905614 2.00618018 29.999987870078 29.999987870078 59.999975740156 -30.074115079176 -2.676405466047 -32.750520545223 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2161 -530.1503 -530.0575 -530.0433 -530.0319 -529.6576 -30.4972 -30.2039 -30.1721 -29.7496 -29.6385 -29.5616 -16.0912 -15.9304 -15.8523 -15.8453 -15.7733 -15.5217 -13.2766 -12.9148 -12.3094 -12.0804 -11.9086 -11.4546 -10.1462 -10.0700 -10.0166 -9.9162 -9.8889 -9.7018 3.1408 4.1832 4.5039 5.2452 5.4871 5.8652 7.6423 8.1625 8.5341 8.9161 9.6608 10.0963 22.5708 22.8515 23.1661 23.6143 23.8761 24.4760 25.0985 25.3282 25.8756 26.0884 26.6808 26.7673 27.2726 27.6470 27.8628 28.2706 28.9895 29.8396 30.8372 31.5677 31.9095 32.4843 32.6496 33.1010 33.3366 33.8200 34.5240 34.9205 36.7600 38.0713 46.7651 47.6467 47.8658 48.2325 48.2944 48.5012 48.5540 48.6448 48.6617 48.7175 48.7568 48.8405 48.9480 49.0633 49.2300 49.4019 49.4572 50.1008 51.7108 51.7669 53.6056 53.8744 54.3123 55.3855 67.3830 68.1301 68.4425 69.0153 69.4853 69.9511 73.7630 74.2983 74.9002 75.2054 75.5437 76.1849 687.8707 688.4402 691.3130 694.6379 695.1523 695.9594 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.905603 0.469689 0.467094 0.460903 0.463710 0.450923 -0.942402 0.445550 -0.917409 0.460665 0.448268 0.457658 -0.916680 0.459661 -0.915902 0.458447 -0.908663 0.464092 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9056 0.5303 0.5329 0.5391 0.5363 0.5491 8.9424 0.5544 8.9174 0.5393 0.5517 0.5423 8.9167 0.5403 8.9159 0.5416 8.9087 0.5359 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 -0.9056 0.4697 0.4671 0.4609 0.4637 0.4509 -0.9424 0.4456 -0.9174 0.4607 0.4483 0.4577 -0.9167 0.4597 -0.9159 0.4584 -0.9087 0.4641 1.6747 0.8067 0.7667 0.8143 0.8117 0.7916 1.5390 0.7863 1.6241 0.8161 0.8237 0.7744 1.6290 0.7728 1.6266 0.7739 1.6376 0.8077 1.6747 0.8067 0.7667 0.8143 0.8117 0.7916 1.5390 0.7863 1.6241 0.8161 0.8237 0.7744 1.6290 0.7728 1.6266 0.7739 1.6376 0.8077 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6258 0.7646 0.1177 0.1272 0.1784 0.6543 0.1598 0.1660 0.6457 0.7652 0.7897 0.7037 0.6499 0.7752 0.1659 0.7739 0.7751 0.6785 0 1 0 2 0 10 0 17 1 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 8 9 8 11 9 14 12 13 14 15 16 17 -0.005367835 -457.672264318250 0.21740 0.18517 0.40256 -0.78788 -0.14018 -0.92806 -1.41833 0.03500 -1.38333 1.71375 4.35602 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1438,-1.1751,-.6243;-.8755,-1.3598,.311;-1.3182,-2.0306,-1.0298;1.2797,1.3993,-.5464;.5589,-1.2071,1.8272;-.4241,1.4521,-1.8905;-2.9887,.9208,-.9723;-3.1415,.9009,-1.9228;2.1399,-.6096,1.598;2.0326,.2392,1.1082;-2.4,.165,-.813;2.5198,-1.2093,.9483;-.3642,-1.5487,1.8968;-.836,-.8714,2.3881;1.8308,1.6905,.216;2.6994,1.8614,-.1602;.2974,.8132,-1.8449;-.1294,.0244,-1.4527; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 283.1800074967 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-05 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-09 Eh TCut 1.000e-10 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-05 Eh 1-El. energy change 1.000e-02 Eh TolErr 5.000e-04 Smallest eigenvalue 3.150e-02 Time for diagonalization 0.003 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1438,-1.1751,-.6243;-.8755,-1.3598,.311;-1.3182,-2.0306,-1.0298;1.2797,1.3993,-.5464;.5589,-1.2071,1.8272;-.4241,1.4521,-1.8905;-2.9887,.9208,-.9723;-3.1415,.9009,-1.9228;2.1399,-.6096,1.598;2.0326,.2392,1.1082;-2.4,.165,-.813;2.5198,-1.2093,.9483;-.3642,-1.5487,1.8968;-.836,-.8714,2.3881;1.8308,1.6905,.216;2.6994,1.8614,-.1602;.2974,.8132,-1.8449;-.1294,.0244,-1.4527; 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 1351 GEPOL Volume 712.9872 GEPOL Surface-area 604.5687 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71033436 283.18000750 -740.89034186 -1194.61806386 453.72772201 -0.05980687 -912.60335717 454.89302281 2.00619335 29.999994317691 29.999994317691 59.999988635382 -30.074037509863 -2.676340423891 -32.750377933754 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2345 -530.1094 -530.0709 -530.0419 -530.0298 -529.6331 -30.4944 -30.1949 -30.1643 -29.7364 -29.6282 -29.5540 -16.0952 -15.9220 -15.8642 -15.8531 -15.7747 -15.5168 -13.2627 -12.9175 -12.2999 -12.0858 -11.8757 -11.4324 -10.1559 -10.0588 -10.0054 -9.9198 -9.8954 -9.6882 3.1349 4.1609 4.4959 5.2299 5.4896 5.8471 7.6464 8.1649 8.5960 8.9557 9.7051 10.0987 22.5717 22.8580 23.2360 23.6379 23.8737 24.4580 25.1113 25.3319 25.7972 26.0891 26.6472 26.7815 27.2933 27.6112 27.8353 28.2489 28.9855 29.8988 30.7198 31.5853 31.8751 32.4887 32.6864 33.0045 33.3069 33.7647 34.3877 34.9288 36.7590 37.9494 46.8707 47.6220 47.8669 48.2108 48.3004 48.5049 48.5375 48.6423 48.6594 48.7156 48.7563 48.8466 48.9452 49.0618 49.2277 49.3846 49.4627 50.1262 51.6872 51.7487 53.5866 53.8922 54.2720 55.5001 67.6749 68.0996 68.4918 69.0014 69.4974 69.8945 73.8414 74.3973 74.9229 75.2392 75.5919 76.3003 687.9180 688.4110 691.4590 694.7189 695.1451 695.9604 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.905038 0.470828 0.467625 0.460638 0.463592 0.452662 -0.944694 0.445197 -0.917052 0.460657 0.448369 0.457556 -0.916671 0.459840 -0.916347 0.458636 -0.910466 0.464667 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9050 0.5292 0.5324 0.5394 0.5364 0.5473 8.9447 0.5548 8.9171 0.5393 0.5516 0.5424 8.9167 0.5402 8.9163 0.5414 8.9105 0.5353 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 -0.9050 0.4708 0.4676 0.4606 0.4636 0.4527 -0.9447 0.4452 -0.9171 0.4607 0.4484 0.4576 -0.9167 0.4598 -0.9163 0.4586 -0.9105 0.4647 1.6767 0.8054 0.7662 0.8148 0.8121 0.7869 1.5326 0.7868 1.6249 0.8160 0.8235 0.7745 1.6291 0.7726 1.6256 0.7738 1.6350 0.8080 1.6767 0.8054 0.7662 0.8148 0.8121 0.7869 1.5326 0.7868 1.6249 0.8160 0.8235 0.7745 1.6291 0.7726 1.6256 0.7738 1.6350 0.8080 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6245 0.7641 0.1153 0.1330 0.1784 0.6542 0.1603 0.1663 0.6458 0.7688 0.7900 0.7061 0.6505 0.7755 0.1653 0.7738 0.7748 0.6725 0 1 0 2 0 10 0 17 1 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 8 9 8 11 9 14 12 13 14 15 16 17 -0.005338268 -457.672501007847 0.35188 0.19453 0.54641 -0.68088 -0.14868 -0.82956 -1.47426 0.03989 -1.43437 1.74476 4.43482 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1855,-1.1353,-.618;-.891,-1.3342,.3077;-1.2833,-1.991,-1.0612;1.2894,1.3578,-.5469;.5888,-1.2182,1.8141;-.3431,1.4524,-1.9841;-3.1107,.8999,-.9669;-3.1751,.9472,-1.9352;2.1753,-.6075,1.6373;2.0563,.2332,1.1358;-2.4886,.1704,-.8121;2.5901,-1.2009,1.0012;-.3374,-1.5536,1.8721;-.8,-.8857,2.3874;1.8188,1.6686,.2235;2.6874,1.8789,-.1358;.3255,.7551,-1.8545;-.1795,.0179,-1.4279; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 281.7557010782 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 3.162e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1855,-1.1353,-.618;-.891,-1.3342,.3077;-1.2833,-1.991,-1.0612;1.2894,1.3578,-.5469;.5888,-1.2182,1.8141;-.3431,1.4524,-1.9841;-3.1107,.8999,-.9669;-3.1751,.9472,-1.9352;2.1753,-.6075,1.6373;2.0563,.2332,1.1358;-2.4886,.1704,-.8121;2.5901,-1.2009,1.0012;-.3374,-1.5536,1.8721;-.8,-.8857,2.3874;1.8188,1.6686,.2235;2.6874,1.8789,-.1358;.3255,.7551,-1.8545;-.1795,.0179,-1.4279; 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 1346 GEPOL Volume 714.3680 GEPOL Surface-area 604.6896 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.70989365 281.75570108 -739.46559473 -1191.84040697 452.37481224 -0.06142771 -912.53993798 454.83004432 2.00633170 29.999974059455 29.999974059455 59.999948118909 -30.065846825057 -2.675731841504 -32.741578666560 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2945 -530.1151 -530.0817 -530.0390 -530.0326 -529.6542 -30.4724 -30.1761 -30.0972 -29.6761 -29.5820 -29.5138 -16.0753 -15.8860 -15.8566 -15.8076 -15.7638 -15.4477 -13.2409 -12.9016 -12.2878 -12.0827 -11.8476 -11.4043 -10.1720 -10.0457 -9.9722 -9.9173 -9.8907 -9.6759 3.1029 4.1101 4.4609 5.1742 5.4656 5.7455 7.5972 8.1245 8.6224 8.9819 9.7645 10.0716 22.5621 22.8300 23.3340 23.6655 23.8808 24.3910 25.0736 25.3511 25.7454 26.0636 26.5915 26.7831 27.3233 27.5361 27.7952 28.2256 28.9657 29.9564 30.4599 31.5429 31.8011 32.4874 32.6818 32.7949 33.2166 33.6257 34.1790 34.8963 36.6803 37.8434 47.0084 47.5893 47.8871 48.2017 48.3380 48.4884 48.5332 48.6515 48.6819 48.7220 48.7726 48.8766 48.9639 49.0649 49.2646 49.3813 49.4902 50.1167 51.5249 51.7803 53.5217 53.9070 54.2010 55.4990 67.8449 67.8876 68.5302 68.8817 69.4287 69.6114 73.7588 74.3430 74.9171 75.1862 75.5769 76.3908 687.8637 688.3750 691.5792 694.8120 695.1365 695.9659 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.903414 0.472679 0.468772 0.459963 0.463137 0.454619 -0.946385 0.444472 -0.916866 0.460574 0.448573 0.457537 -0.915860 0.459991 -0.916927 0.458673 -0.915669 0.466131 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9034 0.5273 0.5312 0.5400 0.5369 0.5454 8.9464 0.5555 8.9169 0.5394 0.5514 0.5425 8.9159 0.5400 8.9169 0.5413 8.9157 0.5339 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 -0.9034 0.4727 0.4688 0.4600 0.4631 0.4546 -0.9464 0.4445 -0.9169 0.4606 0.4486 0.4575 -0.9159 0.4600 -0.9169 0.4587 -0.9157 0.4661 1.6811 0.8034 0.7651 0.8159 0.8129 0.7814 1.5264 0.7876 1.6253 0.8159 0.8222 0.7746 1.6304 0.7722 1.6240 0.7739 1.6280 0.8068 1.6811 0.8034 0.7651 0.8159 0.8129 0.7814 1.5264 0.7876 1.6253 0.8159 0.8222 0.7746 1.6304 0.7722 1.6240 0.7739 1.6280 0.8068 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6219 0.7630 0.1112 0.1435 0.1790 0.6534 0.1619 0.1666 0.6464 0.7726 0.7908 0.7096 0.6509 0.7757 0.1648 0.7737 0.7747 0.6600 0 1 0 2 0 10 0 17 1 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 8 9 8 11 9 14 12 13 14 15 16 17 -0.005283207 -457.672300862116 0.56553 0.19863 0.76416 -0.52146 -0.16708 -0.68854 -1.53467 0.05578 -1.47889 1.80143 4.57886 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1618,-1.1481,-.6243;-.8792,-1.3368,.3065;-1.3058,-2.0021,-1.0436;1.2854,1.3745,-.5477;.5767,-1.2128,1.8214;-.3839,1.4455,-1.9292;-3.046,.9197,-.9782;-3.1836,.9129,-1.9248;2.1615,-.6089,1.6221;2.0469,.235,1.1245;-2.4502,.1704,-.8161;2.562,-1.2066,.9823;-.3486,-1.5519,1.8804;-.8184,-.8824,2.3884;1.8224,1.6766,.2206;2.6915,1.8686,-.1454;.3125,.7848,-1.8531;-.1441,.0166,-1.4474; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 282.5747336194 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 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1618,-1.1481,-.6243;-.8792,-1.3368,.3065;-1.3058,-2.0021,-1.0436;1.2854,1.3745,-.5477;.5767,-1.2128,1.8214;-.3839,1.4455,-1.9292;-3.046,.9197,-.9782;-3.1836,.9129,-1.9248;2.1615,-.6089,1.6221;2.0469,.235,1.1245;-2.4502,.1704,-.8161;2.562,-1.2066,.9823;-.3486,-1.5519,1.8804;-.8184,-.8824,2.3884;1.8224,1.6766,.2206;2.6915,1.8686,-.1454;.3125,.7848,-1.8531;-.1441,.0166,-1.4474; 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 1350 GEPOL Volume 712.8552 GEPOL Surface-area 604.2644 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71025766 282.57473362 -740.28499128 -1193.42710951 453.14211823 -0.06012590 -912.61043726 454.90017959 2.00617735 29.999985706746 29.999985706746 59.999971413493 -30.075291866700 -2.676454811856 -32.751746678556 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2513 -530.0842 -530.0781 -530.0388 -530.0343 -529.6160 -30.4937 -30.1902 -30.1511 -29.7336 -29.6237 -29.5725 -16.1070 -15.9023 -15.8770 -15.8497 -15.7776 -15.5622 -13.2609 -12.9103 -12.2923 -12.0845 -11.8690 -11.4147 -10.1641 -10.0505 -9.9946 -9.9194 -9.8948 -9.6943 3.1460 4.1625 4.4958 5.2422 5.4781 5.8417 7.6498 8.1582 8.6190 8.9697 9.7500 10.0886 22.5748 22.8513 23.2741 23.6706 23.8841 24.4670 25.1131 25.3406 25.7941 26.0993 26.6529 26.7973 27.2928 27.5856 27.8139 28.2600 28.9673 29.9478 30.5655 31.5904 31.8341 32.4961 32.7121 32.9226 33.3050 33.6964 34.3142 34.9447 36.7401 37.9356 46.9635 47.6233 47.8750 48.2110 48.3056 48.4994 48.5282 48.6389 48.6647 48.7077 48.7543 48.8524 48.9486 49.0630 49.2054 49.3865 49.4688 50.1122 51.5880 51.7503 53.5569 53.8918 54.2492 55.4429 67.8723 68.1504 68.5724 68.9207 69.4922 69.8750 73.9842 74.4495 74.9453 75.1976 75.5747 76.3866 687.9247 688.4026 691.4939 694.7666 695.1595 695.9607 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.904310 0.471675 0.468024 0.460325 0.463355 0.453539 -0.945876 0.445424 -0.917014 0.460664 0.448338 0.457625 -0.916191 0.459922 -0.916565 0.458670 -0.913112 0.465509 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9043 0.5283 0.5320 0.5397 0.5366 0.5465 8.9459 0.5546 8.9170 0.5393 0.5517 0.5424 8.9162 0.5401 8.9166 0.5413 8.9131 0.5345 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 -0.9043 0.4717 0.4680 0.4603 0.4634 0.4535 -0.9459 0.4454 -0.9170 0.4607 0.4483 0.4576 -0.9162 0.4599 -0.9166 0.4587 -0.9131 0.4655 1.6790 0.8046 0.7657 0.8153 0.8125 0.7843 1.5293 0.7865 1.6250 0.8158 0.8230 0.7745 1.6299 0.7724 1.6250 0.7738 1.6316 0.8077 1.6790 0.8046 0.7657 0.8153 0.8125 0.7843 1.5293 0.7865 1.6250 0.8158 0.8230 0.7745 1.6299 0.7724 1.6250 0.7738 1.6316 0.8077 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.6230 0.7637 0.1133 0.1386 0.1791 0.6539 0.1609 0.1666 0.6460 0.7708 0.7899 0.7082 0.6505 0.7755 0.1650 0.7737 0.7748 0.6668 0 1 0 2 0 10 0 17 1 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 8 9 8 11 9 14 12 13 14 15 16 17 -0.005310038 -457.672630433024 0.43082 0.19392 0.62474 -0.63383 -0.15930 -0.79313 -1.47010 0.04479 -1.42531 1.74667 4.43968 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1617,-1.1419,-.625;-.8761,-1.3284,.3054;-1.3069,-1.9956,-1.0408;1.2845,1.3722,-.5475;.581,-1.2143,1.8228;-.3868,1.4399,-1.928;-3.0686,.9087,-.9732;-3.1716,.9256,-1.9325;2.1644,-.6085,1.6253;2.0471,.233,1.1242;-2.4571,.1681,-.8197;2.5682,-1.2082,.9899;-.3459,-1.5506,1.8772;-.8152,-.8841,2.3893;1.8214,1.6733,.221;2.6893,1.8653,-.1465;.3117,.7856,-1.8532;-.1404,.0151,-1.4524; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 282.4922322715 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 3.151e-02 Time for diagonalization 0.004 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 0.024 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1617,-1.1419,-.625;-.8761,-1.3284,.3054;-1.3069,-1.9956,-1.0408;1.2845,1.3722,-.5475;.581,-1.2143,1.8228;-.3868,1.4399,-1.928;-3.0686,.9087,-.9732;-3.1716,.9256,-1.9325;2.1644,-.6085,1.6253;2.0471,.233,1.1242;-2.4571,.1681,-.8197;2.5682,-1.2082,.9899;-.3459,-1.5506,1.8772;-.8152,-.8841,2.3893;1.8214,1.6733,.221;2.6893,1.8653,-.1465;.3117,.7856,-1.8532;-.1404,.0151,-1.4524; 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 1351 GEPOL Volume 712.8784 GEPOL Surface-area 604.0129 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71025886 282.49223227 -740.20249113 -1193.25151538 453.04902425 -0.06050561 -912.61185377 454.90159492 2.00617422 29.999986354523 29.999986354523 59.999972709046 -30.075237276564 -2.676465139240 -32.751702415804 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2426 -530.0762 -530.0694 -530.0369 -530.0322 -529.6686 -30.5034 -30.1956 -30.1638 -29.7325 -29.6215 -29.5488 -16.1139 -15.9097 -15.8878 -15.8503 -15.7861 -15.4930 -13.2706 -12.9135 -12.2980 -12.0832 -11.8765 -11.4194 -10.1637 -10.0523 -9.9995 -9.9177 -9.8954 -9.6928 3.1434 4.1441 4.5038 5.2284 5.4835 5.8516 7.6622 8.1454 8.6293 8.9741 9.7676 10.0944 22.5727 22.8335 23.2621 23.6557 23.8875 24.4425 25.1111 25.3448 25.8435 26.0803 26.6224 26.7971 27.2905 27.5854 27.8196 28.2788 28.9689 29.9652 30.5327 31.5905 31.8431 32.5140 32.6968 32.9331 33.2979 33.6913 34.3368 34.9255 36.7416 37.9283 46.9658 47.6230 47.8691 48.2130 48.2987 48.4969 48.5223 48.6354 48.6569 48.6927 48.7480 48.8463 48.9458 49.0658 49.2439 49.3878 49.4651 50.1235 51.5519 51.7453 53.5496 53.8808 54.2583 55.4564 67.9098 68.0362 68.5880 68.9138 69.5184 69.8878 73.8790 74.4723 74.9914 75.2063 75.5983 76.4258 687.9148 688.4088 691.5093 694.7624 695.1866 695.9635 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.904254 0.471696 0.467875 0.460477 0.463433 0.453894 -0.946412 0.445277 -0.917195 0.460757 0.448247 0.457674 -0.916235 0.459943 -0.916488 0.458629 -0.913018 0.465701 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9043 0.5283 0.5321 0.5395 0.5366 0.5461 8.9464 0.5547 8.9172 0.5392 0.5518 0.5423 8.9162 0.5401 8.9165 0.5414 8.9130 0.5343 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 -0.9043 0.4717 0.4679 0.4605 0.4634 0.4539 -0.9464 0.4453 -0.9172 0.4608 0.4482 0.4577 -0.9162 0.4599 -0.9165 0.4586 -0.9130 0.4657 1.6792 0.8047 0.7658 0.8151 0.8124 0.7836 1.5283 0.7867 1.6248 0.8158 0.8229 0.7745 1.6300 0.7724 1.6252 0.7738 1.6318 0.8076 1.6792 0.8047 0.7658 0.8151 0.8124 0.7836 1.5283 0.7867 1.6248 0.8158 0.8229 0.7745 1.6300 0.7724 1.6252 0.7738 1.6318 0.8076 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6229 0.7638 0.1136 0.1386 0.1793 0.6539 0.1608 0.1667 0.6457 0.7710 0.7901 0.7080 0.6502 0.7754 0.1652 0.7736 0.7749 0.6671 0 1 0 2 0 10 0 17 1 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 8 9 8 11 9 14 12 13 14 15 16 17 -0.005309229 -457.672633573489 0.47723 0.19986 0.67708 -0.61995 -0.15564 -0.77559 -1.48163 0.04736 -1.43427 1.76553 4.48763 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1729,-1.1327,-.6224;-.8756,-1.3232,.3042;-1.3004,-1.9876,-1.0458;1.2838,1.3655,-.5451;.5876,-1.215,1.8208;-.3714,1.4418,-1.9504;-3.0792,.9128,-.9784;-3.1889,.925,-1.9321;2.1715,-.6089,1.6326;2.0527,.2309,1.129;-2.4739,.1696,-.8204;2.5826,-1.2085,1.0017;-.3395,-1.5516,1.8718;-.8089,-.8895,2.3895;1.8185,1.6682,.2244;2.6852,1.8667,-.1426;.318,.7758,-1.8534;-.1519,.0155,-1.447; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 282.3563673310 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 3.149e-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 0.018 sec Total time needed 0.023 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1729,-1.1327,-.6224;-.8756,-1.3232,.3042;-1.3004,-1.9876,-1.0458;1.2838,1.3655,-.5451;.5876,-1.215,1.8208;-.3714,1.4418,-1.9504;-3.0792,.9128,-.9784;-3.1889,.925,-1.9321;2.1715,-.6089,1.6326;2.0527,.2309,1.129;-2.4739,.1696,-.8204;2.5826,-1.2085,1.0017;-.3395,-1.5516,1.8718;-.8089,-.8895,2.3895;1.8185,1.6682,.2244;2.6852,1.8667,-.1426;.318,.7758,-1.8534;-.1519,.0155,-1.447; 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 1348 GEPOL Volume 712.8806 GEPOL Surface-area 603.7585 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71030372 282.35636733 -740.06667105 -1193.00244918 452.93577813 -0.06049223 -912.60959958 454.89929587 2.00617941 29.999980859428 29.999980859428 59.999961718856 -30.075048297729 -2.676521550203 -32.751569847932 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2638 -530.0982 -530.0776 -530.0358 -530.0326 -529.6145 -30.4980 -30.1934 -30.1498 -29.7255 -29.6181 -29.5586 -16.1010 -15.9008 -15.8836 -15.8453 -15.7911 -15.5267 -13.2669 -12.9126 -12.2988 -12.0816 -11.8664 -11.4117 -10.1668 -10.0505 -9.9970 -9.9179 -9.8953 -9.6845 3.1458 4.1519 4.4981 5.2330 5.4801 5.8334 7.6478 8.1610 8.6349 8.9892 9.7785 10.0954 22.5755 22.8262 23.2838 23.6562 23.8953 24.4458 25.1079 25.3482 25.8111 26.0945 26.6328 26.7960 27.2874 27.5808 27.8147 28.2708 28.9665 29.9879 30.5205 31.5934 31.8294 32.5194 32.7143 32.8937 33.2779 33.6664 34.2973 34.9317 36.7409 37.9047 46.9964 47.6195 47.8782 48.2135 48.3054 48.4965 48.5224 48.6311 48.6618 48.6982 48.7482 48.8506 48.9492 49.0682 49.2316 49.3899 49.4701 50.1175 51.5447 51.7543 53.5322 53.8857 54.2478 55.4271 67.9222 68.1323 68.6080 68.9146 69.5162 69.8436 73.9676 74.4605 74.9934 75.2198 75.6180 76.4427 687.9212 688.4015 691.5511 694.7877 695.2028 695.9728 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.904141 0.472085 0.468139 0.460439 0.463463 0.454286 -0.946263 0.444959 -0.917290 0.460822 0.448320 0.457738 -0.916203 0.459998 -0.916609 0.458593 -0.914434 0.466096 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9041 0.5279 0.5319 0.5396 0.5365 0.5457 8.9463 0.5550 8.9173 0.5392 0.5517 0.5423 8.9162 0.5400 8.9166 0.5414 8.9144 0.5339 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 -0.9041 0.4721 0.4681 0.4604 0.4635 0.4543 -0.9463 0.4450 -0.9173 0.4608 0.4483 0.4577 -0.9162 0.4600 -0.9166 0.4586 -0.9144 0.4661 1.6800 0.8042 0.7655 0.8152 0.8124 0.7828 1.5279 0.7869 1.6247 0.8157 0.8228 0.7744 1.6301 0.7723 1.6250 0.7738 1.6301 0.8073 1.6800 0.8042 0.7655 0.8152 0.8124 0.7828 1.5279 0.7869 1.6247 0.8157 0.8228 0.7744 1.6301 0.7723 1.6250 0.7738 1.6301 0.8073 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6221 0.7636 0.1131 0.1405 0.1796 0.6536 0.1613 0.1670 0.6455 0.7714 0.7904 0.7086 0.6499 0.7754 0.1653 0.7736 0.7749 0.6645 0 1 0 2 0 10 0 17 1 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 8 9 8 11 9 14 12 13 14 15 16 17 -0.005300257 -457.672693605433 0.48945 0.19857 0.68801 -0.61257 -0.16011 -0.77268 -1.48792 0.04906 -1.43886 1.77221 4.50459 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1771,-1.125,-.6218;-.8805,-1.3121,.3053;-1.3005,-1.9801,-1.0444;1.2812,1.3603,-.5444;.5946,-1.2148,1.8185;-.3648,1.4427,-1.9608;-3.0953,.9091,-.9818;-3.1904,.9277,-1.9378;2.178,-.6096,1.639;2.0589,.2282,1.132;-2.4854,.1692,-.8223;2.5949,-1.2107,1.0137;-.3326,-1.5518,1.8656;-.8028,-.896,2.3907;1.8149,1.6619,.2265;2.6807,1.8649,-.141;.3198,.773,-1.8563;-.1562,.018,-1.4447; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 282.2553208313 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 3.143e-02 Time for diagonalization 0.004 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 0.012 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1771,-1.125,-.6218;-.8805,-1.3121,.3053;-1.3005,-1.9801,-1.0444;1.2812,1.3603,-.5444;.5946,-1.2148,1.8185;-.3648,1.4427,-1.9608;-3.0953,.9091,-.9818;-3.1904,.9277,-1.9378;2.178,-.6096,1.639;2.0589,.2282,1.132;-2.4854,.1692,-.8223;2.5949,-1.2107,1.0137;-.3326,-1.5518,1.8656;-.8028,-.896,2.3907;1.8149,1.6619,.2265;2.6807,1.8649,-.141;.3198,.773,-1.8563;-.1562,.018,-1.4447; 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 1345 GEPOL Volume 712.9058 GEPOL Surface-area 603.5293 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -457.71031225 282.25532083 -739.96563309 -1192.80084016 452.83520708 -0.06058686 -912.60521285 454.89490060 2.00618915 29.999978906944 29.999978906944 59.999957813888 -30.074738575189 -2.676568563127 -32.751307138316 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2617 -530.0756 -530.0749 -530.0361 -530.0301 -529.6228 -30.4987 -30.1945 -30.1431 -29.7195 -29.6130 -29.5553 -16.1119 -15.8975 -15.8846 -15.8341 -15.7985 -15.5132 -13.2674 -12.9104 -12.2974 -12.0774 -11.8666 -11.4068 -10.1690 -10.0460 -9.9898 -9.9177 -9.8931 -9.6838 3.1484 4.1488 4.5000 5.2322 5.4804 5.8324 7.6484 8.1604 8.6491 8.9981 9.7921 10.1082 22.5825 22.8139 23.2923 23.6514 23.9020 24.4389 25.1069 25.3539 25.8185 26.0890 26.6300 26.7967 27.2829 27.5759 27.8170 28.2772 28.9668 29.9872 30.5018 31.6127 31.8138 32.5406 32.7213 32.8739 33.2871 33.6524 34.2854 34.9315 36.7427 37.8932 47.0187 47.6245 47.8847 48.2173 48.3090 48.4883 48.5210 48.6340 48.6615 48.6995 48.7472 48.8549 48.9517 49.0704 49.2378 49.3979 49.4750 50.1148 51.5255 51.7516 53.5224 53.8866 54.2414 55.4149 67.9558 68.1245 68.6370 68.9333 69.5123 69.8290 73.9586 74.4698 74.9980 75.2476 75.6449 76.5015 687.9248 688.4108 691.5615 694.8219 695.2220 695.9942 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.904020 0.472355 0.468205 0.460316 0.463470 0.454231 -0.946688 0.444989 -0.917358 0.460960 0.448338 0.457783 -0.916364 0.460007 -0.916626 0.458588 -0.914328 0.466140 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9040 0.5276 0.5318 0.5397 0.5365 0.5458 8.9467 0.5550 8.9174 0.5390 0.5517 0.5422 8.9164 0.5400 8.9166 0.5414 8.9143 0.5339 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 -0.9040 0.4724 0.4682 0.4603 0.4635 0.4542 -0.9467 0.4450 -0.9174 0.4610 0.4483 0.4578 -0.9164 0.4600 -0.9166 0.4586 -0.9143 0.4661 1.6804 0.8040 0.7655 0.8154 0.8125 0.7825 1.5271 0.7869 1.6247 0.8156 0.8227 0.7744 1.6299 0.7723 1.6250 0.7738 1.6302 0.8072 1.6804 0.8040 0.7655 0.8154 0.8125 0.7825 1.5271 0.7869 1.6247 0.8156 0.8227 0.7744 1.6299 0.7723 1.6250 0.7738 1.6302 0.8072 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6217 0.7635 0.1130 0.1413 0.1799 0.6534 0.1617 0.1674 0.6451 0.7719 0.7904 0.7087 0.6496 0.7753 0.1655 0.7735 0.7749 0.6636 0 1 0 2 0 10 0 17 1 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 8 9 8 11 9 14 12 13 14 15 16 17 -0.005295604 -457.672706263770 0.51118 0.20150 0.71268 -0.59768 -0.16109 -0.75877 -1.47967 0.05034 -1.42933 1.76823 4.49448 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 O H H H H H O H O H H H O H O H O H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1771,-1.125,-.6218;-.8805,-1.3121,.3053;-1.3005,-1.9801,-1.0444;1.2812,1.3603,-.5444;.5946,-1.2148,1.8185;-.3648,1.4427,-1.9608;-3.0953,.9091,-.9818;-3.1904,.9277,-1.9378;2.178,-.6096,1.639;2.0589,.2282,1.132;-2.4854,.1692,-.8223;2.5949,-1.2107,1.0137;-.3326,-1.5518,1.8656;-.8028,-.896,2.3907;1.8149,1.6619,.2265;2.6807,1.8649,-.141;.3198,.773,-1.8563;-.1562,.018,-1.4447; 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 426 RIJ-ON(X) (HFX calculated with O(N)) on functions 426 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 60 Dim 114 ENuc 282.2553208313 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 3.143e-02 Time for diagonalization 0.004 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.019 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" 95.9964 AuxInfo=1/0/N:1;15;13;17;7;9/rA:18nOHHHHHOHOHHHOHOHOH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;/rC:-1.1771,-1.125,-.6218;-.8805,-1.3121,.3053;-1.3005,-1.9801,-1.0444;1.2812,1.3603,-.5444;.5946,-1.2148,1.8185;-.3648,1.4427,-1.9608;-3.0953,.9091,-.9818;-3.1904,.9277,-1.9378;2.178,-.6096,1.639;2.0589,.2282,1.132;-2.4854,.1692,-.8223;2.5949,-1.2107,1.0137;-.3326,-1.5518,1.8656;-.8028,-.896,2.3907;1.8149,1.6619,.2265;2.6807,1.8649,-.141;.3198,.773,-1.8563;-.1562,.018,-1.4447; 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 1345 GEPOL Volume 712.9058 GEPOL Surface-area 603.5293 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -457.71034060 282.25532083 -739.96566143 -1192.80254370 452.83688227 -0.06058865 -912.60707558 454.89673498 2.00618515 29.999978909487 29.999978909487 59.999957818975 -30.074790913614 -2.676570702405 -32.751361616019 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.2581 -530.0885 -530.0760 -530.0382 -530.0313 -529.6254 -30.4994 -30.1948 -30.1453 -29.7211 -29.6143 -29.5558 -16.1112 -15.8985 -15.8865 -15.8354 -15.7992 -15.5142 -13.2683 -12.9115 -12.2981 -12.0789 -11.8677 -11.4076 -10.1681 -10.0470 -9.9928 -9.9186 -9.8937 -9.6849 3.1480 4.1485 4.4997 5.2321 5.4805 5.8315 7.6480 8.1602 8.6483 8.9971 9.7907 10.1079 22.5823 22.8131 23.2917 23.6508 23.9016 24.4386 25.1060 25.3523 25.8171 26.0885 26.6290 26.7959 27.2820 27.5756 27.8165 28.2769 28.9662 29.9874 30.5001 31.6119 31.8132 32.5404 32.7200 32.8726 33.2872 33.6521 34.2843 34.9303 36.7417 37.8927 47.0181 47.6237 47.8833 48.2166 48.3079 48.4885 48.5207 48.6336 48.6602 48.6986 48.7458 48.8541 48.9502 49.0694 49.2372 49.3970 49.4737 50.1144 51.5248 51.7508 53.5217 53.8856 54.2410 55.4143 67.9540 68.1240 68.6356 68.9329 69.5117 69.8294 73.9576 74.4689 74.9969 75.2469 75.6438 76.5012 687.9243 688.4070 691.5584 694.8164 695.2218 695.9933 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H -0.903939 0.472349 0.468194 0.460346 0.463475 0.454336 -0.946705 0.444979 -0.917375 0.460963 0.448342 0.457812 -0.916388 0.460016 -0.916641 0.458594 -0.914542 0.466186 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 O H H H H H O H O H H H O H O H O H 8.9039 0.5277 0.5318 0.5397 0.5365 0.5457 8.9467 0.5550 8.9174 0.5390 0.5517 0.5422 8.9164 0.5400 8.9166 0.5414 8.9145 0.5338 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 -0.9039 0.4723 0.4682 0.4603 0.4635 0.4543 -0.9467 0.4450 -0.9174 0.4610 0.4483 0.4578 -0.9164 0.4600 -0.9166 0.4586 -0.9145 0.4662 1.6805 0.8040 0.7655 0.8154 0.8125 0.7824 1.5271 0.7869 1.6247 0.8156 0.8227 0.7744 1.6299 0.7723 1.6250 0.7738 1.6299 0.8071 1.6805 0.8040 0.7655 0.8154 0.8125 0.7824 1.5271 0.7869 1.6247 0.8156 0.8227 0.7744 1.6299 0.7723 1.6250 0.7738 1.6299 0.8071 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6217 0.7635 0.1130 0.1414 0.1799 0.6534 0.1617 0.1675 0.6451 0.7719 0.7904 0.7087 0.6496 0.7753 0.1655 0.7735 0.7749 0.6634 0 1 0 2 0 10 0 17 1 12 3 14 3 16 4 8 4 12 5 16 6 7 6 10 8 9 8 11 9 14 12 13 14 15 16 17 -0.005295604 -457.672734611314 0.51118 0.20133 0.71252 -0.59768 -0.16116 -0.75884 -1.47967 0.05047 -1.42919 1.76808 4.49411