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:-1.1025,-2.1377,1.3008;-.2084,-2.2336,.8897;-.974,-2.3598,2.2477;1.4361,.8976,.5474;-1.7341,.5472,1.1132;-1.7988,.7239,.1513;-1.9542,.9033,-1.6413;-2.1981,-.0128,-1.8171;-1.5167,-.409,1.1739;-1.0312,.9787,-1.9732;1.8498,.39,-.2005;2.7878,.5988,-.1741;1.3856,-2.2785,.1949;1.2926,-2.6343,-.697;1.5891,-1.323,.0684;.6064,1.0798,-2.5385;.784,2.0186,-2.6827;1.0981,.8568,-1.7136;.6082,1.6677,1.7692;-.2859,1.2831,1.5841;.8923,1.2467,2.5863; 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 379.8928565026 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 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 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:-1.1025,-2.1377,1.3008;-.2084,-2.2336,.8897;-.974,-2.3598,2.2477;1.4361,.8976,.5474;-1.7341,.5472,1.1132;-1.7988,.7239,.1513;-1.9542,.9033,-1.6413;-2.1981,-.0128,-1.8171;-1.5167,-.409,1.1739;-1.0312,.9787,-1.9732;1.8498,.39,-.2005;2.7878,.5988,-.1741;1.3856,-2.2785,.1949;1.2926,-2.6343,-.697;1.5891,-1.323,.0684;.6064,1.0798,-2.5385;.784,2.0186,-2.6827;1.0981,.8568,-1.7136;.6082,1.6677,1.7692;-.2859,1.2831,1.5841;.8923,1.2467,2.5863; 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 1535 GEPOL Volume 825.0797 GEPOL Surface-area 678.3875 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00583563 379.89285650 -913.89869213 -1492.93532926 579.03663713 -0.06705082 -1064.61784675 530.61201113 2.00639606 34.999982302190 34.999982302190 69.999964604379 -35.073829925971 -3.125470441870 -38.199300367840 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 -530.4114 -530.0815 -530.0723 -530.0541 -529.9925 -529.9455 -529.6851 -30.5600 -30.1251 -30.0599 -30.0415 -29.6534 -29.5979 -29.3088 -16.2346 -15.8943 -15.8589 -15.7975 -15.7433 -15.6569 -15.5564 -13.1679 -12.9211 -12.7117 -12.1407 -11.9549 -11.8539 -11.4683 -10.2192 -10.0236 -9.9604 -9.9425 -9.8609 -9.8276 -9.6508 3.0549 4.2752 4.4628 4.7068 5.2493 5.5010 6.7340 7.8994 8.0031 8.7763 9.2813 9.4712 9.9544 10.0511 22.2279 23.0047 23.1039 23.5228 23.7553 24.1413 24.6796 24.9765 25.3708 25.6346 26.1582 26.2547 26.9017 27.2475 27.4506 27.6368 28.1931 28.5040 28.6111 29.2307 31.1292 31.2356 31.4318 31.7535 32.0651 32.1162 32.7438 33.2367 33.3971 33.6531 33.9034 35.3229 35.8786 37.4629 40.2290 47.1692 47.9545 47.9785 48.1317 48.2988 48.3514 48.3814 48.5345 48.6264 48.6626 48.7503 48.7609 48.8468 48.9335 48.9707 49.0755 49.1406 49.3904 49.4645 49.5500 51.0474 51.6544 52.0440 53.4728 54.0266 54.1168 54.3195 55.3872 67.8865 68.3751 68.7031 68.9330 69.1625 69.9348 71.2408 73.9888 74.4447 74.8865 74.9866 75.2410 75.6904 76.0582 687.4553 689.1604 690.5249 694.6954 694.8418 695.7944 696.5196 -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 -0.918328 0.458116 0.455795 0.473717 -0.955772 0.447630 -0.918964 0.454552 0.447965 0.456813 -0.897143 0.471689 -0.914793 0.459306 0.464997 -0.913981 0.459192 0.465189 -0.917658 0.462584 0.459093 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 8.9183 0.5419 0.5442 0.5263 8.9558 0.5524 8.9190 0.5454 0.5520 0.5432 8.8971 0.5283 8.9148 0.5407 0.5350 8.9140 0.5408 0.5348 8.9177 0.5374 0.5409 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 -0.9183 0.4581 0.4558 0.4737 -0.9558 0.4476 -0.9190 0.4546 0.4480 0.4568 -0.8971 0.4717 -0.9148 0.4593 0.4650 -0.9140 0.4592 0.4652 -0.9177 0.4626 0.4591 1.6164 0.8169 0.7766 0.8021 1.5817 0.8266 1.6159 0.7773 0.8271 0.8195 1.6976 0.7618 1.6280 0.7732 0.8072 1.6294 0.7736 0.8062 1.6284 0.8142 0.7737 1.6164 0.8169 0.7766 0.8021 1.5817 0.8266 1.6159 0.7773 0.8271 0.8195 1.6976 0.7618 1.6280 0.7732 0.8072 1.6294 0.7736 0.8062 1.6284 0.8142 0.7737 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6580 0.7776 0.1508 0.1585 0.6131 0.1853 0.6799 0.6750 0.1778 0.1480 0.7778 0.6600 0.1602 0.7602 0.1412 0.1397 0.7745 0.6649 0.7746 0.6652 0.6368 0.7742 0 1 0 2 0 8 1 12 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 14 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.006815718 -533.957505574742 2.12144 0.38852 2.50996 -0.59240 0.00808 -0.58432 0.16292 -0.09168 0.07123 2.57806 6.55292 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:-1.1016,-2.1395,1.2958;-.2022,-2.2145,.9011;-.9755,-2.345,2.2294;1.4398,.8911,.5451;-1.7285,.5441,1.1182;-1.8068,.71,.1559;-1.9521,.8965,-1.628;-2.206,-.0082,-1.8385;-1.5202,-.4121,1.1882;-1.0339,.977,-1.9728;1.8559,.3876,-.204;2.7937,.6031,-.1773;1.3849,-2.2721,.1999;1.2835,-2.6342,-.686;1.5918,-1.3228,.0582;.6085,1.0819,-2.531;.7847,2.018,-2.6694;1.1011,.8557,-1.7122;.6103,1.6622,1.7628;-.2873,1.2878,1.5725;.8861,1.2368,2.5809; 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 380.5396913036 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 3.131e-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 0.011 sec Total time needed 0.016 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.1016,-2.1395,1.2958;-.2022,-2.2145,.9011;-.9755,-2.345,2.2294;1.4398,.8911,.5451;-1.7285,.5441,1.1182;-1.8068,.71,.1559;-1.9521,.8965,-1.628;-2.206,-.0082,-1.8385;-1.5202,-.4121,1.1882;-1.0339,.977,-1.9728;1.8559,.3876,-.204;2.7937,.6031,-.1773;1.3849,-2.2721,.1999;1.2835,-2.6342,-.686;1.5918,-1.3228,.0582;.6085,1.0819,-2.531;.7847,2.018,-2.6694;1.1011,.8557,-1.7122;.6103,1.6622,1.7628;-.2873,1.2878,1.5725;.8861,1.2368,2.5809; 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 1538 GEPOL Volume 823.6025 GEPOL Surface-area 677.1542 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00646110 380.53969130 -914.54615241 -1494.21040261 579.66425020 -0.06635928 -1064.69305346 530.68659236 2.00625580 34.999989751514 34.999989751514 69.999979503028 -35.083584788514 -3.126430572265 -38.210015360779 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 -530.4030 -530.0714 -530.0652 -530.0429 -529.9702 -529.9508 -529.6766 -30.5665 -30.1636 -30.1045 -30.0622 -29.7105 -29.6319 -29.3329 -16.2244 -15.9223 -15.8855 -15.7983 -15.7580 -15.7379 -15.5819 -13.1792 -12.9556 -12.7331 -12.1499 -11.9481 -11.8897 -11.4820 -10.2156 -10.0247 -9.9722 -9.9480 -9.8835 -9.8349 -9.6461 3.0823 4.3336 4.4910 4.7265 5.3182 5.5191 6.7722 7.9293 8.0720 8.8101 9.3530 9.5176 10.0116 10.0865 22.2131 22.9999 23.1111 23.5154 23.7214 24.1132 24.6919 25.0143 25.3735 25.6924 26.1664 26.2498 26.9406 27.2916 27.4709 27.7215 28.2054 28.5484 28.6804 29.2379 31.1427 31.2865 31.4875 31.8028 32.0694 32.1470 32.7534 33.2774 33.4128 33.7067 33.9569 35.3664 35.9158 37.4975 40.2802 47.2141 47.9656 47.9769 48.1291 48.2829 48.3389 48.3506 48.5278 48.5806 48.6550 48.7282 48.7448 48.8086 48.9048 48.9542 49.0527 49.1299 49.3789 49.4424 49.5395 51.0589 51.7212 52.0038 53.4701 54.0682 54.1341 54.3133 55.3704 68.0404 68.7593 68.8183 69.1150 69.2094 69.9208 71.3721 74.1532 74.6990 75.0015 75.1577 75.3613 75.8341 76.1898 687.5218 689.2096 690.6072 694.8101 694.8573 695.8483 696.5800 -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 -0.919179 0.458184 0.456138 0.473730 -0.956650 0.448541 -0.918507 0.454896 0.448325 0.457017 -0.897470 0.471564 -0.914919 0.459234 0.465392 -0.914410 0.459152 0.465374 -0.918213 0.462972 0.458829 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 8.9192 0.5418 0.5439 0.5263 8.9567 0.5515 8.9185 0.5451 0.5517 0.5430 8.8975 0.5284 8.9149 0.5408 0.5346 8.9144 0.5408 0.5346 8.9182 0.5370 0.5412 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 -0.9192 0.4582 0.4561 0.4737 -0.9567 0.4485 -0.9185 0.4549 0.4483 0.4570 -0.8975 0.4716 -0.9149 0.4592 0.4654 -0.9144 0.4592 0.4654 -0.9182 0.4630 0.4588 1.6160 0.8173 0.7757 0.8021 1.5813 0.8259 1.6169 0.7768 0.8269 0.8191 1.6970 0.7620 1.6279 0.7732 0.8069 1.6288 0.7735 0.8065 1.6279 0.8140 0.7739 1.6160 0.8173 0.7757 0.8021 1.5813 0.8259 1.6169 0.7768 0.8269 0.8191 1.6970 0.7620 1.6279 0.7732 0.8069 1.6288 0.7735 0.8065 1.6279 0.8140 0.7739 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6584 0.7774 0.1507 0.1590 0.6126 0.1857 0.6784 0.6750 0.1789 0.1488 0.7777 0.6603 0.1595 0.7603 0.1413 0.1399 0.7747 0.6648 0.7747 0.6654 0.6354 0.7744 0 1 0 2 0 8 1 12 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 14 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.006829063 -533.958125677449 2.07599 0.38185 2.45784 -0.56493 0.00638 -0.55856 0.12320 -0.09341 0.02979 2.52069 6.40708 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:-1.1033,-2.1375,1.2942;-.2051,-2.2034,.8982;-.9711,-2.334,2.2247;1.4442,.8886,.5392;-1.731,.5427,1.1183;-1.8087,.7033,.1549;-1.9553,.8929,-1.6215;-2.2114,-.0051,-1.857;-1.5208,-.4121,1.1932;-1.0348,.9787,-1.9584;1.8652,.3858,-.2078;2.8016,.6087,-.1801;1.3862,-2.2683,.2084;1.2754,-2.6317,-.6754;1.5963,-1.3214,.0609;.6072,1.084,-2.5258;.7835,2.02,-2.6586;1.1024,.8524,-1.7113;.6077,1.6544,1.7541;-.2884,1.2742,1.5662;.8865,1.2312,2.5724; 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 380.8593110022 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 3.113e-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 0.004 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:-1.1033,-2.1375,1.2942;-.2051,-2.2034,.8982;-.9711,-2.334,2.2247;1.4442,.8886,.5392;-1.731,.5427,1.1183;-1.8087,.7033,.1549;-1.9553,.8929,-1.6215;-2.2114,-.0051,-1.857;-1.5208,-.4121,1.1932;-1.0348,.9787,-1.9584;1.8652,.3858,-.2078;2.8016,.6087,-.1801;1.3862,-2.2683,.2084;1.2754,-2.6317,-.6754;1.5963,-1.3214,.0609;.6072,1.084,-2.5258;.7835,2.02,-2.6586;1.1024,.8524,-1.7113;.6077,1.6544,1.7541;-.2884,1.2742,1.5662;.8865,1.2312,2.5724; 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 1538 GEPOL Volume 823.0273 GEPOL Surface-area 676.5198 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00660604 380.85931100 -914.86591705 -1494.81939748 579.95348043 -0.06648823 -1064.70597769 530.69937165 2.00623184 34.999989792220 34.999989792220 69.999979584439 -35.085651978244 -3.126760173021 -38.212412151265 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 -530.4041 -530.0600 -530.0556 -530.0372 -529.9554 -529.9385 -529.6683 -30.5687 -30.1746 -30.1148 -30.0660 -29.7251 -29.6352 -29.3341 -16.2214 -15.9241 -15.8868 -15.7944 -15.7735 -15.7375 -15.5955 -13.1838 -12.9634 -12.7356 -12.1530 -11.9462 -11.9000 -11.4884 -10.2144 -10.0195 -9.9713 -9.9460 -9.8795 -9.8371 -9.6459 3.0884 4.3445 4.5004 4.7373 5.3355 5.5273 6.7860 7.9424 8.0948 8.8298 9.3802 9.5397 10.0394 10.1110 22.1947 22.9977 23.1153 23.5102 23.7171 24.0993 24.6906 25.0282 25.3840 25.7078 26.1714 26.2464 26.9513 27.3050 27.4697 27.7408 28.2273 28.5708 28.7251 29.2376 31.1506 31.3314 31.5201 31.8344 32.0934 32.1390 32.7587 33.2948 33.4380 33.7188 33.9657 35.4101 35.9408 37.5320 40.3342 47.2420 47.9745 47.9845 48.1320 48.2734 48.3315 48.3558 48.5262 48.5730 48.6589 48.7264 48.7412 48.7914 48.8977 48.9537 49.0557 49.1329 49.3886 49.4408 49.5482 51.0567 51.7450 51.9703 53.4477 54.0893 54.1466 54.2956 55.3625 68.0707 68.7469 68.8995 69.1358 69.2709 69.9450 71.4726 74.2146 74.7732 75.0158 75.2419 75.4095 75.8843 76.2459 687.5574 689.2355 690.6525 694.8607 694.8952 695.8753 696.6490 -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 -0.918569 0.457867 0.456057 0.473824 -0.957151 0.449016 -0.917997 0.455146 0.448480 0.457070 -0.897765 0.471569 -0.914823 0.459143 0.465444 -0.914343 0.458961 0.465342 -0.918812 0.462953 0.458587 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 8.9186 0.5421 0.5439 0.5262 8.9572 0.5510 8.9180 0.5449 0.5515 0.5429 8.8978 0.5284 8.9148 0.5409 0.5346 8.9143 0.5410 0.5347 8.9188 0.5370 0.5414 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 -0.9186 0.4579 0.4561 0.4738 -0.9572 0.4490 -0.9180 0.4551 0.4485 0.4571 -0.8978 0.4716 -0.9148 0.4591 0.4654 -0.9143 0.4590 0.4653 -0.9188 0.4630 0.4586 1.6171 0.8179 0.7756 0.8019 1.5812 0.8255 1.6178 0.7766 0.8269 0.8190 1.6967 0.7620 1.6283 0.7732 0.8070 1.6288 0.7737 0.8067 1.6269 0.8141 0.7741 1.6171 0.8179 0.7756 0.8019 1.5812 0.8255 1.6178 0.7766 0.8269 0.8190 1.6967 0.7620 1.6283 0.7732 0.8070 1.6288 0.7737 0.8067 1.6269 0.8141 0.7741 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6587 0.7776 0.1513 0.1594 0.6121 0.1860 0.6772 0.6743 0.1806 0.1497 0.7776 0.6604 0.1593 0.7604 0.1414 0.1400 0.7748 0.6648 0.7749 0.6655 0.6338 0.7746 0 1 0 2 0 8 1 12 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 14 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.006842026 -533.958218001808 2.07735 0.37720 2.45455 -0.54831 0.00380 -0.54452 0.10763 -0.09717 0.01046 2.51425 6.39071 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:-1.1047,-2.1366,1.2924;-.2045,-2.1942,.901;-.9713,-2.3174,2.2255;1.4527,.8836,.5326;-1.7315,.5394,1.1183;-1.8173,.6955,.1542;-1.9577,.8904,-1.613;-2.2225,.0018,-1.8739;-1.5232,-.4155,1.195;-1.0379,.9771,-1.9506;1.8796,.3833,-.213;2.8139,.6152,-.184;1.3889,-2.264,.2181;1.266,-2.6286,-.6637;1.6052,-1.3196,.0649;.606,1.089,-2.518;.7801,2.0262,-2.6435;1.1055,.8512,-1.7085;.6079,1.6428,1.7426;-.2909,1.2674,1.5516;.8821,1.2164,2.5608; 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 381.1753603027 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 3.093e-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 0.013 sec Total time needed 0.018 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-1.1047,-2.1366,1.2924;-.2045,-2.1942,.901;-.9713,-2.3174,2.2255;1.4527,.8836,.5326;-1.7315,.5394,1.1183;-1.8173,.6955,.1542;-1.9577,.8904,-1.613;-2.2225,.0018,-1.8739;-1.5232,-.4155,1.195;-1.0379,.9771,-1.9506;1.8796,.3833,-.213;2.8139,.6152,-.184;1.3889,-2.264,.2181;1.266,-2.6286,-.6637;1.6052,-1.3196,.0649;.606,1.089,-2.518;.7801,2.0262,-2.6435;1.1055,.8512,-1.7085;.6079,1.6428,1.7426;-.2909,1.2674,1.5516;.8821,1.2164,2.5608; 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 1538 GEPOL Volume 822.5360 GEPOL Surface-area 675.9650 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00677408 381.17536030 -915.18213438 -1495.45286103 580.27072665 -0.06633441 -1064.71205286 530.70527877 2.00622096 34.999995208902 34.999995208902 69.999990417804 -35.086415525937 -3.127030246786 -38.213445772722 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 -530.4014 -530.0606 -530.0509 -530.0288 -529.9633 -529.9461 -529.6614 -30.5687 -30.1801 -30.1207 -30.0630 -29.7335 -29.6330 -29.3267 -16.2200 -15.9194 -15.8852 -15.7925 -15.7770 -15.7360 -15.5971 -13.1884 -12.9770 -12.7387 -12.1541 -11.9395 -11.9141 -11.4895 -10.2114 -10.0155 -9.9719 -9.9439 -9.8793 -9.8403 -9.6386 3.0930 4.3425 4.5034 4.7479 5.3369 5.5319 6.7985 7.9532 8.1068 8.8430 9.3987 9.5531 10.0728 10.1336 22.1775 22.9894 23.1233 23.4987 23.7013 24.0725 24.6868 25.0222 25.3863 25.7122 26.1620 26.2332 26.9560 27.3193 27.4589 27.7361 28.2459 28.5878 28.7545 29.2434 31.1532 31.3619 31.5407 31.8673 32.1064 32.1334 32.7598 33.3143 33.4497 33.7273 33.9785 35.4236 35.9736 37.5643 40.3530 47.2738 47.9776 47.9930 48.1338 48.2675 48.3304 48.3602 48.5262 48.5669 48.6693 48.7256 48.7409 48.7727 48.8883 48.9520 49.0552 49.1371 49.3903 49.4357 49.5584 51.0590 51.7818 51.9230 53.4242 54.1007 54.1513 54.2727 55.3440 68.0810 68.7452 68.9138 69.1276 69.2789 69.9625 71.5706 74.2670 74.7915 75.0357 75.2886 75.4681 75.9578 76.3332 687.5813 689.2527 690.6773 694.8771 694.9399 695.8996 696.7181 -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 -0.918440 0.457869 0.456202 0.474042 -0.958009 0.449699 -0.917523 0.455465 0.448611 0.457239 -0.898074 0.471556 -0.914811 0.459105 0.465525 -0.914531 0.458833 0.465325 -0.919447 0.463030 0.458333 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 8.9184 0.5421 0.5438 0.5260 8.9580 0.5503 8.9175 0.5445 0.5514 0.5428 8.8981 0.5284 8.9148 0.5409 0.5345 8.9145 0.5412 0.5347 8.9194 0.5370 0.5417 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 -0.9184 0.4579 0.4562 0.4740 -0.9580 0.4497 -0.9175 0.4555 0.4486 0.4572 -0.8981 0.4716 -0.9148 0.4591 0.4655 -0.9145 0.4588 0.4653 -0.9194 0.4630 0.4583 1.6176 0.8180 0.7754 0.8016 1.5809 0.8249 1.6188 0.7763 0.8269 0.8187 1.6965 0.7621 1.6285 0.7732 0.8070 1.6284 0.7738 0.8068 1.6261 0.8141 0.7743 1.6176 0.8180 0.7754 0.8016 1.5809 0.8249 1.6188 0.7763 0.8269 0.8187 1.6965 0.7621 1.6285 0.7732 0.8070 1.6284 0.7738 0.8068 1.6261 0.8141 0.7743 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.6585 0.7775 0.1522 0.1597 0.6113 0.1865 0.6755 0.6734 0.1825 0.1507 0.7775 0.6604 0.1590 0.7604 0.1416 0.1404 0.7748 0.6646 0.7750 0.6654 0.6319 0.7747 0 1 0 2 0 8 1 12 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 14 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.006852651 -533.958288616504 2.04849 0.37164 2.42012 -0.52406 0.00127 -0.52279 0.08888 -0.10159 -0.01270 2.47598 6.29344 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:-1.1059,-2.134,1.2946;-.2022,-2.1844,.9099;-.9734,-2.2925,2.2336;1.4656,.8751,.523;-1.7368,.535,1.1127;-1.8255,.687,.1474;-1.9652,.8905,-1.6069;-2.237,.0126,-1.8917;-1.5303,-.4207,1.1918;-1.0433,.9781,-1.9378;1.902,.3795,-.2211;2.8331,.6238,-.1896;1.3924,-2.2582,.2321;1.2555,-2.6249,-.647;1.6204,-1.3173,.0717;.6024,1.0984,-2.5056;.7722,2.0381,-2.6202;1.1113,.852,-1.7039;.6054,1.6232,1.723;-.2942,1.2459,1.5322;.8798,1.1963,2.5408; 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 381.5406909488 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 3.062e-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" 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:-1.1059,-2.134,1.2946;-.2022,-2.1844,.9099;-.9734,-2.2925,2.2336;1.4656,.8751,.523;-1.7368,.535,1.1127;-1.8255,.687,.1474;-1.9652,.8905,-1.6069;-2.237,.0126,-1.8917;-1.5303,-.4207,1.1918;-1.0433,.9781,-1.9378;1.902,.3795,-.2211;2.8331,.6238,-.1896;1.3924,-2.2582,.2321;1.2555,-2.6249,-.647;1.6204,-1.3173,.0717;.6024,1.0984,-2.5056;.7722,2.0381,-2.6202;1.1113,.852,-1.7039;.6054,1.6232,1.723;-.2942,1.2459,1.5322;.8798,1.1963,2.5408; 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 1534 GEPOL Volume 821.7998 GEPOL Surface-area 675.0239 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00697839 381.54069095 -915.54766934 -1496.18289255 580.63522322 -0.06641672 -1064.71264917 530.70567078 2.00622060 35.000002935983 35.000002935983 70.000005871965 -35.086374401855 -3.127320979128 -38.213695380983 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 -530.3982 -530.0628 -530.0511 -530.0199 -529.9681 -529.9641 -529.6560 -30.5675 -30.1799 -30.1261 -30.0581 -29.7381 -29.6271 -29.3143 -16.2218 -15.9044 -15.8831 -15.7930 -15.7677 -15.7445 -15.5949 -13.1917 -12.9870 -12.7411 -12.1537 -11.9376 -11.9232 -11.4916 -10.2062 -10.0101 -9.9720 -9.9421 -9.8784 -9.8416 -9.6331 3.0955 4.3338 4.5058 4.7631 5.3338 5.5356 6.8159 7.9633 8.1121 8.8632 9.4085 9.5625 10.1141 10.1628 22.1519 22.9863 23.1339 23.4891 23.6900 24.0563 24.6735 25.0110 25.3921 25.7113 26.1500 26.2137 26.9628 27.3300 27.4411 27.7138 28.2714 28.6043 28.7784 29.2451 31.1460 31.3945 31.5673 31.9062 32.0973 32.1573 32.7597 33.3487 33.4693 33.7422 33.9908 35.4325 35.9890 37.6066 40.3770 47.3178 47.9813 48.0104 48.1363 48.2682 48.3315 48.3659 48.5263 48.5687 48.6781 48.7302 48.7455 48.7550 48.8802 48.9488 49.0554 49.1452 49.3927 49.4359 49.5773 51.0539 51.7955 51.8756 53.3830 54.0833 54.1726 54.2348 55.3236 68.0950 68.7543 68.8873 69.1019 69.3196 69.9969 71.7047 74.3035 74.7873 75.0479 75.3064 75.4959 76.0223 76.4762 687.6075 689.2701 690.6987 694.8883 695.0032 695.9297 696.8230 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 -0.918259 0.457943 0.456387 0.474426 -0.959045 0.450457 -0.916975 0.455904 0.448843 0.457496 -0.898531 0.471565 -0.914830 0.459088 0.465573 -0.914806 0.458695 0.465281 -0.920273 0.463010 0.458051 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 8.9183 0.5421 0.5436 0.5256 8.9590 0.5495 8.9170 0.5441 0.5512 0.5425 8.8985 0.5284 8.9148 0.5409 0.5344 8.9148 0.5413 0.5347 8.9203 0.5370 0.5419 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 -0.9183 0.4579 0.4564 0.4744 -0.9590 0.4505 -0.9170 0.4559 0.4488 0.4575 -0.8985 0.4716 -0.9148 0.4591 0.4656 -0.9148 0.4587 0.4653 -0.9203 0.4630 0.4581 1.6183 0.8180 0.7752 0.8010 1.5805 0.8243 1.6200 0.7760 0.8266 0.8184 1.6962 0.7622 1.6286 0.7731 0.8071 1.6280 0.7739 0.8069 1.6249 0.8143 0.7745 1.6183 0.8180 0.7752 0.8010 1.5805 0.8243 1.6200 0.7760 0.8266 0.8184 1.6962 0.7622 1.6286 0.7731 0.8071 1.6280 0.7739 0.8069 1.6249 0.8143 0.7745 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.6580 0.7773 0.1534 0.1601 0.6097 0.1874 0.6732 0.6719 0.1854 0.1524 0.7772 0.6602 0.1587 0.7604 0.1421 0.1410 0.7748 0.6643 0.7751 0.6650 0.6292 0.7749 0 1 0 2 0 8 1 12 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 14 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.006867342 -533.958355129100 2.03371 0.36540 2.39911 -0.49906 -0.00213 -0.50119 0.08546 -0.10717 -0.02171 2.45099 6.22993 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:-1.1035,-2.1284,1.3066;-.1985,-2.1807,.9237;-.9749,-2.2784,2.2483;1.4761,.8684,.5111;-1.7429,.5306,1.1051;-1.8371,.6846,.1398;-1.9711,.8952,-1.6053;-2.2524,.0258,-1.9046;-1.5362,-.426,1.1806;-1.0481,.9797,-1.934;1.9219,.3738,-.229;2.8503,.627,-.1946;1.3953,-2.2553,.2449;1.2544,-2.6238,-.6324;1.6326,-1.3167,.0811;.5991,1.1096,-2.4933;.7613,2.0522,-2.5992;1.116,.8591,-1.6973;.6061,1.6024,1.7046;-.2976,1.2331,1.5108;.8755,1.1712,2.5219; 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 381.8063075543 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 3.039e-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 0.017 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" 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:-1.1035,-2.1284,1.3066;-.1985,-2.1807,.9237;-.9749,-2.2784,2.2483;1.4761,.8684,.5111;-1.7429,.5306,1.1051;-1.8371,.6846,.1398;-1.9711,.8952,-1.6053;-2.2524,.0258,-1.9046;-1.5362,-.426,1.1806;-1.0481,.9797,-1.934;1.9219,.3738,-.229;2.8503,.627,-.1946;1.3953,-2.2553,.2449;1.2544,-2.6238,-.6324;1.6326,-1.3167,.0811;.5991,1.1096,-2.4933;.7613,2.0522,-2.5992;1.116,.8591,-1.6973;.6061,1.6024,1.7046;-.2976,1.2331,1.5108;.8755,1.1712,2.5219; 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 1530 GEPOL Volume 821.0051 GEPOL Surface-area 674.0158 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00712726 381.80630755 -915.81343481 -1496.72784018 580.91440537 -0.06616799 -1064.70899095 530.70186369 2.00622810 35.000010951555 35.000010951555 70.000021903109 -35.086084956381 -3.127565151669 -38.213650108049 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 -530.3922 -530.0601 -530.0528 -530.0154 -529.9723 -529.9673 -529.6464 -30.5659 -30.1776 -30.1272 -30.0515 -29.7379 -29.6204 -29.2995 -16.2301 -15.8879 -15.8826 -15.8002 -15.7688 -15.7505 -15.5932 -13.1935 -12.9962 -12.7410 -12.1470 -11.9338 -11.9177 -11.4840 -10.2022 -10.0069 -9.9711 -9.9391 -9.8775 -9.8414 -9.6228 3.0998 4.3264 4.5090 4.7774 5.3309 5.5399 6.8304 7.9753 8.1161 8.8763 9.4169 9.5668 10.1492 10.1878 22.1471 22.9817 23.1472 23.4906 23.6791 24.0423 24.6564 24.9987 25.3904 25.7118 26.1327 26.1885 26.9652 27.3369 27.4330 27.6807 28.2810 28.6074 28.7717 29.2529 31.1439 31.4223 31.5809 31.9436 32.1077 32.1765 32.7658 33.3837 33.4724 33.7704 34.0031 35.4291 36.0043 37.6282 40.3435 47.3509 47.9842 48.0196 48.1417 48.2743 48.3355 48.3762 48.5289 48.5746 48.6783 48.7348 48.7421 48.7481 48.8769 48.9450 49.0533 49.1541 49.3876 49.4314 49.5904 51.0660 51.7960 51.8986 53.3511 54.0468 54.1923 54.2175 55.3104 68.1025 68.7772 68.8675 69.1000 69.3204 70.0284 71.8453 74.3397 74.7852 75.0749 75.3218 75.5119 76.1018 76.5633 687.6266 689.2871 690.7129 694.9047 695.0310 695.9588 696.8925 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 -0.918073 0.458187 0.456562 0.474981 -0.960187 0.451017 -0.916963 0.456240 0.449077 0.457796 -0.899064 0.471518 -0.914868 0.459054 0.465522 -0.914936 0.458627 0.465208 -0.920621 0.462931 0.457994 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 8.9181 0.5418 0.5434 0.5250 8.9602 0.5490 8.9170 0.5438 0.5509 0.5422 8.8991 0.5285 8.9149 0.5409 0.5345 8.9149 0.5414 0.5348 8.9206 0.5371 0.5420 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 -0.9181 0.4582 0.4566 0.4750 -0.9602 0.4510 -0.9170 0.4562 0.4491 0.4578 -0.8991 0.4715 -0.9149 0.4591 0.4655 -0.9149 0.4586 0.4652 -0.9206 0.4629 0.4580 1.6187 0.8177 0.7751 0.8001 1.5798 0.8238 1.6204 0.7757 0.8264 0.8181 1.6959 0.7624 1.6286 0.7730 0.8072 1.6278 0.7739 0.8071 1.6244 0.8146 0.7745 1.6187 0.8177 0.7751 0.8001 1.5798 0.8238 1.6204 0.7757 0.8264 0.8181 1.6959 0.7624 1.6286 0.7730 0.8072 1.6278 0.7739 0.8071 1.6244 0.8146 0.7745 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.6574 0.7770 0.1544 0.1603 0.6079 0.1883 0.6715 0.6705 0.1874 0.1535 0.7769 0.6597 0.1588 0.7604 0.1426 0.1418 0.7747 0.6639 0.7751 0.6644 0.6274 0.7748 0 1 0 2 0 8 1 12 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 14 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.006876086 -533.958389185998 2.00704 0.36296 2.37000 -0.48293 -0.00539 -0.48832 0.07333 -0.10895 -0.03562 2.42005 6.15127 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:-1.0985,-2.1239,1.3183;-.1923,-2.1789,.9373;-.9745,-2.2741,2.2603;1.4797,.8599,.5087;-1.7492,.5298,1.0971;-1.8394,.6814,.1311;-1.9751,.9027,-1.6104;-2.2606,.036,-1.914;-1.544,-.4275,1.1783;-1.0503,.9852,-1.9353;1.9282,.3705,-.2337;2.8559,.6252,-.1975;1.3985,-2.2558,.2518;1.2596,-2.6294,-.6238;1.6379,-1.3187,.0827;.5955,1.1195,-2.4873;.7543,2.0634,-2.5857;1.1181,.8632,-1.6962;.605,1.5919,1.6942;-.2987,1.2223,1.5023;.8761,1.1607,2.5108; 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 381.8468397403 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 3.026e-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:-1.0985,-2.1239,1.3183;-.1923,-2.1789,.9373;-.9745,-2.2741,2.2603;1.4797,.8599,.5087;-1.7492,.5298,1.0971;-1.8394,.6814,.1311;-1.9751,.9027,-1.6104;-2.2606,.036,-1.914;-1.544,-.4275,1.1783;-1.0503,.9852,-1.9353;1.9282,.3705,-.2337;2.8559,.6252,-.1975;1.3985,-2.2558,.2518;1.2596,-2.6294,-.6238;1.6379,-1.3187,.0827;.5955,1.1195,-2.4873;.7543,2.0634,-2.5857;1.1181,.8632,-1.6962;.605,1.5919,1.6942;-.2987,1.2223,1.5023;.8761,1.1607,2.5108; 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 1534 GEPOL Volume 820.4985 GEPOL Surface-area 673.4968 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00717399 381.84683974 -915.85401373 -1496.81884556 580.96483183 -0.06619420 -1064.70601772 530.69884374 2.00623391 35.000014543887 35.000014543887 70.000029087775 -35.085905903696 -3.127657222774 -38.213563126470 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 -530.3839 -530.0596 -530.0525 -530.0203 -529.9727 -529.9647 -529.6340 -30.5656 -30.1753 -30.1231 -30.0525 -29.7345 -29.6181 -29.2907 -16.2341 -15.8828 -15.8814 -15.8064 -15.7735 -15.7556 -15.5947 -13.1915 -12.9914 -12.7409 -12.1451 -11.9293 -11.9083 -11.4794 -10.1963 -10.0072 -9.9714 -9.9409 -9.8767 -9.8394 -9.6180 3.1035 4.3222 4.5114 4.7838 5.3293 5.5420 6.8329 7.9794 8.1208 8.8886 9.4182 9.5682 10.1659 10.1985 22.1446 22.9907 23.1560 23.4982 23.6828 24.0505 24.6482 24.9936 25.3809 25.7107 26.1288 26.1774 26.9695 27.3375 27.4314 27.6648 28.2766 28.6046 28.7683 29.2385 31.1375 31.4328 31.5934 31.9596 32.1180 32.1782 32.7589 33.4079 33.4827 33.7763 34.0047 35.4154 35.9848 37.6404 40.3327 47.3716 47.9851 48.0238 48.1497 48.2772 48.3364 48.3824 48.5350 48.5861 48.6693 48.7360 48.7406 48.7504 48.8784 48.9441 49.0515 49.1588 49.3855 49.4327 49.5981 51.0603 51.7887 51.9249 53.3409 54.0340 54.1747 54.2231 55.3185 68.1119 68.7898 68.8760 69.1178 69.3489 70.0443 71.8837 74.3400 74.7873 75.1085 75.3175 75.4913 76.1126 76.6352 687.6365 689.2955 690.7115 694.9144 695.0521 695.9821 696.9165 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 -0.918151 0.458285 0.456600 0.475201 -0.960334 0.450949 -0.917333 0.456300 0.449178 0.458044 -0.899298 0.471404 -0.914888 0.459039 0.465493 -0.914838 0.458679 0.465221 -0.920500 0.462792 0.458158 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 8.9182 0.5417 0.5434 0.5248 8.9603 0.5491 8.9173 0.5437 0.5508 0.5420 8.8993 0.5286 8.9149 0.5410 0.5345 8.9148 0.5413 0.5348 8.9205 0.5372 0.5418 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 -0.9182 0.4583 0.4566 0.4752 -0.9603 0.4509 -0.9173 0.4563 0.4492 0.4580 -0.8993 0.4714 -0.9149 0.4590 0.4655 -0.9148 0.4587 0.4652 -0.9205 0.4628 0.4582 1.6186 0.8175 0.7751 0.7997 1.5797 0.8240 1.6201 0.7757 0.8262 0.8179 1.6956 0.7625 1.6285 0.7731 0.8073 1.6280 0.7738 0.8071 1.6245 0.8149 0.7743 1.6186 0.8175 0.7751 0.7997 1.5797 0.8240 1.6201 0.7757 0.8262 0.8179 1.6956 0.7625 1.6285 0.7731 0.8073 1.6280 0.7738 0.8071 1.6245 0.8149 0.7743 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6573 0.7769 0.1544 0.1602 0.6069 0.1889 0.6710 0.6703 0.1880 0.1541 0.7768 0.6589 0.1593 0.7605 0.1428 0.1422 0.7748 0.6638 0.7750 0.6642 0.6271 0.7746 0 1 0 2 0 8 1 12 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 14 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.006876339 -533.958401464342 2.00842 0.36503 2.37345 -0.49978 -0.00540 -0.50517 0.08224 -0.10778 -0.02554 2.42675 6.16831 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:-1.0985,-2.1239,1.3183;-.1923,-2.1789,.9373;-.9745,-2.2741,2.2603;1.4797,.8599,.5087;-1.7492,.5298,1.0971;-1.8394,.6814,.1311;-1.9751,.9027,-1.6104;-2.2606,.036,-1.914;-1.544,-.4275,1.1783;-1.0503,.9852,-1.9353;1.9282,.3705,-.2337;2.8559,.6252,-.1975;1.3985,-2.2558,.2518;1.2596,-2.6294,-.6238;1.6379,-1.3187,.0827;.5955,1.1195,-2.4873;.7543,2.0634,-2.5857;1.1181,.8632,-1.6962;.605,1.5919,1.6942;-.2987,1.2223,1.5023;.8761,1.1607,2.5108; 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 381.8468397403 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 3.026e-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:-1.0985,-2.1239,1.3183;-.1923,-2.1789,.9373;-.9745,-2.2741,2.2603;1.4797,.8599,.5087;-1.7492,.5298,1.0971;-1.8394,.6814,.1311;-1.9751,.9027,-1.6104;-2.2606,.036,-1.914;-1.544,-.4275,1.1783;-1.0503,.9852,-1.9353;1.9282,.3705,-.2337;2.8559,.6252,-.1975;1.3985,-2.2558,.2518;1.2596,-2.6294,-.6238;1.6379,-1.3187,.0827;.5955,1.1195,-2.4873;.7543,2.0634,-2.5857;1.1181,.8632,-1.6962;.605,1.5919,1.6942;-.2987,1.2223,1.5023;.8761,1.1607,2.5108; 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 1534 GEPOL Volume 820.4985 GEPOL Surface-area 673.4968 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00718508 381.84683974 -915.85402482 -1496.81963830 580.96561348 -0.06619467 -1064.70677102 530.69958594 2.00623253 35.000014543288 35.000014543288 70.000029086577 -35.085927365937 -3.127658179588 -38.213585545525 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 -530.3861 -530.0597 -530.0530 -530.0177 -529.9739 -529.9646 -529.6411 -30.5660 -30.1756 -30.1237 -30.0527 -29.7348 -29.6182 -29.2925 -16.2347 -15.8832 -15.8812 -15.8066 -15.7737 -15.7557 -15.5968 -13.1917 -12.9919 -12.7412 -12.1449 -11.9303 -11.9084 -11.4798 -10.1967 -10.0074 -9.9715 -9.9407 -9.8771 -9.8399 -9.6198 3.1033 4.3221 4.5111 4.7840 5.3293 5.5421 6.8326 7.9791 8.1204 8.8884 9.4179 9.5678 10.1651 10.1981 22.1445 22.9907 23.1558 23.4979 23.6825 24.0498 24.6482 24.9932 25.3804 25.7104 26.1285 26.1772 26.9692 27.3372 27.4312 27.6643 28.2763 28.6043 28.7682 29.2378 31.1370 31.4325 31.5930 31.9593 32.1174 32.1778 32.7590 33.4076 33.4826 33.7759 34.0044 35.4149 35.9844 37.6402 40.3317 47.3712 47.9849 48.0236 48.1494 48.2774 48.3360 48.3820 48.5342 48.5858 48.6693 48.7356 48.7403 48.7503 48.8780 48.9439 49.0512 49.1574 49.3853 49.4326 49.5975 51.0601 51.7881 51.9247 53.3405 54.0333 54.1744 54.2228 55.3181 68.1117 68.7896 68.8759 69.1178 69.3491 70.0441 71.8824 74.3397 74.7869 75.1080 75.3173 75.4911 76.1112 76.6351 687.6357 689.2945 690.7112 694.9140 695.0526 695.9808 696.9128 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 -0.918147 0.458263 0.456619 0.475229 -0.960457 0.450991 -0.917356 0.456316 0.449228 0.458066 -0.899359 0.471421 -0.914891 0.459044 0.465483 -0.914843 0.458675 0.465233 -0.920454 0.462794 0.458146 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 8.9181 0.5417 0.5434 0.5248 8.9605 0.5490 8.9174 0.5437 0.5508 0.5419 8.8994 0.5286 8.9149 0.5410 0.5345 8.9148 0.5413 0.5348 8.9205 0.5372 0.5419 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 -0.9181 0.4583 0.4566 0.4752 -0.9605 0.4510 -0.9174 0.4563 0.4492 0.4581 -0.8994 0.4714 -0.9149 0.4590 0.4655 -0.9148 0.4587 0.4652 -0.9205 0.4628 0.4581 1.6186 0.8175 0.7751 0.7997 1.5795 0.8239 1.6201 0.7756 0.8261 0.8178 1.6955 0.7625 1.6285 0.7731 0.8073 1.6280 0.7738 0.8071 1.6246 0.8149 0.7743 1.6186 0.8175 0.7751 0.7997 1.5795 0.8239 1.6201 0.7756 0.8261 0.8178 1.6955 0.7625 1.6285 0.7731 0.8073 1.6280 0.7738 0.8071 1.6246 0.8149 0.7743 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6573 0.7769 0.1544 0.1602 0.6068 0.1889 0.6710 0.6703 0.1880 0.1541 0.7768 0.6588 0.1593 0.7605 0.1428 0.1422 0.7748 0.6638 0.7750 0.6641 0.6271 0.7746 0 1 0 2 0 8 1 12 3 10 3 18 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 14 10 17 12 13 12 14 15 16 15 17 18 19 18 20 -0.006876339 -533.958412558381 2.00842 0.36496 2.37339 -0.49978 -0.00538 -0.50515 0.08224 -0.10771 -0.02547 2.42668 6.16814