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:-.8996,.9929,-1.7081;-1.6175,.4651,-1.2972;-.5447,1.5175,-.9686;2.2287,.1527,-.5244;-1.0581,-.2593,1.837;-.4342,-.9619,1.5551;-2.7356,-.5129,-.3044;-2.1939,-.4369,.5137;-.6386,.5682,1.5508;-3.4951,.0585,-.1483;2.6373,.7148,.1658;2.6965,.1317,.9311;1.087,-.8353,-1.5053;1.3173,-1.2203,-2.3569;.3554,-.1946,-1.6784;.6398,-2.1991,.8486;.786,-1.7934,-.0298;.0575,-2.9459,.6835;.2632,1.9987,.6669;1.1624,1.6271,.5339;.3877,2.899,.9824; 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 395.4488004275 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 3.404e-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 0.022 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:-.8996,.9929,-1.7081;-1.6175,.4651,-1.2972;-.5447,1.5175,-.9686;2.2287,.1527,-.5244;-1.0581,-.2593,1.837;-.4342,-.9619,1.5551;-2.7356,-.5129,-.3044;-2.1939,-.4369,.5137;-.6386,.5682,1.5508;-3.4951,.0585,-.1483;2.6373,.7148,.1658;2.6965,.1317,.9311;1.087,-.8353,-1.5053;1.3173,-1.2203,-2.3569;.3554,-.1946,-1.6784;.6398,-2.1991,.8486;.786,-1.7934,-.0298;.0575,-2.9459,.6835;.2632,1.9987,.6669;1.1624,1.6271,.5339;.3877,2.899,.9824; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1547 GEPOL Volume 817.3270 GEPOL Surface-area 659.9307 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00988904 395.44880043 -929.45868947 -1523.77992750 594.32123803 -0.05792104 -1064.66960434 530.65971530 2.00631322 34.999977553256 34.999977553256 69.999955106513 -35.077407896177 -3.126166885492 -38.203574781669 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 -530.3542 -530.2431 -530.1712 -530.0820 -529.9740 -529.8385 -529.7891 -30.5511 -30.2215 -30.1531 -30.0278 -29.8736 -29.5875 -29.4263 -16.3170 -16.0977 -15.9205 -15.7853 -15.7804 -15.6552 -15.5843 -13.2132 -12.9971 -12.4767 -12.2797 -12.0543 -11.9229 -11.4309 -10.2407 -10.1477 -10.0642 -9.9768 -9.8716 -9.8380 -9.7214 2.8582 4.3745 4.5053 4.8504 5.3253 6.5293 6.6842 7.9560 8.0977 8.7910 9.1534 9.2408 9.5002 9.6446 22.5160 22.8246 23.0845 23.3706 23.8165 24.0876 24.8205 25.1751 25.2386 25.8394 26.1550 26.6365 26.9376 27.3701 27.4667 28.0402 28.4562 28.5569 29.3771 29.7665 30.1847 31.0358 31.2249 31.5139 32.4228 32.8089 32.9410 33.2261 34.0764 34.5985 34.7665 36.1369 37.4303 38.5757 39.5694 46.3663 47.4849 48.1716 48.2067 48.3811 48.4283 48.4709 48.5191 48.5661 48.6557 48.7055 48.7598 48.8305 48.9685 49.1156 49.1704 49.2655 49.4126 49.5176 50.0517 51.2623 52.4927 53.2184 53.4297 53.5898 54.4786 55.1162 55.8042 67.5227 68.3221 68.9669 69.3303 69.4679 69.9652 70.5551 73.3210 73.8422 74.1873 74.4670 74.8629 75.0056 75.1320 686.9086 689.0876 691.5286 693.9031 694.4895 695.3854 696.4124 -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 -0.941637 0.449880 0.449766 0.464089 -0.944152 0.450191 -0.917891 0.452023 0.448027 0.456464 -0.907259 0.459793 -0.899417 0.472120 0.465838 -0.912339 0.463025 0.459994 -0.898481 0.462071 0.467896 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 8.9416 0.5501 0.5502 0.5359 8.9442 0.5498 8.9179 0.5480 0.5520 0.5435 8.9073 0.5402 8.8994 0.5279 0.5342 8.9123 0.5370 0.5400 8.8985 0.5379 0.5321 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 -0.9416 0.4499 0.4498 0.4641 -0.9442 0.4502 -0.9179 0.4520 0.4480 0.4565 -0.9073 0.4598 -0.8994 0.4721 0.4658 -0.9123 0.4630 0.4600 -0.8985 0.4621 0.4679 1.6022 0.8255 0.8183 0.8059 1.5948 0.8235 1.6172 0.8254 0.8210 0.7761 1.6380 0.7739 1.6854 0.7629 0.8105 1.6280 0.8082 0.7730 1.6761 0.8108 0.7666 1.6022 0.8255 0.8183 0.8059 1.5948 0.8235 1.6172 0.8254 0.8210 0.7761 1.6380 0.7739 1.6854 0.7629 0.8105 1.6280 0.8082 0.7730 1.6761 0.8108 0.7666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6746 0.7031 0.1784 0.1518 0.1148 0.6780 0.1278 0.6763 0.1660 0.7072 0.1491 0.6571 0.7775 0.1117 0.7728 0.1567 0.7603 0.6297 0.1286 0.6743 0.7739 0.6518 0.7642 0 1 0 2 0 14 1 6 2 18 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007660225 -533.958006299490 0.16624 0.28348 0.44972 0.05565 -0.01804 0.03761 -0.21158 -0.09320 -0.30478 0.54457 1.38419 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:-.8946,.9873,-1.7069;-1.6159,.4637,-1.297;-.548,1.5165,-.9665;2.2239,.1521,-.5173;-1.0615,-.2569,1.8302;-.4346,-.959,1.555;-2.7407,-.51,-.3067;-2.1977,-.4469,.5121;-.6324,.5704,1.5536;-3.4921,.0686,-.1455;2.6372,.7219,.1624;2.7109,.1455,.9304;1.0881,-.8357,-1.5062;1.32,-1.2191,-2.3577;.3469,-.2042,-1.6755;.6366,-2.2019,.8478;.7904,-1.7982,-.0298;.0523,-2.9464,.6772;.2621,1.9981,.6663;1.1613,1.624,.5377;.3893,2.8971,.9837; 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 395.4955536206 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 3.390e-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:-.8946,.9873,-1.7069;-1.6159,.4637,-1.297;-.548,1.5165,-.9665;2.2239,.1521,-.5173;-1.0615,-.2569,1.8302;-.4346,-.959,1.555;-2.7407,-.51,-.3067;-2.1977,-.4469,.5121;-.6324,.5704,1.5536;-3.4921,.0686,-.1455;2.6372,.7219,.1624;2.7109,.1455,.9304;1.0881,-.8357,-1.5062;1.32,-1.2191,-2.3577;.3469,-.2042,-1.6755;.6366,-2.2019,.8478;.7904,-1.7982,-.0298;.0523,-2.9464,.6772;.2621,1.9981,.6663;1.1613,1.624,.5377;.3893,2.8971,.9837; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1548 GEPOL Volume 817.2251 GEPOL Surface-area 659.7795 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.00997288 395.49555362 -929.50552650 -1523.88193920 594.37641271 -0.05772588 -1064.67397725 530.66400437 2.00630525 34.999975001031 34.999975001031 69.999950002062 -35.078056467638 -3.126303019786 -38.204359487424 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 -530.3445 -530.2436 -530.1626 -530.0815 -529.9650 -529.8444 -529.7911 -30.5507 -30.2221 -30.1532 -30.0297 -29.8792 -29.5874 -29.4272 -16.3176 -16.0958 -15.9098 -15.7938 -15.7805 -15.6380 -15.5792 -13.2219 -12.9968 -12.4802 -12.2902 -12.0573 -11.9231 -11.4305 -10.2337 -10.1469 -10.0668 -9.9777 -9.8749 -9.8409 -9.7126 2.8647 4.3809 4.5087 4.8596 5.3222 6.5382 6.6839 7.9643 8.1052 8.8019 9.1528 9.2474 9.5045 9.6576 22.4994 22.8409 23.0746 23.3774 23.8312 24.0721 24.8009 25.1819 25.2312 25.8364 26.1564 26.6401 26.9592 27.3705 27.4626 28.0577 28.4290 28.5709 29.4151 29.7752 30.1886 31.0494 31.2365 31.5038 32.4119 32.8074 32.9542 33.2354 34.0710 34.5785 34.7805 36.1385 37.4247 38.5543 39.5675 46.3667 47.4867 48.1697 48.2035 48.3749 48.4212 48.4663 48.5195 48.5605 48.6503 48.6993 48.7609 48.8239 48.9669 49.1175 49.1635 49.2710 49.3993 49.5005 50.0467 51.2878 52.4983 53.2261 53.4457 53.5814 54.4486 55.1199 55.8230 67.6340 68.3019 68.9384 69.3436 69.4720 69.9908 70.5609 73.3247 73.8532 74.2234 74.5577 74.8404 75.0416 75.1086 686.9264 689.0964 691.5421 693.9349 694.4803 695.3960 696.4224 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 -0.941235 0.450008 0.449860 0.464141 -0.944066 0.450160 -0.917973 0.452240 0.448070 0.456301 -0.907244 0.459938 -0.900133 0.471858 0.466110 -0.912231 0.462835 0.459846 -0.898530 0.462174 0.467872 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 8.9412 0.5500 0.5501 0.5359 8.9441 0.5498 8.9180 0.5478 0.5519 0.5437 8.9072 0.5401 8.9001 0.5281 0.5339 8.9122 0.5372 0.5402 8.8985 0.5378 0.5321 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 -0.9412 0.4500 0.4499 0.4641 -0.9441 0.4502 -0.9180 0.4522 0.4481 0.4563 -0.9072 0.4599 -0.9001 0.4719 0.4661 -0.9122 0.4628 0.4598 -0.8985 0.4622 0.4679 1.6031 0.8253 0.8182 0.8060 1.5952 0.8233 1.6174 0.8252 0.8210 0.7762 1.6381 0.7737 1.6842 0.7631 0.8102 1.6279 0.8084 0.7732 1.6764 0.8107 0.7666 1.6031 0.8253 0.8182 0.8060 1.5952 0.8233 1.6174 0.8252 0.8210 0.7762 1.6381 0.7737 1.6842 0.7631 0.8102 1.6279 0.8084 0.7732 1.6764 0.8107 0.7666 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.6744 0.7032 0.1794 0.1519 0.1148 0.6777 0.1280 0.6768 0.1659 0.7068 0.1485 0.6570 0.7776 0.1123 0.7729 0.1572 0.7605 0.6284 0.1283 0.6748 0.7741 0.6512 0.7643 0 1 0 2 0 14 1 6 2 18 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007659248 -533.958071263658 0.18315 0.28277 0.46592 0.04867 -0.01243 0.03624 -0.17793 -0.09154 -0.26947 0.53945 1.37118 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:-.8912,.9755,-1.7045;-1.6149,.4564,-1.2933;-.5491,1.5078,-.9638;2.2198,.153,-.5108;-1.0635,-.2569,1.8254;-.4354,-.9579,1.5516;-2.7486,-.5088,-.3036;-2.2011,-.441,.5121;-.6297,.5704,1.5518;-3.4907,.0815,-.1461;2.6364,.7326,.1579;2.7312,.1637,.9286;1.0881,-.8382,-1.5055;1.3243,-1.2183,-2.3571;.349,-.2029,-1.6738;.6342,-2.21,.8464;.7911,-1.804,-.0291;.0427,-2.9479,.6692;.2601,1.9948,.6692;1.1602,1.624,.5346;.3886,2.8931,.988; 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 395.5096769694 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 3.358e-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:-.8912,.9755,-1.7045;-1.6149,.4564,-1.2933;-.5491,1.5078,-.9638;2.2198,.153,-.5108;-1.0635,-.2569,1.8254;-.4354,-.9579,1.5516;-2.7486,-.5088,-.3036;-2.2011,-.441,.5121;-.6297,.5704,1.5518;-3.4907,.0815,-.1461;2.6364,.7326,.1579;2.7312,.1637,.9286;1.0881,-.8382,-1.5055;1.3243,-1.2183,-2.3571;.349,-.2029,-1.6738;.6342,-2.21,.8464;.7911,-1.804,-.0291;.0427,-2.9479,.6692;.2601,1.9948,.6692;1.1602,1.624,.5346;.3886,2.8931,.988; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 1547 GEPOL Volume 817.1191 GEPOL Surface-area 659.6030 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01006649 395.50967697 -929.51974345 -1523.90458944 594.38484599 -0.05776138 -1064.67799364 530.66792715 2.00629799 34.999973750972 34.999973750972 69.999947501944 -35.078446609538 -3.126434220403 -38.204880829941 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 -530.3285 -530.2445 -530.1665 -530.0812 -529.9641 -529.8595 -529.7966 -30.5499 -30.2214 -30.1551 -30.0341 -29.8838 -29.5896 -29.4309 -16.3223 -16.0903 -15.9001 -15.7986 -15.7775 -15.6277 -15.5719 -13.2321 -12.9942 -12.4799 -12.3005 -12.0705 -11.9261 -11.4359 -10.2230 -10.1485 -10.0707 -9.9779 -9.8754 -9.8483 -9.7156 2.8704 4.3847 4.5096 4.8720 5.3100 6.5418 6.6865 7.9647 8.1188 8.8159 9.1595 9.2633 9.5102 9.6740 22.4870 22.8586 23.0648 23.3762 23.8349 24.0657 24.7959 25.1829 25.2307 25.8351 26.1596 26.6497 26.9757 27.3742 27.4710 28.0794 28.3875 28.5753 29.4384 29.7838 30.2062 31.0825 31.2494 31.5258 32.4022 32.8089 32.9604 33.2390 34.0508 34.5684 34.8015 36.1439 37.4153 38.5403 39.5426 46.3724 47.4827 48.1719 48.1959 48.3676 48.4181 48.4666 48.5249 48.5578 48.6552 48.6996 48.7596 48.8252 48.9717 49.1220 49.1632 49.2600 49.3890 49.4930 50.0527 51.2794 52.4855 53.2424 53.4408 53.5859 54.4390 55.1195 55.8357 67.7052 68.3269 68.9531 69.3591 69.4909 70.0236 70.5879 73.3920 73.8632 74.2514 74.5762 74.8240 75.0139 75.1795 686.9340 689.1220 691.5688 693.9849 694.4756 695.4269 696.4587 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 -0.940426 0.449987 0.450082 0.464182 -0.943869 0.449829 -0.918261 0.452397 0.448405 0.456176 -0.907177 0.460277 -0.901212 0.471488 0.466548 -0.912186 0.462618 0.459607 -0.898775 0.462472 0.467839 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 8.9404 0.5500 0.5499 0.5358 8.9439 0.5502 8.9183 0.5476 0.5516 0.5438 8.9072 0.5397 8.9012 0.5285 0.5335 8.9122 0.5374 0.5404 8.8988 0.5375 0.5322 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 -0.9404 0.4500 0.4501 0.4642 -0.9439 0.4498 -0.9183 0.4524 0.4484 0.4562 -0.9072 0.4603 -0.9012 0.4715 0.4665 -0.9122 0.4626 0.4596 -0.8988 0.4625 0.4678 1.6046 0.8254 0.8178 0.8060 1.5957 0.8236 1.6171 0.8251 0.8207 0.7763 1.6383 0.7733 1.6825 0.7635 0.8097 1.6276 0.8086 0.7733 1.6765 0.8104 0.7666 1.6046 0.8254 0.8178 0.8060 1.5957 0.8236 1.6171 0.8251 0.8207 0.7763 1.6383 0.7733 1.6825 0.7635 0.8097 1.6276 0.8086 0.7733 1.6765 0.8104 0.7666 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.6742 0.7031 0.1809 0.1523 0.1146 0.6774 0.1282 0.6778 0.1665 0.7057 0.1479 0.6564 0.7777 0.1133 0.7729 0.1580 0.7607 0.6264 0.1282 0.6754 0.7744 0.6502 0.7643 0 1 0 2 0 14 1 6 2 18 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007659454 -533.958121131168 0.21221 0.28182 0.49403 0.08341 -0.00440 0.07902 -0.17369 -0.09016 -0.26384 0.56562 1.43769 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:-.8822,.9516,-1.7005;-1.611,.4376,-1.2913;-.5481,1.488,-.9585;2.2205,.163,-.509;-1.0671,-.2559,1.818;-.4435,-.96,1.5438;-2.7655,-.4987,-.2956;-2.2105,-.4346,.5163;-.6291,.5681,1.538;-3.4885,.117,-.1411;2.6358,.76,.1453;2.7729,.2017,.9188;1.0939,-.842,-1.4999;1.3379,-1.2152,-2.3523;.3473,-.2111,-1.6648;.6281,-2.2292,.8435;.7939,-1.8158,-.0267;.0202,-2.9509,.6518;.2556,1.9869,.675;1.159,1.6225,.5377;.3821,2.8838,.999; 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 395.4625326150 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 3.308e-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:-.8822,.9516,-1.7005;-1.611,.4376,-1.2913;-.5481,1.488,-.9585;2.2205,.163,-.509;-1.0671,-.2559,1.818;-.4435,-.96,1.5438;-2.7655,-.4987,-.2956;-2.2105,-.4346,.5163;-.6291,.5681,1.538;-3.4885,.117,-.1411;2.6358,.76,.1453;2.7729,.2017,.9188;1.0939,-.842,-1.4999;1.3379,-1.2152,-2.3523;.3473,-.2111,-1.6648;.6281,-2.2292,.8435;.7939,-1.8158,-.0267;.0202,-2.9509,.6518;.2556,1.9869,.675;1.159,1.6225,.5377;.3821,2.8838,.999; 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 1544 GEPOL Volume 817.1074 GEPOL Surface-area 659.5234 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01023578 395.46253262 -929.47276839 -1523.80627759 594.33350920 -0.05784894 -1064.67318683 530.66295105 2.00630774 34.999973504707 34.999973504707 69.999947009413 -35.077640004882 -3.126607760804 -38.204247765687 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 -530.3051 -530.2452 -530.1808 -530.0804 -529.9689 -529.8850 -529.8011 -30.5449 -30.2156 -30.1491 -30.0347 -29.8786 -29.5897 -29.4314 -16.3219 -16.0821 -15.8765 -15.8034 -15.7637 -15.6218 -15.5688 -13.2498 -12.9842 -12.4772 -12.3089 -12.0896 -11.9257 -11.4388 -10.2037 -10.1489 -10.0742 -9.9742 -9.8750 -9.8600 -9.7172 2.8797 4.3879 4.4983 4.8941 5.2729 6.5438 6.7003 7.9631 8.1371 8.8159 9.1736 9.3012 9.5075 9.7059 22.4636 22.8645 23.0528 23.3844 23.8366 24.0590 24.7851 25.1728 25.2323 25.8301 26.1593 26.6552 26.9909 27.3576 27.4659 28.1122 28.2893 28.5817 29.4628 29.8080 30.2326 31.1432 31.2651 31.5687 32.3712 32.7858 32.9841 33.2447 33.9913 34.5407 34.8432 36.1424 37.4482 38.5196 39.5365 46.3872 47.4833 48.1739 48.1866 48.3635 48.4170 48.4665 48.5339 48.5664 48.6641 48.7039 48.7603 48.8309 48.9768 49.1226 49.1740 49.2503 49.3809 49.4874 50.0548 51.2584 52.4714 53.2642 53.4286 53.5738 54.4130 55.1112 55.8766 67.7500 68.3444 68.9175 69.3435 69.5278 70.0663 70.6369 73.3730 73.9039 74.3269 74.5850 74.8020 74.9811 75.3285 686.9361 689.1689 691.5904 694.0645 694.4593 695.4879 696.5109 -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 -0.939285 0.450272 0.450550 0.464262 -0.943862 0.449038 -0.918599 0.452598 0.449175 0.455983 -0.907084 0.460909 -0.902735 0.470786 0.467284 -0.912251 0.462055 0.459159 -0.899308 0.463216 0.467837 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 8.9393 0.5497 0.5494 0.5357 8.9439 0.5510 8.9186 0.5474 0.5508 0.5440 8.9071 0.5391 8.9027 0.5292 0.5327 8.9123 0.5379 0.5408 8.8993 0.5368 0.5322 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 -0.9393 0.4503 0.4506 0.4643 -0.9439 0.4490 -0.9186 0.4526 0.4492 0.4560 -0.9071 0.4609 -0.9027 0.4708 0.4673 -0.9123 0.4621 0.4592 -0.8993 0.4632 0.4678 1.6069 0.8252 0.8173 0.8060 1.5961 0.8242 1.6170 0.8249 0.8205 0.7764 1.6387 0.7726 1.6803 0.7641 0.8087 1.6270 0.8093 0.7737 1.6766 0.8096 0.7666 1.6069 0.8252 0.8173 0.8060 1.5961 0.8242 1.6170 0.8249 0.8205 0.7764 1.6387 0.7726 1.6803 0.7641 0.8087 1.6270 0.8093 0.7737 1.6766 0.8096 0.7666 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.6735 0.7027 0.1837 0.1528 0.1143 0.6766 0.1288 0.6797 0.1674 0.7029 0.1467 0.6553 0.7779 0.1157 0.7726 0.1596 0.7612 0.6225 0.1283 0.6762 0.7750 0.6479 0.7643 0 1 0 2 0 14 1 6 2 18 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007658181 -533.958168674704 0.25459 0.28131 0.53590 0.12376 0.01224 0.13600 -0.17441 -0.08957 -0.26398 0.61267 1.55729 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:-.8815,.9485,-1.6996;-1.6122,.4365,-1.2909;-.546,1.4857,-.9592;2.2249,.1707,-.5151;-1.0673,-.2566,1.8177;-.4449,-.962,1.5441;-2.7676,-.4942,-.2938;-2.2135,-.4318,.5188;-.6304,.5671,1.5363;-3.4913,.1204,-.1391;2.639,.7637,.1433;2.7699,.2035,.9146;1.0977,-.8428,-1.4965;1.3415,-1.2166,-2.3486;.3519,-.2114,-1.6632;.6253,-2.2318,.8427;.7937,-1.8176,-.0268;.0182,-2.9531,.6498;.2558,1.9838,.676;1.1606,1.6236,.5361;.3778,2.8813,1.0006; 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 395.4640772803 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 3.310e-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 0.010 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:-.8815,.9485,-1.6996;-1.6122,.4365,-1.2909;-.546,1.4857,-.9592;2.2249,.1707,-.5151;-1.0673,-.2566,1.8177;-.4449,-.962,1.5441;-2.7676,-.4942,-.2938;-2.2135,-.4318,.5188;-.6304,.5671,1.5363;-3.4913,.1204,-.1391;2.639,.7637,.1433;2.7699,.2035,.9146;1.0977,-.8428,-1.4965;1.3415,-1.2166,-2.3486;.3519,-.2114,-1.6632;.6253,-2.2318,.8427;.7937,-1.8176,-.0268;.0182,-2.9531,.6498;.2558,1.9838,.676;1.1606,1.6236,.5361;.3778,2.8813,1.0006; 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 1544 GEPOL Volume 816.9191 GEPOL Surface-area 659.2779 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01031610 395.46407728 -929.47439338 -1523.80842736 594.33403399 -0.05774225 -1064.67703465 530.66671856 2.00630075 34.999971586663 34.999971586663 69.999943173326 -35.078067581377 -3.126684914629 -38.204752496005 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 -530.2953 -530.2409 -530.1869 -530.0727 -529.9649 -529.8880 -529.8028 -30.5470 -30.2163 -30.1524 -30.0334 -29.8832 -29.5897 -29.4313 -16.3222 -16.0805 -15.8776 -15.8149 -15.7688 -15.6316 -15.5741 -13.2500 -12.9853 -12.4799 -12.3033 -12.0878 -11.9229 -11.4358 -10.2008 -10.1479 -10.0785 -9.9727 -9.8743 -9.8601 -9.7167 2.8832 4.3910 4.5014 4.8982 5.2805 6.5465 6.7029 7.9727 8.1361 8.8115 9.1757 9.3062 9.5095 9.7088 22.4661 22.8661 23.0559 23.3796 23.8331 24.0629 24.7914 25.1671 25.2309 25.8285 26.1613 26.6520 26.9885 27.3564 27.4598 28.1184 28.2718 28.5786 29.4564 29.8133 30.2504 31.1461 31.2707 31.5806 32.3693 32.7928 32.9775 33.2485 33.9988 34.5539 34.8369 36.1417 37.4509 38.5140 39.5325 46.3956 47.4854 48.1681 48.1877 48.3682 48.4219 48.4661 48.5360 48.5654 48.6612 48.7007 48.7569 48.8316 48.9739 49.1212 49.1747 49.2462 49.3790 49.4834 50.0540 51.2676 52.4654 53.2698 53.4224 53.5710 54.4146 55.0969 55.8610 67.7436 68.3494 68.9337 69.3507 69.5260 70.0634 70.6535 73.4165 73.9106 74.3258 74.6029 74.8130 75.0070 75.3038 686.9357 689.1727 691.5879 694.0664 694.4637 695.4805 696.5121 -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 -0.939475 0.450334 0.450565 0.464162 -0.944061 0.449044 -0.918507 0.452635 0.449235 0.455950 -0.907083 0.460914 -0.902412 0.470731 0.467309 -0.912315 0.462015 0.459053 -0.899208 0.463290 0.467824 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 8.9395 0.5497 0.5494 0.5358 8.9441 0.5510 8.9185 0.5474 0.5508 0.5441 8.9071 0.5391 8.9024 0.5293 0.5327 8.9123 0.5380 0.5409 8.8992 0.5367 0.5322 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 -0.9395 0.4503 0.4506 0.4642 -0.9441 0.4490 -0.9185 0.4526 0.4492 0.4559 -0.9071 0.4609 -0.9024 0.4707 0.4673 -0.9123 0.4620 0.4591 -0.8992 0.4633 0.4678 1.6066 0.8251 0.8172 0.8061 1.5958 0.8242 1.6171 0.8248 0.8206 0.7765 1.6387 0.7725 1.6810 0.7641 0.8086 1.6268 0.8093 0.7738 1.6768 0.8095 0.7666 1.6066 0.8251 0.8172 0.8061 1.5958 0.8242 1.6171 0.8248 0.8206 0.7765 1.6387 0.7725 1.6810 0.7641 0.8086 1.6268 0.8093 0.7738 1.6768 0.8095 0.7666 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6733 0.7027 0.1836 0.1529 0.1142 0.6767 0.1290 0.6797 0.1675 0.7025 0.1466 0.6552 0.7779 0.1160 0.7726 0.1596 0.7613 0.6226 0.1287 0.6760 0.7751 0.6478 0.7643 0 1 0 2 0 14 1 6 2 18 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007656426 -533.958231098794 0.24761 0.28117 0.52878 0.12882 0.01250 0.14132 -0.18509 -0.09025 -0.27534 0.61269 1.55734 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:-.8765,.9266,-1.6939;-1.6146,.4225,-1.2878;-.5409,1.4714,-.9597;2.2376,.1882,-.5288;-1.0701,-.2614,1.8114;-.4518,-.9713,1.5412;-2.7866,-.4731,-.2843;-2.2293,-.4159,.5263;-.6324,.5617,1.5313;-3.5,.1535,-.1323;2.6455,.794,.1231;2.8,.2414,.8943;1.1154,-.8493,-1.4812;1.3635,-1.2191,-2.334;.3687,-.2193,-1.6528;.6117,-2.2511,.8369;.7929,-1.8301,-.0278;-.002,-2.9623,.6352;.2506,1.971,.6816;1.1594,1.6208,.5378;.3604,2.8686,1.0109; 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 395.3611442468 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 3.311e-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:-.8765,.9266,-1.6939;-1.6146,.4225,-1.2878;-.5409,1.4714,-.9597;2.2376,.1882,-.5288;-1.0701,-.2614,1.8114;-.4518,-.9713,1.5412;-2.7866,-.4731,-.2843;-2.2293,-.4159,.5263;-.6324,.5617,1.5313;-3.5,.1535,-.1323;2.6455,.794,.1231;2.8,.2414,.8943;1.1154,-.8493,-1.4812;1.3635,-1.2191,-2.334;.3687,-.2193,-1.6528;.6117,-2.2511,.8369;.7929,-1.8301,-.0278;-.002,-2.9623,.6352;.2506,1.971,.6816;1.1594,1.6208,.5378;.3604,2.8686,1.0109; 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 1542 GEPOL Volume 816.3059 GEPOL Surface-area 658.4388 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01042459 395.36114425 -929.37156883 -1523.62401679 594.25244795 -0.05772947 -1064.67894676 530.66852217 2.00629753 34.999968635043 34.999968635043 69.999937270086 -35.078955251569 -3.126998739703 -38.205953991272 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 -530.3159 -530.2438 -530.1733 -530.0537 -529.9563 -529.8776 -529.7839 -30.5509 -30.2160 -30.1537 -30.0226 -29.8771 -29.5842 -29.4221 -16.3283 -16.0839 -15.8796 -15.8198 -15.7773 -15.6537 -15.5831 -13.2520 -12.9873 -12.4722 -12.2918 -12.0784 -11.9114 -11.4221 -10.2062 -10.1449 -10.0729 -9.9638 -9.8690 -9.8567 -9.7080 2.9013 4.4001 4.5030 4.9222 5.2677 6.5518 6.7100 7.9920 8.1501 8.8140 9.1846 9.3493 9.5187 9.7180 22.4550 22.8787 23.0765 23.3790 23.7974 24.0829 24.8118 25.1626 25.2254 25.8414 26.1652 26.6245 26.9827 27.3360 27.4396 28.1364 28.1816 28.5636 29.4503 29.8469 30.3176 31.1815 31.3069 31.6266 32.3665 32.7667 32.9610 33.2410 33.9885 34.5397 34.8239 36.1327 37.4639 38.4812 39.4860 46.4305 47.4854 48.1571 48.2031 48.3826 48.4380 48.4638 48.5371 48.5646 48.6533 48.6979 48.7575 48.8394 48.9767 49.1290 49.1821 49.2409 49.3784 49.4784 50.0725 51.3024 52.4370 53.2636 53.3999 53.5507 54.4023 55.0598 55.8147 67.7979 68.3703 68.9683 69.3589 69.5369 70.0506 70.6922 73.4364 73.9495 74.3950 74.6410 74.8669 75.0759 75.2869 686.9357 689.1876 691.6012 694.1180 694.4791 695.4779 696.5387 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 O H H H O H O H H H O H O H H O H H O H H -0.939800 0.450589 0.450725 0.464176 -0.944959 0.448695 -0.918839 0.453032 0.450072 0.455903 -0.907201 0.461067 -0.901793 0.470918 0.467762 -0.913140 0.462011 0.458704 -0.899478 0.463628 0.467926 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 8.9398 0.5494 0.5493 0.5358 8.9450 0.5513 8.9188 0.5470 0.5499 0.5441 8.9072 0.5389 8.9018 0.5291 0.5322 8.9131 0.5380 0.5413 8.8995 0.5364 0.5321 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 -0.9398 0.4506 0.4507 0.4642 -0.9450 0.4487 -0.9188 0.4530 0.4501 0.4559 -0.9072 0.4611 -0.9018 0.4709 0.4678 -0.9131 0.4620 0.4587 -0.8995 0.4636 0.4679 1.6062 0.8252 0.8170 0.8063 1.5948 0.8247 1.6169 0.8244 0.8203 0.7765 1.6389 0.7722 1.6831 0.7639 0.8080 1.6254 0.8095 0.7741 1.6770 0.8093 0.7666 1.6062 0.8252 0.8170 0.8063 1.5948 0.8247 1.6169 0.8244 0.8203 0.7765 1.6389 0.7722 1.6831 0.7639 0.8080 1.6254 0.8095 0.7741 1.6770 0.8093 0.7666 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6726 0.7026 0.1838 0.1536 0.1138 0.6758 0.1302 0.6805 0.1681 0.7000 0.1462 0.6543 0.7779 0.1181 0.7726 0.1607 0.7611 0.6218 0.1300 0.6752 0.7753 0.6464 0.7641 0 1 0 2 0 14 1 6 2 18 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007643876 -533.958217625135 0.27580 0.28546 0.56126 0.16374 0.01761 0.18135 -0.19415 -0.09419 -0.28833 0.65654 1.66878 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:-.8731,.917,-1.692;-1.6152,.4184,-1.2862;-.5394,1.4653,-.9597;2.2417,.1986,-.5327;-1.0718,-.2649,1.81;-.4581,-.9779,1.5379;-2.7959,-.4627,-.281;-2.2352,-.4124,.5281;-.6308,.5568,1.5294;-3.5022,.172,-.1273;2.6492,.8085,.1158;2.8149,.2574,.8863;1.1253,-.8507,-1.4742;1.374,-1.2212,-2.3265;.3687,-.2321,-1.6455;.6057,-2.2602,.8347;.7962,-1.8345,-.0261;-.0135,-2.965,.6245;.2492,1.9651,.6851;1.1609,1.6263,.5302;.3506,2.8629,1.0164; 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 395.2246249457 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 3.317e-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 0.010 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:-.8731,.917,-1.692;-1.6152,.4184,-1.2862;-.5394,1.4653,-.9597;2.2417,.1986,-.5327;-1.0718,-.2649,1.81;-.4581,-.9779,1.5379;-2.7959,-.4627,-.281;-2.2352,-.4124,.5281;-.6308,.5568,1.5294;-3.5022,.172,-.1273;2.6492,.8085,.1158;2.8149,.2574,.8863;1.1253,-.8507,-1.4742;1.374,-1.2212,-2.3265;.3687,-.2321,-1.6455;.6057,-2.2602,.8347;.7962,-1.8345,-.0261;-.0135,-2.965,.6245;.2492,1.9651,.6851;1.1609,1.6263,.5302;.3506,2.8629,1.0164; 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 1539 GEPOL Volume 816.2396 GEPOL Surface-area 658.2652 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01048377 395.22462495 -929.23510872 -1523.35598845 594.12087974 -0.05778097 -1064.67550397 530.66502020 2.00630429 34.999967532084 34.999967532084 69.999935064168 -35.078490042421 -3.127025899080 -38.205515941500 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 -530.3214 -530.2423 -530.1721 -530.0547 -529.9593 -529.8795 -529.7834 -30.5509 -30.2144 -30.1514 -30.0167 -29.8727 -29.5820 -29.4188 -16.3299 -16.0830 -15.8725 -15.8206 -15.7775 -15.6560 -15.5792 -13.2559 -12.9864 -12.4724 -12.2874 -12.0808 -11.9076 -11.4191 -10.2062 -10.1450 -10.0696 -9.9595 -9.8693 -9.8577 -9.7062 2.9052 4.4002 4.4979 4.9283 5.2557 6.5500 6.7102 7.9992 8.1466 8.8113 9.1816 9.3631 9.5210 9.7190 22.4548 22.8731 23.0840 23.3766 23.7897 24.0848 24.8114 25.1606 25.2234 25.8414 26.1640 26.6146 26.9819 27.3289 27.4345 28.1139 28.1724 28.5570 29.4537 29.8522 30.3446 31.1846 31.3214 31.6408 32.3555 32.7440 32.9619 33.2542 33.9652 34.5328 34.8020 36.1181 37.4698 38.4705 39.4989 46.4433 47.4882 48.1527 48.2049 48.3866 48.4364 48.4662 48.5358 48.5635 48.6525 48.6989 48.7589 48.8399 48.9760 49.1297 49.1868 49.2432 49.3786 49.4780 50.0751 51.3096 52.4235 53.2518 53.4055 53.5564 54.3927 55.0418 55.8086 67.8035 68.3634 68.9336 69.3500 69.5405 70.0427 70.7026 73.4615 73.9716 74.3879 74.6426 74.8697 75.0780 75.2628 686.9387 689.1837 691.6041 694.1288 694.4830 695.4807 696.5365 -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 -0.939695 0.450691 0.450629 0.464273 -0.945401 0.448552 -0.918931 0.453087 0.450262 0.455937 -0.907287 0.461117 -0.901498 0.471013 0.467935 -0.913383 0.462000 0.458618 -0.899637 0.463817 0.467901 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 8.9397 0.5493 0.5494 0.5357 8.9454 0.5514 8.9189 0.5469 0.5497 0.5441 8.9073 0.5389 8.9015 0.5290 0.5321 8.9134 0.5380 0.5414 8.8996 0.5362 0.5321 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 -0.9397 0.4507 0.4506 0.4643 -0.9454 0.4486 -0.9189 0.4531 0.4503 0.4559 -0.9073 0.4611 -0.9015 0.4710 0.4679 -0.9134 0.4620 0.4586 -0.8996 0.4638 0.4679 1.6064 0.8251 0.8170 0.8062 1.5943 0.8249 1.6169 0.8244 0.8203 0.7765 1.6389 0.7721 1.6840 0.7638 0.8078 1.6251 0.8096 0.7741 1.6770 0.8092 0.7666 1.6064 0.8251 0.8170 0.8062 1.5943 0.8249 1.6169 0.8244 0.8203 0.7765 1.6389 0.7721 1.6840 0.7638 0.8078 1.6251 0.8096 0.7741 1.6770 0.8092 0.7666 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6724 0.7029 0.1837 0.1537 0.1135 0.6753 0.1308 0.6807 0.1682 0.6991 0.1461 0.6541 0.7778 0.1189 0.7726 0.1612 0.7610 0.6217 0.1305 0.6750 0.7754 0.6457 0.7641 0 1 0 2 0 14 1 6 2 18 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007637437 -533.958241018866 0.27920 0.28797 0.56717 0.17503 0.01986 0.19489 -0.20638 -0.09702 -0.30340 0.67209 1.70833 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:-.8696,.9003,-1.6914;-1.6166,.4111,-1.2838;-.5389,1.4539,-.9616;2.2469,.2131,-.5375;-1.0742,-.271,1.8083;-.4679,-.9886,1.5324;-2.8116,-.4462,-.2754;-2.2447,-.4101,.531;-.6267,.5474,1.5252;-3.5036,.2043,-.1172;2.6548,.8321,.1024;2.8394,.2855,.8735;1.1388,-.8534,-1.463;1.3892,-1.2268,-2.3137;.3739,-.2458,-1.6361;.5954,-2.2744,.8319;.8022,-1.841,-.0216;-.0324,-2.9685,.605;.2476,1.9577,.6856;1.1641,1.6328,.5302;.3351,2.8544,1.0233; 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 394.9632648724 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 3.320e-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 0.012 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:-.8696,.9003,-1.6914;-1.6166,.4111,-1.2838;-.5389,1.4539,-.9616;2.2469,.2131,-.5375;-1.0742,-.271,1.8083;-.4679,-.9886,1.5324;-2.8116,-.4462,-.2754;-2.2447,-.4101,.531;-.6267,.5474,1.5252;-3.5036,.2043,-.1172;2.6548,.8321,.1024;2.8394,.2855,.8735;1.1388,-.8534,-1.463;1.3892,-1.2268,-2.3137;.3739,-.2458,-1.6361;.5954,-2.2744,.8319;.8022,-1.841,-.0216;-.0324,-2.9685,.605;.2476,1.9577,.6856;1.1641,1.6328,.5302;.3351,2.8544,1.0233; 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 1540 GEPOL Volume 816.3361 GEPOL Surface-area 658.2979 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01053614 394.96326487 -928.97380101 -1522.83720645 593.86340544 -0.05798762 -1064.66936670 530.65883057 2.00631612 34.999962502092 34.999962502092 69.999925004184 -35.077558505702 -3.127009214686 -38.204567720389 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 -530.3259 -530.2377 -530.1761 -530.0571 -529.9648 -529.8819 -529.7841 -30.5516 -30.2136 -30.1463 -30.0092 -29.8653 -29.5797 -29.4146 -16.3315 -16.0794 -15.8624 -15.8144 -15.7731 -15.6484 -15.5697 -13.2621 -12.9862 -12.4750 -12.2863 -12.0847 -11.9062 -11.4189 -10.2066 -10.1427 -10.0676 -9.9538 -9.8705 -9.8594 -9.7031 2.9092 4.3980 4.4869 4.9366 5.2329 6.5465 6.7073 8.0058 8.1460 8.8035 9.1743 9.3723 9.5290 9.7256 22.4508 22.8543 23.0910 23.3704 23.7770 24.0860 24.8176 25.1547 25.2208 25.8427 26.1571 26.6045 26.9920 27.3178 27.4360 28.0489 28.1915 28.5563 29.4640 29.8530 30.3878 31.1929 31.3362 31.6525 32.3384 32.6988 32.9577 33.2585 33.9221 34.5218 34.7715 36.1157 37.4788 38.4628 39.5157 46.4647 47.4905 48.1471 48.2028 48.3883 48.4333 48.4662 48.5299 48.5596 48.6485 48.6982 48.7651 48.8433 48.9810 49.1342 49.1947 49.2409 49.3793 49.4782 50.0759 51.3144 52.3986 53.2379 53.4088 53.5629 54.3840 55.0222 55.8172 67.8211 68.3376 68.8519 69.3293 69.5380 70.0267 70.7045 73.4380 74.0029 74.4253 74.6347 74.8613 75.0569 75.2737 686.9479 689.1751 691.6009 694.1423 694.4890 695.4876 696.5368 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 -0.939435 0.450651 0.450505 0.464329 -0.945762 0.448379 -0.918920 0.453117 0.450185 0.455961 -0.907530 0.461131 -0.901129 0.471128 0.468240 -0.913539 0.462026 0.458445 -0.899652 0.464059 0.467811 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 8.9394 0.5493 0.5495 0.5357 8.9458 0.5516 8.9189 0.5469 0.5498 0.5440 8.9075 0.5389 8.9011 0.5289 0.5318 8.9135 0.5380 0.5416 8.8997 0.5359 0.5322 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 -0.9394 0.4507 0.4505 0.4643 -0.9458 0.4484 -0.9189 0.4531 0.4502 0.4560 -0.9075 0.4611 -0.9011 0.4711 0.4682 -0.9135 0.4620 0.4584 -0.8997 0.4641 0.4678 1.6067 0.8252 0.8170 0.8062 1.5939 0.8251 1.6170 0.8243 0.8205 0.7766 1.6387 0.7720 1.6851 0.7637 0.8074 1.6249 0.8096 0.7743 1.6770 0.8089 0.7667 1.6067 0.8252 0.8170 0.8062 1.5939 0.8251 1.6170 0.8243 0.8205 0.7766 1.6387 0.7720 1.6851 0.7637 0.8074 1.6249 0.8096 0.7743 1.6770 0.8089 0.7667 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.6725 0.7034 0.1835 0.1538 0.1130 0.6746 0.1314 0.6808 0.1682 0.6985 0.1463 0.6540 0.7777 0.1197 0.7728 0.1615 0.7609 0.6215 0.1310 0.6747 0.7755 0.6453 0.7642 0 1 0 2 0 14 1 6 2 18 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007626284 -533.958258221085 0.29763 0.29114 0.58877 0.19257 0.02276 0.21533 -0.20632 -0.10149 -0.30781 0.69841 1.77521 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:-.871,.9007,-1.6935;-1.6161,.4096,-1.2855;-.5408,1.4523,-.9622;2.2472,.2114,-.535;-1.074,-.2742,1.8095;-.4668,-.9904,1.5316;-2.8125,-.4445,-.2743;-2.2452,-.4077,.5312;-.6265,.5442,1.5261;-3.5022,.2076,-.1161;2.6562,.8331,.1015;2.8411,.2891,.8744;1.1395,-.8522,-1.4623;1.39,-1.2283,-2.3118;.3739,-.2467,-1.6362;.5948,-2.2741,.8308;.7991,-1.8406,-.0221;-.0312,-2.9688,.6034;.2475,1.9583,.6843;1.1638,1.6335,.5309;.3347,2.8544,1.0226; 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 394.9160187923 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 3.324e-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:-.871,.9007,-1.6935;-1.6161,.4096,-1.2855;-.5408,1.4523,-.9622;2.2472,.2114,-.535;-1.074,-.2742,1.8095;-.4668,-.9904,1.5316;-2.8125,-.4445,-.2743;-2.2452,-.4077,.5312;-.6265,.5442,1.5261;-3.5022,.2076,-.1161;2.6562,.8331,.1015;2.8411,.2891,.8744;1.1395,-.8522,-1.4623;1.39,-1.2283,-2.3118;.3739,-.2467,-1.6362;.5948,-2.2741,.8308;.7991,-1.8406,-.0221;-.0312,-2.9688,.6034;.2475,1.9583,.6843;1.1638,1.6335,.5309;.3347,2.8544,1.0226; 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 1541 GEPOL Volume 816.2767 GEPOL Surface-area 658.2791 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01050549 394.91601879 -928.92652428 -1522.72904936 593.80252508 -0.05809131 -1064.67575259 530.66524710 2.00630390 34.999964219038 34.999964219038 69.999928438077 -35.078406043242 -3.127021693482 -38.205427736724 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 -530.3300 -530.2376 -530.1649 -530.0543 -529.9633 -529.8835 -529.7835 -30.5548 -30.2188 -30.1498 -30.0190 -29.8681 -29.5850 -29.4199 -16.3337 -16.0824 -15.8687 -15.8106 -15.7742 -15.6442 -15.5689 -13.2613 -12.9887 -12.4776 -12.2907 -12.0889 -11.9104 -11.4252 -10.2099 -10.1438 -10.0642 -9.9573 -9.8735 -9.8598 -9.7050 2.9095 4.3999 4.4900 4.9398 5.2347 6.5476 6.7080 8.0088 8.1474 8.8128 9.1725 9.3657 9.5368 9.7257 22.4504 22.8476 23.0924 23.3682 23.7770 24.0922 24.8240 25.1635 25.2247 25.8488 26.1658 26.6213 27.0020 27.3235 27.4359 28.0490 28.1930 28.5625 29.4698 29.8460 30.3918 31.2074 31.3236 31.6536 32.3417 32.6998 32.9610 33.2566 33.9214 34.5204 34.7639 36.1173 37.4833 38.4678 39.5225 46.4666 47.4909 48.1436 48.1976 48.3825 48.4288 48.4613 48.5231 48.5539 48.6472 48.6954 48.7659 48.8396 48.9826 49.1343 49.1900 49.2447 49.3760 49.4754 50.0703 51.3122 52.4033 53.2383 53.4089 53.5684 54.3865 55.0338 55.8244 67.8540 68.3476 68.8779 69.3373 69.5385 70.0240 70.7162 73.4279 74.0272 74.4320 74.6215 74.8750 75.0614 75.2715 686.9568 689.1750 691.6109 694.1437 694.4966 695.4953 696.5296 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 -0.939377 0.450612 0.450408 0.464263 -0.945580 0.448450 -0.918854 0.453037 0.449968 0.455901 -0.907479 0.460932 -0.900995 0.471260 0.468241 -0.913326 0.462072 0.458392 -0.899620 0.463889 0.467805 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 8.9394 0.5494 0.5496 0.5357 8.9456 0.5515 8.9189 0.5470 0.5500 0.5441 8.9075 0.5391 8.9010 0.5287 0.5318 8.9133 0.5379 0.5416 8.8996 0.5361 0.5322 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 -0.9394 0.4506 0.4504 0.4643 -0.9456 0.4485 -0.9189 0.4530 0.4500 0.4559 -0.9075 0.4609 -0.9010 0.4713 0.4682 -0.9133 0.4621 0.4584 -0.8996 0.4639 0.4678 1.6067 0.8252 0.8171 0.8062 1.5941 0.8250 1.6169 0.8244 0.8205 0.7766 1.6386 0.7721 1.6852 0.7635 0.8074 1.6253 0.8096 0.7743 1.6767 0.8091 0.7667 1.6067 0.8252 0.8171 0.8062 1.5941 0.8250 1.6169 0.8244 0.8205 0.7766 1.6386 0.7721 1.6852 0.7635 0.8074 1.6253 0.8096 0.7743 1.6767 0.8091 0.7667 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6728 0.7036 0.1831 0.1536 0.1129 0.6747 0.1314 0.6805 0.1681 0.6991 0.1465 0.6542 0.7778 0.1191 0.7730 0.1613 0.7608 0.6219 0.1310 0.6747 0.7756 0.6458 0.7642 0 1 0 2 0 14 1 6 2 18 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007624701 -533.958268972947 0.29947 0.29075 0.59022 0.18751 0.02043 0.20794 -0.20021 -0.10231 -0.30253 0.69507 1.76672 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:-.871,.9007,-1.6935;-1.6161,.4096,-1.2855;-.5408,1.4523,-.9622;2.2472,.2114,-.535;-1.074,-.2742,1.8095;-.4668,-.9904,1.5316;-2.8125,-.4445,-.2743;-2.2452,-.4077,.5312;-.6265,.5442,1.5261;-3.5022,.2076,-.1161;2.6562,.8331,.1015;2.8411,.2891,.8744;1.1395,-.8522,-1.4623;1.39,-1.2283,-2.3118;.3739,-.2467,-1.6362;.5948,-2.2741,.8308;.7991,-1.8406,-.0221;-.0312,-2.9688,.6034;.2475,1.9583,.6843;1.1638,1.6335,.5309;.3347,2.8544,1.0226; 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 394.9160187923 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 3.324e-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:-.871,.9007,-1.6935;-1.6161,.4096,-1.2855;-.5408,1.4523,-.9622;2.2472,.2114,-.535;-1.074,-.2742,1.8095;-.4668,-.9904,1.5316;-2.8125,-.4445,-.2743;-2.2452,-.4077,.5312;-.6265,.5442,1.5261;-3.5022,.2076,-.1161;2.6562,.8331,.1015;2.8411,.2891,.8744;1.1395,-.8522,-1.4623;1.39,-1.2283,-2.3118;.3739,-.2467,-1.6362;.5948,-2.2741,.8308;.7991,-1.8406,-.0221;-.0312,-2.9688,.6034;.2475,1.9583,.6843;1.1638,1.6335,.5309;.3347,2.8544,1.0226; 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 1541 GEPOL Volume 816.2767 GEPOL Surface-area 658.2791 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01049490 394.91601879 -928.92651369 -1522.72837643 593.80186273 -0.05809201 -1064.67502690 530.66453200 2.00630523 34.999964217660 34.999964217660 69.999928435320 -35.078385738721 -3.127020934557 -38.205406673278 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 -530.3276 -530.2345 -530.1687 -530.0500 -529.9603 -529.8828 -529.7844 -30.5541 -30.2176 -30.1493 -30.0175 -29.8676 -29.5843 -29.4192 -16.3330 -16.0813 -15.8672 -15.8108 -15.7732 -15.6440 -15.5682 -13.2611 -12.9881 -12.4778 -12.2899 -12.0881 -11.9101 -11.4248 -10.2092 -10.1426 -10.0650 -9.9559 -9.8725 -9.8594 -9.7048 2.9100 4.4005 4.4907 4.9402 5.2350 6.5482 6.7085 8.0090 8.1479 8.8132 9.1729 9.3662 9.5373 9.7262 22.4508 22.8480 23.0929 23.3682 23.7776 24.0928 24.8245 25.1636 25.2251 25.8491 26.1669 26.6220 27.0025 27.3241 27.4364 28.0489 28.1937 28.5632 29.4703 29.8467 30.3924 31.2083 31.3243 31.6542 32.3418 32.7000 32.9618 33.2572 33.9224 34.5208 34.7646 36.1180 37.4838 38.4684 39.5229 46.4669 47.4918 48.1441 48.1976 48.3833 48.4291 48.4621 48.5237 48.5542 48.6480 48.6961 48.7663 48.8405 48.9828 49.1345 49.1910 49.2444 49.3767 49.4758 50.0705 51.3127 52.4037 53.2390 53.4095 53.5687 54.3871 55.0343 55.8252 67.8535 68.3484 68.8790 69.3379 69.5393 70.0245 70.7167 73.4277 74.0284 74.4327 74.6223 74.8755 75.0615 75.2722 686.9574 689.1772 691.6119 694.1453 694.4979 695.4956 696.5306 -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 -0.939371 0.450610 0.450391 0.464269 -0.945596 0.448454 -0.918817 0.453029 0.449950 0.455883 -0.907528 0.460949 -0.900960 0.471252 0.468230 -0.913279 0.462064 0.458371 -0.899566 0.463875 0.467789 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 8.9394 0.5494 0.5496 0.5357 8.9456 0.5515 8.9188 0.5470 0.5500 0.5441 8.9075 0.5391 8.9010 0.5287 0.5318 8.9133 0.5379 0.5416 8.8996 0.5361 0.5322 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 -0.9394 0.4506 0.4504 0.4643 -0.9456 0.4485 -0.9188 0.4530 0.4500 0.4559 -0.9075 0.4609 -0.9010 0.4713 0.4682 -0.9133 0.4621 0.4584 -0.8996 0.4639 0.4678 1.6067 0.8252 0.8171 0.8062 1.5941 0.8250 1.6170 0.8244 0.8205 0.7766 1.6385 0.7721 1.6852 0.7636 0.8075 1.6253 0.8096 0.7743 1.6768 0.8091 0.7667 1.6067 0.8252 0.8171 0.8062 1.5941 0.8250 1.6170 0.8244 0.8205 0.7766 1.6385 0.7721 1.6852 0.7636 0.8075 1.6253 0.8096 0.7743 1.6768 0.8091 0.7667 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6728 0.7036 0.1831 0.1536 0.1129 0.6747 0.1314 0.6805 0.1681 0.6991 0.1466 0.6543 0.7778 0.1191 0.7730 0.1613 0.7608 0.6219 0.1310 0.6748 0.7757 0.6458 0.7642 0 1 0 2 0 14 1 6 2 18 3 10 3 12 4 5 4 7 4 8 5 15 6 7 6 9 8 18 10 11 10 19 12 13 12 14 12 16 15 16 15 17 18 19 18 20 -0.007624701 -533.958258380079 0.29947 0.29070 0.59017 0.18751 0.02034 0.20785 -0.20021 -0.10235 -0.30256 0.69502 1.76660