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:-2.3829,-1.6682,-.2778;-1.4992,-1.8365,.1188;-2.4924,-2.3677,-.9301;2.5513,1.8813,-.0798;-1.2101,1.9751,.644;-1.2457,1.4879,-.2163;-1.3012,.514,-1.6286;-1.7698,-.2454,-1.2258;-2.0505,1.7677,1.067;-.3805,.2011,-1.7028;2.6897,.9725,.2203;2.0228,.8538,.9311;.1677,-1.9779,.6692;.6011,-1.6809,-.1492;.2724,-1.2094,1.2587;1.2934,-.5554,-1.5278;1.8719,.0083,-.9663;1.8414,-.8554,-2.2587;.6063,.4924,1.9367;-.083,1.0616,1.5118;.6118,.7315,2.8686; 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 393.4192882997 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 3.266e-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:-2.3829,-1.6682,-.2778;-1.4992,-1.8365,.1188;-2.4924,-2.3677,-.9301;2.5513,1.8813,-.0798;-1.2101,1.9751,.644;-1.2457,1.4879,-.2163;-1.3012,.514,-1.6286;-1.7698,-.2454,-1.2258;-2.0505,1.7677,1.067;-.3805,.2011,-1.7028;2.6897,.9725,.2203;2.0228,.8538,.9311;.1677,-1.9779,.6692;.6011,-1.6809,-.1492;.2724,-1.2094,1.2587;1.2934,-.5554,-1.5278;1.8719,.0083,-.9663;1.8414,-.8554,-2.2587;.6063,.4924,1.9367;-.083,1.0616,1.5118;.6118,.7315,2.8686; 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 818.5178 GEPOL Surface-area 659.7141 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01051007 393.41928830 -927.42979837 -1519.82274395 592.39294558 -0.05873224 -1064.67067712 530.66016705 2.00631354 34.999987002647 34.999987002647 69.999974005295 -35.077360977014 -3.126907596545 -38.204268573558 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 -530.2843 -530.2161 -530.1623 -530.0726 -529.9688 -529.9008 -529.8114 -30.5340 -30.2277 -30.1535 -30.0081 -29.8274 -29.5893 -29.4534 -16.2336 -16.0957 -15.8142 -15.7930 -15.7688 -15.6454 -15.5685 -13.3368 -12.9327 -12.5461 -12.2366 -12.1443 -11.9410 -11.4109 -10.1693 -10.1330 -10.0379 -9.9907 -9.9047 -9.7937 -9.7503 2.9451 4.3788 4.4392 5.0573 5.1595 6.4368 6.6889 8.0536 8.1794 8.8234 9.0631 9.3236 9.5354 9.8275 22.0481 22.4024 23.2191 23.2923 23.9222 24.2050 24.7352 25.2348 25.4476 25.7832 26.1125 26.6223 27.0666 27.1379 27.6579 28.0212 28.2120 28.5866 29.5162 30.0796 30.7331 31.0418 31.3252 31.5614 32.2958 32.6431 32.7674 33.0970 33.8362 34.4202 34.7953 36.4823 37.4513 38.4093 39.3102 47.0533 47.6780 47.9750 48.2071 48.2545 48.3998 48.4640 48.5043 48.6118 48.6627 48.7025 48.7861 48.8939 48.9660 48.9902 49.1621 49.2746 49.4432 49.4800 50.6552 50.8482 51.4119 53.2946 53.5081 53.9491 54.4666 54.8266 55.3129 67.8844 68.2044 68.5251 69.1114 69.5923 69.8966 70.3560 73.5731 74.0598 74.4198 74.5699 74.8705 75.2557 75.8000 687.1612 688.8825 691.5248 694.1302 695.0887 695.1860 696.4046 -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 -0.917502 0.454281 0.455875 0.460306 -0.916084 0.458961 -0.943608 0.445970 0.458667 0.452164 -0.908931 0.463424 -0.934110 0.449292 0.453513 -0.900790 0.464472 0.467163 -0.901115 0.469120 0.468932 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 8.9175 0.5457 0.5441 0.5397 8.9161 0.5410 8.9436 0.5540 0.5413 0.5478 8.9089 0.5366 8.9341 0.5507 0.5465 8.9008 0.5355 0.5328 8.9011 0.5309 0.5311 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 -0.9175 0.4543 0.4559 0.4603 -0.9161 0.4590 -0.9436 0.4460 0.4587 0.4522 -0.9089 0.4634 -0.9341 0.4493 0.4535 -0.9008 0.4645 0.4672 -0.9011 0.4691 0.4689 1.6175 0.8219 0.7765 0.7727 1.6274 0.8185 1.5998 0.8287 0.7738 0.8184 1.6366 0.8081 1.6088 0.8186 0.8153 1.6753 0.8093 0.7671 1.6841 0.8059 0.7655 1.6175 0.8219 0.7765 0.7727 1.6274 0.8185 1.5998 0.8287 0.7738 0.8184 1.6366 0.8081 1.6088 0.8186 0.8153 1.6753 0.8093 0.7671 1.6841 0.8059 0.7655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6623 0.7781 0.1468 0.1581 0.7738 0.6448 0.7745 0.1751 0.1749 0.6812 0.6963 0.1211 0.6692 0.1642 0.1388 0.7062 0.6997 0.1116 0.1175 0.6429 0.7648 0.6261 0.7631 0 1 0 2 0 7 1 12 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 16 11 18 12 13 12 14 13 15 14 18 15 16 15 17 18 19 18 20 -0.007545399 -533.958387120298 0.43769 0.23429 0.67198 0.24369 0.11934 0.36302 0.12888 0.12335 0.25223 0.80434 2.04446 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:-2.3823,-1.6676,-.2772;-1.4982,-1.8378,.118;-2.4907,-2.3641,-.9319;2.552,1.88,-.0768;-1.2091,1.9729,.6436;-1.2496,1.4865,-.216;-1.3014,.5135,-1.6278;-1.7708,-.2463,-1.2264;-2.0498,1.7732,1.0678;-.3814,.1987,-1.704;2.6881,.9743,.221;2.0233,.8538,.9322;.1677,-1.9784,.6695;.602,-1.6824,-.1493;.2731,-1.2093,1.2584;1.2928,-.5566,-1.5295;1.8691,.0114,-.9682;1.8427,-.8581,-2.2586;.607,.4931,1.9368;-.0834,1.0617,1.5122;.6133,.7319,2.8689; 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 393.4669828210 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 3.260e-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 0.007 sec Total time needed 0.012 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 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:-2.3823,-1.6676,-.2772;-1.4982,-1.8378,.118;-2.4907,-2.3641,-.9319;2.552,1.88,-.0768;-1.2091,1.9729,.6436;-1.2496,1.4865,-.216;-1.3014,.5135,-1.6278;-1.7708,-.2463,-1.2264;-2.0498,1.7732,1.0678;-.3814,.1987,-1.704;2.6881,.9743,.221;2.0233,.8538,.9322;.1677,-1.9784,.6695;.602,-1.6824,-.1493;.2731,-1.2093,1.2584;1.2928,-.5566,-1.5295;1.8691,.0114,-.9682;1.8427,-.8581,-2.2586;.607,.4931,1.9368;-.0834,1.0617,1.5122;.6133,.7319,2.8689; 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 1536 GEPOL Volume 818.3900 GEPOL Surface-area 659.5208 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01049589 393.46698282 -927.47747871 -1519.92276356 592.44528485 -0.05860859 -1064.67985165 530.66935575 2.00629609 34.999985243037 34.999985243037 69.999970486074 -35.078660171416 -3.127025149986 -38.205685321401 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 -530.2830 -530.2195 -530.1467 -530.0655 -529.9689 -529.9040 -529.8119 -30.5367 -30.2270 -30.1617 -30.0093 -29.8372 -29.5914 -29.4533 -16.2390 -16.0921 -15.8389 -15.7966 -15.7757 -15.6430 -15.5664 -13.3357 -12.9344 -12.5476 -12.2355 -12.1444 -11.9410 -11.4094 -10.1675 -10.1309 -10.0432 -9.9918 -9.9061 -9.7931 -9.7496 2.9492 4.3890 4.4386 5.0602 5.1800 6.4355 6.6921 8.0664 8.1770 8.8351 9.0582 9.3199 9.5284 9.8395 22.0471 22.4012 23.2222 23.3018 23.9276 24.2052 24.7364 25.2383 25.4482 25.7881 26.1183 26.6200 27.0674 27.1360 27.6585 28.0149 28.2159 28.5859 29.5171 30.0745 30.7369 31.0470 31.3260 31.5715 32.3042 32.6430 32.7846 33.0935 33.8562 34.4132 34.8043 36.4761 37.4480 38.4003 39.3046 47.0511 47.6781 47.9728 48.2091 48.2547 48.3994 48.4607 48.4977 48.6120 48.6649 48.6992 48.7807 48.8922 48.9665 48.9880 49.1606 49.2741 49.4427 49.4772 50.6640 50.8453 51.4017 53.2961 53.5073 53.9486 54.4597 54.8254 55.3123 67.8840 68.2938 68.5671 69.1310 69.5849 69.9018 70.3508 73.6072 74.0579 74.4201 74.5662 74.8636 75.2422 75.8637 687.1670 688.8871 691.5287 694.1202 695.0983 695.1799 696.4125 -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 -0.917472 0.454276 0.455820 0.460266 -0.916201 0.459110 -0.943710 0.446032 0.458724 0.452104 -0.909264 0.463531 -0.933971 0.449268 0.453490 -0.900618 0.464508 0.467200 -0.901246 0.469266 0.468886 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 8.9175 0.5457 0.5442 0.5397 8.9162 0.5409 8.9437 0.5540 0.5413 0.5479 8.9093 0.5365 8.9340 0.5507 0.5465 8.9006 0.5355 0.5328 8.9012 0.5307 0.5311 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 -0.9175 0.4543 0.4558 0.4603 -0.9162 0.4591 -0.9437 0.4460 0.4587 0.4521 -0.9093 0.4635 -0.9340 0.4493 0.4535 -0.9006 0.4645 0.4672 -0.9012 0.4693 0.4689 1.6177 0.8219 0.7765 0.7726 1.6272 0.8184 1.5997 0.8286 0.7737 0.8185 1.6360 0.8081 1.6090 0.8186 0.8153 1.6757 0.8091 0.7671 1.6840 0.8057 0.7656 1.6177 0.8219 0.7765 0.7726 1.6272 0.8184 1.5997 0.8286 0.7737 0.8185 1.6360 0.8081 1.6090 0.8186 0.8153 1.6757 0.8091 0.7671 1.6840 0.8057 0.7656 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.6622 0.7782 0.1470 0.1583 0.7737 0.6447 0.7744 0.1751 0.1751 0.6809 0.6963 0.1211 0.6691 0.1638 0.1390 0.7062 0.6997 0.1116 0.1175 0.6431 0.7648 0.6258 0.7631 0 1 0 2 0 7 1 12 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 16 11 18 12 13 12 14 13 15 14 18 15 16 15 17 18 19 18 20 -0.007544432 -533.958386624510 0.43806 0.23269 0.67076 0.24726 0.11978 0.36704 0.12798 0.12314 0.25112 0.80479 2.04563 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:-2.3816,-1.6672,-.2778;-1.4976,-1.8357,.1191;-2.4857,-2.3635,-.933;2.5549,1.8796,-.0763;-1.2092,1.9726,.6441;-1.2447,1.4856,-.215;-1.3039,.513,-1.628;-1.7717,-.2467,-1.2243;-2.0506,1.7732,1.0663;-.3835,.1992,-1.7043;2.6856,.9749,.2223;2.0202,.8554,.9324;.1681,-1.9793,.6686;.6019,-1.6823,-.1504;.2733,-1.2101,1.2577;1.2911,-.555,-1.5318;1.8704,.007,-.9666;1.8412,-.8597,-2.2596;.6059,.4933,1.9372;-.0835,1.0639,1.5125;.6139,.7322,2.8693; 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 393.4948800884 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 3.256e-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:-2.3816,-1.6672,-.2778;-1.4976,-1.8357,.1191;-2.4857,-2.3635,-.933;2.5549,1.8796,-.0763;-1.2092,1.9726,.6441;-1.2447,1.4856,-.215;-1.3039,.513,-1.628;-1.7717,-.2467,-1.2243;-2.0506,1.7732,1.0663;-.3835,.1992,-1.7043;2.6856,.9749,.2223;2.0202,.8554,.9324;.1681,-1.9793,.6686;.6019,-1.6823,-.1504;.2733,-1.2101,1.2577;1.2911,-.555,-1.5318;1.8704,.007,-.9666;1.8412,-.8597,-2.2596;.6059,.4933,1.9372;-.0835,1.0639,1.5125;.6139,.7322,2.8693; 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 818.2582 GEPOL Surface-area 659.3970 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01049691 393.49488009 -927.50537700 -1519.97133051 592.46595351 -0.05859204 -1064.68067654 530.67017963 2.00629453 34.999982778212 34.999982778212 69.999965556423 -35.078840029275 -3.127055277032 -38.205895306308 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 -530.2776 -530.2199 -530.1423 -530.0711 -529.9713 -529.9074 -529.8032 -30.5368 -30.2269 -30.1639 -30.0095 -29.8397 -29.5919 -29.4510 -16.2445 -16.0912 -15.8518 -15.8014 -15.7770 -15.6413 -15.5638 -13.3333 -12.9344 -12.5463 -12.2355 -12.1465 -11.9363 -11.4093 -10.1660 -10.1329 -10.0423 -9.9924 -9.9052 -9.7940 -9.7484 2.9494 4.3937 4.4380 5.0613 5.1883 6.4332 6.6969 8.0721 8.1732 8.8445 9.0539 9.3192 9.5286 9.8434 22.0534 22.3983 23.2210 23.3111 23.9322 24.2054 24.7340 25.2373 25.4490 25.7926 26.1173 26.6192 27.0613 27.1330 27.6516 28.0076 28.2161 28.5838 29.5225 30.0736 30.7340 31.0592 31.3209 31.5863 32.3107 32.6514 32.7905 33.0979 33.8486 34.4098 34.8189 36.4850 37.4487 38.4016 39.3142 47.0615 47.6772 47.9773 48.2091 48.2558 48.4008 48.4620 48.4993 48.6145 48.6690 48.6975 48.7753 48.8912 48.9692 48.9878 49.1576 49.2727 49.4448 49.4784 50.6661 50.8516 51.3991 53.2955 53.5011 53.9479 54.4620 54.8298 55.3051 67.8782 68.3311 68.5710 69.1160 69.5878 69.9140 70.3645 73.6508 74.0633 74.4402 74.5601 74.8534 75.2571 75.8486 687.1721 688.8907 691.5369 694.1093 695.1008 695.1894 696.4193 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 -0.917329 0.454259 0.455847 0.460212 -0.916107 0.459112 -0.943884 0.445985 0.458816 0.452053 -0.909325 0.463555 -0.933836 0.449253 0.453509 -0.900697 0.464525 0.467222 -0.901358 0.469339 0.468849 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 8.9173 0.5457 0.5442 0.5398 8.9161 0.5409 8.9439 0.5540 0.5412 0.5479 8.9093 0.5364 8.9338 0.5507 0.5465 8.9007 0.5355 0.5328 8.9014 0.5307 0.5312 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 -0.9173 0.4543 0.4558 0.4602 -0.9161 0.4591 -0.9439 0.4460 0.4588 0.4521 -0.9093 0.4636 -0.9338 0.4493 0.4535 -0.9007 0.4645 0.4672 -0.9014 0.4693 0.4688 1.6181 0.8219 0.7765 0.7726 1.6273 0.8185 1.5995 0.8287 0.7737 0.8185 1.6357 0.8082 1.6092 0.8186 0.8152 1.6755 0.8091 0.7671 1.6838 0.8056 0.7656 1.6181 0.8219 0.7765 0.7726 1.6273 0.8185 1.5995 0.8287 0.7737 0.8185 1.6357 0.8082 1.6092 0.8186 0.8152 1.6755 0.8091 0.7671 1.6838 0.8056 0.7656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6621 0.7782 0.1474 0.1584 0.7737 0.6447 0.7743 0.1753 0.1750 0.6807 0.6964 0.1211 0.6689 0.1637 0.1392 0.7063 0.6998 0.1115 0.1174 0.6432 0.7647 0.6255 0.7631 0 1 0 2 0 7 1 12 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 16 11 18 12 13 12 14 13 15 14 18 15 16 15 17 18 19 18 20 -0.007546068 -533.958383605062 0.45478 0.23133 0.68611 0.24412 0.11945 0.36357 0.13187 0.12403 0.25591 0.81757 2.07810 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:-2.3804,-1.6661,-.2778;-1.4961,-1.8367,.1178;-2.4866,-2.3621,-.9331;2.5547,1.8802,-.0753;-1.2077,1.9721,.6436;-1.2473,1.4852,-.2154;-1.3034,.5124,-1.6284;-1.7721,-.2471,-1.2251;-2.0489,1.7763,1.0682;-.3832,.1978,-1.704;2.685,.9747,.2221;2.0205,.8537,.9329;.1682,-1.9796,.6693;.6027,-1.6836,-.1496;.2733,-1.2099,1.2578;1.2916,-.5578,-1.5305;1.8673,.0119,-.9696;1.8419,-.8596,-2.2594;.6062,.4937,1.9375;-.0846,1.0623,1.5123;.6134,.7328,2.8695; 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 393.5333079814 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 3.254e-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:-2.3804,-1.6661,-.2778;-1.4961,-1.8367,.1178;-2.4866,-2.3621,-.9331;2.5547,1.8802,-.0753;-1.2077,1.9721,.6436;-1.2473,1.4852,-.2154;-1.3034,.5124,-1.6284;-1.7721,-.2471,-1.2251;-2.0489,1.7763,1.0682;-.3832,.1978,-1.704;2.685,.9747,.2221;2.0205,.8537,.9329;.1682,-1.9796,.6693;.6027,-1.6836,-.1496;.2733,-1.2099,1.2578;1.2916,-.5578,-1.5305;1.8673,.0119,-.9696;1.8419,-.8596,-2.2594;.6062,.4937,1.9375;-.0846,1.0623,1.5123;.6134,.7328,2.8695; 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 818.2200 GEPOL Surface-area 659.3007 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01048990 393.53330798 -927.54379788 -1520.05508273 592.51128485 -0.05858824 -1064.67969047 530.66920056 2.00629637 34.999982865305 34.999982865305 69.999965730610 -35.078887604734 -3.127088670082 -38.205976274816 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 -530.2833 -530.2272 -530.1203 -530.0587 -529.9683 -529.9101 -529.8123 -30.5350 -30.2258 -30.1617 -30.0090 -29.8356 -29.5908 -29.4515 -16.2440 -16.0934 -15.8479 -15.8010 -15.7750 -15.6423 -15.5646 -13.3342 -12.9327 -12.5410 -12.2310 -12.1433 -11.9416 -11.4080 -10.1661 -10.1318 -10.0363 -9.9904 -9.9051 -9.7940 -9.7496 2.9509 4.3950 4.4380 5.0610 5.1888 6.4342 6.6957 8.0760 8.1767 8.8491 9.0561 9.3198 9.5263 9.8476 22.0547 22.3955 23.2237 23.3120 23.9326 24.2051 24.7357 25.2371 25.4484 25.7914 26.1135 26.6208 27.0666 27.1371 27.6529 28.0020 28.2090 28.5881 29.5198 30.0706 30.7330 31.0662 31.3248 31.5852 32.3120 32.6480 32.7945 33.0895 33.8601 34.4095 34.8194 36.4823 37.4529 38.4016 39.3090 47.0626 47.6816 47.9789 48.2122 48.2571 48.4017 48.4622 48.5030 48.6127 48.6648 48.6980 48.7808 48.8906 48.9673 48.9890 49.1617 49.2765 49.4438 49.4801 50.6663 50.8458 51.3982 53.3003 53.5002 53.9486 54.4584 54.8282 55.3053 67.8842 68.3371 68.5805 69.1291 69.5816 69.9126 70.3604 73.6304 74.0722 74.4301 74.5749 74.8644 75.2507 75.8713 687.1738 688.8906 691.5443 694.1146 695.1137 695.1914 696.4217 -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 -0.917292 0.454299 0.455832 0.460254 -0.916034 0.459144 -0.943992 0.446060 0.458830 0.452026 -0.909337 0.463468 -0.933825 0.449275 0.453506 -0.900682 0.464466 0.467276 -0.901511 0.469383 0.468856 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 8.9173 0.5457 0.5442 0.5397 8.9160 0.5409 8.9440 0.5539 0.5412 0.5480 8.9093 0.5365 8.9338 0.5507 0.5465 8.9007 0.5355 0.5327 8.9015 0.5306 0.5311 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 -0.9173 0.4543 0.4558 0.4603 -0.9160 0.4591 -0.9440 0.4461 0.4588 0.4520 -0.9093 0.4635 -0.9338 0.4493 0.4535 -0.9007 0.4645 0.4673 -0.9015 0.4694 0.4689 1.6182 0.8218 0.7765 0.7726 1.6274 0.8185 1.5994 0.8287 0.7736 0.8185 1.6357 0.8083 1.6093 0.8186 0.8152 1.6756 0.8092 0.7670 1.6836 0.8055 0.7656 1.6182 0.8218 0.7765 0.7726 1.6274 0.8185 1.5994 0.8287 0.7736 0.8185 1.6357 0.8083 1.6093 0.8186 0.8152 1.6756 0.8092 0.7670 1.6836 0.8055 0.7656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6620 0.7782 0.1476 0.1585 0.7737 0.6446 0.7743 0.1755 0.1751 0.6804 0.6965 0.1210 0.6689 0.1637 0.1393 0.7062 0.6998 0.1116 0.1174 0.6432 0.7647 0.6253 0.7631 0 1 0 2 0 7 1 12 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 16 11 18 12 13 12 14 13 15 14 18 15 16 15 17 18 19 18 20 -0.007546417 -533.958361695692 0.44601 0.22932 0.67533 0.25169 0.12007 0.37176 0.12927 0.12371 0.25298 0.81134 2.06226 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:-2.3802,-1.6666,-.2775;-1.4961,-1.8367,.1183;-2.4857,-2.3616,-.9342;2.5528,1.8799,-.0771;-1.2072,1.9721,.6438;-1.2501,1.4861,-.2156;-1.3034,.5127,-1.6274;-1.7718,-.248,-1.2258;-2.0483,1.7776,1.0695;-.3837,.1978,-1.7062;2.6854,.9744,.222;2.0205,.8537,.9329;.1684,-1.9791,.6688;.6024,-1.6821,-.1499;.2742,-1.2104,1.2583;1.2914,-.5555,-1.5312;1.8691,.0088,-.9675;1.8423,-.8608,-2.2581;.6057,.4932,1.9375;-.0843,1.0626,1.5126;.6133,.7322,2.8695; 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 393.5488880165 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 3.252e-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 0.014 sec Total time needed 0.020 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:-2.3802,-1.6666,-.2775;-1.4961,-1.8367,.1183;-2.4857,-2.3616,-.9342;2.5528,1.8799,-.0771;-1.2072,1.9721,.6438;-1.2501,1.4861,-.2156;-1.3034,.5127,-1.6274;-1.7718,-.248,-1.2258;-2.0483,1.7776,1.0695;-.3837,.1978,-1.7062;2.6854,.9744,.222;2.0205,.8537,.9329;.1684,-1.9791,.6688;.6024,-1.6821,-.1499;.2742,-1.2104,1.2583;1.2914,-.5555,-1.5312;1.8691,.0088,-.9675;1.8423,-.8608,-2.2581;.6057,.4932,1.9375;-.0843,1.0626,1.5126;.6133,.7322,2.8695; 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 1537 GEPOL Volume 818.2335 GEPOL Surface-area 659.2854 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01050832 393.54888802 -927.55939634 -1520.09194870 592.53255236 -0.05854766 -1064.67851498 530.66800665 2.00629867 34.999983340264 34.999983340264 69.999966680528 -35.078727101348 -3.127095720411 -38.205822821759 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 -530.2775 -530.2194 -530.1324 -530.0663 -529.9711 -529.9089 -529.8071 -30.5343 -30.2256 -30.1604 -30.0092 -29.8340 -29.5905 -29.4505 -16.2409 -16.0925 -15.8427 -15.8006 -15.7752 -15.6432 -15.5653 -13.3331 -12.9353 -12.5429 -12.2330 -12.1439 -11.9376 -11.4070 -10.1649 -10.1317 -10.0358 -9.9918 -9.9065 -9.7934 -9.7476 2.9517 4.3932 4.4387 5.0602 5.1851 6.4346 6.6956 8.0741 8.1760 8.8467 9.0569 9.3232 9.5307 9.8504 22.0493 22.3957 23.2234 23.3118 23.9294 24.2004 24.7330 25.2362 25.4467 25.7914 26.1118 26.6187 27.0647 27.1327 27.6569 28.0022 28.2137 28.5851 29.5224 30.0729 30.7369 31.0636 31.3298 31.5819 32.3099 32.6442 32.7882 33.0942 33.8613 34.4131 34.8175 36.4802 37.4491 38.3982 39.3062 47.0561 47.6810 47.9797 48.2132 48.2572 48.4011 48.4630 48.5037 48.6150 48.6675 48.6983 48.7810 48.8904 48.9675 48.9884 49.1609 49.2769 49.4430 49.4779 50.6697 50.8509 51.3938 53.2904 53.5050 53.9480 54.4569 54.8311 55.3020 67.8837 68.3086 68.5786 69.1265 69.5936 69.9152 70.3638 73.6331 74.0629 74.4249 74.5679 74.8659 75.2617 75.8969 687.1733 688.8917 691.5412 694.1176 695.1137 695.1888 696.4243 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 -0.917336 0.454301 0.455868 0.460373 -0.916129 0.459188 -0.943950 0.446120 0.458885 0.451994 -0.909411 0.463503 -0.933800 0.449286 0.453488 -0.900683 0.464385 0.467239 -0.901522 0.469383 0.468818 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 8.9173 0.5457 0.5441 0.5396 8.9161 0.5408 8.9439 0.5539 0.5411 0.5480 8.9094 0.5365 8.9338 0.5507 0.5465 8.9007 0.5356 0.5328 8.9015 0.5306 0.5312 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 -0.9173 0.4543 0.4559 0.4604 -0.9161 0.4592 -0.9439 0.4461 0.4589 0.4520 -0.9094 0.4635 -0.9338 0.4493 0.4535 -0.9007 0.4644 0.4672 -0.9015 0.4694 0.4688 1.6181 0.8218 0.7765 0.7726 1.6274 0.8184 1.5994 0.8286 0.7736 0.8185 1.6358 0.8083 1.6093 0.8186 0.8152 1.6755 0.8093 0.7670 1.6836 0.8056 0.7656 1.6181 0.8218 0.7765 0.7726 1.6274 0.8184 1.5994 0.8286 0.7736 0.8185 1.6358 0.8083 1.6093 0.8186 0.8152 1.6755 0.8093 0.7670 1.6836 0.8056 0.7656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6620 0.7781 0.1476 0.1585 0.7736 0.6446 0.7743 0.1756 0.1751 0.6803 0.6966 0.1209 0.6689 0.1639 0.1393 0.7062 0.6998 0.1116 0.1174 0.6432 0.7647 0.6252 0.7631 0 1 0 2 0 7 1 12 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 16 11 18 12 13 12 14 13 15 14 18 15 16 15 17 18 19 18 20 -0.007545988 -533.958371741022 0.44474 0.22906 0.67380 0.24693 0.11975 0.36668 0.12879 0.12359 0.25239 0.80757 2.05267 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:-2.3802,-1.6666,-.2775;-1.4961,-1.8367,.1183;-2.4857,-2.3616,-.9342;2.5528,1.8799,-.0771;-1.2072,1.9721,.6438;-1.2501,1.4861,-.2156;-1.3034,.5127,-1.6274;-1.7718,-.248,-1.2258;-2.0483,1.7776,1.0695;-.3837,.1978,-1.7062;2.6854,.9744,.222;2.0205,.8537,.9329;.1684,-1.9791,.6688;.6024,-1.6821,-.1499;.2742,-1.2104,1.2583;1.2914,-.5555,-1.5312;1.8691,.0088,-.9675;1.8423,-.8608,-2.2581;.6057,.4932,1.9375;-.0843,1.0626,1.5126;.6133,.7322,2.8695; 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 393.5488880165 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 3.252e-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:-2.3802,-1.6666,-.2775;-1.4961,-1.8367,.1183;-2.4857,-2.3616,-.9342;2.5528,1.8799,-.0771;-1.2072,1.9721,.6438;-1.2501,1.4861,-.2156;-1.3034,.5127,-1.6274;-1.7718,-.248,-1.2258;-2.0483,1.7776,1.0695;-.3837,.1978,-1.7062;2.6854,.9744,.222;2.0205,.8537,.9329;.1684,-1.9791,.6688;.6024,-1.6821,-.1499;.2742,-1.2104,1.2583;1.2914,-.5555,-1.5312;1.8691,.0088,-.9675;1.8423,-.8608,-2.2581;.6057,.4932,1.9375;-.0843,1.0626,1.5126;.6133,.7322,2.8695; 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 1537 GEPOL Volume 818.2335 GEPOL Surface-area 659.2854 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.1s) Overall time for CPCM initialization 0.2s -534.01053412 393.54888802 -927.55942213 -1520.09184326 592.53242113 -0.05855142 -1064.67870260 530.66816849 2.00629841 34.999983355030 34.999983355030 69.999966710060 -35.078676361709 -3.127093399931 -38.205769761640 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 -530.2807 -530.2223 -530.1360 -530.0635 -529.9701 -529.9073 -529.8085 -30.5349 -30.2261 -30.1610 -30.0090 -29.8348 -29.5905 -29.4507 -16.2417 -16.0930 -15.8439 -15.8004 -15.7751 -15.6431 -15.5654 -13.3335 -12.9357 -12.5434 -12.2331 -12.1439 -11.9380 -11.4074 -10.1657 -10.1324 -10.0373 -9.9914 -9.9062 -9.7931 -9.7480 2.9515 4.3929 4.4387 5.0602 5.1843 6.4345 6.6954 8.0737 8.1758 8.8464 9.0567 9.3233 9.5304 9.8502 22.0491 22.3957 23.2231 23.3114 23.9294 24.2001 24.7328 25.2360 25.4467 25.7913 26.1113 26.6185 27.0648 27.1325 27.6566 28.0022 28.2132 28.5851 29.5221 30.0727 30.7363 31.0632 31.3297 31.5813 32.3097 32.6439 32.7876 33.0938 33.8609 34.4127 34.8169 36.4801 37.4490 38.3980 39.3059 47.0557 47.6808 47.9792 48.2132 48.2571 48.4009 48.4625 48.5031 48.6144 48.6671 48.6982 48.7803 48.8905 48.9675 48.9882 49.1607 49.2765 49.4431 49.4778 50.6696 50.8506 51.3938 53.2899 53.5049 53.9474 54.4569 54.8306 55.3019 67.8839 68.3075 68.5786 69.1266 69.5931 69.9147 70.3635 73.6323 74.0629 74.4248 74.5675 74.8660 75.2612 75.8965 687.1718 688.8917 691.5405 694.1165 695.1143 695.1869 696.4239 -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 -0.917331 0.454314 0.455866 0.460410 -0.916130 0.459197 -0.943978 0.446121 0.458903 0.452019 -0.909464 0.463520 -0.933798 0.449260 0.453506 -0.900707 0.464393 0.467234 -0.901547 0.469396 0.468815 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 8.9173 0.5457 0.5441 0.5396 8.9161 0.5408 8.9440 0.5539 0.5411 0.5480 8.9095 0.5365 8.9338 0.5507 0.5465 8.9007 0.5356 0.5328 8.9015 0.5306 0.5312 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 -0.9173 0.4543 0.4559 0.4604 -0.9161 0.4592 -0.9440 0.4461 0.4589 0.4520 -0.9095 0.4635 -0.9338 0.4493 0.4535 -0.9007 0.4644 0.4672 -0.9015 0.4694 0.4688 1.6182 0.8218 0.7765 0.7725 1.6274 0.8184 1.5994 0.8286 0.7736 0.8185 1.6357 0.8083 1.6093 0.8186 0.8152 1.6755 0.8093 0.7671 1.6836 0.8056 0.7656 1.6182 0.8218 0.7765 0.7725 1.6274 0.8184 1.5994 0.8286 0.7736 0.8185 1.6357 0.8083 1.6093 0.8186 0.8152 1.6755 0.8093 0.7671 1.6836 0.8056 0.7656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6620 0.7781 0.1476 0.1585 0.7736 0.6446 0.7743 0.1756 0.1751 0.6803 0.6966 0.1209 0.6689 0.1639 0.1393 0.7062 0.6998 0.1116 0.1174 0.6431 0.7647 0.6252 0.7631 0 1 0 2 0 7 1 12 3 10 4 5 4 8 4 19 5 6 6 7 6 9 9 15 10 11 10 16 11 18 12 13 12 14 13 15 14 18 15 16 15 17 18 19 18 20 -0.007545988 -533.958397533559 0.44474 0.22895 0.67369 0.24693 0.11989 0.36682 0.12879 0.12373 0.25252 0.80758 2.05271