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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.6675,-1.3598,-1.8895;-.7212,-2.0405,-2.5682;-.5002,-1.8347,-1.0472;.7936,1.1463,-.4952;3.2863,-1.7778,.8453;-3.6439,-.078,-1.468;2.0022,.4101,2.7428;2.5998,.3416,3.4946;.1865,1.7335,.1195;-.3604,1.0756,.6933;2.165,1.2896,2.3856;-.507,2.1859,-.4877;2.4623,-1.2929,.735;2.3848,-.685,1.5098;1.5809,.2436,-1.345;.8822,-.329,-1.7197;-2.7948,.2105,-1.1189;-2.1245,-.3957,-1.4985;-1.2848,.0722,1.3833;-.8582,-.7998,1.24;-2.02,.0745,.7472;-.0505,-2.2725,.6107;-.1848,-3.1458,.9917;.9082,-2.0727,.6937;-1.663,2.6552,-1.377;-2.1834,3.283,-.8636;-2.1946,1.8256,-1.3791;2.0337,-.3264,-.6851; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 633.0359359441 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 2.548e-02 Time for diagonalization 0.006 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 0.017 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.6675,-1.3598,-1.8895;-.7212,-2.0405,-2.5682;-.5002,-1.8347,-1.0472;.7936,1.1463,-.4952;3.2863,-1.7778,.8453;-3.6439,-.078,-1.468;2.0022,.4101,2.7428;2.5998,.3416,3.4946;.1865,1.7335,.1195;-.3604,1.0756,.6933;2.165,1.2896,2.3856;-.507,2.1859,-.4877;2.4623,-1.2929,.735;2.3848,-.685,1.5098;1.5809,.2436,-1.345;.8822,-.329,-1.7197;-2.7948,.2105,-1.1189;-2.1245,-.3957,-1.4985;-1.2848,.0722,1.3833;-.8582,-.7998,1.24;-2.02,.0745,.7472;-.0505,-2.2725,.6107;-.1848,-3.1458,.9917;.9082,-2.0727,.6937;-1.663,2.6552,-1.377;-2.1834,3.283,-.8636;-2.1946,1.8256,-1.3791;2.0337,-.3264,-.6851; 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 2003 GEPOL Volume 1050.4104 GEPOL Surface-area 833.2931 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04713489 633.03593594 -1320.08307083 -2194.43211501 874.34904418 -0.13613558 -1369.63946734 682.59233245 2.00652630 44.999984929951 44.999984929951 89.999969859901 -45.129134168538 -4.028226301946 -49.157360470484 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4871 -530.6587 -530.5812 -530.5452 -530.5397 -530.5224 -530.4951 -530.4792 -530.4483 -31.9640 -30.8548 -30.6920 -30.6067 -30.5283 -30.3622 -30.2290 -30.0565 -29.9545 -17.0840 -16.9739 -16.6782 -16.5689 -16.4653 -16.2663 -16.2067 -16.1334 -16.0469 -15.9619 -13.6068 -13.5757 -13.0205 -12.9590 -12.6916 -12.5497 -12.2655 -12.0375 -11.7192 -10.5705 -10.5304 -10.4531 -10.4120 -10.3825 -10.3591 -10.3226 -10.2805 2.5952 3.5699 4.0246 4.6709 4.8684 4.9869 5.6394 6.1137 6.3934 7.3751 7.7216 7.9179 8.3576 8.7342 8.8861 9.1812 9.5194 9.6860 10.0525 19.8248 21.2245 21.7238 22.6322 22.8071 23.0684 23.4216 23.7838 24.0415 24.3919 25.0188 25.3836 25.7952 25.9522 26.2347 26.3307 26.8967 26.9682 27.2455 27.6373 27.8486 28.0032 28.8309 29.2387 29.7536 29.8840 30.4307 30.6063 30.9169 31.4359 31.5753 31.7073 31.9958 32.2239 32.3959 32.9346 33.2926 34.1939 34.5423 35.4321 36.5520 36.9959 37.3492 37.5978 38.5679 38.8373 46.1135 46.7456 46.8523 47.0697 47.7013 47.8390 47.8920 47.9924 48.0729 48.0995 48.1316 48.1999 48.2480 48.2820 48.3733 48.4047 48.4671 48.5219 48.5934 48.6390 48.7922 48.9919 49.2584 49.4702 49.7599 50.6875 51.4184 51.6726 52.6094 53.0233 53.2179 53.8658 54.1966 54.5241 54.6995 65.1425 67.6671 68.0359 68.5095 68.8963 69.2015 69.7851 70.2728 71.9419 72.7536 73.0105 73.3350 73.5938 73.9512 74.1236 74.6013 75.2692 77.7949 78.4181 686.1889 687.9723 690.2759 691.6742 693.8985 694.2121 695.1027 695.7848 698.5475 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.889628 0.474567 0.476086 0.500957 0.476622 0.472655 -0.867254 0.476191 -0.901662 0.496933 0.474318 0.500073 -0.896283 0.479551 -0.921607 0.465729 -0.895283 0.471889 -0.913583 0.470571 0.461854 -0.892841 0.476813 0.479257 -0.898089 0.474441 0.474326 0.473395 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8896 0.5254 0.5239 0.4990 0.5234 0.5273 8.8673 0.5238 8.9017 0.5031 0.5257 0.4999 8.8963 0.5204 8.9216 0.5343 8.8953 0.5281 8.9136 0.5294 0.5381 8.8928 0.5232 0.5207 8.8981 0.5256 0.5257 0.5266 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8896 0.4746 0.4761 0.5010 0.4766 0.4727 -0.8673 0.4762 -0.9017 0.4969 0.4743 0.5001 -0.8963 0.4796 -0.9216 0.4657 -0.8953 0.4719 -0.9136 0.4706 0.4619 -0.8928 0.4768 0.4793 -0.8981 0.4744 0.4743 0.4734 1.7024 0.7607 0.7918 0.7753 0.7592 0.7627 1.6902 0.7581 1.6831 0.7826 0.7609 0.7783 1.6993 0.7913 1.6540 0.8045 1.6861 0.7970 1.6583 0.8020 0.8008 1.7008 0.7590 0.7898 1.6729 0.7600 0.7982 0.7984 1.7024 0.7607 0.7918 0.7753 0.7592 0.7627 1.6902 0.7581 1.6831 0.7826 0.7609 0.7783 1.6993 0.7913 1.6540 0.8045 1.6861 0.7970 1.6583 0.8020 0.8008 1.7008 0.7590 0.7898 1.6729 0.7600 0.7982 0.7984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7592 0.6527 0.1223 0.1343 0.1331 0.5171 0.2593 0.7563 0.7604 0.7589 0.7576 0.1573 0.5455 0.5507 0.2343 0.2292 0.6306 0.1421 0.1342 0.6816 0.6629 0.6592 0.1452 0.6672 0.7106 0.1328 0.7564 0.6432 0.7604 0.6510 0 1 0 2 0 15 0 17 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 23 12 27 14 15 14 27 16 17 16 26 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.011436874 -686.975471957529 0.19687 0.16673 0.36359 -2.57085 0.37126 -2.19959 0.56456 0.15452 0.71908 2.34254 5.95425 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.6648,-1.3603,-1.8904;-.7194,-2.0408,-2.5692;-.4992,-1.8358,-1.0482;.7909,1.1477,-.4965;3.2824,-1.7781,.8454;-3.6405,-.0778,-1.4726;1.9999,.4134,2.7491;2.6192,.3387,3.4828;.1845,1.7335,.1201;-.3606,1.0746,.6941;2.16,1.2919,2.389;-.5098,2.1872,-.4856;2.4587,-1.2926,.7352;2.3803,-.6864,1.5111;1.5805,.2452,-1.3448;.8824,-.3279,-1.72;-2.7931,.2104,-1.1197;-2.1215,-.3953,-1.4978;-1.2843,.0709,1.3859;-.8583,-.8013,1.2414;-2.021,.0732,.7516;-.0525,-2.2741,.6113;-.1867,-3.1469,.9937;.9061,-2.0738,.6943;-1.662,2.6562,-1.378;-2.1844,3.2838,-.8661;-2.1924,1.8259,-1.3813;2.0328,-.3248,-.6848; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 632.9349132259 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 2.548e-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 0.017 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.6648,-1.3603,-1.8904;-.7194,-2.0408,-2.5692;-.4992,-1.8358,-1.0482;.7909,1.1477,-.4965;3.2824,-1.7781,.8454;-3.6405,-.0778,-1.4726;1.9999,.4134,2.7491;2.6192,.3387,3.4828;.1845,1.7335,.1201;-.3606,1.0746,.6941;2.16,1.2919,2.389;-.5098,2.1872,-.4856;2.4587,-1.2926,.7352;2.3803,-.6864,1.5111;1.5805,.2452,-1.3448;.8824,-.3279,-1.72;-2.7931,.2104,-1.1197;-2.1215,-.3953,-1.4978;-1.2843,.0709,1.3859;-.8583,-.8013,1.2414;-2.021,.0732,.7516;-.0525,-2.2741,.6113;-.1867,-3.1469,.9937;.9061,-2.0738,.6943;-1.662,2.6562,-1.378;-2.1844,3.2838,-.8661;-2.1924,1.8259,-1.3813;2.0328,-.3248,-.6848; 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 2005 GEPOL Volume 1050.7506 GEPOL Surface-area 833.6669 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04711653 632.93491323 -1319.98202976 -2194.22371939 874.24168963 -0.13636558 -1369.63808045 682.59096392 2.00652829 44.999981010154 44.999981010154 89.999962020307 -45.128914002299 -4.028139296910 -49.157053299209 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4869 -530.6542 -530.5833 -530.5463 -530.5394 -530.5316 -530.4955 -530.4775 -530.4466 -31.9638 -30.8542 -30.6903 -30.6064 -30.5286 -30.3642 -30.2293 -30.0581 -29.9560 -17.0826 -16.9774 -16.6779 -16.5682 -16.4623 -16.2560 -16.2087 -16.1351 -16.0461 -15.9613 -13.6053 -13.5743 -13.0184 -12.9577 -12.6911 -12.5517 -12.2677 -12.0435 -11.7211 -10.5716 -10.5298 -10.4523 -10.4115 -10.3826 -10.3612 -10.3226 -10.2809 2.5932 3.5677 4.0241 4.6705 4.8667 4.9867 5.6362 6.1112 6.3965 7.3743 7.7192 7.9130 8.3489 8.7316 8.8851 9.1733 9.5034 9.6895 10.0522 19.8244 21.2247 21.7229 22.6286 22.8035 23.0773 23.4230 23.7829 24.0469 24.3982 25.0231 25.3847 25.8050 25.9513 26.2374 26.3331 26.9022 26.9674 27.2478 27.6416 27.8499 28.0008 28.8294 29.2341 29.7501 29.8858 30.4370 30.6107 30.9140 31.4301 31.5728 31.6852 31.9944 32.2250 32.3963 32.9402 33.2857 34.1727 34.5467 35.4279 36.5363 36.9955 37.3460 37.5994 38.5783 38.8434 46.1169 46.7454 46.8508 47.0744 47.6973 47.8361 47.8914 47.9919 48.0711 48.0955 48.1327 48.2008 48.2487 48.2819 48.3728 48.4042 48.4643 48.5197 48.5929 48.6384 48.7932 48.9884 49.2584 49.4719 49.7572 50.6772 51.4197 51.6667 52.6073 53.0222 53.2227 53.8649 54.2019 54.5149 54.6918 65.1261 67.6594 68.0292 68.5009 68.9013 69.1962 69.7718 70.2568 71.9351 72.7621 73.0132 73.3210 73.5935 73.9380 74.1228 74.5876 75.2118 77.8009 78.4180 686.1890 687.9745 690.2683 691.6611 693.8780 694.2194 695.0977 695.7767 698.5471 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.889573 0.474606 0.476077 0.500939 0.476782 0.472558 -0.867164 0.476001 -0.901726 0.497007 0.474058 0.500112 -0.895879 0.479249 -0.921652 0.465772 -0.895362 0.471759 -0.913437 0.470574 0.461820 -0.892866 0.476793 0.479307 -0.897972 0.474536 0.474311 0.473371 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8896 0.5254 0.5239 0.4991 0.5232 0.5274 8.8672 0.5240 8.9017 0.5030 0.5259 0.4999 8.8959 0.5208 8.9217 0.5342 8.8954 0.5282 8.9134 0.5294 0.5382 8.8929 0.5232 0.5207 8.8980 0.5255 0.5257 0.5266 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8896 0.4746 0.4761 0.5009 0.4768 0.4726 -0.8672 0.4760 -0.9017 0.4970 0.4741 0.5001 -0.8959 0.4792 -0.9217 0.4658 -0.8954 0.4718 -0.9134 0.4706 0.4618 -0.8929 0.4768 0.4793 -0.8980 0.4745 0.4743 0.4734 1.7025 0.7606 0.7918 0.7753 0.7590 0.7627 1.6902 0.7582 1.6829 0.7825 0.7612 0.7782 1.6999 0.7917 1.6540 0.8045 1.6858 0.7972 1.6584 0.8020 0.8007 1.7008 0.7590 0.7897 1.6731 0.7599 0.7983 0.7984 1.7025 0.7606 0.7918 0.7753 0.7590 0.7627 1.6902 0.7582 1.6829 0.7825 0.7612 0.7782 1.6999 0.7917 1.6540 0.8045 1.6858 0.7972 1.6584 0.8020 0.8007 1.7008 0.7590 0.7897 1.6731 0.7599 0.7983 0.7984 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7592 0.6528 0.1224 0.1343 0.1330 0.5172 0.2592 0.7561 0.7605 0.7591 0.7578 0.1569 0.5457 0.5502 0.2341 0.2295 0.6314 0.1421 0.1340 0.6815 0.6630 0.6594 0.1452 0.6671 0.7111 0.1330 0.7564 0.6431 0.7603 0.6510 0 1 0 2 0 15 0 17 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 23 12 27 14 15 14 27 16 17 16 26 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.011434461 -686.975499104297 0.20886 0.16656 0.37543 -2.57726 0.37087 -2.20639 0.54504 0.15130 0.69634 2.34392 5.95778 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.6632,-1.3611,-1.8911;-.7175,-2.0413,-2.5701;-.4978,-1.8369,-1.0491;.7918,1.1469,-.4914;3.2796,-1.7797,.8448;-3.6384,-.0781,-1.4751;2.0027,.4147,2.7495;2.6224,.3387,3.4823;.1823,1.7341,.1207;-.3635,1.0767,.6954;2.1621,1.2942,2.3914;-.5098,2.1855,-.4895;2.4561,-1.294,.7343;2.3805,-.6842,1.5072;1.5791,.2469,-1.345;.881,-.3262,-1.7204;-2.7915,.2103,-1.1212;-2.1195,-.3948,-1.4992;-1.2839,.0696,1.3885;-.8575,-.8024,1.2432;-2.0209,.0716,.7549;-.0545,-2.2755,.612;-.1886,-3.1481,.9948;.9041,-2.0749,.6954;-1.6625,2.6567,-1.3787;-2.1839,3.2849,-.8664;-2.1935,1.8269,-1.3816;2.0315,-.3239,-.6858; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 632.8525508231 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 2.547e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.019 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.6632,-1.3611,-1.8911;-.7175,-2.0413,-2.5701;-.4978,-1.8369,-1.0491;.7918,1.1469,-.4914;3.2796,-1.7797,.8448;-3.6384,-.0781,-1.4751;2.0027,.4147,2.7495;2.6224,.3387,3.4823;.1823,1.7341,.1207;-.3635,1.0767,.6954;2.1621,1.2942,2.3914;-.5098,2.1855,-.4895;2.4561,-1.294,.7343;2.3805,-.6842,1.5072;1.5791,.2469,-1.345;.881,-.3262,-1.7204;-2.7915,.2103,-1.1212;-2.1195,-.3948,-1.4992;-1.2839,.0696,1.3885;-.8575,-.8024,1.2432;-2.0209,.0716,.7549;-.0545,-2.2755,.612;-.1886,-3.1481,.9948;.9041,-2.0749,.6954;-1.6625,2.6567,-1.3787;-2.1839,3.2849,-.8664;-2.1935,1.8269,-1.3816;2.0315,-.3239,-.6858; 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 2004 GEPOL Volume 1050.8458 GEPOL Surface-area 833.8960 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04710889 632.85255082 -1319.89965971 -2194.06032528 874.16066556 -0.13635035 -1369.64023089 682.59312199 2.00652510 44.999978801017 44.999978801017 89.999957602034 -45.129020149163 -4.028107468549 -49.157127617712 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4865 -530.6575 -530.5874 -530.5486 -530.5382 -530.5367 -530.4960 -530.4763 -530.4428 -31.9627 -30.8558 -30.6906 -30.6081 -30.5293 -30.3669 -30.2292 -30.0597 -29.9574 -17.0820 -16.9800 -16.6786 -16.5675 -16.4626 -16.2576 -16.2105 -16.1340 -16.0452 -15.9618 -13.6050 -13.5743 -13.0180 -12.9588 -12.6917 -12.5520 -12.2694 -12.0454 -11.7210 -10.5724 -10.5291 -10.4524 -10.4123 -10.3841 -10.3630 -10.3229 -10.2802 2.5929 3.5679 4.0241 4.6700 4.8654 4.9867 5.6346 6.1101 6.3966 7.3741 7.7181 7.9106 8.3468 8.7306 8.8861 9.1691 9.5031 9.6923 10.0502 19.8325 21.2290 21.7243 22.6215 22.8023 23.0788 23.4209 23.7826 24.0453 24.4027 25.0276 25.3797 25.8081 25.9527 26.2394 26.3372 26.9058 26.9643 27.2392 27.6416 27.8491 27.9982 28.8277 29.2224 29.7572 29.8810 30.4401 30.6084 30.9115 31.4302 31.5784 31.6796 31.9958 32.2220 32.3891 32.9388 33.2777 34.1730 34.5467 35.4324 36.5323 36.9842 37.3443 37.5945 38.5729 38.8403 46.1152 46.7445 46.8533 47.0757 47.6977 47.8359 47.8920 47.9917 48.0682 48.0934 48.1338 48.2009 48.2483 48.2813 48.3706 48.4056 48.4596 48.5160 48.5919 48.6383 48.7915 48.9851 49.2579 49.4743 49.7530 50.6702 51.4238 51.6663 52.6057 53.0210 53.2274 53.8655 54.2058 54.5077 54.6893 65.1344 67.6523 68.0257 68.4961 68.9009 69.1950 69.7669 70.2535 71.9496 72.7591 73.0144 73.3191 73.6148 73.9197 74.1257 74.5874 75.1950 77.8130 78.4105 686.1876 687.9756 690.2607 691.6532 693.8775 694.2198 695.0953 695.7702 698.5465 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.889505 0.474638 0.476063 0.500919 0.476829 0.472501 -0.867294 0.475893 -0.901765 0.497027 0.474094 0.500185 -0.895767 0.479229 -0.921652 0.465751 -0.895414 0.471697 -0.913390 0.470568 0.461801 -0.892898 0.476782 0.479338 -0.897936 0.474572 0.474368 0.473363 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8895 0.5254 0.5239 0.4991 0.5232 0.5275 8.8673 0.5241 8.9018 0.5030 0.5259 0.4998 8.8958 0.5208 8.9217 0.5342 8.8954 0.5283 8.9134 0.5294 0.5382 8.8929 0.5232 0.5207 8.8979 0.5254 0.5256 0.5266 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8895 0.4746 0.4761 0.5009 0.4768 0.4725 -0.8673 0.4759 -0.9018 0.4970 0.4741 0.5002 -0.8958 0.4792 -0.9217 0.4658 -0.8954 0.4717 -0.9134 0.4706 0.4618 -0.8929 0.4768 0.4793 -0.8979 0.4746 0.4744 0.4734 1.7026 0.7606 0.7918 0.7754 0.7590 0.7628 1.6899 0.7583 1.6829 0.7825 0.7611 0.7781 1.7000 0.7917 1.6540 0.8045 1.6855 0.7973 1.6584 0.8021 0.8006 1.7008 0.7590 0.7897 1.6732 0.7599 0.7982 0.7984 1.7026 0.7606 0.7918 0.7754 0.7590 0.7628 1.6899 0.7583 1.6829 0.7825 0.7611 0.7781 1.7000 0.7917 1.6540 0.8045 1.6855 0.7973 1.6584 0.8021 0.8006 1.7008 0.7590 0.7897 1.6732 0.7599 0.7982 0.7984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7591 0.6529 0.1225 0.1342 0.1329 0.5173 0.2591 0.7561 0.7606 0.7592 0.7579 0.1566 0.5459 0.5499 0.2340 0.2297 0.6318 0.1421 0.1339 0.6814 0.6632 0.6595 0.1453 0.6670 0.7115 0.1331 0.7564 0.6430 0.7603 0.6509 0 1 0 2 0 15 0 17 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 23 12 27 14 15 14 27 16 17 16 26 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.011430626 -686.975535275282 0.21396 0.16637 0.38033 -2.57510 0.37145 -2.20366 0.54352 0.14999 0.69351 2.34131 5.95113 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.6611,-1.362,-1.8918;-.7152,-2.0422,-2.571;-.4971,-1.838,-1.0497;.7884,1.1486,-.4938;3.2767,-1.7803,.8439;-3.6361,-.0779,-1.4783;2.0063,.4163,2.7507;2.6273,.3407,3.4819;.181,1.7338,.1219;-.3628,1.075,.6965;2.1658,1.2955,2.3915;-.5128,2.1876,-.4852;2.4534,-1.2943,.7336;2.3778,-.6859,1.5067;1.5778,.2484,-1.3458;.8804,-.3258,-1.7208;-2.7895,.2106,-1.1236;-2.1175,-.395,-1.5007;-1.2832,.0681,1.3915;-.8581,-.8044,1.2459;-2.0206,.0709,.7585;-.0566,-2.2768,.613;-.1905,-3.1494,.996;.9021,-2.0762,.6956;-1.6615,2.6572,-1.3787;-2.1847,3.2857,-.869;-2.1928,1.8275,-1.3835;2.03,-.3214,-.6856; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 632.7634207888 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 2.548e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.028 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.6611,-1.362,-1.8918;-.7152,-2.0422,-2.571;-.4971,-1.838,-1.0497;.7884,1.1486,-.4938;3.2767,-1.7803,.8439;-3.6361,-.0779,-1.4783;2.0063,.4163,2.7507;2.6273,.3407,3.4819;.181,1.7338,.1219;-.3628,1.075,.6965;2.1658,1.2955,2.3915;-.5128,2.1876,-.4852;2.4534,-1.2943,.7336;2.3778,-.6859,1.5067;1.5778,.2484,-1.3458;.8804,-.3258,-1.7208;-2.7895,.2106,-1.1236;-2.1175,-.395,-1.5007;-1.2832,.0681,1.3915;-.8581,-.8044,1.2459;-2.0206,.0709,.7585;-.0566,-2.2768,.613;-.1905,-3.1494,.996;.9021,-2.0762,.6956;-1.6615,2.6572,-1.3787;-2.1847,3.2857,-.869;-2.1928,1.8275,-1.3835;2.03,-.3214,-.6856; 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 2006 GEPOL Volume 1050.9197 GEPOL Surface-area 833.9922 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04703371 632.76342079 -1319.81045449 -2193.88465492 874.07420043 -0.13632672 -1369.64085599 682.59382228 2.00652396 44.999975069464 44.999975069464 89.999950138928 -45.129235338103 -4.028075544478 -49.157310882582 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4887 -530.6479 -530.5841 -530.5491 -530.5387 -530.5371 -530.4952 -530.4764 -530.4413 -31.9636 -30.8561 -30.6892 -30.6073 -30.5299 -30.3678 -30.2286 -30.0607 -29.9584 -17.0812 -16.9834 -16.6798 -16.5666 -16.4611 -16.2561 -16.2094 -16.1332 -16.0441 -15.9619 -13.6041 -13.5749 -13.0189 -12.9584 -12.6915 -12.5511 -12.2686 -12.0450 -11.7214 -10.5723 -10.5293 -10.4515 -10.4118 -10.3838 -10.3632 -10.3230 -10.2800 2.5927 3.5684 4.0245 4.6700 4.8644 4.9875 5.6331 6.1087 6.3981 7.3721 7.7170 7.9066 8.3461 8.7281 8.8864 9.1680 9.5024 9.6943 10.0500 19.8376 21.2295 21.7214 22.6191 22.8010 23.0786 23.4226 23.7833 24.0482 24.4030 25.0281 25.3813 25.8101 25.9550 26.2407 26.3389 26.9087 26.9687 27.2336 27.6399 27.8514 27.9941 28.8252 29.2149 29.7549 29.8795 30.4415 30.6082 30.9083 31.4294 31.5816 31.6784 31.9958 32.2237 32.3937 32.9360 33.2696 34.1628 34.5449 35.4265 36.5242 36.9832 37.3448 37.5981 38.5778 38.8470 46.1179 46.7444 46.8495 47.0763 47.7017 47.8358 47.8909 47.9919 48.0679 48.0905 48.1348 48.2024 48.2492 48.2825 48.3708 48.4057 48.4584 48.5173 48.5917 48.6396 48.7933 48.9807 49.2579 49.4719 49.7520 50.6611 51.4228 51.6653 52.6031 53.0164 53.2294 53.8668 54.2108 54.5020 54.6769 65.1385 67.6430 68.0268 68.4960 68.9059 69.1927 69.7623 70.2475 71.9507 72.7568 73.0110 73.3182 73.6165 73.9238 74.1258 74.5898 75.1891 77.8092 78.4117 686.1899 687.9788 690.2579 691.6424 693.8730 694.2270 695.0879 695.7693 698.5428 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.889413 0.474680 0.476033 0.500915 0.476873 0.472419 -0.867300 0.475760 -0.901786 0.497049 0.474029 0.500260 -0.895607 0.479155 -0.921707 0.465795 -0.895484 0.471625 -0.913239 0.470581 0.461706 -0.892903 0.476777 0.479373 -0.897870 0.474603 0.474373 0.473299 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8894 0.5253 0.5240 0.4991 0.5231 0.5276 8.8673 0.5242 8.9018 0.5030 0.5260 0.4997 8.8956 0.5208 8.9217 0.5342 8.8955 0.5284 8.9132 0.5294 0.5383 8.8929 0.5232 0.5206 8.8979 0.5254 0.5256 0.5267 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8894 0.4747 0.4760 0.5009 0.4769 0.4724 -0.8673 0.4758 -0.9018 0.4970 0.4740 0.5003 -0.8956 0.4792 -0.9217 0.4658 -0.8955 0.4716 -0.9132 0.4706 0.4617 -0.8929 0.4768 0.4794 -0.8979 0.4746 0.4744 0.4733 1.7027 0.7606 0.7918 0.7754 0.7590 0.7628 1.6897 0.7584 1.6828 0.7825 0.7612 0.7780 1.7003 0.7919 1.6540 0.8045 1.6852 0.7973 1.6585 0.8021 0.8005 1.7008 0.7591 0.7896 1.6733 0.7598 0.7982 0.7984 1.7027 0.7606 0.7918 0.7754 0.7590 0.7628 1.6897 0.7584 1.6828 0.7825 0.7612 0.7780 1.7003 0.7919 1.6540 0.8045 1.6852 0.7973 1.6585 0.8021 0.8005 1.7008 0.7591 0.7896 1.6733 0.7598 0.7982 0.7984 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7591 0.6530 0.1226 0.1341 0.1329 0.5173 0.2591 0.7561 0.7607 0.7593 0.7580 0.1564 0.5461 0.5496 0.2337 0.2299 0.6322 0.1421 0.1337 0.6812 0.6633 0.6597 0.1453 0.6669 0.7121 0.1333 0.7564 0.6429 0.7603 0.6508 0 1 0 2 0 15 0 17 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 23 12 27 14 15 14 27 16 17 16 26 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.011426060 -686.975508573678 0.20925 0.16535 0.37461 -2.57435 0.37154 -2.20281 0.53927 0.14871 0.68797 2.33795 5.94259 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.6577,-1.3633,-1.8929;-.7115,-2.0432,-2.5724;-.496,-1.8397,-1.0506;.786,1.1501,-.492;3.2719,-1.7806,.8437;-3.6326,-.0778,-1.4856;2.0103,.419,2.7548;2.6434,.3414,3.4762;.1781,1.7348,.1235;-.3643,1.0758,.6986;2.1677,1.2974,2.3926;-.5157,2.1879,-.4848;2.4488,-1.2941,.7336;2.3736,-.6869,1.5074;1.5759,.2507,-1.3454;.878,-.3221,-1.7219;-2.7873,.2105,-1.1273;-2.114,-.3942,-1.5034;-1.2831,.0663,1.3951;-.8575,-.806,1.2485;-2.0218,.0679,.7639;-.0597,-2.2788,.6139;-.1939,-3.1509,.9978;.8988,-2.0777,.6975;-1.6612,2.658,-1.3796;-2.1849,3.2858,-.8694;-2.1917,1.8277,-1.3849;2.0275,-.3216,-.6871; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 632.6017794789 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 2.549e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.020 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.6577,-1.3633,-1.8929;-.7115,-2.0432,-2.5724;-.496,-1.8397,-1.0506;.786,1.1501,-.492;3.2719,-1.7806,.8437;-3.6326,-.0778,-1.4856;2.0103,.419,2.7548;2.6434,.3414,3.4762;.1781,1.7348,.1235;-.3643,1.0758,.6986;2.1677,1.2974,2.3926;-.5157,2.1879,-.4848;2.4488,-1.2941,.7336;2.3736,-.6869,1.5074;1.5759,.2507,-1.3454;.878,-.3221,-1.7219;-2.7873,.2105,-1.1273;-2.114,-.3942,-1.5034;-1.2831,.0663,1.3951;-.8575,-.806,1.2485;-2.0218,.0679,.7639;-.0597,-2.2788,.6139;-.1939,-3.1509,.9978;.8988,-2.0777,.6975;-1.6612,2.658,-1.3796;-2.1849,3.2858,-.8694;-2.1917,1.8277,-1.3849;2.0275,-.3216,-.6871; 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 2007 GEPOL Volume 1051.2192 GEPOL Surface-area 834.3969 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04695517 632.60177948 -1319.64873465 -2193.55942394 873.91068928 -0.13642827 -1369.63887734 682.59192216 2.00652664 44.999970481674 44.999970481674 89.999940963347 -45.129027942605 -4.027986389078 -49.157014331683 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4891 -530.6442 -530.5894 -530.5511 -530.5397 -530.5375 -530.4965 -530.4733 -530.4391 -31.9642 -30.8547 -30.6862 -30.6069 -30.5300 -30.3680 -30.2273 -30.0616 -29.9590 -17.0786 -16.9879 -16.6797 -16.5648 -16.4584 -16.2487 -16.2083 -16.1323 -16.0423 -15.9620 -13.6030 -13.5743 -13.0178 -12.9603 -12.6913 -12.5507 -12.2694 -12.0484 -11.7221 -10.5740 -10.5285 -10.4505 -10.4113 -10.3822 -10.3644 -10.3226 -10.2787 2.5909 3.5663 4.0238 4.6691 4.8623 4.9880 5.6281 6.1030 6.3984 7.3707 7.7136 7.9002 8.3436 8.7242 8.8876 9.1637 9.4974 9.6961 10.0480 19.8445 21.2311 21.7235 22.6143 22.7967 23.0826 23.4228 23.7842 24.0505 24.4075 25.0319 25.3748 25.8170 25.9539 26.2389 26.3450 26.9117 26.9679 27.2226 27.6417 27.8529 27.9895 28.8191 29.1988 29.7585 29.8777 30.4476 30.6120 30.9048 31.4251 31.5798 31.6720 31.9977 32.2217 32.3890 32.9321 33.2608 34.1474 34.5486 35.4241 36.5093 36.9687 37.3389 37.5996 38.5800 38.8542 46.1192 46.7424 46.8490 47.0781 47.7042 47.8350 47.8905 47.9924 48.0659 48.0873 48.1369 48.2046 48.2502 48.2828 48.3701 48.4076 48.4564 48.5153 48.5913 48.6392 48.7932 48.9766 49.2569 49.4703 49.7492 50.6455 51.4221 51.6583 52.6007 53.0133 53.2347 53.8675 54.2164 54.4936 54.6659 65.1200 67.6267 68.0219 68.4910 68.9106 69.1880 69.7521 70.2408 71.9429 72.7561 73.0071 73.3090 73.6265 73.9107 74.1233 74.5852 75.1725 77.8100 78.4072 686.1898 687.9798 690.2513 691.6245 693.8678 694.2362 695.0783 695.7641 698.5386 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.889338 0.474768 0.475982 0.500872 0.476922 0.472259 -0.867241 0.475650 -0.901755 0.497103 0.473795 0.500320 -0.895349 0.478948 -0.921793 0.465907 -0.895545 0.471477 -0.912916 0.470599 0.461501 -0.892894 0.476769 0.479451 -0.897831 0.474722 0.474442 0.473176 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8893 0.5252 0.5240 0.4991 0.5231 0.5277 8.8672 0.5244 8.9018 0.5029 0.5262 0.4997 8.8953 0.5211 8.9218 0.5341 8.8955 0.5285 8.9129 0.5294 0.5385 8.8929 0.5232 0.5205 8.8978 0.5253 0.5256 0.5268 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8893 0.4748 0.4760 0.5009 0.4769 0.4723 -0.8672 0.4756 -0.9018 0.4971 0.4738 0.5003 -0.8953 0.4789 -0.9218 0.4659 -0.8955 0.4715 -0.9129 0.4706 0.4615 -0.8929 0.4768 0.4795 -0.8978 0.4747 0.4744 0.4732 1.7029 0.7605 0.7919 0.7755 0.7589 0.7630 1.6897 0.7585 1.6828 0.7826 0.7614 0.7779 1.7006 0.7922 1.6539 0.8044 1.6847 0.7975 1.6588 0.8021 0.8004 1.7009 0.7591 0.7894 1.6735 0.7597 0.7982 0.7985 1.7029 0.7605 0.7919 0.7755 0.7589 0.7630 1.6897 0.7585 1.6828 0.7826 0.7614 0.7779 1.7006 0.7922 1.6539 0.8044 1.6847 0.7975 1.6588 0.8021 0.8004 1.7009 0.7591 0.7894 1.6735 0.7597 0.7982 0.7985 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7590 0.6532 0.1229 0.1340 0.1328 0.5176 0.2590 0.7561 0.7608 0.7595 0.7582 0.1561 0.5466 0.5489 0.2333 0.2305 0.6328 0.1421 0.1335 0.6809 0.6637 0.6601 0.1456 0.6667 0.7132 0.1335 0.7564 0.6429 0.7601 0.6505 0 1 0 2 0 15 0 17 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 23 12 27 14 15 14 27 16 17 16 26 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.011420328 -686.975494098587 0.21598 0.16464 0.38062 -2.57890 0.37211 -2.20679 0.52666 0.14679 0.67345 2.33844 5.94384 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.6578,-1.3632,-1.8928;-.7108,-2.0427,-2.5728;-.4964,-1.84,-1.0508;.7856,1.1503,-.4918;3.2709,-1.7813,.8442;-3.6327,-.0774,-1.489;2.0118,.4192,2.755;2.6468,.3406,3.4747;.1782,1.7347,.1243;-.364,1.0755,.6991;2.1687,1.2976,2.3929;-.516,2.1879,-.4835;2.4481,-1.2943,.7344;2.3757,-.684,1.5067;1.5752,.2505,-1.3453;.8781,-.3242,-1.7205;-2.7883,.2108,-1.1291;-2.1143,-.3945,-1.5029;-1.2836,.066,1.3953;-.859,-.8065,1.2474;-2.0228,.0691,.7648;-.0602,-2.2788,.6139;-.1943,-3.1508,.9981;.8982,-2.0775,.6974;-1.661,2.6574,-1.3787;-2.1859,3.2851,-.8695;-2.1913,1.8269,-1.3856;2.028,-.3197,-.686; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 632.5834761323 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 2.549e-02 Time for diagonalization 0.008 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.024 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.6578,-1.3632,-1.8928;-.7108,-2.0427,-2.5728;-.4964,-1.84,-1.0508;.7856,1.1503,-.4918;3.2709,-1.7813,.8442;-3.6327,-.0774,-1.489;2.0118,.4192,2.755;2.6468,.3406,3.4747;.1782,1.7347,.1243;-.364,1.0755,.6991;2.1687,1.2976,2.3929;-.516,2.1879,-.4835;2.4481,-1.2943,.7344;2.3757,-.684,1.5067;1.5752,.2505,-1.3453;.8781,-.3242,-1.7205;-2.7883,.2108,-1.1291;-2.1143,-.3945,-1.5029;-1.2836,.066,1.3953;-.859,-.8065,1.2474;-2.0228,.0691,.7648;-.0602,-2.2788,.6139;-.1943,-3.1508,.9981;.8982,-2.0775,.6974;-1.661,2.6574,-1.3787;-2.1859,3.2851,-.8695;-2.1913,1.8269,-1.3856;2.028,-.3197,-.686; 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 2008 GEPOL Volume 1051.2773 GEPOL Surface-area 834.4176 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04697398 632.58347613 -1319.63045011 -2193.52407226 873.89362215 -0.13643154 -1369.63930875 682.59233476 2.00652606 44.999967662390 44.999967662390 89.999935324779 -45.129013990527 -4.027987504255 -49.157001494782 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4893 -530.6553 -530.5863 -530.5496 -530.5390 -530.5302 -530.4968 -530.4744 -530.4405 -31.9652 -30.8538 -30.6874 -30.6073 -30.5303 -30.3667 -30.2267 -30.0604 -29.9579 -17.0788 -16.9882 -16.6772 -16.5647 -16.4581 -16.2509 -16.2091 -16.1301 -16.0429 -15.9617 -13.6028 -13.5747 -13.0178 -12.9604 -12.6917 -12.5513 -12.2699 -12.0474 -11.7216 -10.5730 -10.5272 -10.4510 -10.4122 -10.3831 -10.3627 -10.3222 -10.2798 2.5910 3.5658 4.0236 4.6693 4.8625 4.9886 5.6265 6.1006 6.3983 7.3712 7.7164 7.8986 8.3436 8.7267 8.8880 9.1645 9.4991 9.6978 10.0478 19.8456 21.2297 21.7235 22.6145 22.7976 23.0835 23.4253 23.7849 24.0496 24.4061 25.0319 25.3739 25.8188 25.9531 26.2383 26.3452 26.9119 26.9653 27.2200 27.6400 27.8503 27.9900 28.8234 29.1902 29.7559 29.8769 30.4476 30.6140 30.9048 31.4286 31.5772 31.6721 31.9980 32.2241 32.3921 32.9364 33.2585 34.1467 34.5478 35.4239 36.5055 36.9748 37.3408 37.5953 38.5822 38.8554 46.1195 46.7432 46.8487 47.0797 47.7007 47.8340 47.8907 47.9916 48.0672 48.0892 48.1370 48.2036 48.2497 48.2830 48.3691 48.4063 48.4574 48.5164 48.5925 48.6392 48.7942 48.9788 49.2575 49.4676 49.7504 50.6432 51.4232 51.6575 52.6017 53.0126 53.2319 53.8668 54.2159 54.4886 54.6668 65.1192 67.6288 68.0221 68.4929 68.9127 69.1915 69.7559 70.2402 71.9450 72.7619 73.0070 73.3076 73.6264 73.9093 74.1300 74.5881 75.1668 77.8155 78.4049 686.1888 687.9831 690.2513 691.6199 693.8757 694.2420 695.0761 695.7677 698.5382 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.889263 0.474772 0.476006 0.500866 0.476846 0.472239 -0.867277 0.475687 -0.901719 0.497096 0.473848 0.500324 -0.895313 0.478962 -0.921837 0.465928 -0.895646 0.471468 -0.912841 0.470626 0.461477 -0.892936 0.476779 0.479441 -0.897833 0.474736 0.474440 0.473125 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8893 0.5252 0.5240 0.4991 0.5232 0.5278 8.8673 0.5243 8.9017 0.5029 0.5262 0.4997 8.8953 0.5210 8.9218 0.5341 8.8956 0.5285 8.9128 0.5294 0.5385 8.8929 0.5232 0.5206 8.8978 0.5253 0.5256 0.5269 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8893 0.4748 0.4760 0.5009 0.4768 0.4722 -0.8673 0.4757 -0.9017 0.4971 0.4738 0.5003 -0.8953 0.4790 -0.9218 0.4659 -0.8956 0.4715 -0.9128 0.4706 0.4615 -0.8929 0.4768 0.4794 -0.8978 0.4747 0.4744 0.4731 1.7030 0.7605 0.7919 0.7755 0.7590 0.7630 1.6897 0.7584 1.6829 0.7826 0.7613 0.7779 1.7006 0.7921 1.6538 0.8044 1.6844 0.7975 1.6588 0.8020 0.8003 1.7009 0.7591 0.7895 1.6735 0.7597 0.7982 0.7985 1.7030 0.7605 0.7919 0.7755 0.7590 0.7630 1.6897 0.7584 1.6829 0.7826 0.7613 0.7779 1.7006 0.7921 1.6538 0.8044 1.6844 0.7975 1.6588 0.8020 0.8003 1.7009 0.7591 0.7895 1.6735 0.7597 0.7982 0.7985 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7590 0.6532 0.1230 0.1340 0.1327 0.5176 0.2589 0.7561 0.7608 0.7594 0.7581 0.1561 0.5468 0.5488 0.2331 0.2306 0.6327 0.1422 0.1334 0.6808 0.6638 0.6601 0.1457 0.6666 0.7135 0.1336 0.7564 0.6428 0.7601 0.6504 0 1 0 2 0 15 0 17 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 23 12 27 14 15 14 27 16 17 16 26 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.011419506 -686.975521011685 0.21994 0.16484 0.38478 -2.57695 0.37264 -2.20431 0.52347 0.14712 0.67058 2.33596 5.93754 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.6576,-1.3629,-1.8928;-.7102,-2.0424,-2.5728;-.4974,-1.8397,-1.0505;.7858,1.1501,-.4905;3.2706,-1.7812,.8447;-3.633,-.0773,-1.4925;2.0143,.4195,2.7554;2.6513,.3412,3.473;.1782,1.7347,.1253;-.3643,1.0756,.6997;2.1706,1.2973,2.3918;-.516,2.1875,-.4828;2.448,-1.2937,.7352;2.3749,-.6852,1.5092;1.5747,.2506,-1.3447;.8775,-.3237,-1.7204;-2.7891,.2105,-1.131;-2.1143,-.3937,-1.5052;-1.2844,.0659,1.3954;-.8598,-.8066,1.2473;-2.0238,.069,.7653;-.0604,-2.2784,.6138;-.1943,-3.1503,.9983;.8981,-2.0771,.6967;-1.661,2.6561,-1.3779;-2.1862,3.2848,-.8701;-2.1922,1.826,-1.3849;2.027,-.3199,-.6853; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 632.5732131648 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 2.549e-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 0.034 sec Total time needed 0.040 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.6576,-1.3629,-1.8928;-.7102,-2.0424,-2.5728;-.4974,-1.8397,-1.0505;.7858,1.1501,-.4905;3.2706,-1.7812,.8447;-3.633,-.0773,-1.4925;2.0143,.4195,2.7554;2.6513,.3412,3.473;.1782,1.7347,.1253;-.3643,1.0756,.6997;2.1706,1.2973,2.3918;-.516,2.1875,-.4828;2.448,-1.2937,.7352;2.3749,-.6852,1.5092;1.5747,.2506,-1.3447;.8775,-.3237,-1.7204;-2.7891,.2105,-1.131;-2.1143,-.3937,-1.5052;-1.2844,.0659,1.3954;-.8598,-.8066,1.2473;-2.0238,.069,.7653;-.0604,-2.2784,.6138;-.1943,-3.1503,.9983;.8981,-2.0771,.6967;-1.661,2.6561,-1.3779;-2.1862,3.2848,-.8701;-2.1922,1.826,-1.3849;2.027,-.3199,-.6853; 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 2009 GEPOL Volume 1051.2173 GEPOL Surface-area 834.3626 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04698756 632.57321316 -1319.62020072 -2193.50317326 873.88297254 -0.13641655 -1369.64028989 682.59330234 2.00652465 44.999967887998 44.999967887998 89.999935775996 -45.129105241376 -4.028006629530 -49.157111870906 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4887 -530.6504 -530.5885 -530.5523 -530.5381 -530.5366 -530.4980 -530.4711 -530.4381 -31.9655 -30.8546 -30.6883 -30.6078 -30.5303 -30.3668 -30.2263 -30.0601 -29.9578 -17.0790 -16.9876 -16.6773 -16.5648 -16.4586 -16.2521 -16.2093 -16.1310 -16.0429 -15.9626 -13.6035 -13.5761 -13.0184 -12.9601 -12.6921 -12.5509 -12.2693 -12.0476 -11.7216 -10.5726 -10.5287 -10.4519 -10.4121 -10.3828 -10.3621 -10.3219 -10.2788 2.5912 3.5660 4.0241 4.6695 4.8627 4.9887 5.6259 6.1001 6.3999 7.3719 7.7168 7.8977 8.3453 8.7279 8.8898 9.1664 9.5003 9.6984 10.0489 19.8457 21.2297 21.7215 22.6155 22.7972 23.0839 23.4259 23.7855 24.0500 24.4075 25.0312 25.3707 25.8172 25.9528 26.2374 26.3462 26.9121 26.9663 27.2147 27.6406 27.8513 27.9900 28.8227 29.1837 29.7533 29.8758 30.4498 30.6154 30.9072 31.4285 31.5766 31.6778 31.9999 32.2239 32.3920 32.9343 33.2581 34.1496 34.5445 35.4235 36.5017 36.9736 37.3395 37.5971 38.5822 38.8576 46.1195 46.7432 46.8491 47.0793 47.7019 47.8340 47.8916 47.9914 48.0670 48.0889 48.1364 48.2020 48.2492 48.2830 48.3690 48.4068 48.4589 48.5162 48.5921 48.6393 48.7926 48.9779 49.2586 49.4652 49.7506 50.6409 51.4252 51.6560 52.6014 53.0129 53.2290 53.8672 54.2130 54.4878 54.6655 65.1218 67.6272 68.0247 68.4978 68.9169 69.1921 69.7571 70.2430 71.9446 72.7592 73.0098 73.3083 73.6299 73.9172 74.1344 74.5941 75.1815 77.8211 78.4063 686.1910 687.9851 690.2562 691.6167 693.8778 694.2457 695.0752 695.7710 698.5386 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.889252 0.474795 0.476026 0.500844 0.476820 0.472209 -0.867162 0.475676 -0.901688 0.497086 0.473870 0.500348 -0.895441 0.478989 -0.921883 0.465919 -0.895668 0.471458 -0.912767 0.470646 0.461451 -0.892919 0.476780 0.479446 -0.897926 0.474746 0.474488 0.473110 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8893 0.5252 0.5240 0.4992 0.5232 0.5278 8.8672 0.5243 8.9017 0.5029 0.5261 0.4997 8.8954 0.5210 8.9219 0.5341 8.8957 0.5285 8.9128 0.5294 0.5385 8.8929 0.5232 0.5206 8.8979 0.5253 0.5255 0.5269 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8893 0.4748 0.4760 0.5008 0.4768 0.4722 -0.8672 0.4757 -0.9017 0.4971 0.4739 0.5003 -0.8954 0.4790 -0.9219 0.4659 -0.8957 0.4715 -0.9128 0.4706 0.4615 -0.8929 0.4768 0.4794 -0.8979 0.4747 0.4745 0.4731 1.7031 0.7605 0.7918 0.7755 0.7590 0.7630 1.6899 0.7584 1.6829 0.7826 0.7613 0.7778 1.7005 0.7921 1.6538 0.8045 1.6843 0.7975 1.6588 0.8020 0.8002 1.7009 0.7591 0.7895 1.6734 0.7597 0.7981 0.7986 1.7031 0.7605 0.7918 0.7755 0.7590 0.7630 1.6899 0.7584 1.6829 0.7826 0.7613 0.7778 1.7005 0.7921 1.6538 0.8045 1.6843 0.7975 1.6588 0.8020 0.8002 1.7009 0.7591 0.7895 1.6734 0.7597 0.7981 0.7986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7590 0.6532 0.1231 0.1339 0.1327 0.5176 0.2589 0.7561 0.7609 0.7594 0.7581 0.1563 0.5469 0.5487 0.2330 0.2307 0.6325 0.1422 0.1334 0.6807 0.6638 0.6601 0.1459 0.6665 0.7138 0.1336 0.7564 0.6428 0.7601 0.6502 0 1 0 2 0 15 0 17 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 23 12 27 14 15 14 27 16 17 16 26 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.011419061 -686.975539066639 0.21933 0.16449 0.38382 -2.57648 0.37287 -2.20360 0.51871 0.14785 0.66656 2.33399 5.93252 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 21 22 23 24 25 26 27 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.6576,-1.3629,-1.8928;-.7102,-2.0424,-2.5728;-.4974,-1.8397,-1.0505;.7858,1.1501,-.4905;3.2706,-1.7812,.8447;-3.633,-.0773,-1.4925;2.0143,.4195,2.7554;2.6513,.3412,3.473;.1782,1.7347,.1253;-.3643,1.0756,.6997;2.1706,1.2973,2.3918;-.516,2.1875,-.4828;2.448,-1.2937,.7352;2.3749,-.6852,1.5092;1.5747,.2506,-1.3447;.8775,-.3237,-1.7204;-2.7891,.2105,-1.131;-2.1143,-.3937,-1.5052;-1.2844,.0659,1.3954;-.8598,-.8066,1.2473;-2.0238,.069,.7653;-.0604,-2.2784,.6138;-.1943,-3.1503,.9983;.8981,-2.0771,.6967;-1.661,2.6561,-1.3779;-2.1862,3.2848,-.8701;-2.1922,1.826,-1.3849;2.027,-.3199,-.6853; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 632.5732131648 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 2.549e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.133 sec Total time needed 0.146 sec 1 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 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-.6576,-1.3629,-1.8928;-.7102,-2.0424,-2.5728;-.4974,-1.8397,-1.0505;.7858,1.1501,-.4905;3.2706,-1.7812,.8447;-3.633,-.0773,-1.4925;2.0143,.4195,2.7554;2.6513,.3412,3.473;.1782,1.7347,.1253;-.3643,1.0756,.6997;2.1706,1.2973,2.3918;-.516,2.1875,-.4828;2.448,-1.2937,.7352;2.3749,-.6852,1.5092;1.5747,.2506,-1.3447;.8775,-.3237,-1.7204;-2.7891,.2105,-1.131;-2.1143,-.3937,-1.5052;-1.2844,.0659,1.3954;-.8598,-.8066,1.2473;-2.0238,.069,.7653;-.0604,-2.2784,.6138;-.1943,-3.1503,.9983;.8981,-2.0771,.6967;-1.661,2.6561,-1.3779;-2.1862,3.2848,-.8701;-2.1922,1.826,-1.3849;2.027,-.3199,-.6853; 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 2009 GEPOL Volume 1051.2173 GEPOL Surface-area 834.3626 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04697777 632.57321316 -1319.62019093 -2193.50295855 873.88276762 -0.13641311 -1369.64003910 682.59306134 2.00652500 44.999967871103 44.999967871103 89.999935742206 -45.129130926952 -4.028008483685 -49.157139410637 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.4889 -530.6505 -530.5867 -530.5497 -530.5392 -530.5336 -530.4966 -530.4736 -530.4391 -31.9656 -30.8543 -30.6880 -30.6076 -30.5303 -30.3664 -30.2263 -30.0600 -29.9576 -17.0790 -16.9876 -16.6771 -16.5646 -16.4583 -16.2521 -16.2090 -16.1309 -16.0430 -15.9624 -13.6033 -13.5760 -13.0183 -12.9598 -12.6920 -12.5506 -12.2691 -12.0473 -11.7214 -10.5724 -10.5284 -10.4517 -10.4119 -10.3825 -10.3618 -10.3221 -10.2787 2.5913 3.5662 4.0242 4.6697 4.8627 4.9888 5.6261 6.1002 6.3999 7.3720 7.7170 7.8978 8.3454 8.7280 8.8899 9.1665 9.5005 9.6985 10.0488 19.8457 21.2298 21.7215 22.6155 22.7973 23.0841 23.4261 23.7855 24.0501 24.4078 25.0314 25.3706 25.8173 25.9531 26.2375 26.3463 26.9122 26.9665 27.2146 27.6407 27.8515 27.9900 28.8229 29.1837 29.7533 29.8760 30.4498 30.6158 30.9075 31.4287 31.5768 31.6780 32.0000 32.2240 32.3926 32.9345 33.2584 34.1497 34.5447 35.4236 36.5019 36.9736 37.3397 37.5970 38.5823 38.8576 46.1196 46.7432 46.8492 47.0794 47.7020 47.8341 47.8918 47.9918 48.0671 48.0894 48.1366 48.2022 48.2493 48.2831 48.3689 48.4065 48.4593 48.5165 48.5925 48.6394 48.7928 48.9779 49.2586 49.4651 49.7506 50.6411 51.4253 51.6561 52.6017 53.0128 53.2295 53.8672 54.2134 54.4880 54.6657 65.1219 67.6274 68.0249 68.4981 68.9167 69.1923 69.7575 70.2433 71.9447 72.7594 73.0100 73.3084 73.6299 73.9174 74.1344 74.5943 75.1818 77.8211 78.4062 686.1917 687.9855 690.2566 691.6163 693.8795 694.2464 695.0749 695.7714 698.5384 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.889237 0.474797 0.476028 0.500840 0.476796 0.472198 -0.867151 0.475661 -0.901679 0.497088 0.473894 0.500359 -0.895441 0.479000 -0.921918 0.465936 -0.895688 0.471469 -0.912718 0.470651 0.461417 -0.892944 0.476787 0.479456 -0.897961 0.474744 0.474513 0.473106 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8892 0.5252 0.5240 0.4992 0.5232 0.5278 8.8672 0.5243 8.9017 0.5029 0.5261 0.4996 8.8954 0.5210 8.9219 0.5341 8.8957 0.5285 8.9127 0.5293 0.5386 8.8929 0.5232 0.5205 8.8980 0.5253 0.5255 0.5269 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8892 0.4748 0.4760 0.5008 0.4768 0.4722 -0.8672 0.4757 -0.9017 0.4971 0.4739 0.5004 -0.8954 0.4790 -0.9219 0.4659 -0.8957 0.4715 -0.9127 0.4707 0.4614 -0.8929 0.4768 0.4795 -0.8980 0.4747 0.4745 0.4731 1.7031 0.7605 0.7918 0.7755 0.7590 0.7630 1.6899 0.7584 1.6830 0.7826 0.7613 0.7778 1.7005 0.7920 1.6537 0.8045 1.6842 0.7975 1.6589 0.8020 0.8002 1.7009 0.7591 0.7895 1.6734 0.7597 0.7981 0.7986 1.7031 0.7605 0.7918 0.7755 0.7590 0.7630 1.6899 0.7584 1.6830 0.7826 0.7613 0.7778 1.7005 0.7920 1.6537 0.8045 1.6842 0.7975 1.6589 0.8020 0.8002 1.7009 0.7591 0.7895 1.6734 0.7597 0.7981 0.7986 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7590 0.6532 0.1231 0.1339 0.1327 0.5176 0.2589 0.7562 0.7609 0.7594 0.7581 0.1563 0.5470 0.5486 0.2329 0.2307 0.6325 0.1422 0.1334 0.6807 0.6638 0.6601 0.1459 0.6665 0.7139 0.1336 0.7564 0.6428 0.7601 0.6501 0 1 0 2 0 15 0 17 2 21 3 8 3 14 4 12 5 16 6 7 6 10 6 13 8 9 8 11 9 18 11 24 12 13 12 23 12 27 14 15 14 27 16 17 16 26 18 19 18 20 19 21 21 22 21 23 24 25 24 26 -0.011419061 -686.975529275179 0.21933 0.16442 0.38375 -2.57648 0.37296 -2.20352 0.51871 0.14818 0.66689 2.33399 5.93253