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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.101,-.4655,-.7047;.5833,-.9043,.0039;1.9548,-.227,-.2761;.6169,-1.1475,-2.2594;-.0396,2.5088,.9599;-1.4859,-1.66,-2.5881;3.2477,.2715,.8084;2.6293,.3649,1.5693;-2.507,-.1695,-.0522;-2.5046,-.7386,-.8531;3.7401,-.5329,.9964;-1.9537,.5909,-.302;.1684,2.8219,1.8642;-.6841,2.8121,2.3106;.1955,-1.489,-3.0737;.5178,-2.392,-3.1554;-2.421,-1.7445,-2.299;-2.9216,-1.2463,-2.9515;-.471,1.751,-.5977;.1601,1.0013,-.7043;-.3916,2.2735,-1.4035;1.3409,.4849,2.7472;.7226,-.1752,2.3993;.9399,1.3419,2.4873;-.5238,-1.3468,1.3512;-1.3198,-.9603,.9109;-.6802,-2.2955,1.3901; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 593.4965332379 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 3.452e-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 0.008 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.101,-.4655,-.7047;.5833,-.9043,.0039;1.9548,-.227,-.2761;.6169,-1.1475,-2.2594;-.0396,2.5088,.9599;-1.4859,-1.66,-2.5881;3.2477,.2715,.8084;2.6293,.3649,1.5693;-2.507,-.1695,-.0522;-2.5046,-.7386,-.8531;3.7401,-.5329,.9964;-1.9537,.5909,-.302;.1684,2.8219,1.8642;-.6841,2.8121,2.3106;.1955,-1.489,-3.0737;.5178,-2.392,-3.1554;-2.421,-1.7445,-2.299;-2.9216,-1.2463,-2.9515;-.471,1.751,-.5977;.1601,1.0013,-.7043;-.3916,2.2735,-1.4035;1.3409,.4849,2.7472;.7226,-.1752,2.3993;.9399,1.3419,2.4873;-.5238,-1.3468,1.3512;-1.3198,-.9603,.9109;-.6802,-2.2955,1.3901; 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 1961 GEPOL Volume 1049.6305 GEPOL Surface-area 839.8010 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.58911641 593.49653324 -1280.08564965 -2128.99992808 848.91427843 -0.07333296 -1368.86167765 682.27256124 2.00632673 45.000012169148 45.000012169148 90.000024338297 -45.099471700472 -4.021545305635 -49.121017006107 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3472 -530.2024 -530.1362 -530.0936 -530.0663 -530.0337 -530.0126 -529.8790 -529.8162 -30.5743 -30.2671 -30.1898 -30.1406 -30.0738 -29.9036 -29.6413 -29.5451 -29.4554 -16.3233 -16.0822 -16.0012 -15.8290 -15.8042 -15.7849 -15.7067 -15.6579 -15.5798 -13.2748 -13.0392 -12.8934 -12.4617 -12.2670 -12.1413 -11.9591 -11.8170 -11.5050 -10.1894 -10.1622 -10.0591 -10.0171 -9.9434 -9.9219 -9.8959 -9.7904 -9.7705 2.8311 4.0842 4.3738 4.6006 4.9469 5.0897 6.3948 6.4504 6.7506 7.9595 8.3321 8.6545 8.9646 9.2598 9.3460 9.4598 9.6368 9.8704 22.4154 22.6248 23.0914 23.2286 23.5032 23.6724 23.7714 24.1995 24.6747 25.2587 25.4553 25.6919 25.9635 26.3811 26.6053 26.7616 26.9561 27.1613 27.5785 27.7792 28.1731 28.5720 29.0875 29.3225 30.0937 30.4341 30.5801 31.1581 31.3020 31.4313 31.8511 32.0189 33.0444 33.1674 33.4473 33.4605 33.8391 34.0284 34.9302 35.5214 36.0762 36.7765 38.4943 38.9941 39.4727 46.9882 47.4194 47.4543 48.1485 48.2001 48.3261 48.3471 48.4385 48.4901 48.5434 48.6087 48.6505 48.6823 48.7400 48.8026 48.8700 48.9087 48.9729 49.0684 49.1491 49.1978 49.3143 49.3938 49.4796 49.7542 51.1402 51.5457 52.3414 52.9260 53.1266 53.7302 53.7742 54.1461 54.7145 55.2725 56.0659 67.7502 68.3656 68.7263 68.9683 69.1883 69.5521 70.1212 70.1540 70.8227 73.9385 74.0116 74.3170 74.5770 74.6654 74.8453 74.9109 75.1762 75.4730 687.7560 688.8089 688.9490 692.3003 694.1475 694.7280 695.2712 695.8680 696.8270 -0.0000000 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 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 -0.931320 0.460016 0.463537 0.467659 0.460852 0.456971 -0.915784 0.455793 -0.943639 0.451481 0.457840 0.448208 -0.910762 0.458207 -0.912320 0.460021 -0.915792 0.457677 -0.896296 0.468919 0.469397 -0.937268 0.448580 0.452349 -0.902768 0.462895 0.465548 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 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 8.9313 0.5400 0.5365 0.5323 0.5391 0.5430 8.9158 0.5442 8.9436 0.5485 0.5422 0.5518 8.9108 0.5418 8.9123 0.5400 8.9158 0.5423 8.8963 0.5311 0.5306 8.9373 0.5514 0.5477 8.9028 0.5371 0.5345 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9313 0.4600 0.4635 0.4677 0.4609 0.4570 -0.9158 0.4558 -0.9436 0.4515 0.4578 0.4482 -0.9108 0.4582 -0.9123 0.4600 -0.9158 0.4577 -0.8963 0.4689 0.4694 -0.9373 0.4486 0.4523 -0.9028 0.4629 0.4655 1.6579 0.8115 0.8142 0.8026 0.8116 0.8188 1.6257 0.8203 1.5983 0.8246 0.7749 0.8186 1.6311 0.7740 1.6317 0.7728 1.6222 0.7744 1.6880 0.8034 0.7650 1.6031 0.8150 0.8221 1.6685 0.8129 0.7682 1.6579 0.8115 0.8142 0.8026 0.8116 0.8188 1.6257 0.8203 1.5983 0.8246 0.7749 0.8186 1.6311 0.7740 1.6317 0.7728 1.6222 0.7744 1.6880 0.8034 0.7650 1.6031 0.8150 0.8221 1.6685 0.8129 0.7682 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6619 0.6501 0.1278 0.1596 0.1430 0.1621 0.6732 0.6749 0.1356 0.1564 0.6623 0.6568 0.7761 0.1623 0.6700 0.7066 0.1750 0.1541 0.1126 0.7759 0.1514 0.7740 0.7760 0.6392 0.7634 0.7237 0.6729 0.6366 0.7666 0 1 0 2 0 3 0 19 1 24 2 6 3 14 4 12 4 18 5 14 5 16 6 7 6 10 7 21 8 9 8 11 8 25 9 16 11 18 12 13 12 23 14 15 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010217357 -686.520709309760 -0.31456 0.04771 -0.26684 -1.34375 0.01902 -1.32473 -1.29303 -0.17771 -1.47074 1.99729 5.07672 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.0998,-.4636,-.7058;.5826,-.9029,.0026;1.9529,-.2231,-.2771;.6187,-1.1469,-2.2579;-.0479,2.5124,.9561;-1.4834,-1.6597,-2.5897;3.2465,.2698,.807;2.6286,.3634,1.5687;-2.5072,-.1712,-.051;-2.5063,-.7403,-.8518;3.7375,-.5364,.993;-1.9559,.5901,-.3019;.1694,2.8177,1.861;-.6793,2.8189,2.315;.1975,-1.4913,-3.0711;.5187,-2.3947,-3.1486;-2.4183,-1.7435,-2.2989;-2.9193,-1.2439,-2.9505;-.4716,1.7525,-.598;.1605,1.0035,-.7019;-.3914,2.2741,-1.403;1.3402,.4824,2.7469;.7225,-.1781,2.3987;.9386,1.3391,2.487;-.5221,-1.3468,1.3504;-1.3182,-.9582,.9122;-.6787,-2.2953,1.3864; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 593.6904698789 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 3.448e-02 Time for diagonalization 0.009 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 0.026 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.0998,-.4636,-.7058;.5826,-.9029,.0026;1.9529,-.2231,-.2771;.6187,-1.1469,-2.2579;-.0479,2.5124,.9561;-1.4834,-1.6597,-2.5897;3.2465,.2698,.807;2.6286,.3634,1.5687;-2.5072,-.1712,-.051;-2.5063,-.7403,-.8518;3.7375,-.5364,.993;-1.9559,.5901,-.3019;.1694,2.8177,1.861;-.6793,2.8189,2.315;.1975,-1.4913,-3.0711;.5187,-2.3947,-3.1486;-2.4183,-1.7435,-2.2989;-2.9193,-1.2439,-2.9505;-.4716,1.7525,-.598;.1605,1.0035,-.7019;-.3914,2.2741,-1.403;1.3402,.4824,2.7469;.7225,-.1781,2.3987;.9386,1.3391,2.487;-.5221,-1.3468,1.3504;-1.3182,-.9582,.9122;-.6787,-2.2953,1.3864; 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 1960 GEPOL Volume 1049.4455 GEPOL Surface-area 839.3440 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.58928133 593.69046988 -1280.27975121 -2129.40193854 849.12218733 -0.07316305 -1368.86783794 682.27855661 2.00631813 45.000014549500 45.000014549500 90.000029099000 -45.099903124325 -4.021684332290 -49.121587456616 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3491 -530.2056 -530.1373 -530.0943 -530.0732 -530.0319 -530.0093 -529.8734 -529.8208 -30.5794 -30.2697 -30.1904 -30.1426 -30.0725 -29.9017 -29.6406 -29.5428 -29.4564 -16.3303 -16.0904 -16.0063 -15.8276 -15.8048 -15.7897 -15.7064 -15.6605 -15.5839 -13.2776 -13.0401 -12.8968 -12.4586 -12.2658 -12.1405 -11.9596 -11.8132 -11.5013 -10.1938 -10.1641 -10.0595 -10.0174 -9.9431 -9.9212 -9.8934 -9.7871 -9.7716 2.8358 4.0869 4.3761 4.6021 4.9491 5.0901 6.3983 6.4567 6.7493 7.9717 8.3369 8.6557 8.9706 9.2627 9.3527 9.4685 9.6412 9.8759 22.4108 22.6171 23.0892 23.2373 23.5133 23.6661 23.7686 24.2005 24.6776 25.2548 25.4525 25.6907 25.9545 26.3779 26.5966 26.7566 26.9558 27.1585 27.5671 27.7810 28.1641 28.5720 29.0935 29.3215 30.1052 30.4556 30.5732 31.1662 31.3079 31.4192 31.8522 32.0250 33.0433 33.1746 33.4606 33.4718 33.8475 34.0302 34.9392 35.5185 36.0602 36.7831 38.5005 38.9865 39.4489 46.9949 47.4268 47.4516 48.1558 48.2008 48.3277 48.3500 48.4367 48.4883 48.5427 48.6072 48.6478 48.6800 48.7427 48.8012 48.8689 48.9093 48.9709 49.0674 49.1449 49.1981 49.3109 49.3939 49.4778 49.7579 51.1445 51.5488 52.3347 52.9291 53.1210 53.7237 53.7732 54.1452 54.7141 55.2596 56.0609 67.7703 68.3787 68.7450 68.9786 69.1841 69.5815 70.1289 70.1356 70.8405 73.9389 74.0277 74.3138 74.5930 74.6785 74.8852 74.9228 75.2158 75.5097 687.7600 688.8148 688.9505 692.3019 694.1619 694.7403 695.2824 695.8651 696.8392 -0.0000000 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 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 -0.931485 0.460081 0.463629 0.467757 0.461141 0.456981 -0.915643 0.455772 -0.943536 0.451560 0.457862 0.448262 -0.911239 0.458280 -0.912438 0.460019 -0.915878 0.457616 -0.896478 0.469012 0.469405 -0.937556 0.448596 0.452434 -0.902772 0.463008 0.465610 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 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 8.9315 0.5399 0.5364 0.5322 0.5389 0.5430 8.9156 0.5442 8.9435 0.5484 0.5421 0.5517 8.9112 0.5417 8.9124 0.5400 8.9159 0.5424 8.8965 0.5310 0.5306 8.9376 0.5514 0.5476 8.9028 0.5370 0.5344 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 -0.9315 0.4601 0.4636 0.4678 0.4611 0.4570 -0.9156 0.4558 -0.9435 0.4516 0.4579 0.4483 -0.9112 0.4583 -0.9124 0.4600 -0.9159 0.4576 -0.8965 0.4690 0.4694 -0.9376 0.4486 0.4524 -0.9028 0.4630 0.4656 1.6578 0.8114 0.8141 0.8026 0.8113 0.8188 1.6259 0.8203 1.5985 0.8245 0.7749 0.8185 1.6304 0.7739 1.6317 0.7728 1.6221 0.7745 1.6877 0.8034 0.7650 1.6028 0.8150 0.8220 1.6687 0.8128 0.7681 1.6578 0.8114 0.8141 0.8026 0.8113 0.8188 1.6259 0.8203 1.5985 0.8245 0.7749 0.8185 1.6304 0.7739 1.6317 0.7728 1.6221 0.7745 1.6877 0.8034 0.7650 1.6028 0.8150 0.8220 1.6687 0.8128 0.7681 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.6618 0.6498 0.1282 0.1597 0.1431 0.1624 0.6728 0.6743 0.1359 0.1566 0.6620 0.6567 0.7761 0.1623 0.6699 0.7069 0.1750 0.1542 0.1121 0.7757 0.1515 0.7740 0.7760 0.6390 0.7633 0.7235 0.6728 0.6365 0.7665 0 1 0 2 0 3 0 19 1 24 2 6 3 14 4 12 4 18 5 14 5 16 6 7 6 10 7 21 8 9 8 11 8 25 9 16 11 18 12 13 12 23 14 15 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010221043 -686.520819104270 -0.32306 0.04745 -0.27561 -1.32348 0.01831 -1.30517 -1.28486 -0.17862 -1.46348 1.98020 5.03327 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.0969,-.4578,-.7072;.5799,-.8986,.0002;1.9508,-.2199,-.2787;.621,-1.1489,-2.2515;-.0444,2.5104,.9533;-1.478,-1.6592,-2.5886;3.2432,.2663,.8036;2.6262,.3582,1.5666;-2.5093,-.1733,-.0487;-2.5077,-.7422,-.8496;3.7333,-.5419,.9859;-1.9597,.5891,-.299;.1686,2.8179,1.8587;-.6785,2.8216,2.3149;.2009,-1.4956,-3.0647;.5216,-2.3993,-3.1382;-2.4139,-1.7408,-2.2983;-2.9126,-1.239,-2.9503;-.4723,1.7581,-.5958;.1562,1.0068,-.7022;-.3944,2.2797,-1.3996;1.3383,.4798,2.7453;.7212,-.181,2.397;.9376,1.3366,2.4831;-.5202,-1.3453,1.3488;-1.317,-.9595,.9092;-.6729,-2.2943,1.3834; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 593.9945129878 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 3.436e-02 Time for diagonalization 0.012 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 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.0969,-.4578,-.7072;.5799,-.8986,.0002;1.9508,-.2199,-.2787;.621,-1.1489,-2.2515;-.0444,2.5104,.9533;-1.478,-1.6592,-2.5886;3.2432,.2663,.8036;2.6262,.3582,1.5666;-2.5093,-.1733,-.0487;-2.5077,-.7422,-.8496;3.7333,-.5419,.9859;-1.9597,.5891,-.299;.1686,2.8179,1.8587;-.6785,2.8216,2.3149;.2009,-1.4956,-3.0647;.5216,-2.3993,-3.1382;-2.4139,-1.7408,-2.2983;-2.9126,-1.239,-2.9503;-.4723,1.7581,-.5958;.1562,1.0068,-.7022;-.3944,2.2797,-1.3996;1.3383,.4798,2.7453;.7212,-.181,2.397;.9376,1.3366,2.4831;-.5202,-1.3453,1.3488;-1.317,-.9595,.9092;-.6729,-2.2943,1.3834; 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 1958 GEPOL Volume 1048.9417 GEPOL Surface-area 838.7557 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58930657 593.99451299 -1280.58381956 -2129.99799533 849.41417577 -0.07324188 -1368.87010503 682.28079846 2.00631486 45.000013341629 45.000013341629 90.000026683258 -45.100646368756 -4.021903204732 -49.122549573488 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -530.3435 -530.2064 -530.1380 -530.0889 -530.0537 -530.0372 -530.0047 -529.8722 -529.8259 -30.5849 -30.2702 -30.1917 -30.1457 -30.0664 -29.8982 -29.6361 -29.5404 -29.4583 -16.3405 -16.0997 -16.0114 -15.8346 -15.8088 -15.7875 -15.7062 -15.6616 -15.5880 -13.2806 -13.0374 -12.8992 -12.4565 -12.2676 -12.1397 -11.9453 -11.8096 -11.4975 -10.1947 -10.1659 -10.0610 -10.0146 -9.9382 -9.9178 -9.8896 -9.7869 -9.7770 2.8403 4.0912 4.3799 4.6050 4.9569 5.0916 6.4011 6.4618 6.7500 7.9890 8.3473 8.6643 8.9751 9.2678 9.3669 9.4865 9.6514 9.8887 22.4088 22.6058 23.0902 23.2525 23.5177 23.6712 23.7641 24.1990 24.6761 25.2507 25.4484 25.6916 25.9423 26.3771 26.5857 26.7467 26.9563 27.1534 27.5636 27.7860 28.1586 28.5608 29.1029 29.3264 30.1316 30.4639 30.5580 31.1933 31.3234 31.4253 31.8585 32.0415 33.0417 33.1865 33.4715 33.4815 33.8653 34.0329 34.9615 35.5210 36.0659 36.7850 38.5090 38.9790 39.4678 47.0089 47.4374 47.4564 48.1668 48.2007 48.3311 48.3543 48.4369 48.4868 48.5417 48.6081 48.6488 48.6749 48.7463 48.8007 48.8671 48.9095 48.9713 49.0724 49.1440 49.2033 49.3124 49.3934 49.4797 49.7637 51.1405 51.5452 52.3329 52.9241 53.1127 53.7143 53.7656 54.1435 54.7074 55.2578 56.0555 67.7973 68.4033 68.7720 69.0013 69.1977 69.6302 70.0935 70.1607 70.8667 74.0047 74.0597 74.3144 74.6245 74.7109 74.9181 74.9368 75.2691 75.5393 687.7716 688.8324 688.9646 692.3137 694.2073 694.7783 695.2966 695.8686 696.8673 -0.0000000 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 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 -0.931551 0.460148 0.463709 0.467808 0.461231 0.456967 -0.915527 0.455830 -0.943184 0.451683 0.457942 0.448204 -0.911755 0.458183 -0.912495 0.459981 -0.916099 0.457579 -0.896549 0.469130 0.469321 -0.937673 0.448660 0.452353 -0.902661 0.463152 0.465611 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 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 8.9316 0.5399 0.5363 0.5322 0.5388 0.5430 8.9155 0.5442 8.9432 0.5483 0.5421 0.5518 8.9118 0.5418 8.9125 0.5400 8.9161 0.5424 8.8965 0.5309 0.5307 8.9377 0.5513 0.5476 8.9027 0.5368 0.5344 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 -0.9316 0.4601 0.4637 0.4678 0.4612 0.4570 -0.9155 0.4558 -0.9432 0.4517 0.4579 0.4482 -0.9118 0.4582 -0.9125 0.4600 -0.9161 0.4576 -0.8965 0.4691 0.4693 -0.9377 0.4487 0.4524 -0.9027 0.4632 0.4656 1.6580 0.8114 0.8141 0.8026 0.8114 0.8188 1.6263 0.8202 1.5989 0.8245 0.7748 0.8184 1.6295 0.7741 1.6318 0.7728 1.6219 0.7745 1.6875 0.8033 0.7651 1.6027 0.8151 0.8221 1.6691 0.8126 0.7681 1.6580 0.8114 0.8141 0.8026 0.8114 0.8188 1.6263 0.8202 1.5989 0.8245 0.7748 0.8184 1.6295 0.7741 1.6318 0.7728 1.6219 0.7745 1.6875 0.8033 0.7651 1.6027 0.8151 0.8221 1.6691 0.8126 0.7681 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6614 0.6492 0.1289 0.1598 0.1433 0.1630 0.6721 0.6733 0.1368 0.1572 0.6614 0.6565 0.7760 0.1624 0.6696 0.7076 0.1752 0.1544 0.1113 0.7757 0.1514 0.7740 0.7760 0.6388 0.7634 0.7231 0.6729 0.6362 0.7665 0 1 0 2 0 3 0 19 1 24 2 6 3 14 4 12 4 18 5 14 5 16 6 7 6 10 7 21 8 9 8 11 8 25 9 16 11 18 12 13 12 23 14 15 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010231628 -686.520748138849 -0.31811 0.04797 -0.27013 -1.33180 0.01572 -1.31608 -1.28809 -0.17914 -1.46722 1.98942 5.05670 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.0953,-.455,-.7084;.5789,-.8964,-.0008;1.9501,-.2185,-.2805;.6224,-1.1509,-2.2482;-.0463,2.5105,.9523;-1.4751,-1.6575,-2.5869;3.242,.2634,.8008;2.6249,.3584,1.5633;-2.5104,-.1748,-.0477;-2.5072,-.743,-.8492;3.7311,-.5446,.9858;-1.9622,.5888,-.2972;.1694,2.8172,1.8575;-.6761,2.8227,2.3165;.2026,-1.4981,-3.0615;.5236,-2.4017,-3.1349;-2.4113,-1.7401,-2.2976;-2.9098,-1.2388,-2.9501;-.4746,1.7602,-.5957;.1572,1.0111,-.6997;-.3951,2.283,-1.399;1.3381,.478,2.7426;.7203,-.1826,2.3947;.9366,1.335,2.4825;-.5191,-1.3459,1.3467;-1.3169,-.958,.9106;-.6738,-2.2946,1.3819; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 594.1584741449 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 3.436e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.034 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.0953,-.455,-.7084;.5789,-.8964,-.0008;1.9501,-.2185,-.2805;.6224,-1.1509,-2.2482;-.0463,2.5105,.9523;-1.4751,-1.6575,-2.5869;3.242,.2634,.8008;2.6249,.3584,1.5633;-2.5104,-.1748,-.0477;-2.5072,-.743,-.8492;3.7311,-.5446,.9858;-1.9622,.5888,-.2972;.1694,2.8172,1.8575;-.6761,2.8227,2.3165;.2026,-1.4981,-3.0615;.5236,-2.4017,-3.1349;-2.4113,-1.7401,-2.2976;-2.9098,-1.2388,-2.9501;-.4746,1.7602,-.5957;.1572,1.0111,-.6997;-.3951,2.283,-1.399;1.3381,.478,2.7426;.7203,-.1826,2.3947;.9366,1.335,2.4825;-.5191,-1.3459,1.3467;-1.3169,-.958,.9106;-.6738,-2.2946,1.3819; 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 1959 GEPOL Volume 1048.7082 GEPOL Surface-area 838.4153 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -686.58938461 594.15847414 -1280.74785876 -2130.33097815 849.58311939 -0.07311648 -1368.86996100 682.28057639 2.00631530 45.000012238270 45.000012238270 90.000024476541 -45.100716504119 -4.022013272004 -49.122729776123 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3322 -530.2090 -530.1294 -530.0840 -530.0544 -530.0471 -530.0099 -529.8740 -529.8256 -30.5829 -30.2682 -30.1926 -30.1466 -30.0641 -29.8987 -29.6321 -29.5407 -29.4582 -16.3379 -16.1003 -16.0118 -15.8355 -15.8119 -15.7897 -15.7070 -15.6603 -15.5870 -13.2826 -13.0342 -12.9003 -12.4582 -12.2673 -12.1403 -11.9435 -11.8086 -11.4945 -10.1912 -10.1648 -10.0586 -10.0125 -9.9373 -9.9195 -9.8904 -9.7874 -9.7763 2.8426 4.0933 4.3808 4.6061 4.9578 5.0925 6.4033 6.4646 6.7513 7.9926 8.3530 8.6678 8.9806 9.2724 9.3727 9.4902 9.6560 9.8954 22.4067 22.5969 23.0881 23.2571 23.5194 23.6696 23.7635 24.1953 24.6746 25.2483 25.4465 25.6911 25.9369 26.3778 26.5762 26.7449 26.9572 27.1511 27.5577 27.7828 28.1584 28.5631 29.1108 29.3272 30.1321 30.4787 30.5536 31.2023 31.3338 31.4280 31.8622 32.0413 33.0435 33.1947 33.4752 33.4905 33.8692 34.0401 34.9729 35.5065 36.0654 36.7856 38.5090 38.9774 39.4570 47.0156 47.4436 47.4570 48.1703 48.2033 48.3298 48.3565 48.4375 48.4865 48.5417 48.6079 48.6502 48.6736 48.7468 48.8016 48.8670 48.9081 48.9718 49.0716 49.1443 49.1992 49.3103 49.3920 49.4781 49.7668 51.1449 51.5486 52.3337 52.9262 53.1122 53.7040 53.7600 54.1412 54.7066 55.2618 56.0512 67.8083 68.4166 68.7805 69.0163 69.1970 69.6251 70.0923 70.1554 70.8894 73.9988 74.0902 74.3309 74.6340 74.7217 74.9168 74.9346 75.2868 75.5636 687.7782 688.8366 688.9663 692.3138 694.2250 694.7923 695.3044 695.8724 696.8839 0.0000000 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 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 -0.931748 0.460236 0.463900 0.467939 0.461381 0.457084 -0.915525 0.455851 -0.943038 0.451816 0.458038 0.448076 -0.912118 0.458137 -0.912691 0.459932 -0.916349 0.457522 -0.896535 0.469150 0.469366 -0.937783 0.448804 0.452243 -0.902593 0.463192 0.465715 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 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 8.9317 0.5398 0.5361 0.5321 0.5386 0.5429 8.9155 0.5441 8.9430 0.5482 0.5420 0.5519 8.9121 0.5419 8.9127 0.5401 8.9163 0.5425 8.8965 0.5309 0.5306 8.9378 0.5512 0.5478 8.9026 0.5368 0.5343 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9317 0.4602 0.4639 0.4679 0.4614 0.4571 -0.9155 0.4559 -0.9430 0.4518 0.4580 0.4481 -0.9121 0.4581 -0.9127 0.4599 -0.9163 0.4575 -0.8965 0.4691 0.4694 -0.9378 0.4488 0.4522 -0.9026 0.4632 0.4657 1.6580 0.8113 0.8139 0.8025 0.8113 0.8187 1.6264 0.8202 1.5991 0.8244 0.7747 0.8184 1.6290 0.7741 1.6316 0.7729 1.6216 0.7745 1.6876 0.8033 0.7651 1.6026 0.8150 0.8222 1.6694 0.8126 0.7680 1.6580 0.8113 0.8139 0.8025 0.8113 0.8187 1.6264 0.8202 1.5991 0.8244 0.7747 0.8184 1.6290 0.7741 1.6316 0.7729 1.6216 0.7745 1.6876 0.8033 0.7651 1.6026 0.8150 0.8222 1.6694 0.8126 0.7680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6611 0.6487 0.1295 0.1599 0.1435 0.1633 0.6714 0.6727 0.1373 0.1576 0.6609 0.6564 0.7759 0.1625 0.6694 0.7080 0.1753 0.1545 0.1109 0.7757 0.1515 0.7740 0.7761 0.6387 0.7633 0.7228 0.6729 0.6360 0.7664 0 1 0 2 0 3 0 19 1 24 2 6 3 14 4 12 4 18 5 14 5 16 6 7 6 10 7 21 8 9 8 11 8 25 9 16 11 18 12 13 12 23 14 15 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010236315 -686.520767577585 -0.31751 0.04868 -0.26883 -1.32086 0.01479 -1.30607 -1.27536 -0.17807 -1.45343 1.97244 5.01355 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.0953,-.455,-.7084;.5789,-.8964,-.0008;1.9501,-.2185,-.2805;.6224,-1.1509,-2.2482;-.0463,2.5105,.9523;-1.4751,-1.6575,-2.5869;3.242,.2634,.8008;2.6249,.3584,1.5633;-2.5104,-.1748,-.0477;-2.5072,-.743,-.8492;3.7311,-.5446,.9858;-1.9622,.5888,-.2972;.1694,2.8172,1.8575;-.6761,2.8227,2.3165;.2026,-1.4981,-3.0615;.5236,-2.4017,-3.1349;-2.4113,-1.7401,-2.2976;-2.9098,-1.2388,-2.9501;-.4746,1.7602,-.5957;.1572,1.0111,-.6997;-.3951,2.283,-1.399;1.3381,.478,2.7426;.7203,-.1826,2.3947;.9366,1.335,2.4825;-.5191,-1.3459,1.3467;-1.3169,-.958,.9106;-.6738,-2.2946,1.3819; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 594.1584741449 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 3.436e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.030 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" 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:1.0953,-.455,-.7084;.5789,-.8964,-.0008;1.9501,-.2185,-.2805;.6224,-1.1509,-2.2482;-.0463,2.5105,.9523;-1.4751,-1.6575,-2.5869;3.242,.2634,.8008;2.6249,.3584,1.5633;-2.5104,-.1748,-.0477;-2.5072,-.743,-.8492;3.7311,-.5446,.9858;-1.9622,.5888,-.2972;.1694,2.8172,1.8575;-.6761,2.8227,2.3165;.2026,-1.4981,-3.0615;.5236,-2.4017,-3.1349;-2.4113,-1.7401,-2.2976;-2.9098,-1.2388,-2.9501;-.4746,1.7602,-.5957;.1572,1.0111,-.6997;-.3951,2.283,-1.399;1.3381,.478,2.7426;.7203,-.1826,2.3947;.9366,1.335,2.4825;-.5191,-1.3459,1.3467;-1.3169,-.958,.9106;-.6738,-2.2946,1.3819; 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 1959 GEPOL Volume 1048.7082 GEPOL Surface-area 838.4153 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -686.58940248 594.15847414 -1280.74787663 -2130.33024344 849.58236681 -0.07314869 -1368.86921919 682.27981671 2.00631645 45.000012212852 45.000012212852 90.000024425705 -45.100654038744 -4.022018391972 -49.122672430716 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -530.3453 -530.2056 -530.1374 -530.0878 -530.0535 -530.0351 -530.0046 -529.8724 -529.8254 -30.5847 -30.2692 -30.1923 -30.1462 -30.0643 -29.8977 -29.6331 -29.5399 -29.4582 -16.3402 -16.1021 -16.0123 -15.8350 -15.8108 -15.7883 -15.7062 -15.6609 -15.5877 -13.2832 -13.0356 -12.9001 -12.4569 -12.2663 -12.1402 -11.9437 -11.8082 -11.4947 -10.1944 -10.1652 -10.0605 -10.0131 -9.9361 -9.9177 -9.8888 -9.7861 -9.7764 2.8421 4.0935 4.3805 4.6063 4.9577 5.0927 6.4038 6.4640 6.7512 7.9921 8.3530 8.6684 8.9803 9.2716 9.3722 9.4894 9.6561 9.8953 22.4065 22.5966 23.0883 23.2570 23.5192 23.6693 23.7636 24.1952 24.6746 25.2485 25.4471 25.6909 25.9368 26.3781 26.5769 26.7443 26.9574 27.1512 27.5582 27.7828 28.1585 28.5634 29.1106 29.3270 30.1325 30.4772 30.5525 31.2027 31.3332 31.4284 31.8622 32.0410 33.0446 33.1933 33.4750 33.4907 33.8692 34.0400 34.9717 35.5059 36.0653 36.7854 38.5086 38.9769 39.4567 47.0154 47.4434 47.4567 48.1695 48.2026 48.3305 48.3563 48.4367 48.4863 48.5420 48.6074 48.6494 48.6726 48.7473 48.8018 48.8664 48.9085 48.9724 49.0726 49.1438 49.2001 49.3107 49.3930 49.4786 49.7669 51.1455 51.5489 52.3334 52.9257 53.1112 53.7035 53.7599 54.1409 54.7067 55.2617 56.0509 67.8089 68.4169 68.7814 69.0163 69.1978 69.6228 70.0922 70.1552 70.8883 73.9971 74.0895 74.3321 74.6343 74.7221 74.9168 74.9347 75.2867 75.5626 687.7767 688.8377 688.9664 692.3174 694.2232 694.7916 695.3042 695.8741 696.8806 0.0000000 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 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 -0.931915 0.460308 0.464035 0.468037 0.461424 0.457145 -0.915473 0.455855 -0.942990 0.451856 0.458011 0.448048 -0.912247 0.458162 -0.912832 0.459920 -0.916396 0.457468 -0.896658 0.469198 0.469449 -0.937836 0.448868 0.452192 -0.902599 0.463226 0.465746 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 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 8.9319 0.5397 0.5360 0.5320 0.5386 0.5429 8.9155 0.5441 8.9430 0.5481 0.5420 0.5520 8.9122 0.5418 8.9128 0.5401 8.9164 0.5425 8.8967 0.5308 0.5306 8.9378 0.5511 0.5478 8.9026 0.5368 0.5343 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 -0.9319 0.4603 0.4640 0.4680 0.4614 0.4571 -0.9155 0.4559 -0.9430 0.4519 0.4580 0.4480 -0.9122 0.4582 -0.9128 0.4599 -0.9164 0.4575 -0.8967 0.4692 0.4694 -0.9378 0.4489 0.4522 -0.9026 0.4632 0.4657 1.6578 0.8112 0.8138 0.8024 0.8113 0.8187 1.6265 0.8202 1.5992 0.8243 0.7748 0.8184 1.6289 0.7741 1.6314 0.7729 1.6215 0.7746 1.6875 0.8032 0.7650 1.6026 0.8149 0.8223 1.6695 0.8125 0.7680 1.6578 0.8112 0.8138 0.8024 0.8113 0.8187 1.6265 0.8202 1.5992 0.8243 0.7748 0.8184 1.6289 0.7741 1.6314 0.7729 1.6215 0.7746 1.6875 0.8032 0.7650 1.6026 0.8149 0.8223 1.6695 0.8125 0.7680 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6609 0.6485 0.1297 0.1599 0.1435 0.1634 0.6712 0.6726 0.1374 0.1577 0.6608 0.6563 0.7759 0.1626 0.6693 0.7081 0.1753 0.1546 0.1108 0.7757 0.1515 0.7740 0.7761 0.6387 0.7633 0.7227 0.6729 0.6360 0.7664 0 1 0 2 0 3 0 19 1 24 2 6 3 14 4 12 4 18 5 14 5 16 6 7 6 10 7 21 8 9 8 11 8 25 9 16 11 18 12 13 12 23 14 15 16 17 18 19 18 20 21 22 21 23 24 25 24 26 -0.010236315 -686.520785445562 -0.31751 0.04881 -0.26870 -1.32086 0.01407 -1.30678 -1.27536 -0.17814 -1.45349 1.97295 5.01484