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:-2.3604,-.4907,-.0773;-2.7053,.4111,-.2818;-3.1205,-1.0814,-.0705;1.8251,1.0115,.7416;2.1187,-2.469,-1.4074;.3636,-3.2289,1.7633;-2.9602,2.0734,-.6983;-2.0428,2.2502,-.9734;.9531,1.5056,.9736;.3072,.7798,1.412;-3.0382,2.5009,.1596;.5325,1.7847,.098;1.7103,-1.8383,-.8064;.9464,-1.4456,-1.2873;3.0473,.1998,.3703;2.6573,-.5622,-.1178;.9364,-2.4502,1.7499;1.2063,-2.35,.8143;-.5309,-.2133,1.9591;-1.2499,-.3441,1.305;-.011,-1.0571,1.9373;-.4048,-.5813,-1.9227;-.7337,-.8336,-2.7921;-1.1669,-.6823,-1.3041;-.1897,2.0556,-1.2898;.3179,2.6049,-1.8973;-.2076,1.1523,-1.6814;3.3774,-.1815,1.1917; 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 631.7328605455 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 2.430e-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 0.015 sec Total time needed 0.022 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:-2.3604,-.4907,-.0773;-2.7053,.4111,-.2818;-3.1205,-1.0814,-.0705;1.8251,1.0115,.7416;2.1187,-2.469,-1.4074;.3636,-3.2289,1.7633;-2.9602,2.0734,-.6983;-2.0428,2.2502,-.9734;.9531,1.5056,.9736;.3072,.7798,1.412;-3.0382,2.5009,.1596;.5325,1.7847,.098;1.7103,-1.8383,-.8064;.9464,-1.4456,-1.2873;3.0473,.1998,.3703;2.6573,-.5622,-.1178;.9364,-2.4502,1.7499;1.2063,-2.35,.8143;-.5309,-.2133,1.9591;-1.2499,-.3441,1.305;-.011,-1.0571,1.9373;-.4048,-.5813,-1.9227;-.7337,-.8336,-2.7921;-1.1669,-.6823,-1.3041;-.1897,2.0556,-1.2898;.3179,2.6049,-1.8973;-.2076,1.1523,-1.6814;3.3774,-.1815,1.1917; 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 1981 GEPOL Volume 1042.0788 GEPOL Surface-area 823.1351 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05234571 631.73286055 -1318.78520625 -2190.84951405 872.06430779 -0.14382680 -1369.65842242 682.60607671 2.00651367 44.999874223662 44.999874223662 89.999748447323 -45.133693256093 -4.030988630537 -49.164681886629 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 -531.3973 -530.8418 -530.6760 -530.6047 -530.5889 -530.5743 -530.3619 -530.3581 -530.2463 -31.8940 -30.9316 -30.7493 -30.6517 -30.4563 -30.3759 -30.1711 -30.0074 -29.8819 -17.1666 -16.9948 -16.8095 -16.5360 -16.4284 -16.3035 -16.1867 -16.1701 -16.0036 -15.9796 -13.6408 -13.4963 -13.3519 -12.7529 -12.6592 -12.4889 -12.2575 -12.0119 -11.7410 -10.6796 -10.5869 -10.5102 -10.4024 -10.3903 -10.3187 -10.2446 -10.1090 2.6030 3.6428 4.3432 4.4184 4.9154 4.9565 5.3687 6.1321 7.2985 7.4635 7.7012 8.2614 8.4719 8.7288 9.0872 9.3336 9.6639 10.0264 10.3111 20.8380 20.9319 21.8199 22.7507 22.9935 23.2804 23.3694 23.5968 23.9350 24.1513 24.9321 25.4317 25.6936 25.8452 26.1947 26.3900 26.7075 26.7968 27.1881 27.4436 27.6601 28.3428 28.5467 29.1267 30.1666 30.3207 30.4355 30.9030 31.0316 31.5352 31.8327 32.1427 32.3633 32.4466 32.8271 33.0277 33.2675 33.6598 34.3281 34.9345 35.3663 36.2627 36.3982 38.9262 39.0464 39.5869 46.5303 46.7339 46.9156 47.2461 47.5920 47.7733 47.8446 47.9241 48.0281 48.0626 48.0993 48.1326 48.1986 48.3178 48.3294 48.3495 48.4071 48.4264 48.5328 48.6988 48.8560 49.0324 49.3687 49.6589 49.7692 50.5869 52.0839 52.3019 52.6298 53.1060 53.2677 53.5228 53.7331 53.9304 55.4646 67.0314 67.9646 68.2413 68.8396 69.1517 69.3640 69.9695 71.1675 72.1348 72.9457 73.2037 73.5214 73.8498 74.2007 74.4556 75.3375 75.6976 77.7959 79.5591 686.8776 689.0795 689.6010 692.5480 693.7432 695.1080 695.6976 696.1796 698.4697 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 -0.890915 0.473771 0.477868 0.501288 0.477179 0.463796 -0.896901 0.465754 -0.907051 0.505359 0.465912 0.503623 -0.893254 0.483146 -0.899083 0.479122 -0.908465 0.468254 -0.939826 0.472004 0.469878 -0.889103 0.478685 0.482459 -0.884326 0.484243 0.482313 0.474269 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 8.8909 0.5262 0.5221 0.4987 0.5228 0.5362 8.8969 0.5342 8.9071 0.4946 0.5341 0.4964 8.8933 0.5169 8.8991 0.5209 8.9085 0.5317 8.9398 0.5280 0.5301 8.8891 0.5213 0.5175 8.8843 0.5158 0.5177 0.5257 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 -0.8909 0.4738 0.4779 0.5013 0.4772 0.4638 -0.8969 0.4658 -0.9071 0.5054 0.4659 0.5036 -0.8933 0.4831 -0.8991 0.4791 -0.9085 0.4683 -0.9398 0.4720 0.4699 -0.8891 0.4787 0.4825 -0.8843 0.4842 0.4823 0.4743 1.7074 0.7987 0.7576 0.7767 0.7582 0.7700 1.6542 0.7990 1.6760 0.7660 0.7674 0.7745 1.7048 0.7868 1.6731 0.7931 1.6409 0.8015 1.6284 0.8005 0.8080 1.7130 0.7566 0.7865 1.7250 0.7519 0.7860 0.7601 1.7074 0.7987 0.7576 0.7767 0.7582 0.7700 1.6542 0.7990 1.6760 0.7660 0.7674 0.7745 1.7048 0.7868 1.6731 0.7931 1.6409 0.8015 1.6284 0.8005 0.8080 1.7130 0.7566 0.7865 1.7250 0.7519 0.7860 0.7601 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.6323 0.7552 0.1337 0.1490 0.1645 0.5442 0.2314 0.7557 0.7705 0.6948 0.7691 0.1046 0.4903 0.5782 0.2759 0.1948 0.6399 0.1429 0.1291 0.1432 0.6475 0.7599 0.6682 0.1728 0.6636 0.6343 0.7549 0.6341 0.1431 0.7492 0.6390 0 1 0 2 0 19 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 12 17 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011320973 -686.979888646497 -0.86709 0.31248 -0.55461 -1.89469 0.41516 -1.47953 -2.42864 -0.10806 -2.53669 2.98855 7.59629 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:-2.3589,-.4928,-.0753;-2.7032,.4093,-.2802;-3.1198,-1.0824,-.0666;1.8234,1.0115,.7403;2.1205,-2.4675,-1.4078;.3491,-3.2194,1.7485;-2.9578,2.0702,-.6929;-2.0412,2.2509,-.9676;.9504,1.5032,.9734;.3049,.7765,1.4115;-3.0422,2.5103,.159;.5299,1.7829,.0977;1.711,-1.8379,-.8058;.9465,-1.4461,-1.2865;3.0468,.2015,.3674;2.6582,-.5617,-.1198;.9321,-2.453,1.7547;1.2214,-2.3467,.8249;-.5327,-.2151,1.9602;-1.2533,-.3428,1.3065;-.0132,-1.0591,1.9345;-.4043,-.5819,-1.9244;-.732,-.8367,-2.7934;-1.1662,-.6839,-1.3062;-.1879,2.0544,-1.2913;.3219,2.6033,-1.8975;-.207,1.1515,-1.6836;3.3812,-.1782,1.188; 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 631.7518432375 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 2.426e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.015 sec 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:-2.3589,-.4928,-.0753;-2.7032,.4093,-.2802;-3.1198,-1.0824,-.0666;1.8234,1.0115,.7403;2.1205,-2.4675,-1.4078;.3491,-3.2194,1.7485;-2.9578,2.0702,-.6929;-2.0412,2.2509,-.9676;.9504,1.5032,.9734;.3049,.7765,1.4115;-3.0422,2.5103,.159;.5299,1.7829,.0977;1.711,-1.8379,-.8058;.9465,-1.4461,-1.2865;3.0468,.2015,.3674;2.6582,-.5617,-.1198;.9321,-2.453,1.7547;1.2214,-2.3467,.8249;-.5327,-.2151,1.9602;-1.2533,-.3428,1.3065;-.0132,-1.0591,1.9345;-.4043,-.5819,-1.9244;-.732,-.8367,-2.7934;-1.1662,-.6839,-1.3062;-.1879,2.0544,-1.2913;.3219,2.6033,-1.8975;-.207,1.1515,-1.6836;3.3812,-.1782,1.188; 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 1979 GEPOL Volume 1042.0343 GEPOL Surface-area 823.1141 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05236982 631.75184324 -1318.80421305 -2190.88637190 872.08215885 -0.14381593 -1369.66044404 682.60807422 2.00651076 44.999873858217 44.999873858217 89.999747716434 -45.134130388859 -4.031019960178 -49.165150349037 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 -531.3953 -530.8410 -530.6777 -530.6028 -530.5879 -530.5746 -530.3646 -530.3532 -530.2343 -31.8902 -30.9309 -30.7472 -30.6513 -30.4566 -30.3799 -30.1683 -30.0087 -29.8894 -17.1612 -16.9961 -16.8105 -16.5329 -16.4282 -16.3060 -16.1885 -16.1719 -16.0133 -15.9730 -13.6390 -13.4989 -13.3564 -12.7475 -12.6547 -12.4966 -12.2624 -12.0072 -11.7375 -10.6790 -10.5860 -10.5083 -10.4019 -10.3902 -10.3167 -10.2447 -10.1120 2.6034 3.6441 4.3442 4.4205 4.9269 4.9511 5.3694 6.1414 7.3068 7.4665 7.6948 8.2501 8.4779 8.7328 9.0790 9.3330 9.6650 10.0312 10.3190 20.8397 20.9345 21.8168 22.7453 22.9915 23.2733 23.3765 23.5949 23.9454 24.1555 24.9351 25.4451 25.6850 25.8380 26.1973 26.3872 26.7066 26.8071 27.1939 27.4532 27.6653 28.3587 28.5291 29.1028 30.1608 30.3214 30.4361 30.9059 31.0322 31.5437 31.8374 32.1396 32.3579 32.4550 32.8286 33.0068 33.2828 33.6325 34.3730 34.9380 35.3759 36.2554 36.3937 38.9139 39.0489 39.6127 46.5310 46.7363 46.9181 47.2466 47.5973 47.7785 47.8429 47.9323 48.0281 48.0656 48.0988 48.1339 48.1965 48.3162 48.3332 48.3446 48.4034 48.4176 48.5290 48.6908 48.8550 49.0377 49.3758 49.6670 49.7737 50.5679 52.0986 52.3014 52.6361 53.1031 53.2730 53.5311 53.7306 53.9275 55.4676 67.0151 67.9647 68.2382 68.8446 69.1568 69.3685 69.9689 71.2011 72.1367 72.9525 73.1944 73.5176 73.8576 74.2078 74.4498 75.3719 75.7350 77.7982 79.5707 686.8783 689.0886 689.6074 692.5288 693.7535 695.0781 695.6900 696.2113 698.4797 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 -0.891115 0.474030 0.477801 0.501234 0.477125 0.463754 -0.896773 0.465851 -0.907299 0.505332 0.466026 0.503604 -0.893452 0.483001 -0.899221 0.479192 -0.907710 0.468176 -0.940183 0.472073 0.469806 -0.888868 0.478749 0.482359 -0.884376 0.484254 0.482331 0.474299 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 8.8911 0.5260 0.5222 0.4988 0.5229 0.5362 8.8968 0.5341 8.9073 0.4947 0.5340 0.4964 8.8935 0.5170 8.8992 0.5208 8.9077 0.5318 8.9402 0.5279 0.5302 8.8889 0.5213 0.5176 8.8844 0.5157 0.5177 0.5257 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 -0.8911 0.4740 0.4778 0.5012 0.4771 0.4638 -0.8968 0.4659 -0.9073 0.5053 0.4660 0.5036 -0.8935 0.4830 -0.8992 0.4792 -0.9077 0.4682 -0.9402 0.4721 0.4698 -0.8889 0.4787 0.4824 -0.8844 0.4843 0.4823 0.4743 1.7074 0.7984 0.7577 0.7767 0.7582 0.7699 1.6543 0.7987 1.6756 0.7660 0.7674 0.7745 1.7044 0.7870 1.6729 0.7930 1.6423 0.8017 1.6279 0.8005 0.8080 1.7132 0.7565 0.7866 1.7248 0.7519 0.7859 0.7601 1.7074 0.7984 0.7577 0.7767 0.7582 0.7699 1.6543 0.7987 1.6756 0.7660 0.7674 0.7745 1.7044 0.7870 1.6729 0.7930 1.6423 0.8017 1.6279 0.8005 0.8080 1.7132 0.7565 0.7866 1.7248 0.7519 0.7859 0.7601 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.6318 0.7552 0.1344 0.1486 0.1645 0.5444 0.2312 0.7558 0.7705 0.6950 0.7690 0.1043 0.4898 0.5780 0.2764 0.1949 0.6401 0.1429 0.1283 0.1432 0.6474 0.7599 0.6692 0.1732 0.6630 0.6339 0.7549 0.6347 0.1430 0.7492 0.6391 0 1 0 2 0 19 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 12 17 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011320675 -686.979942087577 -0.86067 0.30888 -0.55179 -1.86358 0.41409 -1.44949 -2.44807 -0.11029 -2.55835 2.99177 7.60447 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:-2.3558,-.4952,-.0719;-2.6985,.4101,-.268;-3.1192,-1.0816,-.0585;1.8196,1.0096,.7417;2.128,-2.4643,-1.4074;.3204,-3.2014,1.7306;-2.9546,2.0657,-.6837;-2.039,2.2504,-.9576;.9442,1.4978,.9729;.2982,.7705,1.4107;-3.0486,2.5248,.1582;.5269,1.7766,.0952;1.7167,-1.836,-.805;.9514,-1.446,-1.286;3.047,.2079,.3611;2.6603,-.5574,-.1244;.9278,-2.4568,1.7582;1.2217,-2.3385,.832;-.5373,-.2194,1.9619;-1.2572,-.3494,1.3068;-.0136,-1.0611,1.9368;-.4018,-.5846,-1.9281;-.7277,-.8443,-2.7963;-1.1631,-.6879,-1.3103;-.1841,2.0513,-1.2946;.3301,2.5996,-1.8977;-.2042,1.1489,-1.6879;3.3903,-.1693,1.1793; 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 631.7927555268 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 2.419e-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 0.029 sec Total time needed 0.036 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:-2.3558,-.4952,-.0719;-2.6985,.4101,-.268;-3.1192,-1.0816,-.0585;1.8196,1.0096,.7417;2.128,-2.4643,-1.4074;.3204,-3.2014,1.7306;-2.9546,2.0657,-.6837;-2.039,2.2504,-.9576;.9442,1.4978,.9729;.2982,.7705,1.4107;-3.0486,2.5248,.1582;.5269,1.7766,.0952;1.7167,-1.836,-.805;.9514,-1.446,-1.286;3.047,.2079,.3611;2.6603,-.5574,-.1244;.9278,-2.4568,1.7582;1.2217,-2.3385,.832;-.5373,-.2194,1.9619;-1.2572,-.3494,1.3068;-.0136,-1.0611,1.9368;-.4018,-.5846,-1.9281;-.7277,-.8443,-2.7963;-1.1631,-.6879,-1.3103;-.1841,2.0513,-1.2946;.3301,2.5996,-1.8977;-.2042,1.1489,-1.6879;3.3903,-.1693,1.1793; 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 1981 GEPOL Volume 1042.2954 GEPOL Surface-area 823.4196 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.05238432 631.79275553 -1318.84513984 -2190.96168307 872.11654323 -0.14400481 -1369.66216465 682.60978033 2.00650826 44.999871788422 44.999871788422 89.999743576843 -45.134277621471 -4.031030044248 -49.165307665719 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -531.3870 -530.8404 -530.6816 -530.5975 -530.5854 -530.5767 -530.3726 -530.3489 -530.2445 -31.8816 -30.9288 -30.7461 -30.6515 -30.4584 -30.3861 -30.1658 -30.0128 -29.8946 -17.1518 -16.9968 -16.8107 -16.5315 -16.4270 -16.3077 -16.1916 -16.1678 -16.0219 -15.9656 -13.6343 -13.5022 -13.3561 -12.7400 -12.6482 -12.5101 -12.2757 -12.0029 -11.7377 -10.6803 -10.5867 -10.5045 -10.4002 -10.3914 -10.3124 -10.2488 -10.1191 2.6022 3.6468 4.3417 4.4202 4.9299 4.9416 5.3680 6.1522 7.3165 7.4689 7.6867 8.2363 8.4851 8.7373 9.0756 9.3274 9.6656 10.0370 10.3321 20.8254 20.9448 21.8279 22.7455 22.9921 23.2544 23.3706 23.5991 23.9505 24.1578 24.9386 25.4700 25.6915 25.8319 26.2006 26.3800 26.7101 26.8156 27.1980 27.4592 27.6714 28.3721 28.5093 29.0912 30.1561 30.3157 30.4300 30.8949 31.0525 31.5539 31.8426 32.1285 32.3451 32.4656 32.8414 32.9724 33.3009 33.5827 34.4057 34.9369 35.3729 36.2597 36.4050 38.8998 39.0611 39.6545 46.5374 46.7386 46.9170 47.2564 47.5968 47.7859 47.8424 47.9362 48.0264 48.0668 48.0962 48.1376 48.1984 48.3094 48.3326 48.3401 48.4009 48.4118 48.5310 48.6801 48.8462 49.0448 49.3857 49.6810 49.7811 50.5382 52.1077 52.2914 52.6414 53.1074 53.2659 53.5331 53.7163 53.9229 55.4815 66.9972 67.9700 68.2240 68.8369 69.1472 69.3745 69.9596 71.2377 72.1136 72.9612 73.1847 73.5215 73.8816 74.2102 74.4570 75.3710 75.7546 77.8270 79.5853 686.8803 689.0853 689.6093 692.5116 693.7812 695.0674 695.6656 696.2586 698.5001 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 -0.891403 0.474372 0.477692 0.501029 0.477143 0.463848 -0.896444 0.465964 -0.907874 0.505311 0.466306 0.503507 -0.893375 0.482824 -0.899524 0.479216 -0.906871 0.467963 -0.940702 0.472197 0.469650 -0.888424 0.478880 0.482183 -0.884390 0.484303 0.482372 0.474246 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 8.8914 0.5256 0.5223 0.4990 0.5229 0.5362 8.8964 0.5340 8.9079 0.4947 0.5337 0.4965 8.8934 0.5172 8.8995 0.5208 8.9069 0.5320 8.9407 0.5278 0.5303 8.8884 0.5211 0.5178 8.8844 0.5157 0.5176 0.5258 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 -0.8914 0.4744 0.4777 0.5010 0.4771 0.4638 -0.8964 0.4660 -0.9079 0.5053 0.4663 0.5035 -0.8934 0.4828 -0.8995 0.4792 -0.9069 0.4680 -0.9407 0.4722 0.4697 -0.8884 0.4789 0.4822 -0.8844 0.4843 0.4824 0.4742 1.7072 0.7980 0.7578 0.7770 0.7582 0.7697 1.6548 0.7983 1.6745 0.7659 0.7672 0.7745 1.7044 0.7871 1.6724 0.7930 1.6439 0.8020 1.6273 0.8005 0.8082 1.7137 0.7564 0.7867 1.7245 0.7519 0.7859 0.7601 1.7072 0.7980 0.7578 0.7770 0.7582 0.7697 1.6548 0.7983 1.6745 0.7659 0.7672 0.7745 1.7044 0.7871 1.6724 0.7930 1.6439 0.8020 1.6273 0.8005 0.8082 1.7137 0.7564 0.7867 1.7245 0.7519 0.7859 0.7601 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.6311 0.7553 0.1359 0.1474 0.1649 0.5447 0.2311 0.7558 0.7704 0.6954 0.7689 0.1034 0.4887 0.5775 0.2774 0.1954 0.6405 0.1433 0.1275 0.1428 0.6469 0.7600 0.6703 0.1738 0.6614 0.6335 0.7548 0.6360 0.1428 0.7492 0.6393 0 1 0 2 0 19 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 12 17 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011322203 -686.979991780501 -0.86934 0.30132 -0.56802 -1.81785 0.41182 -1.40604 -2.46041 -0.11507 -2.57548 2.98876 7.59682 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:-2.3545,-.4954,-.0689;-2.6961,.4101,-.2665;-3.1189,-1.0804,-.052;1.8174,1.0097,.7387;2.1325,-2.4618,-1.4062;.3036,-3.1936,1.7207;-2.9537,2.0653,-.6788;-2.0386,2.2504,-.954;.9416,1.4955,.9726;.2975,.7674,1.4126;-3.0485,2.5275,.1605;.5224,1.7743,.0956;1.7199,-1.8341,-.8042;.9548,-1.4453,-1.286;3.0479,.212,.358;2.662,-.555,-.1255;.9234,-2.4583,1.7576;1.2245,-2.3392,.8339;-.5398,-.2201,1.9627;-1.2593,-.3499,1.3067;-.0166,-1.0622,1.9386;-.4009,-.5871,-1.9297;-.7261,-.8489,-2.7975;-1.162,-.69,-1.312;-.1822,2.0489,-1.2964;.335,2.5966,-1.8974;-.2028,1.1468,-1.6903;3.3952,-.163,1.1753; 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 631.8125524191 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 2.415e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.097 sec Total time needed 0.116 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:-2.3545,-.4954,-.0689;-2.6961,.4101,-.2665;-3.1189,-1.0804,-.052;1.8174,1.0097,.7387;2.1325,-2.4618,-1.4062;.3036,-3.1936,1.7207;-2.9537,2.0653,-.6788;-2.0386,2.2504,-.954;.9416,1.4955,.9726;.2975,.7674,1.4126;-3.0485,2.5275,.1605;.5224,1.7743,.0956;1.7199,-1.8341,-.8042;.9548,-1.4453,-1.286;3.0479,.212,.358;2.662,-.555,-.1255;.9234,-2.4583,1.7576;1.2245,-2.3392,.8339;-.5398,-.2201,1.9627;-1.2593,-.3499,1.3067;-.0166,-1.0622,1.9386;-.4009,-.5871,-1.9297;-.7261,-.8489,-2.7975;-1.162,-.69,-1.312;-.1822,2.0489,-1.2964;.335,2.5966,-1.8974;-.2028,1.1468,-1.6903;3.3952,-.163,1.1753; 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 1982 GEPOL Volume 1042.5251 GEPOL Surface-area 823.6449 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05237817 631.81255242 -1318.86493059 -2191.00055937 872.13562878 -0.14406569 -1369.66192974 682.60955157 2.00650859 44.999873530614 44.999873530614 89.999747061227 -45.134268325740 -4.031026967467 -49.165295293207 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 -531.3794 -530.8403 -530.6872 -530.5919 -530.5828 -530.5765 -530.3749 -530.3420 -530.2556 -31.8762 -30.9287 -30.7460 -30.6519 -30.4585 -30.3877 -30.1666 -30.0162 -29.8909 -17.1466 -16.9974 -16.8123 -16.5295 -16.4263 -16.3084 -16.1942 -16.1610 -16.0235 -15.9688 -13.6340 -13.5035 -13.3555 -12.7367 -12.6454 -12.5138 -12.2785 -12.0015 -11.7372 -10.6801 -10.5874 -10.5022 -10.4012 -10.3914 -10.3096 -10.2514 -10.1192 2.6015 3.6479 4.3396 4.4198 4.9257 4.9428 5.3683 6.1576 7.3208 7.4687 7.6838 8.2240 8.4878 8.7385 9.0695 9.3264 9.6666 10.0424 10.3425 20.8229 20.9501 21.8259 22.7430 22.9950 23.2450 23.3743 23.6018 23.9506 24.1615 24.9435 25.4703 25.6934 25.8252 26.2018 26.3767 26.7042 26.8121 27.1978 27.4624 27.6749 28.3742 28.4985 29.0856 30.1506 30.3215 30.4298 30.8972 31.0453 31.5557 31.8285 32.1298 32.3414 32.4691 32.8415 32.9629 33.3078 33.5711 34.4194 34.9404 35.3759 36.2558 36.4094 38.8941 39.0634 39.6679 46.5379 46.7431 46.9170 47.2631 47.5966 47.7886 47.8428 47.9386 48.0260 48.0671 48.0959 48.1382 48.1981 48.3065 48.3338 48.3400 48.4011 48.4061 48.5336 48.6826 48.8395 49.0465 49.3863 49.6888 49.7840 50.5248 52.1137 52.2886 52.6438 53.1133 53.2582 53.5350 53.7122 53.9215 55.4809 66.9913 67.9693 68.2055 68.8151 69.1289 69.3754 69.9482 71.2583 72.1232 72.9781 73.1784 73.5143 73.8694 74.2159 74.4367 75.3751 75.7897 77.8508 79.6037 686.8823 689.0808 689.6118 692.4921 693.7928 695.0564 695.6477 696.2835 698.5114 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 -0.891411 0.474480 0.477656 0.500884 0.477117 0.463984 -0.896297 0.466037 -0.908148 0.505323 0.466397 0.503470 -0.893260 0.482762 -0.899632 0.479233 -0.906659 0.467913 -0.940886 0.472248 0.469557 -0.888282 0.478987 0.482104 -0.884431 0.484325 0.482374 0.474156 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 8.8914 0.5255 0.5223 0.4991 0.5229 0.5360 8.8963 0.5340 8.9081 0.4947 0.5336 0.4965 8.8933 0.5172 8.8996 0.5208 8.9067 0.5321 8.9409 0.5278 0.5304 8.8883 0.5210 0.5179 8.8844 0.5157 0.5176 0.5258 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 -0.8914 0.4745 0.4777 0.5009 0.4771 0.4640 -0.8963 0.4660 -0.9081 0.5053 0.4664 0.5035 -0.8933 0.4828 -0.8996 0.4792 -0.9067 0.4679 -0.9409 0.4722 0.4696 -0.8883 0.4790 0.4821 -0.8844 0.4843 0.4824 0.4742 1.7073 0.7979 0.7578 0.7772 0.7582 0.7696 1.6550 0.7982 1.6740 0.7659 0.7671 0.7745 1.7046 0.7872 1.6722 0.7930 1.6444 0.8021 1.6271 0.8006 0.8082 1.7139 0.7563 0.7867 1.7243 0.7518 0.7858 0.7602 1.7073 0.7979 0.7578 0.7772 0.7582 0.7696 1.6550 0.7982 1.6740 0.7659 0.7671 0.7745 1.7046 0.7872 1.6722 0.7930 1.6444 0.8021 1.6271 0.8006 0.8082 1.7139 0.7563 0.7867 1.7243 0.7518 0.7858 0.7602 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.6309 0.7553 0.1368 0.1468 0.1649 0.5450 0.2310 0.7558 0.7703 0.6957 0.7688 0.1030 0.4881 0.5774 0.2779 0.1955 0.6408 0.1435 0.1271 0.1426 0.6467 0.7601 0.6708 0.1739 0.6606 0.6335 0.7547 0.6367 0.1426 0.7491 0.6395 0 1 0 2 0 19 0 23 1 6 3 8 3 14 4 12 5 16 6 7 6 10 7 24 8 9 8 11 9 18 11 24 12 13 12 15 12 17 13 21 14 15 14 27 16 17 16 20 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.011322095 -686.980007163891 -0.86877 0.29767 -0.57110 -1.80764 0.41002 -1.39762 -2.46576 -0.11707 -2.58283 2.99174 7.60441 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:-2.3545,-.4954,-.0689;-2.6961,.4101,-.2665;-3.1189,-1.0804,-.052;1.8174,1.0097,.7387;2.1325,-2.4618,-1.4062;.3036,-3.1936,1.7207;-2.9537,2.0653,-.6788;-2.0386,2.2504,-.954;.9416,1.4955,.9726;.2975,.7674,1.4126;-3.0485,2.5275,.1605;.5224,1.7743,.0956;1.7199,-1.8341,-.8042;.9548,-1.4453,-1.286;3.0479,.212,.358;2.662,-.555,-.1255;.9234,-2.4583,1.7576;1.2245,-2.3392,.8339;-.5398,-.2201,1.9627;-1.2593,-.3499,1.3067;-.0166,-1.0622,1.9386;-.4009,-.5871,-1.9297;-.7261,-.8489,-2.7975;-1.162,-.69,-1.312;-.1822,2.0489,-1.2964;.335,2.5966,-1.8974;-.2028,1.1468,-1.6903;3.3952,-.163,1.1753; 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 631.8125524191 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 2.415e-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 0.016 sec Total time needed 0.021 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:-2.3545,-.4954,-.0689;-2.6961,.4101,-.2665;-3.1189,-1.0804,-.052;1.8174,1.0097,.7387;2.1325,-2.4618,-1.4062;.3036,-3.1936,1.7207;-2.9537,2.0653,-.6788;-2.0386,2.2504,-.954;.9416,1.4955,.9726;.2975,.7674,1.4126;-3.0485,2.5275,.1605;.5224,1.7743,.0956;1.7199,-1.8341,-.8042;.9548,-1.4453,-1.286;3.0479,.212,.358;2.662,-.555,-.1255;.9234,-2.4583,1.7576;1.2245,-2.3392,.8339;-.5398,-.2201,1.9627;-1.2593,-.3499,1.3067;-.0166,-1.0622,1.9386;-.4009,-.5871,-1.9297;-.7261,-.8489,-2.7975;-1.162,-.69,-1.312;-.1822,2.0489,-1.2964;.335,2.5966,-1.8974;-.2028,1.1468,-1.6903;3.3952,-.163,1.1753; 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 1982 GEPOL Volume 1042.5251 GEPOL Surface-area 823.6449 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.05237957 631.81255242 -1318.86493199 -2191.00056066 872.13562868 -0.14406578 -1369.66198121 682.60960165 2.00650852 44.999873528716 44.999873528716 89.999747057432 -45.134269791729 -4.031026949927 -49.165296741656 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 -531.3810 -530.8393 -530.6853 -530.5932 -530.5846 -530.5761 -530.3710 -530.3438 -530.2568 -31.8764 -30.9284 -30.7459 -30.6522 -30.4585 -30.3874 -30.1663 -30.0160 -29.8916 -17.1466 -16.9976 -16.8120 -16.5295 -16.4264 -16.3084 -16.1939 -16.1614 -16.0239 -15.9682 -13.6341 -13.5032 -13.3556 -12.7364 -12.6455 -12.5135 -12.2784 -12.0016 -11.7372 -10.6799 -10.5874 -10.5023 -10.4015 -10.3914 -10.3097 -10.2504 -10.1200 2.6015 3.6479 4.3395 4.4200 4.9253 4.9432 5.3684 6.1571 7.3208 7.4688 7.6841 8.2241 8.4878 8.7384 9.0695 9.3264 9.6667 10.0424 10.3424 20.8229 20.9501 21.8259 22.7430 22.9950 23.2448 23.3742 23.6020 23.9507 24.1614 24.9438 25.4703 25.6934 25.8251 26.2017 26.3766 26.7044 26.8121 27.1979 27.4625 27.6749 28.3741 28.4984 29.0856 30.1505 30.3216 30.4299 30.8972 31.0453 31.5561 31.8283 32.1296 32.3414 32.4691 32.8415 32.9631 33.3082 33.5710 34.4191 34.9405 35.3760 36.2557 36.4094 38.8942 39.0633 39.6677 46.5381 46.7430 46.9172 47.2629 47.5966 47.7889 47.8431 47.9386 48.0258 48.0671 48.0959 48.1383 48.1981 48.3063 48.3337 48.3398 48.4008 48.4066 48.5334 48.6823 48.8400 49.0463 49.3866 49.6888 49.7839 50.5247 52.1139 52.2887 52.6438 53.1133 53.2581 53.5351 53.7124 53.9215 55.4807 66.9922 67.9694 68.2052 68.8151 69.1288 69.3752 69.9482 71.2580 72.1236 72.9782 73.1787 73.5145 73.8691 74.2159 74.4366 75.3751 75.7896 77.8508 79.6036 686.8833 689.0807 689.6111 692.4937 693.7926 695.0562 695.6484 696.2823 698.5101 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 -0.891445 0.474483 0.477668 0.500879 0.477115 0.463948 -0.896236 0.466003 -0.908189 0.505332 0.466400 0.503481 -0.893251 0.482756 -0.899659 0.479231 -0.906645 0.467945 -0.940937 0.472272 0.469583 -0.888233 0.478981 0.482084 -0.884413 0.484317 0.482362 0.474168 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 8.8914 0.5255 0.5223 0.4991 0.5229 0.5361 8.8962 0.5340 8.9082 0.4947 0.5336 0.4965 8.8933 0.5172 8.8997 0.5208 8.9066 0.5321 8.9409 0.5277 0.5304 8.8882 0.5210 0.5179 8.8844 0.5157 0.5176 0.5258 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 -0.8914 0.4745 0.4777 0.5009 0.4771 0.4639 -0.8962 0.4660 -0.9082 0.5053 0.4664 0.5035 -0.8933 0.4828 -0.8997 0.4792 -0.9066 0.4679 -0.9409 0.4723 0.4696 -0.8882 0.4790 0.4821 -0.8844 0.4843 0.4824 0.4742 1.7072 0.7979 0.7578 0.7772 0.7582 0.7696 1.6551 0.7982 1.6740 0.7659 0.7671 0.7745 1.7046 0.7872 1.6722 0.7930 1.6444 0.8021 1.6271 0.8005 0.8082 1.7139 0.7563 0.7868 1.7243 0.7518 0.7859 0.7602 1.7072 0.7979 0.7578 0.7772 0.7582 0.7696 1.6551 0.7982 1.6740 0.7659 0.7671 0.7745 1.7046 0.7872 1.6722 0.7930 1.6444 0.8021 1.6271 0.8005 0.8082 1.7139 0.7563 0.7868 1.7243 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