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:-1.6834,-1.5324,.2285;-2.0787,-2.3324,.5887;-.8945,-1.8189,-.2804;1.9524,.8597,.7214;3.2471,-2.921,.2697;.6058,-1.0659,-1.6089;-2.7667,2.377,.7085;-2.4848,3.2972,.6776;1.0956,1.3922,.4711;.289,1.0468,1.0441;-3.6666,2.3927,1.0507;.8574,1.1836,-.4905;2.51,-2.4337,.6487;1.8655,-2.3323,-.0817;3.1778,.1154,1.0536;2.9629,-.8515,.9399;.5732,-1.9721,-1.2395;.4955,-2.5672,-1.9924;-.8956,.5872,1.7523;-1.5798,1.2459,1.5208;-1.174,-.2357,1.2875;-2.3055,.6661,-1.5103;-2.4896,1.3411,-.8327;-2.3096,-.171,-1.0152;.3221,.6937,-1.8815;.5947,1.1978,-2.6563;-.6712,.7546,-1.8239;3.3486,.2391,1.9946; 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 621.0785782095 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 2.374e-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 0.009 sec Total time needed 0.016 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:-1.6834,-1.5324,.2285;-2.0787,-2.3324,.5887;-.8945,-1.8189,-.2804;1.9524,.8597,.7214;3.2471,-2.921,.2697;.6058,-1.0659,-1.6089;-2.7667,2.377,.7085;-2.4848,3.2972,.6776;1.0956,1.3922,.4711;.289,1.0468,1.0441;-3.6666,2.3927,1.0507;.8574,1.1836,-.4905;2.51,-2.4337,.6487;1.8655,-2.3323,-.0817;3.1778,.1154,1.0536;2.9629,-.8515,.9399;.5732,-1.9721,-1.2395;.4955,-2.5672,-1.9924;-.8956,.5872,1.7523;-1.5798,1.2459,1.5208;-1.174,-.2357,1.2875;-2.3055,.6661,-1.5103;-2.4896,1.3411,-.8327;-2.3096,-.171,-1.0152;.3221,.6937,-1.8815;.5947,1.1978,-2.6563;-.6712,.7546,-1.8239;3.3486,.2391,1.9946; 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 2001 GEPOL Volume 1047.2652 GEPOL Surface-area 829.1822 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04859285 621.07857821 -1308.12717105 -2170.51005168 862.38288062 -0.13561326 -1369.64536782 682.59677497 2.00652189 44.999928888729 44.999928888729 89.999857777458 -45.133411164986 -4.029157640323 -49.162568805309 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 -531.3715 -530.8685 -530.7523 -530.6818 -530.5371 -530.4347 -530.4100 -530.2715 -530.2044 -31.8653 -30.8698 -30.8034 -30.6231 -30.5357 -30.3061 -30.1084 -29.9775 -29.9000 -17.2375 -17.0367 -16.7281 -16.4803 -16.3798 -16.3388 -16.2833 -16.1219 -16.0857 -15.8622 -13.8468 -13.6332 -13.2417 -12.7338 -12.4274 -12.3521 -12.2539 -11.9583 -11.5638 -10.7460 -10.6474 -10.4978 -10.4380 -10.3608 -10.3036 -10.1756 -10.1306 2.6828 3.5355 4.1154 4.4486 4.6814 5.2832 6.0381 6.1358 6.2084 7.2458 7.6148 8.2907 8.3823 8.7175 9.2321 9.3659 9.3872 9.9574 10.4856 20.7875 21.4962 21.5705 22.4940 23.1931 23.4878 23.6337 23.7427 24.0657 24.2994 24.4447 24.8461 25.3697 25.8604 25.9287 26.5327 26.7016 26.8223 27.2238 27.4804 27.7831 28.2774 28.8031 29.0886 29.3474 29.4176 30.4395 30.8298 31.1268 31.4333 31.7942 31.9791 32.2880 32.3508 32.8137 33.1671 33.2720 33.6854 34.5603 35.1724 35.4728 36.3240 37.0740 37.7679 38.7799 39.4654 46.1559 46.7589 46.8654 47.0668 47.7873 47.9295 47.9458 47.9484 48.0077 48.0659 48.0934 48.1546 48.2450 48.3096 48.3599 48.3780 48.4221 48.4670 48.5463 48.6365 48.7835 49.0405 49.4649 49.8264 50.1284 51.3535 51.7550 52.7399 52.8427 53.0268 53.6013 53.6659 54.0162 54.3287 54.4961 65.0609 67.5526 67.9995 68.9710 69.1309 69.3584 69.7437 70.1636 72.2507 72.5269 72.9565 73.7704 73.8003 74.2458 74.9973 75.2354 75.3940 78.3818 79.0536 686.4076 688.8010 689.4040 691.8577 693.6961 695.0041 695.5773 695.9813 698.3726 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 -0.896451 0.473213 0.474377 0.507957 0.465063 0.481640 -0.851295 0.483251 -0.911218 0.503485 0.483472 0.505974 -0.908378 0.471161 -0.906966 0.476034 -0.882978 0.478855 -0.930367 0.471044 0.471176 -0.922441 0.461813 0.457538 -0.895809 0.483880 0.481544 0.474424 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 8.8965 0.5268 0.5256 0.4920 0.5349 0.5184 8.8513 0.5167 8.9112 0.4965 0.5165 0.4940 8.9084 0.5288 8.9070 0.5240 8.8830 0.5211 8.9304 0.5290 0.5288 8.9224 0.5382 0.5425 8.8958 0.5161 0.5185 0.5256 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 -0.8965 0.4732 0.4744 0.5080 0.4651 0.4816 -0.8513 0.4833 -0.9112 0.5035 0.4835 0.5060 -0.9084 0.4712 -0.9070 0.4760 -0.8830 0.4789 -0.9304 0.4710 0.4712 -0.9224 0.4618 0.4575 -0.8958 0.4839 0.4815 0.4744 1.6890 0.7621 0.7942 0.7679 0.7687 0.7845 1.7457 0.7510 1.6686 0.7711 0.7509 0.7712 1.6427 0.7977 1.6606 0.8001 1.7167 0.7561 1.6415 0.7982 0.8036 1.6319 0.8060 0.8065 1.7119 0.7526 0.7927 0.7599 1.6890 0.7621 0.7942 0.7679 0.7687 0.7845 1.7457 0.7510 1.6686 0.7711 0.7509 0.7712 1.6427 0.7977 1.6606 0.8001 1.7167 0.7561 1.6415 0.7982 0.8036 1.6319 0.8060 0.8065 1.7119 0.7526 0.7927 0.7599 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7593 0.6522 0.1459 0.1394 0.5220 0.2449 0.7693 0.6579 0.1229 0.7501 0.7500 0.1189 0.1078 0.5120 0.5726 0.2587 0.1954 0.6686 0.1768 0.1282 0.6215 0.7595 0.7547 0.6773 0.6548 0.6967 0.7080 0.1846 0.7491 0.6046 0 1 0 2 0 20 2 16 3 8 3 14 4 12 5 16 5 24 6 7 6 10 6 19 6 22 8 9 8 11 9 18 11 24 12 13 12 15 13 16 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010922249 -686.977519390658 -0.98283 0.22330 -0.75952 -0.42370 0.55564 0.13194 -0.97222 0.06737 -0.90485 1.18871 3.02146 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:-1.6824,-1.5305,.2294;-2.0789,-2.3299,.5894;-.8943,-1.8188,-.2793;1.9504,.8597,.7251;3.2507,-2.9024,.254;.6068,-1.0691,-1.6103;-2.7601,2.3764,.7062;-2.4829,3.298,.6759;1.0944,1.3917,.4718;.2877,1.049,1.0461;-3.6603,2.3912,1.0476;.8576,1.177,-.4893;2.5134,-2.4279,.6505;1.8551,-2.3304,-.0681;3.1746,.1146,1.0579;2.9743,-.8508,.9293;.5775,-1.975,-1.2399;.4933,-2.5687,-1.9932;-.8948,.5879,1.7572;-1.5792,1.2448,1.52;-1.174,-.2346,1.2928;-2.3096,.6652,-1.5156;-2.4908,1.3402,-.8374;-2.3116,-.1685,-1.0162;.3202,.6922,-1.8813;.5927,1.1977,-2.655;-.673,.7531,-1.8241;3.341,.2238,2.0009; 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 621.1082972863 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 2.368e-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 0.008 sec Total time needed 0.014 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:-1.6824,-1.5305,.2294;-2.0789,-2.3299,.5894;-.8943,-1.8188,-.2793;1.9504,.8597,.7251;3.2507,-2.9024,.254;.6068,-1.0691,-1.6103;-2.7601,2.3764,.7062;-2.4829,3.298,.6759;1.0944,1.3917,.4718;.2877,1.049,1.0461;-3.6603,2.3912,1.0476;.8576,1.177,-.4893;2.5134,-2.4279,.6505;1.8551,-2.3304,-.0681;3.1746,.1146,1.0579;2.9743,-.8508,.9293;.5775,-1.975,-1.2399;.4933,-2.5687,-1.9932;-.8948,.5879,1.7572;-1.5792,1.2448,1.52;-1.174,-.2346,1.2928;-2.3096,.6652,-1.5156;-2.4908,1.3402,-.8374;-2.3116,-.1685,-1.0162;.3202,.6922,-1.8813;.5927,1.1977,-2.655;-.673,.7531,-1.8241;3.341,.2238,2.0009; 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 2000 GEPOL Volume 1047.2858 GEPOL Surface-area 829.4583 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04863137 621.10829729 -1308.15692865 -2170.54184993 862.38492127 -0.13580795 -1369.65294394 682.60431257 2.00651083 44.999931942032 44.999931942032 89.999863884065 -45.134391484927 -4.029195839277 -49.163587324203 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 -531.3732 -530.8702 -530.7509 -530.6859 -530.5147 -530.4360 -530.4132 -530.2676 -530.2075 -31.8664 -30.8736 -30.8071 -30.6302 -30.5405 -30.3128 -30.1105 -29.9800 -29.9068 -17.2379 -17.0386 -16.7212 -16.4692 -16.3754 -16.3310 -16.2783 -16.1163 -16.0879 -15.8564 -13.8552 -13.6387 -13.2565 -12.7368 -12.4413 -12.3611 -12.2610 -11.9586 -11.5736 -10.7463 -10.6495 -10.4937 -10.4367 -10.3586 -10.3063 -10.1739 -10.1350 2.6802 3.5363 4.1218 4.4491 4.6841 5.2840 6.0438 6.1346 6.2105 7.2475 7.6106 8.2908 8.4004 8.7047 9.2499 9.3627 9.3991 9.9551 10.5046 20.7725 21.4857 21.5626 22.4867 23.1826 23.4827 23.6217 23.7277 24.0593 24.3083 24.4509 24.8524 25.3475 25.8768 25.9502 26.5507 26.7200 26.8238 27.2261 27.4923 27.8025 28.2845 28.8462 29.1009 29.3549 29.4163 30.4418 30.8306 31.1156 31.4039 31.8106 31.9798 32.2715 32.3577 32.8177 33.1884 33.2683 33.7152 34.5987 35.1514 35.5066 36.3163 37.0779 37.7667 38.7918 39.5318 46.1645 46.7592 46.8614 47.0732 47.7800 47.9192 47.9311 47.9347 48.0039 48.0664 48.0956 48.1574 48.2434 48.3021 48.3585 48.3748 48.4081 48.4633 48.5436 48.6440 48.7835 49.0565 49.4788 49.8105 50.1121 51.3250 51.7597 52.7259 52.8503 53.0238 53.6208 53.6673 54.0285 54.3487 54.4996 65.0617 67.5470 68.0123 69.0046 69.1090 69.3140 69.7373 70.1608 72.2447 72.5210 72.9660 73.7471 73.8171 74.2626 75.0252 75.2379 75.5893 78.3915 79.0878 686.4107 688.8182 689.4158 691.8710 693.6940 695.0443 695.5874 695.9911 698.3809 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 -0.896079 0.473175 0.474100 0.508037 0.465096 0.481542 -0.851086 0.483263 -0.911238 0.503385 0.483402 0.506066 -0.908402 0.471355 -0.907052 0.476026 -0.882970 0.478805 -0.930212 0.471075 0.470975 -0.922011 0.461690 0.457348 -0.895684 0.483880 0.481373 0.474142 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 8.8961 0.5268 0.5259 0.4920 0.5349 0.5185 8.8511 0.5167 8.9112 0.4966 0.5166 0.4939 8.9084 0.5286 8.9071 0.5240 8.8830 0.5212 8.9302 0.5289 0.5290 8.9220 0.5383 0.5427 8.8957 0.5161 0.5186 0.5259 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 -0.8961 0.4732 0.4741 0.5080 0.4651 0.4815 -0.8511 0.4833 -0.9112 0.5034 0.4834 0.5061 -0.9084 0.4714 -0.9071 0.4760 -0.8830 0.4788 -0.9302 0.4711 0.4710 -0.9220 0.4617 0.4573 -0.8957 0.4839 0.4814 0.4741 1.6892 0.7621 0.7945 0.7678 0.7686 0.7845 1.7461 0.7509 1.6687 0.7713 0.7509 0.7710 1.6434 0.7978 1.6602 0.8005 1.7166 0.7562 1.6419 0.7981 0.8037 1.6325 0.8060 0.8066 1.7118 0.7526 0.7929 0.7601 1.6892 0.7621 0.7945 0.7678 0.7686 0.7845 1.7461 0.7509 1.6687 0.7713 0.7509 0.7710 1.6434 0.7978 1.6602 0.8005 1.7166 0.7562 1.6419 0.7981 0.8037 1.6325 0.8060 0.8066 1.7118 0.7526 0.7929 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 0.7593 0.6531 0.1455 0.1387 0.5223 0.2446 0.7692 0.6583 0.1224 0.7501 0.7501 0.1193 0.1076 0.5121 0.5725 0.2588 0.1953 0.6685 0.1778 0.1283 0.6212 0.7599 0.7547 0.6769 0.6555 0.6972 0.7085 0.1846 0.7491 0.6050 0 1 0 2 0 20 2 16 3 8 3 14 4 12 5 16 5 24 6 7 6 10 6 19 6 22 8 9 8 11 9 18 11 24 12 13 12 15 13 16 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010923949 -686.977594532351 -0.99752 0.22034 -0.77718 -0.42695 0.55488 0.12793 -0.98482 0.06637 -0.91845 1.20993 3.07539 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:-1.6827,-1.5267,.2322;-2.0807,-2.3254,.5919;-.8956,-1.8176,-.2756;1.9485,.8567,.727;3.2617,-2.8758,.2262;.6084,-1.0748,-1.6103;-2.7501,2.3749,.7021;-2.4784,3.2983,.6727;1.0936,1.3905,.474;.2879,1.0486,1.0497;-3.6507,2.3887,1.0429;.8552,1.1738,-.4868;2.5202,-2.426,.6464;1.8522,-2.322,-.0625;3.1702,.1097,1.0629;2.9654,-.8524,.9344;.5811,-1.9802,-1.2388;.4897,-2.5721,-1.9928;-.8939,.5904,1.7653;-1.5778,1.2457,1.5202;-1.1735,-.2317,1.3011;-2.3145,.6639,-1.5234;-2.4921,1.3393,-.8448;-2.3169,-.1666,-1.0195;.3191,.6892,-1.8794;.5921,1.1961,-2.6517;-.6742,.7484,-1.8256;3.3335,.213,2.0066; 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 621.1133879359 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 2.363e-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 0.033 sec Total time needed 0.039 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:-1.6827,-1.5267,.2322;-2.0807,-2.3254,.5919;-.8956,-1.8176,-.2756;1.9485,.8567,.727;3.2617,-2.8758,.2262;.6084,-1.0748,-1.6103;-2.7501,2.3749,.7021;-2.4784,3.2983,.6727;1.0936,1.3905,.474;.2879,1.0486,1.0497;-3.6507,2.3887,1.0429;.8552,1.1738,-.4868;2.5202,-2.426,.6464;1.8522,-2.322,-.0625;3.1702,.1097,1.0629;2.9654,-.8524,.9344;.5811,-1.9802,-1.2388;.4897,-2.5721,-1.9928;-.8939,.5904,1.7653;-1.5778,1.2457,1.5202;-1.1735,-.2317,1.3011;-2.3145,.6639,-1.5234;-2.4921,1.3393,-.8448;-2.3169,-.1666,-1.0195;.3191,.6892,-1.8794;.5921,1.1961,-2.6517;-.6742,.7484,-1.8256;3.3335,.213,2.0066; 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 1997 GEPOL Volume 1047.1358 GEPOL Surface-area 829.1976 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04867600 621.11338794 -1308.16206394 -2170.51116693 862.34910299 -0.13629533 -1369.66056428 682.61188828 2.00649972 44.999936128665 44.999936128665 89.999872257329 -45.134966544994 -4.029200398838 -49.164166943831 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 -531.3757 -530.8770 -530.7534 -530.6898 -530.5061 -530.4376 -530.4157 -530.2731 -530.2119 -31.8685 -30.8788 -30.8124 -30.6420 -30.5459 -30.3202 -30.1130 -29.9838 -29.9132 -17.2350 -17.0360 -16.7139 -16.4567 -16.3700 -16.3230 -16.2713 -16.1069 -16.0821 -15.8481 -13.8636 -13.6436 -13.2748 -12.7435 -12.4577 -12.3764 -12.2669 -11.9705 -11.5861 -10.7487 -10.6532 -10.4952 -10.4363 -10.3589 -10.3083 -10.1726 -10.1382 2.6756 3.5360 4.1258 4.4488 4.6848 5.2809 6.0476 6.1305 6.2075 7.2487 7.6071 8.2836 8.4179 8.6886 9.2582 9.3557 9.4225 9.9551 10.5152 20.7684 21.4740 21.5565 22.4855 23.1611 23.4763 23.5970 23.7095 24.0591 24.3135 24.4611 24.8565 25.3296 25.8908 25.9741 26.5833 26.7407 26.8386 27.2486 27.5126 27.8227 28.2848 28.8844 29.1125 29.3608 29.4201 30.4537 30.8214 31.0977 31.3933 31.8480 32.0007 32.2534 32.3586 32.8207 33.2070 33.2687 33.7549 34.5853 35.1279 35.5276 36.2941 37.0656 37.7703 38.7983 39.5642 46.1690 46.7586 46.8580 47.0844 47.7678 47.9043 47.9144 47.9205 47.9988 48.0634 48.0961 48.1529 48.2414 48.2944 48.3538 48.3767 48.3984 48.4561 48.5391 48.6489 48.7853 49.0607 49.4690 49.7940 50.0892 51.3108 51.7605 52.7241 52.8441 53.0224 53.6314 53.6683 54.0287 54.3590 54.4990 65.0575 67.5236 68.0012 69.0333 69.0855 69.2953 69.7186 70.1577 72.2294 72.5270 72.9776 73.7257 73.8588 74.2846 75.0153 75.2103 75.7583 78.3855 79.0958 686.4093 688.8292 689.4364 691.8850 693.6926 695.0851 695.5980 696.0153 698.3913 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 -0.895579 0.473081 0.473694 0.508068 0.465049 0.481418 -0.850767 0.483335 -0.911160 0.503136 0.483373 0.506058 -0.908417 0.471655 -0.907411 0.476160 -0.882841 0.478817 -0.930066 0.471120 0.470667 -0.921516 0.461567 0.457097 -0.895441 0.483871 0.481184 0.473846 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 8.8956 0.5269 0.5263 0.4919 0.5350 0.5186 8.8508 0.5167 8.9112 0.4969 0.5166 0.4939 8.9084 0.5283 8.9074 0.5238 8.8828 0.5212 8.9301 0.5289 0.5293 8.9215 0.5384 0.5429 8.8954 0.5161 0.5188 0.5262 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 -0.8956 0.4731 0.4737 0.5081 0.4650 0.4814 -0.8508 0.4833 -0.9112 0.5031 0.4834 0.5061 -0.9084 0.4717 -0.9074 0.4762 -0.8828 0.4788 -0.9301 0.4711 0.4707 -0.9215 0.4616 0.4571 -0.8954 0.4839 0.4812 0.4738 1.6895 0.7621 0.7948 0.7678 0.7686 0.7845 1.7469 0.7508 1.6689 0.7716 0.7508 0.7710 1.6439 0.7977 1.6595 0.8005 1.7168 0.7562 1.6423 0.7981 0.8039 1.6331 0.8060 0.8067 1.7121 0.7525 0.7932 0.7604 1.6895 0.7621 0.7948 0.7678 0.7686 0.7845 1.7469 0.7508 1.6689 0.7716 0.7508 0.7710 1.6439 0.7977 1.6595 0.8005 1.7168 0.7562 1.6423 0.7981 0.8039 1.6331 0.8060 0.8067 1.7121 0.7525 0.7932 0.7604 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7595 0.6546 0.1448 0.1377 0.5223 0.2446 0.7693 0.6590 0.1219 0.7501 0.7502 0.1200 0.1074 0.5123 0.5723 0.2589 0.1954 0.6677 0.1790 0.1288 0.6202 0.7603 0.7547 0.6763 0.6566 0.6976 0.7093 0.1843 0.7492 0.6056 0 1 0 2 0 20 2 16 3 8 3 14 4 12 5 16 5 24 6 7 6 10 6 19 6 22 8 9 8 11 9 18 11 24 12 13 12 15 13 16 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010926842 -686.977665532591 -1.02225 0.21698 -0.80527 -0.40402 0.55634 0.15232 -0.99778 0.06502 -0.93276 1.24165 3.15603 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:-1.6852,-1.5231,.2359;-2.084,-2.3213,.5959;-.8988,-1.8158,-.2709;1.9464,.8557,.7302;3.2715,-2.8555,.2036;.6094,-1.0798,-1.6089;-2.7419,2.3732,.6976;-2.4724,3.2974,.6691;1.092,1.3899,.4758;.2874,1.0495,1.0535;-3.6425,2.3865,1.0387;.8527,1.1707,-.4844;2.5268,-2.424,.6375;1.8529,-2.32,-.0659;3.1671,.1102,1.0709;2.9665,-.8524,.9315;.5811,-1.9846,-1.2366;.487,-2.5759,-1.9908;-.894,.5934,1.7723;-1.5768,1.2484,1.5218;-1.1734,-.2288,1.3083;-2.318,.6625,-1.5302;-2.4925,1.3388,-.8515;-2.3224,-.1667,-1.0241;.3184,.6857,-1.8773;.5931,1.1939,-2.6482;-.6747,.745,-1.8267;3.3218,.203,2.0174; 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 621.0636467062 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 2.361e-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 0.022 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:-1.6852,-1.5231,.2359;-2.084,-2.3213,.5959;-.8988,-1.8158,-.2709;1.9464,.8557,.7302;3.2715,-2.8555,.2036;.6094,-1.0798,-1.6089;-2.7419,2.3732,.6976;-2.4724,3.2974,.6691;1.092,1.3899,.4758;.2874,1.0495,1.0535;-3.6425,2.3865,1.0387;.8527,1.1707,-.4844;2.5268,-2.424,.6375;1.8529,-2.32,-.0659;3.1671,.1102,1.0709;2.9665,-.8524,.9315;.5811,-1.9846,-1.2366;.487,-2.5759,-1.9908;-.894,.5934,1.7723;-1.5768,1.2484,1.5218;-1.1734,-.2288,1.3083;-2.318,.6625,-1.5302;-2.4925,1.3388,-.8515;-2.3224,-.1667,-1.0241;.3184,.6857,-1.8773;.5931,1.1939,-2.6482;-.6747,.745,-1.8267;3.3218,.203,2.0174; 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 1997 GEPOL Volume 1047.2135 GEPOL Surface-area 829.2922 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04870187 621.06364671 -1308.11234858 -2170.39563178 862.28328320 -0.13658899 -1369.66052235 682.61182048 2.00649986 44.999936736030 44.999936736030 89.999873472060 -45.134685844562 -4.029156998351 -49.163842842913 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 -531.3742 -530.8828 -530.7563 -530.6921 -530.5127 -530.4391 -530.4136 -530.2713 -530.2150 -31.8680 -30.8818 -30.8164 -30.6435 -30.5455 -30.3212 -30.1134 -29.9835 -29.9154 -17.2327 -17.0344 -16.7101 -16.4518 -16.3639 -16.3112 -16.2625 -16.1020 -16.0806 -15.8442 -13.8659 -13.6443 -13.2832 -12.7474 -12.4653 -12.3843 -12.2708 -11.9766 -11.5914 -10.7509 -10.6554 -10.4948 -10.4351 -10.3560 -10.3091 -10.1719 -10.1394 2.6725 3.5357 4.1239 4.4487 4.6826 5.2820 6.0496 6.1273 6.2013 7.2484 7.6060 8.2752 8.4188 8.6756 9.2542 9.3492 9.4301 9.9570 10.5151 20.7613 21.4678 21.5563 22.4822 23.1571 23.4717 23.5888 23.7054 24.0588 24.3148 24.4665 24.8561 25.3091 25.8956 25.9814 26.5951 26.7491 26.8503 27.2598 27.5222 27.8323 28.2792 28.9139 29.1219 29.3555 29.4242 30.4598 30.8066 31.0852 31.3813 31.8580 32.0081 32.2377 32.3611 32.8128 33.2033 33.2649 33.7711 34.5887 35.1225 35.5340 36.2776 37.0523 37.7739 38.8015 39.5882 46.1740 46.7609 46.8561 47.0931 47.7658 47.8964 47.9029 47.9160 47.9957 48.0589 48.0945 48.1510 48.2455 48.2908 48.3502 48.3789 48.3931 48.4563 48.5374 48.6524 48.7854 49.0634 49.4694 49.7854 50.0784 51.2876 51.7565 52.7140 52.8362 53.0175 53.6285 53.6700 54.0174 54.3550 54.4880 65.0516 67.5054 67.9813 69.0273 69.0635 69.2711 69.6990 70.1467 72.2173 72.5259 72.9919 73.7099 73.8665 74.2921 75.0113 75.1903 75.7774 78.3874 79.0996 686.4085 688.8318 689.4381 691.8881 693.6815 695.1080 695.5952 696.0120 698.3981 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 -0.895223 0.473002 0.473413 0.508071 0.464886 0.481405 -0.850516 0.483436 -0.911160 0.502941 0.483419 0.506078 -0.908267 0.471805 -0.907792 0.476163 -0.882713 0.478845 -0.930054 0.471182 0.470394 -0.921211 0.461534 0.456906 -0.895263 0.483886 0.481058 0.473773 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 8.8952 0.5270 0.5266 0.4919 0.5351 0.5186 8.8505 0.5166 8.9112 0.4971 0.5166 0.4939 8.9083 0.5282 8.9078 0.5238 8.8827 0.5212 8.9301 0.5288 0.5296 8.9212 0.5385 0.5431 8.8953 0.5161 0.5189 0.5262 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 -0.8952 0.4730 0.4734 0.5081 0.4649 0.4814 -0.8505 0.4834 -0.9112 0.5029 0.4834 0.5061 -0.9083 0.4718 -0.9078 0.4762 -0.8827 0.4788 -0.9301 0.4712 0.4704 -0.9212 0.4615 0.4569 -0.8953 0.4839 0.4811 0.4738 1.6896 0.7622 0.7951 0.7678 0.7686 0.7844 1.7476 0.7507 1.6688 0.7719 0.7507 0.7709 1.6445 0.7977 1.6591 0.8004 1.7170 0.7562 1.6424 0.7980 0.8040 1.6334 0.8059 0.8067 1.7122 0.7525 0.7934 0.7604 1.6896 0.7622 0.7951 0.7678 0.7686 0.7844 1.7476 0.7507 1.6688 0.7719 0.7507 0.7709 1.6445 0.7977 1.6591 0.8004 1.7170 0.7562 1.6424 0.7980 0.8040 1.6334 0.8059 0.8067 1.7122 0.7525 0.7934 0.7604 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.7596 0.6557 0.1444 0.1368 0.5221 0.2447 0.7694 0.6593 0.1214 0.7501 0.7501 0.1208 0.1074 0.5125 0.5722 0.2590 0.1955 0.6670 0.1799 0.1296 0.6193 0.7604 0.7547 0.6757 0.6573 0.6977 0.7100 0.1840 0.7492 0.6060 0 1 0 2 0 20 2 16 3 8 3 14 4 12 5 16 5 24 6 7 6 10 6 19 6 22 8 9 8 11 9 18 11 24 12 13 12 15 13 16 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010925561 -686.977710845859 -1.03122 0.21315 -0.81806 -0.39725 0.55674 0.15949 -1.00983 0.06359 -0.94624 1.26097 3.20513 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:-1.6928,-1.5154,.2466;-2.0939,-2.3122,.6072;-.9082,-1.8124,-.2589;1.9436,.8581,.741;3.2991,-2.8124,.1477;.6082,-1.0907,-1.604;-2.7254,2.37,.6863;-2.4572,3.2949,.6595;1.0886,1.3889,.48;.2861,1.0523,1.0617;-3.6255,2.3827,1.0291;.8493,1.1622,-.4786;2.5482,-2.4208,.6087;1.8592,-2.3208,-.082;3.159,.1103,1.0901;2.9613,-.8527,.9319;.5774,-1.9943,-1.2301;.4804,-2.586,-1.9837;-.8956,.6011,1.7864;-1.5752,1.2567,1.5258;-1.175,-.2221,1.3247;-2.3245,.6594,-1.5445;-2.4926,1.3382,-.8664;-2.3318,-.1682,-1.0354;.3181,.6776,-1.8719;.5975,1.1886,-2.6395;-.6748,.737,-1.8292;3.2938,.1861,2.0421; 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 620.8910660962 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 2.361e-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 0.009 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:-1.6928,-1.5154,.2466;-2.0939,-2.3122,.6072;-.9082,-1.8124,-.2589;1.9436,.8581,.741;3.2991,-2.8124,.1477;.6082,-1.0907,-1.604;-2.7254,2.37,.6863;-2.4572,3.2949,.6595;1.0886,1.3889,.48;.2861,1.0523,1.0617;-3.6255,2.3827,1.0291;.8493,1.1622,-.4786;2.5482,-2.4208,.6087;1.8592,-2.3208,-.082;3.159,.1103,1.0901;2.9613,-.8527,.9319;.5774,-1.9943,-1.2301;.4804,-2.586,-1.9837;-.8956,.6011,1.7864;-1.5752,1.2567,1.5258;-1.175,-.2221,1.3247;-2.3245,.6594,-1.5445;-2.4926,1.3382,-.8664;-2.3318,-.1682,-1.0354;.3181,.6776,-1.8719;.5975,1.1886,-2.6395;-.6748,.737,-1.8292;3.2938,.1861,2.0421; 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 2002 GEPOL Volume 1047.2971 GEPOL Surface-area 829.3852 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04873297 620.89106610 -1307.93979906 -2170.02714416 862.08734510 -0.13710404 -1369.65528851 682.60655554 2.00650767 44.999939780000 44.999939780000 89.999879559999 -45.133681130039 -4.029056521979 -49.162737652017 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 -531.3706 -530.8931 -530.7619 -530.6972 -530.5188 -530.4422 -530.4077 -530.2743 -530.2196 -31.8650 -30.8873 -30.8235 -30.6423 -30.5413 -30.3207 -30.1106 -29.9790 -29.9160 -17.2284 -17.0312 -16.7070 -16.4509 -16.3551 -16.2928 -16.2425 -16.0950 -16.0771 -15.8410 -13.8655 -13.6419 -13.2940 -12.7534 -12.4734 -12.3955 -12.2757 -11.9836 -11.5979 -10.7545 -10.6586 -10.4944 -10.4307 -10.3494 -10.3096 -10.1691 -10.1407 2.6669 3.5362 4.1186 4.4479 4.6765 5.2821 6.0518 6.1230 6.1889 7.2489 7.6021 8.2574 8.4179 8.6528 9.2458 9.3341 9.4414 9.9645 10.5125 20.7499 21.4558 21.5713 22.4814 23.1554 23.4653 23.5789 23.7031 24.0558 24.3138 24.4778 24.8543 25.2601 25.8968 25.9804 26.6138 26.7559 26.8682 27.2797 27.5398 27.8418 28.2651 28.9562 29.1291 29.3369 29.4368 30.4710 30.7633 31.0655 31.3715 31.8535 32.0290 32.2075 32.3599 32.7994 33.1954 33.2525 33.8058 34.5664 35.1207 35.5342 36.2524 37.0351 37.7849 38.8062 39.6074 46.1868 46.7655 46.8519 47.1116 47.7666 47.8809 47.8957 47.9114 47.9916 48.0477 48.0880 48.1494 48.2520 48.2863 48.3436 48.3834 48.3937 48.4549 48.5342 48.6576 48.7835 49.0652 49.4628 49.7730 50.0633 51.2610 51.7459 52.6974 52.8211 53.0012 53.6245 53.6734 53.9842 54.3374 54.4508 65.0420 67.4658 67.9349 69.0052 69.0381 69.2311 69.6558 70.1231 72.2018 72.5255 73.0133 73.6805 73.8696 74.3108 74.9928 75.1606 75.7941 78.4112 79.1010 686.4072 688.8325 689.4416 691.8732 693.6656 695.1496 695.5792 696.0104 698.4041 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 -0.894611 0.472858 0.472885 0.508085 0.464767 0.481465 -0.850049 0.483679 -0.911343 0.502551 0.483585 0.506216 -0.908311 0.472101 -0.908320 0.476087 -0.882448 0.478934 -0.930195 0.471352 0.469868 -0.920652 0.461531 0.456529 -0.894946 0.483964 0.480814 0.473605 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 8.8946 0.5271 0.5271 0.4919 0.5352 0.5185 8.8500 0.5163 8.9113 0.4974 0.5164 0.4938 8.9083 0.5279 8.9083 0.5239 8.8824 0.5211 8.9302 0.5286 0.5301 8.9207 0.5385 0.5435 8.8949 0.5160 0.5192 0.5264 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 -0.8946 0.4729 0.4729 0.5081 0.4648 0.4815 -0.8500 0.4837 -0.9113 0.5026 0.4836 0.5062 -0.9083 0.4721 -0.9083 0.4761 -0.8824 0.4789 -0.9302 0.4714 0.4699 -0.9207 0.4615 0.4565 -0.8949 0.4840 0.4808 0.4736 1.6898 0.7622 0.7955 0.7677 0.7687 0.7842 1.7490 0.7505 1.6685 0.7725 0.7505 0.7708 1.6451 0.7976 1.6585 0.8003 1.7175 0.7561 1.6424 0.7979 0.8044 1.6339 0.8058 0.8067 1.7124 0.7524 0.7938 0.7606 1.6898 0.7622 0.7955 0.7677 0.7687 0.7842 1.7490 0.7505 1.6685 0.7725 0.7505 0.7708 1.6451 0.7976 1.6585 0.8003 1.7175 0.7561 1.6424 0.7979 0.8044 1.6339 0.8058 0.8067 1.7124 0.7524 0.7938 0.7606 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.7598 0.6579 0.1435 0.1351 0.5216 0.2453 0.7695 0.6598 0.1207 0.7498 0.7500 0.1223 0.1073 0.5130 0.5718 0.2590 0.1957 0.6653 0.1815 0.1313 0.6176 0.7605 0.7547 0.6743 0.6588 0.6978 0.7113 0.1836 0.7492 0.6070 0 1 0 2 0 20 2 16 3 8 3 14 4 12 5 16 5 24 6 7 6 10 6 19 6 22 8 9 8 11 9 18 11 24 12 13 12 15 13 16 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010918723 -686.977778530257 -1.04841 0.20543 -0.84298 -0.38091 0.55878 0.17786 -1.02416 0.06021 -0.96394 1.29284 3.28614 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:-1.6959,-1.5148,.2494;-2.0972,-2.3111,.6109;-.9114,-1.8126,-.256;1.9416,.8542,.7411;3.3029,-2.8148,.1444;.6049,-1.0923,-1.6025;-2.725,2.3702,.6841;-2.4535,3.294,.6569;1.0883,1.3886,.4817;.2853,1.0539,1.0636;-3.6248,2.3841,1.0275;.8472,1.165,-.4769;2.5542,-2.418,.5977;1.8689,-2.3192,-.0962;3.1582,.1117,1.0947;2.9648,-.8522,.9323;.5732,-1.9958,-1.2284;.4792,-2.5888,-1.9812;-.8974,.6027,1.7871;-1.5764,1.259,1.5274;-1.1765,-.221,1.3261;-2.323,.6589,-1.545;-2.4926,1.3378,-.8675;-2.3322,-.1697,-1.0378;.3197,.6762,-1.87;.6005,1.1863,-2.6377;-.6732,.7364,-1.8285;3.2877,.1872,2.0472; 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 620.8948050222 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 2.358e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.020 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.6959,-1.5148,.2494;-2.0972,-2.3111,.6109;-.9114,-1.8126,-.256;1.9416,.8542,.7411;3.3029,-2.8148,.1444;.6049,-1.0923,-1.6025;-2.725,2.3702,.6841;-2.4535,3.294,.6569;1.0883,1.3886,.4817;.2853,1.0539,1.0636;-3.6248,2.3841,1.0275;.8472,1.165,-.4769;2.5542,-2.418,.5977;1.8689,-2.3192,-.0962;3.1582,.1117,1.0947;2.9648,-.8522,.9323;.5732,-1.9958,-1.2284;.4792,-2.5888,-1.9812;-.8974,.6027,1.7871;-1.5764,1.259,1.5274;-1.1765,-.221,1.3261;-2.323,.6589,-1.545;-2.4926,1.3378,-.8675;-2.3322,-.1697,-1.0378;.3197,.6762,-1.87;.6005,1.1863,-2.6377;-.6732,.7364,-1.8285;3.2877,.1872,2.0472; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2003 GEPOL Volume 1047.1719 GEPOL Surface-area 829.2332 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04873989 620.89480502 -1307.94354491 -2170.04167314 862.09812823 -0.13694795 -1369.66293512 682.61419524 2.00649641 44.999937623590 44.999937623590 89.999875247179 -45.134784253062 -4.029171497840 -49.163955750902 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 -531.3693 -530.8928 -530.7639 -530.6973 -530.5113 -530.4411 -530.4001 -530.2687 -530.2146 -31.8654 -30.8871 -30.8249 -30.6459 -30.5400 -30.3185 -30.1140 -29.9841 -29.9188 -17.2295 -17.0317 -16.7110 -16.4586 -16.3583 -16.2982 -16.2481 -16.1004 -16.0925 -15.8453 -13.8607 -13.6396 -13.2912 -12.7529 -12.4669 -12.3914 -12.2743 -11.9821 -11.5943 -10.7546 -10.6577 -10.4947 -10.4309 -10.3471 -10.3085 -10.1746 -10.1398 2.6696 3.5401 4.1236 4.4500 4.6786 5.2970 6.0525 6.1249 6.1876 7.2527 7.6073 8.2597 8.4234 8.6549 9.2480 9.3357 9.4422 9.9680 10.5158 20.7517 21.4659 21.5733 22.4841 23.1654 23.4704 23.5916 23.7140 24.0617 24.3122 24.4725 24.8512 25.2560 25.8957 25.9684 26.6064 26.7579 26.8780 27.2830 27.5357 27.8337 28.2630 28.9515 29.1317 29.3233 29.4423 30.4809 30.7564 31.0691 31.3807 31.8545 32.0323 32.2096 32.3593 32.8005 33.1948 33.2515 33.8044 34.5668 35.1341 35.5203 36.2384 37.0335 37.7799 38.8037 39.5974 46.1842 46.7660 46.8543 47.1199 47.7710 47.8839 47.9004 47.9142 47.9925 48.0424 48.0840 48.1485 48.2521 48.2882 48.3448 48.3837 48.3939 48.4536 48.5347 48.6497 48.7811 49.0616 49.4695 49.7810 50.0712 51.2695 51.7408 52.6994 52.8228 53.0025 53.6138 53.6753 53.9735 54.3284 54.4362 65.0438 67.4785 67.9412 69.0095 69.0815 69.3013 69.6662 70.1202 72.2087 72.5301 73.0270 73.6897 73.8879 74.3061 74.9832 75.1708 75.7854 78.4150 79.1041 686.4092 688.8353 689.4441 691.8713 693.6726 695.1527 695.5790 696.0045 698.4071 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 -0.894624 0.472818 0.472873 0.508059 0.464643 0.481488 -0.850054 0.483713 -0.911432 0.502561 0.483652 0.506134 -0.908663 0.472201 -0.908232 0.476395 -0.882358 0.478947 -0.930277 0.471361 0.469817 -0.920613 0.461579 0.456499 -0.894898 0.483974 0.480890 0.473547 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 8.8946 0.5272 0.5271 0.4919 0.5354 0.5185 8.8501 0.5163 8.9114 0.4974 0.5163 0.4939 8.9087 0.5278 8.9082 0.5236 8.8824 0.5211 8.9303 0.5286 0.5302 8.9206 0.5384 0.5435 8.8949 0.5160 0.5191 0.5265 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 -0.8946 0.4728 0.4729 0.5081 0.4646 0.4815 -0.8501 0.4837 -0.9114 0.5026 0.4837 0.5061 -0.9087 0.4722 -0.9082 0.4764 -0.8824 0.4789 -0.9303 0.4714 0.4698 -0.9206 0.4616 0.4565 -0.8949 0.4840 0.4809 0.4735 1.6898 0.7623 0.7955 0.7677 0.7687 0.7841 1.7490 0.7505 1.6682 0.7725 0.7505 0.7710 1.6443 0.7975 1.6587 0.7998 1.7177 0.7561 1.6422 0.7979 0.8044 1.6338 0.8057 0.8067 1.7126 0.7524 0.7937 0.7606 1.6898 0.7623 0.7955 0.7677 0.7687 0.7841 1.7490 0.7505 1.6682 0.7725 0.7505 0.7710 1.6443 0.7975 1.6587 0.7998 1.7177 0.7561 1.6422 0.7979 0.8044 1.6338 0.8057 0.8067 1.7126 0.7524 0.7937 0.7606 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7599 0.6580 0.1435 0.1350 0.5212 0.2456 0.7695 0.6596 0.1209 0.7498 0.7499 0.1224 0.1074 0.5132 0.5719 0.2589 0.1958 0.6648 0.1811 0.1319 0.6174 0.7605 0.7547 0.6741 0.6588 0.6977 0.7115 0.1835 0.7492 0.6069 0 1 0 2 0 20 2 16 3 8 3 14 4 12 5 16 5 24 6 7 6 10 6 19 6 22 8 9 8 11 9 18 11 24 12 13 12 15 13 16 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010915540 -686.977798903920 -1.04668 0.20450 -0.84218 -0.38840 0.55854 0.17014 -1.02359 0.06001 -0.96358 1.29100 3.28147 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:-1.7027,-1.5119,.2573;-2.1059,-2.3068,.6201;-.919,-1.8126,-.2472;1.9389,.8528,.748;3.3247,-2.7951,.1088;.5996,-1.0981,-1.598;-2.72,2.3712,.6765;-2.4445,3.2937,.649;1.0863,1.3877,.4859;.2829,1.0549,1.0677;-3.6193,2.3867,1.0208;.8458,1.163,-.4724;2.5736,-2.4166,.5732;1.8801,-2.3187,-.1137;3.1521,.1108,1.1074;2.9641,-.853,.935;.5661,-2.0012,-1.2228;.4741,-2.5962,-1.9743;-.9016,.6077,1.7921;-1.5784,1.265,1.5291;-1.1805,-.2171,1.3336;-2.3222,.6572,-1.5498;-2.4914,1.3374,-.8737;-2.3347,-.1715,-1.0432;.3223,.6713,-1.8658;.6065,1.181,-2.6325;-.6705,.7329,-1.828;3.2711,.1813,2.0613; 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 620.7723671768 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 2.354e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.031 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:-1.7027,-1.5119,.2573;-2.1059,-2.3068,.6201;-.919,-1.8126,-.2472;1.9389,.8528,.748;3.3247,-2.7951,.1088;.5996,-1.0981,-1.598;-2.72,2.3712,.6765;-2.4445,3.2937,.649;1.0863,1.3877,.4859;.2829,1.0549,1.0677;-3.6193,2.3867,1.0208;.8458,1.163,-.4724;2.5736,-2.4166,.5732;1.8801,-2.3187,-.1137;3.1521,.1108,1.1074;2.9641,-.853,.935;.5661,-2.0012,-1.2228;.4741,-2.5962,-1.9743;-.9016,.6077,1.7921;-1.5784,1.265,1.5291;-1.1805,-.2171,1.3336;-2.3222,.6572,-1.5498;-2.4914,1.3374,-.8737;-2.3347,-.1715,-1.0432;.3223,.6713,-1.8658;.6065,1.181,-2.6325;-.6705,.7329,-1.828;3.2711,.1813,2.0613; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2008 GEPOL Volume 1047.1180 GEPOL Surface-area 829.2695 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.2s -687.04875404 620.77236718 -1307.82112122 -2169.79563881 861.97451759 -0.13700940 -1369.66194452 682.61319048 2.00649792 44.999936902414 44.999936902414 89.999873804828 -45.134828514910 -4.029194256464 -49.164022771375 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 -531.3651 -530.8937 -530.7656 -530.6991 -530.5107 -530.4419 -530.3941 -530.2612 -530.2141 -31.8641 -30.8887 -30.8260 -30.6445 -30.5378 -30.3179 -30.1094 -29.9812 -29.9172 -17.2290 -17.0300 -16.7145 -16.4694 -16.3585 -16.2999 -16.2529 -16.0981 -16.0948 -15.8517 -13.8546 -13.6376 -13.2842 -12.7527 -12.4627 -12.3895 -12.2724 -11.9794 -11.5918 -10.7550 -10.6575 -10.4943 -10.4296 -10.3444 -10.3071 -10.1707 -10.1399 2.6698 3.5426 4.1240 4.4507 4.6776 5.3003 6.0547 6.1268 6.1837 7.2556 7.6081 8.2571 8.4241 8.6508 9.2487 9.3338 9.4430 9.9741 10.5217 20.7498 21.4691 21.5880 22.4929 23.1733 23.4751 23.5993 23.7223 24.0654 24.3119 24.4693 24.8488 25.2308 25.8931 25.9551 26.6047 26.7538 26.8821 27.2856 27.5378 27.8261 28.2559 28.9492 29.1327 29.3053 29.4518 30.4955 30.7327 31.0687 31.3850 31.8407 32.0430 32.2014 32.3552 32.7964 33.1958 33.2434 33.8186 34.5511 35.1411 35.5157 36.2245 37.0290 37.7851 38.8012 39.5879 46.1868 46.7685 46.8550 47.1323 47.7769 47.8843 47.9056 47.9177 47.9932 48.0350 48.0775 48.1522 48.2488 48.2884 48.3448 48.3864 48.4026 48.4551 48.5347 48.6516 48.7759 49.0628 49.4741 49.7849 50.0719 51.2775 51.7329 52.6992 52.8213 52.9985 53.6113 53.6789 53.9538 54.3149 54.4142 65.0452 67.4677 67.9237 69.0147 69.0867 69.3105 69.6599 70.1130 72.2158 72.5344 73.0420 73.6882 73.8972 74.3011 74.9688 75.1740 75.7868 78.4313 79.1217 686.4103 688.8372 689.4485 691.8566 693.6733 695.1667 695.5721 696.0001 698.4137 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 -0.894527 0.472751 0.472717 0.508133 0.464716 0.481518 -0.849953 0.483848 -0.911563 0.502411 0.483784 0.506108 -0.908763 0.472020 -0.908455 0.476527 -0.882315 0.479004 -0.930510 0.471447 0.469668 -0.920459 0.461697 0.456401 -0.894785 0.484019 0.480908 0.473653 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 8.8945 0.5272 0.5273 0.4919 0.5353 0.5185 8.8500 0.5162 8.9116 0.4976 0.5162 0.4939 8.9088 0.5280 8.9085 0.5235 8.8823 0.5210 8.9305 0.5286 0.5303 8.9205 0.5383 0.5436 8.8948 0.5160 0.5191 0.5263 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 -0.8945 0.4728 0.4727 0.5081 0.4647 0.4815 -0.8500 0.4838 -0.9116 0.5024 0.4838 0.5061 -0.9088 0.4720 -0.9085 0.4765 -0.8823 0.4790 -0.9305 0.4714 0.4697 -0.9205 0.4617 0.4564 -0.8948 0.4840 0.4809 0.4737 1.6896 0.7623 0.7956 0.7675 0.7686 0.7841 1.7495 0.7504 1.6679 0.7727 0.7504 0.7710 1.6442 0.7978 1.6584 0.7997 1.7178 0.7560 1.6418 0.7979 0.8046 1.6339 0.8057 0.8067 1.7129 0.7523 0.7936 0.7605 1.6896 0.7623 0.7956 0.7675 0.7686 0.7841 1.7495 0.7504 1.6679 0.7727 0.7504 0.7710 1.6442 0.7978 1.6584 0.7997 1.7178 0.7560 1.6418 0.7979 0.8046 1.6339 0.8057 0.8067 1.7129 0.7523 0.7936 0.7605 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.7600 0.6587 0.1433 0.1343 0.5206 0.2460 0.7694 0.6595 0.1210 0.7496 0.7497 0.1230 0.1075 0.5135 0.5719 0.2588 0.1958 0.6641 0.1816 0.1329 0.6168 0.7603 0.7546 0.6736 0.6592 0.6975 0.7121 0.1833 0.7491 0.6071 0 1 0 2 0 20 2 16 3 8 3 14 4 12 5 16 5 24 6 7 6 10 6 19 6 22 8 9 8 11 9 18 11 24 12 13 12 15 13 16 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010909133 -686.977834951393 -1.05062 0.20201 -0.84861 -0.37947 0.56012 0.18065 -1.03044 0.05961 -0.97084 1.30204 3.30951 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:-1.7124,-1.5098,.2689;-2.1187,-2.3016,.6349;-.9297,-1.8153,-.234;1.9352,.8501,.76;3.3611,-2.765,.0533;.5901,-1.1063,-1.5914;-2.717,2.3757,.6654;-2.4329,3.2955,.636;1.0836,1.3858,.4929;.2783,1.0569,1.0733;-3.6156,2.3973,1.0108;.8461,1.1579,-.4653;2.6054,-2.4145,.537;1.898,-2.3163,-.137;3.1433,.1088,1.1264;2.9686,-.8535,.9326;.5555,-2.0084,-1.2137;.4656,-2.6067,-1.9629;-.9097,.6146,1.797;-1.5837,1.2727,1.5285;-1.1885,-.2121,1.3422;-2.3189,.6555,-1.554;-2.4884,1.3375,-.88;-2.3363,-.1727,-1.0474;.3264,.664,-1.8597;.6161,1.1712,-2.626;-.6666,.7274,-1.8273;3.2425,.167,2.0838; 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 620.5143264155 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 2.349e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.017 sec 1 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 cpcm smd true smdsolvent "WATER" 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:-1.7124,-1.5098,.2689;-2.1187,-2.3016,.6349;-.9297,-1.8153,-.234;1.9352,.8501,.76;3.3611,-2.765,.0533;.5901,-1.1063,-1.5914;-2.717,2.3757,.6654;-2.4329,3.2955,.636;1.0836,1.3858,.4929;.2783,1.0569,1.0733;-3.6156,2.3973,1.0108;.8461,1.1579,-.4653;2.6054,-2.4145,.537;1.898,-2.3163,-.137;3.1433,.1088,1.1264;2.9686,-.8535,.9326;.5555,-2.0084,-1.2137;.4656,-2.6067,-1.9629;-.9097,.6146,1.797;-1.5837,1.2727,1.5285;-1.1885,-.2121,1.3422;-2.3189,.6555,-1.554;-2.4884,1.3375,-.88;-2.3363,-.1727,-1.0474;.3264,.664,-1.8597;.6161,1.1712,-2.626;-.6666,.7274,-1.8273;3.2425,.167,2.0838; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2003 GEPOL Volume 1047.1244 GEPOL Surface-area 829.5098 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.3s -687.04877854 620.51432642 -1307.56310496 -2169.28400180 861.72089684 -0.13709718 -1369.65654196 682.60776342 2.00650595 44.999936553539 44.999936553539 89.999873107077 -45.134168179768 -4.029149220774 -49.163317400542 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 -531.3607 -530.8942 -530.7658 -530.7003 -530.5137 -530.4412 -530.3880 -530.2708 -530.2144 -31.8603 -30.8897 -30.8250 -30.6394 -30.5344 -30.3165 -30.1018 -29.9760 -29.9125 -17.2258 -17.0282 -16.7178 -16.4823 -16.3587 -16.3006 -16.2587 -16.0985 -16.0889 -15.8592 -13.8479 -13.6353 -13.2699 -12.7529 -12.4564 -12.3863 -12.2680 -11.9775 -11.5899 -10.7541 -10.6576 -10.4926 -10.4284 -10.3412 -10.3048 -10.1691 -10.1411 2.6697 3.5426 4.1169 4.4504 4.6715 5.2883 6.0564 6.1295 6.1802 7.2545 7.6077 8.2558 8.4173 8.6466 9.2508 9.3360 9.4361 9.9764 10.5329 20.7439 21.4726 21.6117 22.5064 23.1834 23.4781 23.6078 23.7285 24.0645 24.3116 24.4619 24.8484 25.1952 25.8924 25.9409 26.6003 26.7342 26.8764 27.2768 27.5389 27.8118 28.2431 28.9463 29.1313 29.2833 29.4594 30.5155 30.6972 31.0771 31.3840 31.8083 32.0480 32.1943 32.3497 32.7864 33.1846 33.2277 33.8290 34.5412 35.1405 35.5140 36.2201 37.0282 37.7887 38.7972 39.5892 46.1887 46.7724 46.8579 47.1453 47.7843 47.8875 47.9101 47.9252 47.9971 48.0259 48.0701 48.1556 48.2415 48.2889 48.3457 48.3894 48.4145 48.4624 48.5356 48.6526 48.7686 49.0661 49.4854 49.7890 50.0743 51.2816 51.7232 52.6957 52.8248 52.9921 53.6158 53.6850 53.9352 54.2941 54.3975 65.0479 67.4534 67.8999 68.9923 69.0832 69.2468 69.6546 70.1070 72.2250 72.5370 73.0499 73.6836 73.9065 74.2713 74.9519 75.1813 75.7987 78.4449 79.1511 686.4092 688.8358 689.4513 691.8278 693.6785 695.1826 695.5617 695.9936 698.4212 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 -0.894473 0.472669 0.472562 0.508284 0.464872 0.481479 -0.849903 0.483964 -0.911836 0.502264 0.483949 0.506044 -0.909009 0.471860 -0.908585 0.476745 -0.882321 0.478983 -0.930728 0.471470 0.469527 -0.920221 0.461885 0.456294 -0.894765 0.484039 0.481047 0.473904 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 8.8945 0.5273 0.5274 0.4917 0.5351 0.5185 8.8499 0.5160 8.9118 0.4977 0.5161 0.4940 8.9090 0.5281 8.9086 0.5233 8.8823 0.5210 8.9307 0.5285 0.5305 8.9202 0.5381 0.5437 8.8948 0.5160 0.5190 0.5261 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 -0.8945 0.4727 0.4726 0.5083 0.4649 0.4815 -0.8499 0.4840 -0.9118 0.5023 0.4839 0.5060 -0.9090 0.4719 -0.9086 0.4767 -0.8823 0.4790 -0.9307 0.4715 0.4695 -0.9202 0.4619 0.4563 -0.8948 0.4840 0.4810 0.4739 1.6893 0.7624 0.7956 0.7671 0.7686 0.7841 1.7498 0.7503 1.6675 0.7730 0.7502 0.7711 1.6438 0.7980 1.6582 0.7996 1.7178 0.7560 1.6415 0.7979 0.8047 1.6341 0.8055 0.8067 1.7129 0.7523 0.7934 0.7603 1.6893 0.7624 0.7956 0.7671 0.7686 0.7841 1.7498 0.7503 1.6675 0.7730 0.7502 0.7711 1.6438 0.7980 1.6582 0.7996 1.7178 0.7560 1.6415 0.7979 0.8047 1.6341 0.8055 0.8067 1.7129 0.7523 0.7934 0.7603 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.7600 0.6595 0.1431 0.1337 0.5195 0.2467 0.7692 0.6592 0.1213 0.7494 0.7495 0.1234 0.1077 0.5139 0.5721 0.2585 0.1957 0.6634 0.1820 0.1338 0.6161 0.7600 0.7546 0.6732 0.6595 0.6972 0.7128 0.1832 0.7491 0.6070 0 1 0 2 0 20 2 16 3 8 3 14 4 12 5 16 5 24 6 7 6 10 6 19 6 22 8 9 8 11 9 18 11 24 12 13 12 15 13 16 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010898924 -686.977882809923 -1.05661 0.19921 -0.85740 -0.36833 0.56159 0.19326 -1.04626 0.06152 -0.98474 1.31992 3.35498 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:-1.7138,-1.5114,.2712;-2.1208,-2.3023,.6381;-.9306,-1.8177,-.2306;1.9353,.8518,.7655;3.3704,-2.7594,.039;.5881,-1.1074,-1.589;-2.7198,2.38,.6629;-2.4336,3.299,.6321;1.0826,1.3848,.495;.276,1.0552,1.0735;-3.6187,2.4045,1.0073;.8487,1.1536,-.4634;2.616,-2.4132,.5277;1.9024,-2.3177,-.1399;3.1413,.1079,1.1296;2.9701,-.8526,.9307;.5543,-2.0095,-1.211;.4615,-2.6076,-1.9601;-.9136,.6156,1.796;-1.587,1.2734,1.5254;-1.1926,-.2115,1.342;-2.3166,.6556,-1.5525;-2.4865,1.3386,-.8794;-2.3343,-.1714,-1.0441;.3275,.6619,-1.8584;.6181,1.1675,-2.6253;-.6654,.7273,-1.8251;3.2386,.1611,2.087; 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 620.4502213422 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 2.347e-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 0.085 sec Total time needed 0.092 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:-1.7138,-1.5114,.2712;-2.1208,-2.3023,.6381;-.9306,-1.8177,-.2306;1.9353,.8518,.7655;3.3704,-2.7594,.039;.5881,-1.1074,-1.589;-2.7198,2.38,.6629;-2.4336,3.299,.6321;1.0826,1.3848,.495;.276,1.0552,1.0735;-3.6187,2.4045,1.0073;.8487,1.1536,-.4634;2.616,-2.4132,.5277;1.9024,-2.3177,-.1399;3.1413,.1079,1.1296;2.9701,-.8526,.9307;.5543,-2.0095,-1.211;.4615,-2.6076,-1.9601;-.9136,.6156,1.796;-1.587,1.2734,1.5254;-1.1926,-.2115,1.342;-2.3166,.6556,-1.5525;-2.4865,1.3386,-.8794;-2.3343,-.1714,-1.0441;.3275,.6619,-1.8584;.6181,1.1675,-2.6253;-.6654,.7273,-1.8251;3.2386,.1611,2.087; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2005 GEPOL Volume 1046.8933 GEPOL Surface-area 829.3657 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04879635 620.45022134 -1307.49901769 -2169.15250173 861.65348403 -0.13703853 -1369.65913141 682.61033506 2.00650219 44.999936483177 44.999936483177 89.999872966353 -45.134574108568 -4.029193775588 -49.163767884156 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 -531.3581 -530.8948 -530.7636 -530.6967 -530.5186 -530.4393 -530.3892 -530.2615 -530.2190 -31.8582 -30.8897 -30.8236 -30.6428 -30.5374 -30.3190 -30.1010 -29.9782 -29.9131 -17.2248 -17.0274 -16.7157 -16.4815 -16.3607 -16.3062 -16.2653 -16.0987 -16.0916 -15.8593 -13.8494 -13.6374 -13.2699 -12.7539 -12.4558 -12.3859 -12.2668 -11.9752 -11.5911 -10.7530 -10.6584 -10.4923 -10.4288 -10.3431 -10.3043 -10.1682 -10.1427 2.6706 3.5426 4.1194 4.4511 4.6723 5.2899 6.0584 6.1302 6.1802 7.2547 7.6092 8.2586 8.4233 8.6475 9.2547 9.3431 9.4400 9.9734 10.5408 20.7390 21.4702 21.6188 22.5070 23.1802 23.4773 23.6101 23.7244 24.0602 24.3154 24.4596 24.8526 25.1928 25.8968 25.9434 26.6003 26.7342 26.8718 27.2731 27.5410 27.8112 28.2464 28.9448 29.1307 29.2844 29.4515 30.5208 30.6928 31.0859 31.3892 31.8014 32.0528 32.1980 32.3511 32.7844 33.1872 33.2331 33.8380 34.5325 35.1320 35.5207 36.2385 37.0360 37.7941 38.7984 39.5885 46.1897 46.7741 46.8585 47.1435 47.7850 47.8907 47.9094 47.9199 47.9977 48.0268 48.0707 48.1553 48.2345 48.2877 48.3462 48.3912 48.4152 48.4600 48.5347 48.6511 48.7665 49.0686 49.4859 49.7890 50.0729 51.2915 51.7262 52.6992 52.8304 52.9908 53.6259 53.6926 53.9439 54.2904 54.4060 65.0480 67.4605 67.9062 69.0051 69.0969 69.2469 69.6614 70.1166 72.2248 72.5370 73.0433 73.6775 73.9071 74.2915 74.9713 75.1833 75.8595 78.4479 79.1656 686.4105 688.8411 689.4573 691.8218 693.6856 695.1908 695.5679 695.9995 698.4230 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 -0.894456 0.472693 0.472551 0.508449 0.464817 0.481438 -0.850017 0.483954 -0.911850 0.502242 0.483962 0.506030 -0.908900 0.471786 -0.908739 0.476856 -0.882367 0.478903 -0.930704 0.471410 0.469590 -0.920227 0.461967 0.456320 -0.894875 0.484027 0.481114 0.474027 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 8.8945 0.5273 0.5274 0.4916 0.5352 0.5186 8.8500 0.5160 8.9118 0.4978 0.5160 0.4940 8.9089 0.5282 8.9087 0.5231 8.8824 0.5211 8.9307 0.5286 0.5304 8.9202 0.5380 0.5437 8.8949 0.5160 0.5189 0.5260 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 -0.8945 0.4727 0.4726 0.5084 0.4648 0.4814 -0.8500 0.4840 -0.9118 0.5022 0.4840 0.5060 -0.9089 0.4718 -0.9087 0.4769 -0.8824 0.4789 -0.9307 0.4714 0.4696 -0.9202 0.4620 0.4563 -0.8949 0.4840 0.4811 0.4740 1.6893 0.7624 0.7956 0.7669 0.7686 0.7842 1.7495 0.7503 1.6676 0.7730 0.7502 0.7710 1.6439 0.7981 1.6580 0.7997 1.7177 0.7561 1.6415 0.7980 0.8047 1.6342 0.8054 0.8067 1.7127 0.7523 0.7933 0.7602 1.6893 0.7624 0.7956 0.7669 0.7686 0.7842 1.7495 0.7503 1.6676 0.7730 0.7502 0.7710 1.6439 0.7981 1.6580 0.7997 1.7177 0.7561 1.6415 0.7980 0.8047 1.6342 0.8054 0.8067 1.7127 0.7523 0.7933 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 0.7600 0.6595 0.1432 0.1337 0.5194 0.2466 0.7692 0.6590 0.1216 0.7494 0.7495 0.1232 0.1077 0.5140 0.5722 0.2585 0.1955 0.6635 0.1821 0.1337 0.6162 0.7599 0.7547 0.6734 0.6594 0.6971 0.7128 0.1834 0.7491 0.6067 0 1 0 2 0 20 2 16 3 8 3 14 4 12 5 16 5 24 6 7 6 10 6 19 6 22 8 9 8 11 9 18 11 24 12 13 12 15 13 16 14 15 14 27 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010897352 -686.977902613998 -1.06061 0.19941 -0.86119 -0.36784 0.56120 0.19335 -1.04773 0.06348 -0.98426 1.32204 3.36037 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:-1.7138,-1.5114,.2712;-2.1208,-2.3023,.6381;-.9306,-1.8177,-.2306;1.9353,.8518,.7655;3.3704,-2.7594,.039;.5881,-1.1074,-1.589;-2.7198,2.38,.6629;-2.4336,3.299,.6321;1.0826,1.3848,.495;.276,1.0552,1.0735;-3.6187,2.4045,1.0073;.8487,1.1536,-.4634;2.616,-2.4132,.5277;1.9024,-2.3177,-.1399;3.1413,.1079,1.1296;2.9701,-.8526,.9307;.5543,-2.0095,-1.211;.4615,-2.6076,-1.9601;-.9136,.6156,1.796;-1.587,1.2734,1.5254;-1.1926,-.2115,1.342;-2.3166,.6556,-1.5525;-2.4865,1.3386,-.8794;-2.3343,-.1714,-1.0441;.3275,.6619,-1.8584;.6181,1.1675,-2.6253;-.6654,.7273,-1.8251;3.2386,.1611,2.087; 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 620.4502213422 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 2.347e-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 0.011 sec Total time needed 0.018 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:-1.7138,-1.5114,.2712;-2.1208,-2.3023,.6381;-.9306,-1.8177,-.2306;1.9353,.8518,.7655;3.3704,-2.7594,.039;.5881,-1.1074,-1.589;-2.7198,2.38,.6629;-2.4336,3.299,.6321;1.0826,1.3848,.495;.276,1.0552,1.0735;-3.6187,2.4045,1.0073;.8487,1.1536,-.4634;2.616,-2.4132,.5277;1.9024,-2.3177,-.1399;3.1413,.1079,1.1296;2.9701,-.8526,.9307;.5543,-2.0095,-1.211;.4615,-2.6076,-1.9601;-.9136,.6156,1.796;-1.587,1.2734,1.5254;-1.1926,-.2115,1.342;-2.3166,.6556,-1.5525;-2.4865,1.3386,-.8794;-2.3343,-.1714,-1.0441;.3275,.6619,-1.8584;.6181,1.1675,-2.6253;-.6654,.7273,-1.8251;3.2386,.1611,2.087; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM O H 1.5200 1.2000 Solvent: WATER Soln 1.3328 Soln25 1.3323 Sola 0.0000 Solb 0.0000 Solg 0.0000 Solc 0.0000 Solh 0.0000 Calculating surface done! ( 0.0s) GEPOL surface points 2005 GEPOL Volume 1046.8933 GEPOL Surface-area 829.3657 Calculating surface distance matrix done! ( 0.0s) Performing Cholesky decomposition & store done! ( 0.2s) Overall time for CPCM initialization 0.3s -687.04878465 620.45022134 -1307.49900599 -2169.15178360 861.65277761 -0.13703752 -1369.65831965 682.60953500 2.00650335 44.999936483057 44.999936483057 89.999872966114 -45.134552149788 -4.029193046220 -49.163745196009 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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46.8581 47.1438 47.7851 47.8909 47.9101 47.9212 47.9979 48.0270 48.0711 48.1554 48.2362 48.2879 48.3463 48.3913 48.4154 48.4600 48.5346 48.6516 48.7667 49.0689 49.4870 49.7890 50.0727 51.2921 51.7263 52.6992 52.8306 52.9909 53.6269 53.6926 53.9439 54.2904 54.4063 65.0483 67.4606 67.9064 69.0062 69.0970 69.2477 69.6615 70.1166 72.2251 72.5369 73.0432 73.6776 73.9072 74.2917 74.9713 75.1833 75.8615 78.4477 79.1657 686.4107 688.8418 689.4584 691.8220 693.6867 695.1911 695.5679 696.0023 698.4223 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 -0.894466 0.472700 0.472554 0.508441 0.464814 0.481448 -0.850004 0.483949 -0.911905 0.502255 0.483952 0.506032 -0.908935 0.471802 -0.908598 0.476861 -0.882398 0.478906 -0.930699 0.471398 0.469599 -0.920209 0.461966 0.456311 -0.894876 0.484030 0.481113 0.473961 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 8.8945 0.5273 0.5274 0.4916 0.5352 0.5186 8.8500 0.5161 8.9119 0.4977 0.5160 0.4940 8.9089 0.5282 8.9086 0.5231 8.8824 0.5211 8.9307 0.5286 0.5304 8.9202 0.5380 0.5437 8.8949 0.5160 0.5189 0.5260 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 -0.8945 0.4727 0.4726 0.5084 0.4648 0.4814 -0.8500 0.4839 -0.9119 0.5023 0.4840 0.5060 -0.9089 0.4718 -0.9086 0.4769 -0.8824 0.4789 -0.9307 0.4714 0.4696 -0.9202 0.4620 0.4563 -0.8949 0.4840 0.4811 0.4740 1.6893 0.7624 0.7956 0.7669 0.7686 0.7842 1.7495 0.7503 1.6675 0.7729 0.7503 0.7710 1.6438 0.7981 1.6582 0.7997 1.7177 0.7561 1.6415 0.7980 0.8047 1.6342 0.8055 0.8067 1.7127 0.7523 0.7933 0.7602 1.6893 0.7624 0.7956 0.7669 0.7686 0.7842 1.7495 0.7503 1.6675 0.7729 0.7503 0.7710 1.6438 0.7981 1.6582 0.7997 1.7177 0.7561 1.6415 0.7980 0.8047 1.6342 0.8055 0.8067 1.7127 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