Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.1119,-1.7789,.8988;1.3824,-2.3369,.7877;-.3997,-1.5144,-.3725;-.7465,-2.6259,1.5818;.2499,-.5156,1.7005;.9957,.158,1.3748;-.6226,.017,1.8525;-.1452,2.7916,-.4021;-2.3035,1.1813,-.9044;-1.8476,.8365,2.0361;-2.3189,.794,1.1621;1.9692,1.1004,.9349;1.4281,1.898,.7037;-2.4252,.395,2.668;2.2929,.7408,.0847;.3288,3.1452,.3813;-.3008,3.0416,1.103;-2.9749,.7055,-.3656;-2.871,-.2201,-.6085;-1.0282,2.03,-1.7083;-.4794,1.3844,-2.2231;-1.3656,2.6623,-2.3513;.4308,.2515,-3.0552;-.0629,-.5671,-2.9421;1.2452,.1179,-2.5317;2.6547,-.1567,-1.4454;2.6178,-1.0812,-1.1744;3.5381,-.0395,-1.8124; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 942.7535854199 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 1.972e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.1119,-1.7789,.8988;1.3824,-2.3369,.7877;-.3997,-1.5144,-.3725;-.7465,-2.6259,1.5818;.2499,-.5156,1.7005;.9957,.158,1.3748;-.6226,.017,1.8525;-.1452,2.7916,-.4021;-2.3035,1.1813,-.9044;-1.8476,.8365,2.0361;-2.3189,.794,1.1621;1.9692,1.1004,.9349;1.4281,1.898,.7037;-2.4252,.395,2.668;2.2929,.7408,.0847;.3288,3.1452,.3813;-.3008,3.0416,1.103;-2.9749,.7055,-.3656;-2.871,-.2201,-.6085;-1.0282,2.03,-1.7083;-.4794,1.3844,-2.2231;-1.3656,2.6623,-2.3513;.4308,.2515,-3.0552;-.0629,-.5671,-2.9421;1.2452,.1179,-2.5317;2.6547,-.1567,-1.4454;2.6178,-1.0812,-1.1744;3.5381,-.0395,-1.8124; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1992 GEPOL Volume 1276.4959 GEPOL Surface-area 955.6157 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31383130 942.75358542 -1877.06741672 -3173.85929374 1296.79187701 -0.07955353 -1862.84807968 928.53424838 2.00622442 56.000085238502 56.000085238502 112.000170477003 -59.256459804894 -5.083627077096 -64.340086881991 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5322 -681.5098 -681.4968 -530.9595 -530.9512 -530.5014 -530.4564 -530.2928 -530.2861 -530.1934 -530.1676 -192.1110 -35.5741 -34.2779 -34.2119 -31.2960 -30.9169 -30.6332 -30.4917 -30.2626 -30.0218 -29.9324 -29.7386 -17.5503 -17.1552 -16.5497 -16.2879 -16.2325 -16.1831 -16.0711 -16.0234 -15.9188 -15.8790 -15.1831 -14.9251 -13.5577 -13.3802 -13.1390 -12.8716 -12.7876 -12.6327 -12.3806 -12.3135 -12.1536 -12.0190 -11.8423 -11.5567 -11.4149 -11.2057 -10.6554 -10.4059 -10.2949 -10.1806 -10.1592 -10.0764 -10.0206 2.6894 3.4822 4.1929 4.5057 5.2799 5.4655 5.7787 6.1867 6.8533 7.5247 7.7543 7.9447 7.9977 8.4341 8.6958 9.1996 9.6191 9.9530 10.3263 10.6142 11.5190 13.0428 13.8743 15.0442 21.6469 22.2618 22.6413 22.9738 23.4911 23.5911 24.0777 24.4609 24.6751 24.9721 25.2220 25.3364 25.5513 26.1393 26.3877 26.6661 27.3951 27.5230 27.8132 28.1597 28.3149 28.8984 29.1838 29.9212 30.3530 30.5768 30.6472 31.1328 31.3383 31.5544 31.6703 31.8932 32.2939 32.3582 32.5117 32.8902 33.1585 33.4142 33.6773 33.8743 33.9728 34.3554 34.8170 35.0046 35.3329 35.7515 35.8978 36.5393 36.6664 37.2301 37.4248 37.6251 37.9279 38.7016 39.2496 41.1439 42.2433 45.0858 46.1950 46.4253 46.8075 47.5916 47.6409 47.8776 47.9638 48.0245 48.0534 48.1717 48.2169 48.2537 48.3051 48.3436 48.4622 48.5859 48.6145 48.6689 48.7337 48.7524 48.9370 49.1116 49.1794 49.3324 49.9128 50.9888 51.1767 52.0699 52.4833 52.5933 53.0292 53.4286 53.9191 54.1070 54.8729 55.3370 57.3078 60.5056 64.8062 66.7390 67.3753 67.9565 68.3562 68.6398 69.2825 69.4883 69.8453 69.9223 71.2819 72.7180 74.0901 74.3876 74.7732 75.3927 75.6067 76.1065 77.1945 80.8145 82.7141 87.9750 89.0237 89.0807 270.3062 687.1906 688.1435 691.4698 693.5872 694.3406 696.0539 696.7293 699.1166 890.6786 891.3708 899.3891 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.696196 -0.403466 -0.404270 -0.393890 -0.825271 0.522950 0.523624 0.468282 0.470323 -0.907704 0.476358 -0.939555 0.469731 0.474126 0.471935 -0.910466 0.457567 -0.912151 0.461495 -0.896213 0.478231 0.473386 -0.904270 0.462615 0.469460 -0.849436 0.483614 0.486802 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3038 9.4035 9.4043 9.3939 8.8253 0.4770 0.4764 0.5317 0.5297 8.9077 0.5236 8.9396 0.5303 0.5259 0.5281 8.9105 0.5424 8.9122 0.5385 8.8962 0.5218 0.5266 8.9043 0.5374 0.5305 8.8494 0.5164 0.5132 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6962 -0.4035 -0.4043 -0.3939 -0.8253 0.5230 0.5236 0.4683 0.4703 -0.9077 0.4764 -0.9396 0.4697 0.4741 0.4719 -0.9105 0.4576 -0.9122 0.4615 -0.8962 0.4782 0.4734 -0.9043 0.4626 0.4695 -0.8494 0.4836 0.4868 3.6795 0.9915 0.9979 1.0047 1.8017 0.7454 0.7468 0.8036 0.8016 1.6640 0.8000 1.6307 0.8081 0.7606 0.7978 1.6399 0.7794 1.6405 0.7754 1.7023 0.7967 0.7601 1.6497 0.7739 0.7998 1.7564 0.7551 0.7481 3.6795 0.9915 0.9979 1.0047 1.8017 0.7454 0.7468 0.8036 0.8016 1.6640 0.8000 1.6307 0.8081 0.7606 0.7978 1.6399 0.7794 1.6405 0.7754 1.7023 0.7967 0.7601 1.6497 0.7739 0.7998 1.7564 0.7551 0.7481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9419 0.9420 0.9729 0.7627 0.4723 0.5091 0.2676 0.2304 0.6644 0.1380 0.6566 0.1442 0.6173 0.7590 0.1802 0.6321 0.6726 0.1743 0.1230 0.7690 0.7669 0.6188 0.7587 0.1750 0.7665 0.6770 0.1220 0.7373 0.7467 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 14 25 15 16 17 18 19 20 19 21 20 22 22 23 22 24 24 25 25 26 25 27 -0.011545992 -934.232415804674 -1.11467 1.17117 0.05649 20.48670 -19.06088 1.42582 -9.12678 6.70403 -2.42274 2.81174 7.14687 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.1118,-1.7797,.8945;1.3821,-2.338,.7843;-.3992,-1.5136,-.377;-.7472,-2.6286,1.5758;.2491,-.5188,1.6982;.9946,.1557,1.3739;-.6231,.014,1.8504;-.1453,2.7916,-.4022;-2.3067,1.1819,-.9021;-1.8459,.8378,2.0362;-2.3196,.7984,1.1631;1.9676,1.1002,.9361;1.4263,1.8979,.7044;-2.4261,.3998,2.6686;2.2923,.741,.0858;.3307,3.1477,.3789;-.2977,3.0488,1.102;-2.9772,.7058,-.3624;-2.8704,-.2196,-.6048;-1.0285,2.0268,-1.7074;-.4793,1.3809,-2.2218;-1.3652,2.6585,-2.3514;.4307,.2492,-3.0545;-.0624,-.5693,-2.9374;1.2454,.117,-2.5312;2.6551,-.1562,-1.4432;2.6244,-1.0808,-1.1718;3.537,-.0339,-1.812; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 942.7870795181 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 1.971e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.017 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.1118,-1.7797,.8945;1.3821,-2.338,.7843;-.3992,-1.5136,-.377;-.7472,-2.6286,1.5758;.2491,-.5188,1.6982;.9946,.1557,1.3739;-.6231,.014,1.8504;-.1453,2.7916,-.4022;-2.3067,1.1819,-.9021;-1.8459,.8378,2.0362;-2.3196,.7984,1.1631;1.9676,1.1002,.9361;1.4263,1.8979,.7044;-2.4261,.3998,2.6686;2.2923,.741,.0858;.3307,3.1477,.3789;-.2977,3.0488,1.102;-2.9772,.7058,-.3624;-2.8704,-.2196,-.6048;-1.0285,2.0268,-1.7074;-.4793,1.3809,-2.2218;-1.3652,2.6585,-2.3514;.4307,.2492,-3.0545;-.0624,-.5693,-2.9374;1.2454,.117,-2.5312;2.6551,-.1562,-1.4432;2.6244,-1.0808,-1.1718;3.537,-.0339,-1.812; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1990 GEPOL Volume 1276.4693 GEPOL Surface-area 955.3063 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31386605 942.78707952 -1877.10094557 -3173.92798336 1296.82703779 -0.07955966 -1862.84620982 928.53234377 2.00622652 56.000084295664 56.000084295664 112.000168591328 -59.256150437141 -5.083600011039 -64.339750448180 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5316 -681.5155 -681.4926 -530.9640 -530.9595 -530.4926 -530.4565 -530.2895 -530.2879 -530.1998 -530.1693 -192.1108 -35.5718 -34.2740 -34.2124 -31.2991 -30.9194 -30.6332 -30.4887 -30.2646 -30.0217 -29.9326 -29.7390 -17.5556 -17.1561 -16.5498 -16.2784 -16.2292 -16.1789 -16.0683 -16.0202 -15.9197 -15.8801 -15.1830 -14.9217 -13.5582 -13.3835 -13.1400 -12.8734 -12.7871 -12.6336 -12.3812 -12.3133 -12.1547 -12.0204 -11.8403 -11.5592 -11.4149 -11.2084 -10.6576 -10.4049 -10.2942 -10.1799 -10.1588 -10.0771 -10.0221 2.6892 3.4827 4.1936 4.5044 5.2802 5.4638 5.7803 6.1846 6.8532 7.5264 7.7525 7.9470 7.9931 8.4296 8.6929 9.1968 9.6145 9.9502 10.3197 10.6124 11.5308 13.0437 13.8682 15.0385 21.6540 22.2571 22.6396 22.9707 23.4844 23.5907 24.0787 24.4616 24.6746 24.9711 25.2212 25.3347 25.5495 26.1409 26.3919 26.6716 27.4055 27.5235 27.8129 28.1615 28.3237 28.8980 29.1828 29.9196 30.3513 30.5757 30.6448 31.1297 31.3326 31.5540 31.6666 31.8902 32.2927 32.3585 32.5085 32.8904 33.1573 33.4197 33.6735 33.8756 33.9639 34.3493 34.8126 35.0087 35.3363 35.7589 35.8923 36.5373 36.6718 37.2461 37.4348 37.6332 37.9294 38.7044 39.2560 41.1469 42.2414 45.0848 46.1854 46.4312 46.8077 47.5906 47.6414 47.8740 47.9624 48.0230 48.0524 48.1690 48.2169 48.2535 48.3064 48.3426 48.4606 48.5861 48.6133 48.6682 48.7328 48.7528 48.9360 49.1113 49.1704 49.3330 49.9133 50.9781 51.1777 52.0707 52.4837 52.5911 53.0261 53.4272 53.9157 54.1043 54.8750 55.3365 57.3033 60.5324 64.8050 66.7366 67.3676 67.9511 68.3546 68.6305 69.2839 69.4859 69.8385 69.9216 71.2809 72.7201 74.0769 74.3920 74.7621 75.3770 75.5981 76.1134 77.1828 80.8043 82.7232 87.9675 89.0243 89.0702 270.3107 687.1885 688.1396 691.4621 693.5798 694.3409 696.0505 696.7327 699.1111 890.6701 891.3670 899.3816 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.696214 -0.403356 -0.404394 -0.394338 -0.824736 0.522997 0.523693 0.468326 0.470324 -0.907796 0.476275 -0.939612 0.469712 0.474055 0.471920 -0.910433 0.457580 -0.912046 0.461515 -0.896280 0.478172 0.473344 -0.904173 0.462593 0.469443 -0.849445 0.483674 0.486772 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3038 9.4034 9.4044 9.3943 8.8247 0.4770 0.4763 0.5317 0.5297 8.9078 0.5237 8.9396 0.5303 0.5259 0.5281 8.9104 0.5424 8.9120 0.5385 8.8963 0.5218 0.5267 8.9042 0.5374 0.5306 8.8494 0.5163 0.5132 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6962 -0.4034 -0.4044 -0.3943 -0.8247 0.5230 0.5237 0.4683 0.4703 -0.9078 0.4763 -0.9396 0.4697 0.4741 0.4719 -0.9104 0.4576 -0.9120 0.4615 -0.8963 0.4782 0.4733 -0.9042 0.4626 0.4694 -0.8494 0.4837 0.4868 3.6795 0.9916 0.9978 1.0040 1.8024 0.7454 0.7468 0.8035 0.8016 1.6638 0.8000 1.6306 0.8081 0.7606 0.7978 1.6400 0.7793 1.6408 0.7753 1.7021 0.7967 0.7602 1.6500 0.7740 0.7997 1.7564 0.7550 0.7481 3.6795 0.9916 0.9978 1.0040 1.8024 0.7454 0.7468 0.8035 0.8016 1.6638 0.8000 1.6306 0.8081 0.7606 0.7978 1.6400 0.7793 1.6408 0.7753 1.7021 0.7967 0.7602 1.6500 0.7740 0.7997 1.7564 0.7550 0.7481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9421 0.9416 0.9723 0.7634 0.4723 0.5092 0.2676 0.2304 0.6644 0.1379 0.6567 0.1441 0.6172 0.7591 0.1804 0.6321 0.6725 0.1743 0.1231 0.7690 0.7669 0.6187 0.7588 0.1752 0.7665 0.6771 0.1219 0.7372 0.7468 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 19 8 17 8 19 9 10 9 13 10 17 11 12 11 14 12 15 14 25 15 16 17 18 19 20 19 21 20 22 22 23 22 24 24 25 25 26 25 27 -0.011546298 -934.232431857045 -1.11125 1.17172 0.06046 20.50458 -19.06404 1.44055 -9.08372 6.67215 -2.41157 2.80972 7.14174 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 4 3 4 4 3 4 4 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.1118,-1.7797,.8945;1.3821,-2.338,.7843;-.3992,-1.5136,-.377;-.7472,-2.6286,1.5758;.2491,-.5188,1.6982;.9946,.1557,1.3739;-.6231,.014,1.8504;-.1453,2.7916,-.4022;-2.3067,1.1819,-.9021;-1.8459,.8378,2.0362;-2.3196,.7984,1.1631;1.9676,1.1002,.9361;1.4263,1.8979,.7044;-2.4261,.3998,2.6686;2.2923,.741,.0858;.3307,3.1477,.3789;-.2977,3.0488,1.102;-2.9772,.7058,-.3624;-2.8704,-.2196,-.6048;-1.0285,2.0268,-1.7074;-.4793,1.3809,-2.2218;-1.3652,2.6585,-2.3514;.4307,.2492,-3.0545;-.0624,-.5693,-2.9374;1.2454,.117,-2.5312;2.6551,-.1562,-1.4432;2.6244,-1.0808,-1.1718;3.537,-.0339,-1.812; 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 764 RIJ-ON(X) (HFX calculated with O(N)) on functions 764 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 112 Dim 212 ENuc 942.7870795181 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 1.971e-02 Time for diagonalization 0.014 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 0.026 sec 0 1 pbeh-3c DEFGRID2 loosescf smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 cpcm smd true smdsolvent "WATER" 195.8014096 AuxInfo=1/0/N:1,2,3,4,5;16;18;10;12;20;23;26/E:(2,3,4);;;;;;;/CRV:1.4,5.3;;;;;;;/rA:28nB4FFFO3HHHHOHOHHHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;s10;;s12;s10;s12;s8;s16;s9;s18;;s20;s20;;s23;s23;;s26;s26;/rC:.1118,-1.7797,.8945;1.3821,-2.338,.7843;-.3992,-1.5136,-.377;-.7472,-2.6286,1.5758;.2491,-.5188,1.6982;.9946,.1557,1.3739;-.6231,.014,1.8504;-.1453,2.7916,-.4022;-2.3067,1.1819,-.9021;-1.8459,.8378,2.0362;-2.3196,.7984,1.1631;1.9676,1.1002,.9361;1.4263,1.8979,.7044;-2.4261,.3998,2.6686;2.2923,.741,.0858;.3307,3.1477,.3789;-.2977,3.0488,1.102;-2.9772,.7058,-.3624;-2.8704,-.2196,-.6048;-1.0285,2.0268,-1.7074;-.4793,1.3809,-2.2218;-1.3652,2.6585,-2.3514;.4307,.2492,-3.0545;-.0624,-.5693,-2.9374;1.2454,.117,-2.5312;2.6551,-.1562,-1.4432;2.6244,-1.0808,-1.1718;3.537,-.0339,-1.812; Epsilon 78.3550 Refrac 1.3328 Rsolv 1.3000 Surface type GAUSSIAN VDW Epsilon function type CPCM B F O H 1.9200 1.7300 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 1990 GEPOL Volume 1276.4693 GEPOL Surface-area 955.3063 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.31390882 942.78707952 -1877.10098833 -3173.92782125 1296.82683292 -0.07954824 -1862.84689358 928.53298476 2.00622587 56.000084339234 56.000084339234 112.000168678467 -59.256092561371 -5.083596734888 -64.339689296259 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.5325 -681.5117 -681.4981 -530.9565 -530.9525 -530.5063 -530.4584 -530.2979 -530.2891 -530.1957 -530.1686 -192.1113 -35.5722 -34.2752 -34.2119 -31.2988 -30.9175 -30.6336 -30.4908 -30.2650 -30.0225 -29.9332 -29.7397 -17.5553 -17.1558 -16.5483 -16.2815 -16.2295 -16.1804 -16.0685 -16.0195 -15.9196 -15.8800 -15.1830 -14.9223 -13.5593 -13.3829 -13.1407 -12.8736 -12.7877 -12.6337 -12.3818 -12.3142 -12.1552 -12.0207 -11.8414 -11.5597 -11.4151 -11.2076 -10.6559 -10.4073 -10.2946 -10.1813 -10.1598 -10.0768 -10.0225 2.6892 3.4827 4.1933 4.5042 5.2801 5.4632 5.7810 6.1846 6.8531 7.5259 7.7525 7.9468 7.9930 8.4296 8.6925 9.1962 9.6137 9.9499 10.3189 10.6121 11.5312 13.0437 13.8678 15.0381 21.6535 22.2569 22.6395 22.9702 23.4842 23.5905 24.0784 24.4617 24.6741 24.9704 25.2204 25.3344 25.5495 26.1405 26.3919 26.6717 27.4053 27.5231 27.8127 28.1610 28.3236 28.8979 29.1828 29.9193 30.3512 30.5763 30.6452 31.1303 31.3323 31.5538 31.6661 31.8897 32.2923 32.3581 32.5081 32.8903 33.1570 33.4187 33.6729 33.8749 33.9639 34.3490 34.8124 35.0084 35.3362 35.7589 35.8923 36.5370 36.6716 37.2461 37.4342 37.6328 37.9296 38.7036 39.2557 41.1471 42.2415 45.0847 46.1854 46.4309 46.8075 47.5902 47.6419 47.8736 47.9636 48.0230 48.0523 48.1690 48.2157 48.2523 48.3060 48.3418 48.4598 48.5856 48.6124 48.6679 48.7321 48.7530 48.9357 49.1112 49.1702 49.3321 49.9115 50.9781 51.1769 52.0706 52.4836 52.5908 53.0254 53.4270 53.9157 54.1041 54.8748 55.3356 57.3035 60.5331 64.8065 66.7363 67.3675 67.9509 68.3545 68.6303 69.2835 69.4853 69.8366 69.9213 71.2795 72.7215 74.0767 74.3917 74.7618 75.3759 75.5966 76.1131 77.1821 80.8040 82.7237 87.9674 89.0239 89.0697 270.3103 687.1899 688.1404 691.4591 693.5809 694.3401 696.0501 696.7268 699.1125 890.6714 891.3638 899.3814 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 0.696184 -0.403321 -0.404429 -0.394467 -0.824514 0.522999 0.523672 0.468274 0.470312 -0.907887 0.476309 -0.939675 0.469686 0.474066 0.471951 -0.910379 0.457612 -0.911992 0.461505 -0.896282 0.478161 0.473326 -0.904160 0.462590 0.469441 -0.849382 0.483633 0.486769 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 B F F F O H H H H O H O H H H O H O H O H H O H H O H H 4.3038 9.4033 9.4044 9.3945 8.8245 0.4770 0.4763 0.5317 0.5297 8.9079 0.5237 8.9397 0.5303 0.5259 0.5280 8.9104 0.5424 8.9120 0.5385 8.8963 0.5218 0.5267 8.9042 0.5374 0.5306 8.8494 0.5164 0.5132 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.6962 -0.4033 -0.4044 -0.3945 -0.8245 0.5230 0.5237 0.4683 0.4703 -0.9079 0.4763 -0.9397 0.4697 0.4741 0.4720 -0.9104 0.4576 -0.9120 0.4615 -0.8963 0.4782 0.4733 -0.9042 0.4626 0.4694 -0.8494 0.4836 0.4868 3.6796 0.9917 0.9978 1.0038 1.8027 0.7454 0.7468 0.8036 0.8016 1.6637 0.8000 1.6306 0.8081 0.7606 0.7978 1.6401 0.7793 1.6409 0.7754 1.7021 0.7967 0.7602 1.6500 0.7740 0.7997 1.7564 0.7551 0.7481 3.6796 0.9917 0.9978 1.0038 1.8027 0.7454 0.7468 0.8036 0.8016 1.6637 0.8000 1.6306 0.8081 0.7606 0.7978 1.6401 0.7793 1.6409 0.7754 1.7021 0.7967 0.7602 1.6500 0.7740 0.7997 1.7564 0.7551 0.7481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9421 0.9416 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