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:.4855,-1.2723,-.2814;1.5993,-1.0504,-1.0845;-.6754,-1.2335,-1.0631;.5748,-2.5051,.3531;.4509,-.2115,.772;.5279,.763,.4096;-.4027,-.2523,1.414;3.3273,1.5503,-1.0117;-2.5714,2.5311,1.5799;-1.549,-.2836,2.2051;-2.0069,-1.1219,1.9629;.5718,2.1316,-.1114;-.2158,2.1652,-.6833;-2.117,.4503,1.8572;1.3583,2.1791,-.7086;2.8102,2.1352,-1.6042;2.5949,1.5778,-2.3587;-2.9774,1.7509,1.1893;-2.6738,1.7597,.2602;-1.8998,1.6896,-1.3761;-1.742,.7603,-1.5775;-2.3487,2.0465,-2.1494;4.0821,.4186,.1592;3.8837,-.4175,-.2756;3.4402,.4554,.8769;-2.6822,-2.6358,1.4048;-2.9307,-2.4244,.499;-1.895,-3.1807,1.3065; 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 924.6925360641 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 1.927e-02 Time for diagonalization 0.013 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 0.025 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:.4855,-1.2723,-.2814;1.5993,-1.0504,-1.0845;-.6754,-1.2335,-1.0631;.5748,-2.5051,.3531;.4509,-.2115,.772;.5279,.763,.4096;-.4027,-.2523,1.414;3.3273,1.5503,-1.0117;-2.5714,2.5311,1.5799;-1.549,-.2836,2.2051;-2.0069,-1.1219,1.9629;.5718,2.1316,-.1114;-.2158,2.1652,-.6833;-2.117,.4503,1.8572;1.3583,2.1791,-.7086;2.8102,2.1352,-1.6042;2.5949,1.5778,-2.3587;-2.9774,1.7509,1.1893;-2.6738,1.7597,.2602;-1.8998,1.6896,-1.3761;-1.742,.7603,-1.5775;-2.3487,2.0465,-2.1494;4.0821,.4186,.1592;3.8837,-.4175,-.2756;3.4402,.4554,.8769;-2.6822,-2.6358,1.4048;-2.9307,-2.4244,.499;-1.895,-3.1807,1.3065; 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 2008 GEPOL Volume 1287.5057 GEPOL Surface-area 971.3597 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30505682 924.69253606 -1858.99759289 -3137.22426202 1278.22666913 -0.08137956 -1862.84172202 928.53666520 2.00621235 55.999951792666 55.999951792666 111.999903585331 -59.252807632488 -5.078756322706 -64.331563955194 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 -681.5988 -681.5838 -681.5318 -530.8641 -530.8191 -530.6019 -530.5246 -530.3009 -530.2823 -530.2617 -530.2075 -192.1238 -35.6088 -34.3056 -34.2610 -31.2304 -30.7751 -30.6491 -30.5689 -30.3643 -30.1869 -29.9160 -29.7586 -17.5131 -17.0667 -16.5849 -16.2385 -16.2062 -16.1358 -16.0859 -16.0008 -15.9088 -15.8369 -15.2192 -14.9367 -13.4693 -13.3287 -12.9681 -12.8731 -12.7263 -12.6303 -12.5337 -12.3775 -12.2767 -12.0859 -11.8060 -11.7879 -11.4679 -11.2492 -10.5940 -10.3938 -10.3101 -10.2366 -10.1224 -10.1121 -10.0438 2.8030 3.4067 3.7200 4.6920 4.8924 5.6715 5.8322 6.0894 6.5471 6.7302 7.2874 8.0160 8.0980 8.1940 8.5536 8.8391 9.4599 9.6963 10.3871 10.8428 11.7538 13.2103 13.8304 14.9920 21.6988 21.8266 22.5726 23.1801 23.3277 23.5760 23.9430 24.1417 24.5456 24.8440 25.3702 25.7531 25.8021 26.4639 26.4918 26.7608 27.0801 27.4869 27.6124 27.8011 28.0375 28.5102 29.0687 29.2519 29.6864 29.7554 30.1383 30.5372 30.7820 31.1232 31.2791 31.5073 32.0823 32.3443 32.5742 32.8419 33.1382 33.2671 33.4195 33.6147 33.8648 34.0387 34.8287 35.2614 35.7516 35.9774 36.4148 36.4938 37.1404 37.2829 37.4791 37.9597 38.1980 39.0395 40.0245 41.3644 42.3033 45.1695 46.0876 46.4191 46.9857 47.4376 47.5741 47.8193 47.8378 47.9226 48.0723 48.1221 48.1588 48.2738 48.3329 48.3679 48.4626 48.5916 48.6018 48.6375 48.7535 48.7972 48.9886 49.0666 49.1347 49.2038 49.3930 50.0723 51.0310 51.9092 52.4279 52.6320 52.7133 53.2812 54.1278 54.4615 55.1654 55.5051 57.5133 60.8971 64.9680 65.0407 65.3600 67.0518 67.7391 68.0078 68.2460 69.4919 69.8654 70.6333 71.7746 72.4157 72.5427 72.7120 73.9495 74.1350 75.1058 75.8655 77.4691 81.1016 83.0386 88.2179 89.0585 89.1190 270.3819 687.1655 687.7612 688.8479 691.9424 693.3031 695.2524 697.2101 699.5905 890.7139 891.4938 899.4365 -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 0.692769 -0.398268 -0.406457 -0.396400 -0.827523 0.518792 0.523898 0.460944 0.464438 -0.943963 0.471420 -0.933713 0.467427 0.470026 0.469091 -0.905104 0.461638 -0.902682 0.467066 -0.859565 0.476634 0.483714 -0.871978 0.468854 0.470143 -0.866047 0.472248 0.472599 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 4.3072 9.3983 9.4065 9.3964 8.8275 0.4812 0.4761 0.5391 0.5356 8.9440 0.5286 8.9337 0.5326 0.5300 0.5309 8.9051 0.5384 8.9027 0.5329 8.8596 0.5234 0.5163 8.8720 0.5311 0.5299 8.8660 0.5278 0.5274 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 0.6928 -0.3983 -0.4065 -0.3964 -0.8275 0.5188 0.5239 0.4609 0.4644 -0.9440 0.4714 -0.9337 0.4674 0.4700 0.4691 -0.9051 0.4616 -0.9027 0.4671 -0.8596 0.4766 0.4837 -0.8720 0.4689 0.4701 -0.8660 0.4722 0.4726 3.6843 1.0024 0.9959 1.0017 1.7986 0.7515 0.7416 0.8113 0.7683 1.6248 0.8029 1.6338 0.7990 0.8075 0.8094 1.6450 0.7725 1.6494 0.8022 1.7344 0.7693 0.7518 1.6805 0.7722 0.7661 1.6924 0.7633 0.7655 3.6843 1.0024 0.9959 1.0017 1.7986 0.7515 0.7416 0.8113 0.7683 1.6248 0.8029 1.6338 0.7990 0.8075 0.8094 1.6450 0.7725 1.6494 0.8022 1.7344 0.7693 0.7518 1.6805 0.7722 0.7661 1.6924 0.7633 0.7655 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9461 0.9198 0.9589 0.7733 0.4968 0.4619 0.2489 0.2754 0.6704 0.1411 0.7698 0.6508 0.6333 0.1506 0.6888 0.6351 0.1073 0.1718 0.1720 0.7708 0.6793 0.1217 0.7307 0.7503 0.7548 0.7608 0.7597 0.7551 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 17 18 18 19 19 20 19 21 22 23 22 24 25 26 25 27 -0.011224449 -934.226959629654 -5.90403 4.08750 -1.81654 14.63854 -13.52984 1.10870 2.87391 -4.79963 -1.92572 2.87009 7.29519 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:.4845,-1.274,-.2824;1.5999,-1.0524,-1.084;-.6767,-1.2322,-1.0651;.5711,-2.5091,.349;.4506,-.2147,.7721;.5287,.7596,.4104;-.4031,-.2533,1.4138;3.3294,1.5546,-1.0136;-2.5759,2.5297,1.5819;-1.5498,-.2823,2.2064;-2.0091,-1.1195,1.9642;.5742,2.1302,-.1097;-.2136,2.1631,-.6816;-2.1183,.4514,1.8593;1.3604,2.1782,-.7082;2.8097,2.1367,-1.6069;2.5926,1.5759,-2.3585;-2.9808,1.7506,1.1874;-2.6728,1.7616,.2603;-1.8979,1.6864,-1.3742;-1.7454,.7566,-1.5775;-2.3422,2.0483,-2.1481;4.0836,.4225,.1556;3.8831,-.4156,-.2746;3.4475,.4618,.8782;-2.6848,-2.6336,1.4038;-2.9286,-2.4244,.4958;-1.8973,-3.1801,1.3104; 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 924.5012856945 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 1.930e-02 Time for diagonalization 0.013 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:.4845,-1.274,-.2824;1.5999,-1.0524,-1.084;-.6767,-1.2322,-1.0651;.5711,-2.5091,.349;.4506,-.2147,.7721;.5287,.7596,.4104;-.4031,-.2533,1.4138;3.3294,1.5546,-1.0136;-2.5759,2.5297,1.5819;-1.5498,-.2823,2.2064;-2.0091,-1.1195,1.9642;.5742,2.1302,-.1097;-.2136,2.1631,-.6816;-2.1183,.4514,1.8593;1.3604,2.1782,-.7082;2.8097,2.1367,-1.6069;2.5926,1.5759,-2.3585;-2.9808,1.7506,1.1874;-2.6728,1.7616,.2603;-1.8979,1.6864,-1.3742;-1.7454,.7566,-1.5775;-2.3422,2.0483,-2.1481;4.0836,.4225,.1556;3.8831,-.4156,-.2746;3.4475,.4618,.8782;-2.6848,-2.6336,1.4038;-2.9286,-2.4244,.4958;-1.8973,-3.1801,1.3104; 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 2009 GEPOL Volume 1287.6381 GEPOL Surface-area 971.4794 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.4s) Overall time for CPCM initialization 0.4s -934.30505381 924.50128569 -1858.80633950 -3136.84659471 1278.04025521 -0.08132643 -1862.83370334 928.52864953 2.00622103 55.999954441956 55.999954441956 111.999908883913 -59.251931962260 -5.078635106117 -64.330567068377 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 -681.5968 -681.5877 -681.5319 -530.8775 -530.8153 -530.5988 -530.5253 -530.2949 -530.2891 -530.2588 -530.2029 -192.1308 -35.6047 -34.3054 -34.2563 -31.2364 -30.7724 -30.6436 -30.5673 -30.3609 -30.1857 -29.9142 -29.7603 -17.5183 -17.0695 -16.5767 -16.2348 -16.2019 -16.1279 -16.0883 -15.9998 -15.9069 -15.8355 -15.2176 -14.9338 -13.4677 -13.3266 -12.9685 -12.8718 -12.7272 -12.6295 -12.5326 -12.3782 -12.2747 -12.0854 -11.8066 -11.7896 -11.4683 -11.2527 -10.5923 -10.3922 -10.3101 -10.2367 -10.1220 -10.1134 -10.0416 2.8035 3.4052 3.7196 4.6910 4.8925 5.6710 5.8313 6.0901 6.5395 6.7301 7.2854 8.0123 8.0886 8.1932 8.5547 8.8326 9.4570 9.6907 10.3750 10.8302 11.7513 13.1912 13.8234 14.9743 21.7007 21.8302 22.5735 23.1769 23.3273 23.5805 23.9453 24.1362 24.5523 24.8437 25.3744 25.7471 25.8010 26.4668 26.4862 26.7566 27.0789 27.4893 27.6139 27.8022 28.0424 28.5129 29.0740 29.2595 29.6896 29.7597 30.1398 30.5385 30.7812 31.1268 31.2847 31.4968 32.0737 32.3402 32.5710 32.8408 33.1354 33.2645 33.4138 33.6142 33.8462 34.0414 34.8296 35.2588 35.7510 35.9739 36.4139 36.4925 37.1361 37.2739 37.4800 37.9576 38.1966 39.0339 40.0262 41.3588 42.2942 45.1584 46.0700 46.4170 46.9817 47.4377 47.5740 47.8207 47.8383 47.9241 48.0685 48.1196 48.1559 48.2778 48.3396 48.3653 48.4615 48.5866 48.6017 48.6384 48.7513 48.7922 48.9806 49.0629 49.1221 49.1993 49.3883 50.0645 51.0253 51.8987 52.4163 52.6338 52.7043 53.2748 54.1123 54.4628 55.1714 55.4967 57.4985 60.8955 64.9614 65.0257 65.3625 67.0321 67.7137 68.0294 68.2380 69.4734 69.8515 70.6271 71.7468 72.4250 72.5211 72.7022 73.9537 74.1635 75.1025 75.8405 77.4356 81.0692 83.0274 88.1877 89.0298 89.1105 270.3617 687.1646 687.7602 688.8439 691.9405 693.3080 695.2481 697.1963 699.5717 890.6926 891.4790 899.4111 -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 0.693698 -0.398421 -0.407082 -0.396629 -0.827071 0.518826 0.523962 0.461062 0.464393 -0.943787 0.471318 -0.933758 0.467302 0.469903 0.468911 -0.905092 0.461612 -0.902772 0.467049 -0.859522 0.476628 0.483671 -0.871997 0.468909 0.470172 -0.866009 0.472196 0.472528 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 4.3063 9.3984 9.4071 9.3966 8.8271 0.4812 0.4760 0.5389 0.5356 8.9438 0.5287 8.9338 0.5327 0.5301 0.5311 8.9051 0.5384 8.9028 0.5330 8.8595 0.5234 0.5163 8.8720 0.5311 0.5298 8.8660 0.5278 0.5275 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 0.6937 -0.3984 -0.4071 -0.3966 -0.8271 0.5188 0.5240 0.4611 0.4644 -0.9438 0.4713 -0.9338 0.4673 0.4699 0.4689 -0.9051 0.4616 -0.9028 0.4670 -0.8595 0.4766 0.4837 -0.8720 0.4689 0.4702 -0.8660 0.4722 0.4725 3.6830 1.0022 0.9952 1.0015 1.7993 0.7516 0.7416 0.8111 0.7683 1.6250 0.8030 1.6337 0.7991 0.8076 0.8096 1.6451 0.7726 1.6493 0.8022 1.7344 0.7694 0.7519 1.6805 0.7721 0.7660 1.6924 0.7633 0.7656 3.6830 1.0022 0.9952 1.0015 1.7993 0.7516 0.7416 0.8111 0.7683 1.6250 0.8030 1.6337 0.7991 0.8076 0.8096 1.6451 0.7726 1.6493 0.8022 1.7344 0.7694 0.7519 1.6805 0.7721 0.7660 1.6924 0.7633 0.7656 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9458 0.9188 0.9587 0.7738 0.4970 0.4621 0.2488 0.2751 0.6703 0.1411 0.7699 0.6511 0.6337 0.1505 0.6889 0.6350 0.1073 0.1717 0.1722 0.7708 0.6793 0.1218 0.7305 0.7504 0.7547 0.7609 0.7597 0.7551 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 17 18 18 19 19 20 19 21 22 23 22 24 25 26 25 27 -0.011219653 -934.226965840428 -5.88606 4.08438 -1.80168 14.65446 -13.54379 1.11067 2.89954 -4.80461 -1.90507 2.84762 7.23807 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:.4845,-1.274,-.2824;1.5999,-1.0524,-1.084;-.6767,-1.2322,-1.0651;.5711,-2.5091,.349;.4506,-.2147,.7721;.5287,.7596,.4104;-.4031,-.2533,1.4138;3.3294,1.5546,-1.0136;-2.5759,2.5297,1.5819;-1.5498,-.2823,2.2064;-2.0091,-1.1195,1.9642;.5742,2.1302,-.1097;-.2136,2.1631,-.6816;-2.1183,.4514,1.8593;1.3604,2.1782,-.7082;2.8097,2.1367,-1.6069;2.5926,1.5759,-2.3585;-2.9808,1.7506,1.1874;-2.6728,1.7616,.2603;-1.8979,1.6864,-1.3742;-1.7454,.7566,-1.5775;-2.3422,2.0483,-2.1481;4.0836,.4225,.1556;3.8831,-.4156,-.2746;3.4475,.4618,.8782;-2.6848,-2.6336,1.4038;-2.9286,-2.4244,.4958;-1.8973,-3.1801,1.3104; 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 924.5012856945 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 1.930e-02 Time for diagonalization 0.013 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 0.025 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:.4845,-1.274,-.2824;1.5999,-1.0524,-1.084;-.6767,-1.2322,-1.0651;.5711,-2.5091,.349;.4506,-.2147,.7721;.5287,.7596,.4104;-.4031,-.2533,1.4138;3.3294,1.5546,-1.0136;-2.5759,2.5297,1.5819;-1.5498,-.2823,2.2064;-2.0091,-1.1195,1.9642;.5742,2.1302,-.1097;-.2136,2.1631,-.6816;-2.1183,.4514,1.8593;1.3604,2.1782,-.7082;2.8097,2.1367,-1.6069;2.5926,1.5759,-2.3585;-2.9808,1.7506,1.1874;-2.6728,1.7616,.2603;-1.8979,1.6864,-1.3742;-1.7454,.7566,-1.5775;-2.3422,2.0483,-2.1481;4.0836,.4225,.1556;3.8831,-.4156,-.2746;3.4475,.4618,.8782;-2.6848,-2.6336,1.4038;-2.9286,-2.4244,.4958;-1.8973,-3.1801,1.3104; 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 2009 GEPOL Volume 1287.6381 GEPOL Surface-area 971.4794 Calculating surface distance matrix done! ( 0.1s) Performing Cholesky decomposition & store done! ( 0.3s) Overall time for CPCM initialization 0.4s -934.30507411 924.50128569 -1858.80635981 -3136.84784331 1278.04148350 -0.08132633 -1862.83510173 928.53002762 2.00621956 55.999954443418 55.999954443418 111.999908886836 -59.251968825542 -5.078636639453 -64.330605464995 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 -681.5989 -681.5884 -681.5335 -530.8736 -530.8166 -530.6040 -530.5243 -530.2990 -530.2872 -530.2595 -530.2051 -192.1326 -35.6056 -34.3061 -34.2572 -31.2360 -30.7729 -30.6449 -30.5677 -30.3615 -30.1861 -29.9147 -29.7605 -17.5185 -17.0692 -16.5772 -16.2350 -16.2026 -16.1287 -16.0883 -15.9999 -15.9075 -15.8359 -15.2182 -14.9344 -13.4682 -13.3270 -12.9690 -12.8725 -12.7275 -12.6304 -12.5330 -12.3789 -12.2752 -12.0858 -11.8072 -11.7899 -11.4690 -11.2527 -10.5928 -10.3936 -10.3101 -10.2373 -10.1223 -10.1133 -10.0424 2.8032 3.4049 3.7191 4.6909 4.8923 5.6709 5.8309 6.0896 6.5395 6.7298 7.2851 8.0120 8.0882 8.1930 8.5545 8.8323 9.4565 9.6907 10.3749 10.8301 11.7508 13.1904 13.8227 14.9733 21.7006 21.8301 22.5732 23.1768 23.3270 23.5804 23.9451 24.1361 24.5522 24.8433 25.3739 25.7469 25.8007 26.4667 26.4854 26.7563 27.0786 27.4891 27.6136 27.8018 28.0421 28.5125 29.0737 29.2593 29.6895 29.7592 30.1395 30.5384 30.7802 31.1263 31.2845 31.4965 32.0734 32.3400 32.5705 32.8405 33.1350 33.2642 33.4135 33.6138 33.8458 34.0411 34.8293 35.2585 35.7505 35.9735 36.4136 36.4922 37.1357 37.2738 37.4796 37.9573 38.1961 39.0337 40.0260 41.3587 42.2942 45.1580 46.0694 46.4165 46.9813 47.4373 47.5736 47.8206 47.8377 47.9238 48.0683 48.1193 48.1555 48.2773 48.3383 48.3650 48.4616 48.5863 48.6011 48.6381 48.7509 48.7916 48.9803 49.0626 49.1219 49.1989 49.3880 50.0643 51.0250 51.8986 52.4159 52.6335 52.7041 53.2743 54.1121 54.4623 55.1711 55.4963 57.4981 60.8951 64.9615 65.0244 65.3621 67.0312 67.7129 68.0293 68.2373 69.4725 69.8508 70.6263 71.7470 72.4251 72.5197 72.7019 73.9531 74.1634 75.1018 75.8408 77.4357 81.0693 83.0272 88.1868 89.0289 89.1096 270.3602 687.1639 687.7585 688.8417 691.9394 693.3070 695.2473 697.1959 699.5737 890.6910 891.4781 899.4098 -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 0.693655 -0.398411 -0.407098 -0.396628 -0.826958 0.518820 0.523934 0.461081 0.464390 -0.943745 0.471317 -0.933833 0.467325 0.469890 0.468923 -0.905114 0.461618 -0.902779 0.467058 -0.859533 0.476633 0.483676 -0.871984 0.468895 0.470178 -0.866080 0.472217 0.472552 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 4.3063 9.3984 9.4071 9.3966 8.8270 0.4812 0.4761 0.5389 0.5356 8.9437 0.5287 8.9338 0.5327 0.5301 0.5311 8.9051 0.5384 8.9028 0.5329 8.8595 0.5234 0.5163 8.8720 0.5311 0.5298 8.8661 0.5278 0.5274 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 0.6937 -0.3984 -0.4071 -0.3966 -0.8270 0.5188 0.5239 0.4611 0.4644 -0.9437 0.4713 -0.9338 0.4673 0.4699 0.4689 -0.9051 0.4616 -0.9028 0.4671 -0.8595 0.4766 0.4837 -0.8720 0.4689 0.4702 -0.8661 0.4722 0.4726 3.6831 1.0022 0.9951 1.0015 1.7994 0.7516 0.7417 0.8111 0.7683 1.6251 0.8029 1.6336 0.7991 0.8077 0.8096 1.6451 0.7726 1.6493 0.8022 1.7344 0.7694 0.7519 1.6805 0.7721 0.7660 1.6923 0.7633 0.7656 3.6831 1.0022 0.9951 1.0015 1.7994 0.7516 0.7417 0.8111 0.7683 1.6251 0.8029 1.6336 0.7991 0.8077 0.8096 1.6451 0.7726 1.6493 0.8022 1.7344 0.7694 0.7519 1.6805 0.7721 0.7660 1.6923 0.7633 0.7656 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9458 0.9187 0.9587 0.7738 0.4971 0.4622 0.2488 0.2751 0.6703 0.1411 0.7699 0.6512 0.6337 0.1504 0.6889 0.6350 0.1073 0.1717 0.1722 0.7708 0.6793 0.1218 0.7305 0.7504 0.7547 0.7609 0.7597 0.7551 0 1 0 2 0 3 0 4 4 5 4 6 5 11 6 9 7 15 7 22 8 17 9 10 9 13 10 25 11 12 11 14 12 19 13 17 14 15 15 16 17 18 18 19 19 20 19 21 22 23 22 24 25 26 25 27 -0.011219653 -934.226986146704 -5.88606 4.08448 -1.80159 14.65446 -13.54372 1.11073 2.89954 -4.80452 -1.90498 2.84752 7.23783