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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1254,-1.6424,-.8357;.2773,-1.3205,.5377;.8322,-2.7701,-1.1379;-1.2446,-1.7831,-1.1028;.6322,-.52,-1.6849;1.651,-.4931,-1.7748;.2966,.4604,-1.481;-1.34,2.2532,3.4062;3.7444,2.3792,-.3028;.5172,1.6174,1.9692;.0583,1.8016,-1.0828;.5402,1.8492,-.2372;-2.0657,-.6373,2.4764;-1.3379,-1.2034,2.1999;-.8791,2.0269,-.8499;-2.6675,-.6311,1.7111;3.7093,1.5143,.111;2.9572,1.5475,.7267;-1.1567,1.8391,2.5608;-1.5125,.9132,2.6121;1.256,1.2986,1.4103;1.0802,.358,1.2809;3.1607,-.3568,-1.7422;3.4353,.3047,-1.0631;3.5729,-1.1914,-1.5084;-3.3162,-.4134,-.018;-4.1572,-.7691,-.3131;-2.626,-.898,-.5047;-2.3654,2.2942,-.0931;-2.8595,1.4626,-.1438;-2.1132,2.3763,.8376; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1088.3599224358 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.913e-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 0.025 sec Total time needed 0.041 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1254,-1.6424,-.8357;.2773,-1.3205,.5377;.8322,-2.7701,-1.1379;-1.2446,-1.7831,-1.1028;.6322,-.52,-1.6849;1.651,-.4931,-1.7748;.2966,.4604,-1.481;-1.34,2.2532,3.4062;3.7444,2.3792,-.3028;.5172,1.6174,1.9692;.0583,1.8016,-1.0828;.5402,1.8492,-.2372;-2.0657,-.6373,2.4764;-1.3379,-1.2034,2.1999;-.8791,2.0269,-.8499;-2.6675,-.6311,1.7111;3.7093,1.5143,.111;2.9572,1.5475,.7267;-1.1567,1.8391,2.5608;-1.5125,.9132,2.6121;1.256,1.2986,1.4103;1.0802,.358,1.2809;3.1607,-.3568,-1.7422;3.4353,.3047,-1.0631;3.5729,-1.1914,-1.5084;-3.3162,-.4134,-.018;-4.1572,-.7691,-.3131;-2.626,-.898,-.5047;-2.3654,2.2942,-.0931;-2.8595,1.4626,-.1438;-2.1132,2.3763,.8376; -1010.55889293 1088.35992244 -2098.91881536 -3569.07458012 1470.15576476 -2014.98488848 1004.42599555 2.00610587 61.000140627917 61.000140627917 122.000281255834 -64.261391077926 -5.530795781631 -69.792186859557 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9518 -681.9312 -681.3495 -531.3511 -531.1393 -530.9637 -530.8578 -530.7672 -530.7579 -530.7537 -530.4529 -530.2664 -192.3537 -35.7728 -34.5718 -34.3325 -31.5540 -31.3649 -31.1271 -30.9345 -30.8201 -30.5278 -30.4679 -30.3792 -30.0050 -17.9469 -17.4505 -17.2702 -17.0553 -16.8841 -16.7443 -16.5981 -16.5029 -16.3132 -16.1848 -15.9845 -15.4582 -15.0131 -13.9642 -13.6542 -13.5575 -13.3005 -13.1252 -12.9856 -12.6988 -12.5935 -12.4479 -12.3193 -12.0612 -11.9666 -11.6981 -11.5779 -11.3826 -11.0736 -10.7932 -10.7281 -10.5702 -10.5523 -10.4566 -10.2897 -10.0207 2.0327 2.8409 3.2660 3.9921 4.0666 4.5873 5.1120 5.8530 6.5342 6.7308 7.1481 7.3248 7.4514 7.7123 7.9858 8.6396 8.7733 8.9192 9.0487 9.1484 10.0778 10.7284 11.7237 12.7238 14.0968 14.9971 21.3761 21.6426 21.8806 22.4524 22.8790 23.1237 23.5815 23.8678 23.9844 24.3651 24.5808 24.8633 25.1131 25.3121 25.7487 26.0649 26.3588 26.7185 26.8529 26.9114 27.1327 27.6949 28.0720 28.3605 28.6437 28.8614 29.2858 29.8463 30.1753 30.4735 30.5476 30.8339 31.0232 31.3315 31.4954 31.7927 31.9870 32.5528 32.7078 32.7470 33.0375 33.2413 33.3496 33.8278 34.1446 34.4128 35.0164 35.3065 35.3619 36.0698 36.4180 36.5188 37.1253 37.3926 37.6723 38.0701 38.2309 39.6569 40.4281 41.3991 41.9794 42.2045 45.0683 45.7808 46.0221 46.7705 46.9511 47.3969 47.4812 47.5597 47.7007 47.7992 47.8621 47.8924 47.9365 48.0378 48.0773 48.1953 48.2472 48.2973 48.4299 48.4943 48.5847 48.6953 48.7831 48.8208 48.9731 49.0691 49.2758 49.9520 50.1531 51.1066 51.4017 51.7169 52.0372 52.7128 52.9440 53.0553 53.1847 53.9057 54.2185 54.9517 54.9694 56.2239 60.6101 66.2133 66.5161 66.7074 67.0377 67.3020 67.5478 68.5547 68.8692 69.2166 69.4586 69.7159 69.8853 72.4204 73.0110 73.4251 74.0552 74.4252 74.7853 75.2202 75.4061 76.4668 80.6173 82.4102 87.8721 88.9284 89.5093 270.4285 686.7966 688.7236 690.6592 691.3540 693.0316 693.7876 694.6195 695.8417 698.4279 889.9531 891.3627 899.0904 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.742186 -0.416587 -0.349142 -0.391803 -0.802398 0.520833 0.514427 0.433881 0.431192 0.467240 -0.905628 0.437447 -0.868215 0.443545 0.467599 0.454696 -0.857594 0.464742 -0.886652 0.462463 -0.903794 0.450626 -0.871055 0.465556 0.442037 -0.873474 0.442943 0.479278 -0.875827 0.444826 0.436655 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 B F F F 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 4.2578 9.4166 9.3491 9.3918 8.8024 0.4792 0.4856 0.5661 0.5688 0.5328 8.9056 0.5626 8.8682 0.5565 0.5324 0.5453 8.8576 0.5353 8.8867 0.5375 8.9038 0.5494 8.8711 0.5344 0.5580 8.8735 0.5571 0.5207 8.8758 0.5552 0.5633 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7422 -0.4166 -0.3491 -0.3918 -0.8024 0.5208 0.5144 0.4339 0.4312 0.4672 -0.9056 0.4374 -0.8682 0.4435 0.4676 0.4547 -0.8576 0.4647 -0.8867 0.4625 -0.9038 0.4506 -0.8711 0.4656 0.4420 -0.8735 0.4429 0.4793 -0.8758 0.4448 0.4367 3.5941 0.9927 1.0639 1.0234 1.8309 0.7500 0.7547 0.7943 0.7950 0.8062 1.6633 0.8309 1.6840 0.8001 0.8114 0.8109 1.6840 0.7979 1.6734 0.8117 1.6718 0.8055 1.6850 0.8085 0.7875 1.6949 0.7871 0.7859 1.6736 0.8156 0.8213 3.5941 0.9927 1.0639 1.0234 1.8309 0.7500 0.7547 0.7943 0.7950 0.8062 1.6633 0.8309 1.6840 0.8001 0.8114 0.8109 1.6840 0.7979 1.6734 0.8117 1.6718 0.8055 1.6850 0.8085 0.7875 1.6949 0.7871 0.7859 1.6736 0.8156 0.8213 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8470 1.0299 0.8749 0.7596 0.1100 0.5312 0.4809 0.2106 0.2664 0.7916 0.7954 0.1347 0.6677 0.6965 0.6344 0.1272 0.7647 0.6972 0.1826 0.1764 0.1139 0.6963 0.1629 0.6243 0.7273 0.6429 0.7840 0.7850 0.6673 0.7212 0.7343 0 1 0 2 0 3 0 4 3 27 4 5 4 6 5 22 6 10 7 18 8 16 9 18 9 20 10 11 10 14 11 20 12 13 12 15 12 19 14 28 15 25 16 17 16 23 18 19 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013407403 -1010.460116816563 -1.31020 0.76139 -0.54881 18.83823 -17.99483 0.84341 8.61884 -7.28131 1.33753 1.67377 4.25439 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1248,-1.6422,-.8378;.2759,-1.3191,.5358;.8309,-2.77,-1.1398;-1.2455,-1.7823,-1.1055;.6325,-.5199,-1.6873;1.6512,-.4928,-1.7757;.2969,.46,-1.4834;-1.3388,2.2533,3.4083;3.7512,2.3766,-.2994;.5184,1.6201,1.9673;.0577,1.8015,-1.0838;.5392,1.8494,-.2381;-2.0677,-.6371,2.4795;-1.3406,-1.2016,2.1994;-.8799,2.0256,-.8513;-2.6706,-.629,1.7154;3.7116,1.5116,.113;2.9585,1.5482,.7272;-1.1552,1.8384,2.5634;-1.515,.9139,2.6138;1.2578,1.3003,1.41;1.0804,.3602,1.2798;3.1609,-.3559,-1.7415;3.4368,.3066,-1.0638;3.5749,-1.1898,-1.5079;-3.3169,-.416,-.0162;-4.1579,-.771,-.3108;-2.6262,-.8986,-.5041;-2.3673,2.2924,-.0941;-2.859,1.4593,-.145;-2.1143,2.3742,.8363; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1088.1058974835 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.914e-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 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1248,-1.6422,-.8378;.2759,-1.3191,.5358;.8309,-2.77,-1.1398;-1.2455,-1.7823,-1.1055;.6325,-.5199,-1.6873;1.6512,-.4928,-1.7757;.2969,.46,-1.4834;-1.3388,2.2533,3.4083;3.7512,2.3766,-.2994;.5184,1.6201,1.9673;.0577,1.8015,-1.0838;.5392,1.8494,-.2381;-2.0677,-.6371,2.4795;-1.3406,-1.2016,2.1994;-.8799,2.0256,-.8513;-2.6706,-.629,1.7154;3.7116,1.5116,.113;2.9585,1.5482,.7272;-1.1552,1.8384,2.5634;-1.515,.9139,2.6138;1.2578,1.3003,1.41;1.0804,.3602,1.2798;3.1609,-.3559,-1.7415;3.4368,.3066,-1.0638;3.5749,-1.1898,-1.5079;-3.3169,-.416,-.0162;-4.1579,-.771,-.3108;-2.6262,-.8986,-.5041;-2.3673,2.2924,-.0941;-2.859,1.4593,-.145;-2.1143,2.3742,.8363; -1010.55881829 1088.10589748 -2098.66471578 -3568.56188593 1469.89717015 -2014.98569979 1004.42688150 2.00610491 61.000139625063 61.000139625063 122.000279250125 -64.261560027523 -5.530728197286 -69.792288224809 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9500 -681.9316 -681.3539 -531.3505 -531.1426 -530.9610 -530.8569 -530.7643 -530.7558 -530.7534 -530.4555 -530.2713 -192.3573 -35.7710 -34.5687 -34.3368 -31.5567 -31.3659 -31.1261 -30.9381 -30.8210 -30.5288 -30.4702 -30.3802 -30.0089 -17.9478 -17.4534 -17.2743 -17.0528 -16.8849 -16.7414 -16.5975 -16.5033 -16.3149 -16.1864 -15.9850 -15.4572 -15.0144 -13.9643 -13.6568 -13.5579 -13.3006 -13.1259 -12.9847 -12.6987 -12.5952 -12.4474 -12.3188 -12.0633 -11.9670 -11.7016 -11.5799 -11.3843 -11.0737 -10.7911 -10.7304 -10.5704 -10.5529 -10.4558 -10.2919 -10.0250 2.0314 2.8422 3.2671 3.9942 4.0676 4.5826 5.1100 5.8503 6.5334 6.7287 7.1459 7.3228 7.4489 7.7103 7.9841 8.6410 8.7742 8.9158 9.0503 9.1478 10.0756 10.7253 11.7167 12.7184 14.0954 14.9963 21.3751 21.6448 21.8807 22.4523 22.8793 23.1197 23.5807 23.8694 23.9841 24.3687 24.5813 24.8634 25.1096 25.3115 25.7525 26.0716 26.3594 26.7220 26.8535 26.9124 27.1377 27.6927 28.0741 28.3562 28.6388 28.8503 29.2845 29.8423 30.1748 30.4736 30.5456 30.8287 31.0211 31.3298 31.4959 31.7946 31.9866 32.5523 32.7028 32.7476 33.0401 33.2410 33.3512 33.8296 34.1431 34.4096 35.0131 35.3033 35.3618 36.0619 36.4180 36.5176 37.1179 37.3920 37.6669 38.0673 38.2424 39.6641 40.4275 41.4025 41.9859 42.2033 45.0677 45.7749 46.0117 46.7737 46.9503 47.3995 47.4811 47.5609 47.6965 47.7959 47.8624 47.8912 47.9381 48.0355 48.0785 48.1924 48.2485 48.2954 48.4278 48.4943 48.5850 48.6920 48.7717 48.8178 48.9690 49.0664 49.2746 49.9478 50.1477 51.1049 51.3987 51.7123 52.0341 52.7122 52.9409 53.0531 53.1864 53.9105 54.2214 54.9509 54.9650 56.2204 60.5973 66.1983 66.5063 66.7019 67.0563 67.3062 67.5419 68.5526 68.8745 69.2031 69.4632 69.7088 69.8763 72.4153 73.0218 73.4292 74.0582 74.4426 74.7927 75.2249 75.3959 76.4681 80.6131 82.4022 87.8561 88.9304 89.5053 270.4136 686.7982 688.7266 690.6618 691.3421 693.0307 693.7929 694.6160 695.8357 698.4225 889.9438 891.3594 899.0877 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.742570 -0.416842 -0.348739 -0.392091 -0.802336 0.520928 0.514414 0.433881 0.431138 0.467348 -0.905492 0.437321 -0.868016 0.443508 0.467462 0.454631 -0.857636 0.464836 -0.886825 0.462394 -0.903673 0.450603 -0.871281 0.465645 0.442001 -0.873652 0.443026 0.479338 -0.875594 0.444755 0.436377 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 B F F F 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 4.2574 9.4168 9.3487 9.3921 8.8023 0.4791 0.4856 0.5661 0.5689 0.5327 8.9055 0.5627 8.8680 0.5565 0.5325 0.5454 8.8576 0.5352 8.8868 0.5376 8.9037 0.5494 8.8713 0.5344 0.5580 8.8737 0.5570 0.5207 8.8756 0.5552 0.5636 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7426 -0.4168 -0.3487 -0.3921 -0.8023 0.5209 0.5144 0.4339 0.4311 0.4673 -0.9055 0.4373 -0.8680 0.4435 0.4675 0.4546 -0.8576 0.4648 -0.8868 0.4624 -0.9037 0.4506 -0.8713 0.4656 0.4420 -0.8737 0.4430 0.4793 -0.8756 0.4448 0.4364 3.5935 0.9924 1.0645 1.0230 1.8311 0.7499 0.7547 0.7943 0.7950 0.8061 1.6633 0.8311 1.6843 0.8001 0.8115 0.8109 1.6840 0.7979 1.6729 0.8118 1.6720 0.8054 1.6846 0.8084 0.7876 1.6947 0.7871 0.7859 1.6736 0.8157 0.8215 3.5935 0.9924 1.0645 1.0230 1.8311 0.7499 0.7547 0.7943 0.7950 0.8061 1.6633 0.8311 1.6843 0.8001 0.8115 0.8109 1.6840 0.7979 1.6729 0.8118 1.6720 0.8054 1.6846 0.8084 0.7876 1.6947 0.7871 0.7859 1.6736 0.8157 0.8215 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.8468 1.0304 0.8744 0.7593 0.1101 0.5312 0.4814 0.2105 0.2660 0.7916 0.7954 0.1344 0.6678 0.6967 0.6347 0.1272 0.7648 0.6975 0.1826 0.1762 0.1136 0.6961 0.1631 0.6244 0.7274 0.6427 0.7841 0.7849 0.6672 0.7211 0.7348 0 1 0 2 0 3 0 4 3 27 4 5 4 6 5 22 6 10 7 18 8 16 9 18 9 20 10 11 10 14 11 20 12 13 12 15 12 19 14 28 15 25 16 17 16 23 18 19 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013400308 -1010.460119318342 -1.30037 0.75620 -0.54417 18.83952 -17.99150 0.84802 8.63260 -7.30054 1.33207 1.67023 4.24539 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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1248,-1.6422,-.8378;.2759,-1.3191,.5358;.8309,-2.77,-1.1398;-1.2455,-1.7823,-1.1055;.6325,-.5199,-1.6873;1.6512,-.4928,-1.7757;.2969,.46,-1.4834;-1.3388,2.2533,3.4083;3.7512,2.3766,-.2994;.5184,1.6201,1.9673;.0577,1.8015,-1.0838;.5392,1.8494,-.2381;-2.0677,-.6371,2.4795;-1.3406,-1.2016,2.1994;-.8799,2.0256,-.8513;-2.6706,-.629,1.7154;3.7116,1.5116,.113;2.9585,1.5482,.7272;-1.1552,1.8384,2.5634;-1.515,.9139,2.6138;1.2578,1.3003,1.41;1.0804,.3602,1.2798;3.1609,-.3559,-1.7415;3.4368,.3066,-1.0638;3.5749,-1.1898,-1.5079;-3.3169,-.416,-.0162;-4.1579,-.771,-.3108;-2.6262,-.8986,-.5041;-2.3673,2.2924,-.0941;-2.859,1.4593,-.145;-2.1143,2.3742,.8363; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1088.1058974835 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) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 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-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.914e-02 Time for diagonalization 0.017 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.1248,-1.6422,-.8378;.2759,-1.3191,.5358;.8309,-2.77,-1.1398;-1.2455,-1.7823,-1.1055;.6325,-.5199,-1.6873;1.6512,-.4928,-1.7757;.2969,.46,-1.4834;-1.3388,2.2533,3.4083;3.7512,2.3766,-.2994;.5184,1.6201,1.9673;.0577,1.8015,-1.0838;.5392,1.8494,-.2381;-2.0677,-.6371,2.4795;-1.3406,-1.2016,2.1994;-.8799,2.0256,-.8513;-2.6706,-.629,1.7154;3.7116,1.5116,.113;2.9585,1.5482,.7272;-1.1552,1.8384,2.5634;-1.515,.9139,2.6138;1.2578,1.3003,1.41;1.0804,.3602,1.2798;3.1609,-.3559,-1.7415;3.4368,.3066,-1.0638;3.5749,-1.1898,-1.5079;-3.3169,-.416,-.0162;-4.1579,-.771,-.3108;-2.6262,-.8986,-.5041;-2.3673,2.2924,-.0941;-2.859,1.4593,-.145;-2.1143,2.3742,.8363; -1010.55882186 1088.10589748 -2098.66471934 -3568.56213123 1469.89741188 -2014.98590352 1004.42708166 2.00610471 61.000139625638 61.000139625638 122.000279251277 -64.261566541194 -5.530728508352 -69.792295049546 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9477 -681.9311 -681.3544 -531.3535 -531.1438 -530.9614 -530.8553 -530.7649 -530.7572 -530.7523 -530.4564 -530.2707 -192.3569 -35.7705 -34.5682 -34.3366 -31.5569 -31.3668 -31.1262 -30.9384 -30.8208 -30.5290 -30.4702 -30.3802 -30.0091 -17.9479 -17.4536 -17.2749 -17.0528 -16.8850 -16.7409 -16.5977 -16.5034 -16.3153 -16.1866 -15.9848 -15.4570 -15.0142 -13.9644 -13.6567 -13.5582 -13.3008 -13.1258 -12.9843 -12.6989 -12.5952 -12.4473 -12.3186 -12.0633 -11.9669 -11.7017 -11.5797 -11.3842 -11.0747 -10.7913 -10.7301 -10.5706 -10.5529 -10.4557 -10.2922 -10.0250 2.0313 2.8420 3.2670 3.9942 4.0677 4.5824 5.1099 5.8501 6.5333 6.7287 7.1460 7.3229 7.4488 7.7102 7.9841 8.6410 8.7743 8.9157 9.0502 9.1478 10.0754 10.7254 11.7169 12.7187 14.0955 14.9965 21.3752 21.6447 21.8806 22.4520 22.8792 23.1196 23.5805 23.8694 23.9842 24.3686 24.5812 24.8633 25.1095 25.3115 25.7524 26.0716 26.3594 26.7221 26.8535 26.9124 27.1376 27.6924 28.0742 28.3558 28.6387 28.8500 29.2845 29.8422 30.1747 30.4735 30.5456 30.8286 31.0210 31.3298 31.4957 31.7946 31.9869 32.5522 32.7030 32.7475 33.0402 33.2409 33.3512 33.8297 34.1430 34.4095 35.0134 35.3033 35.3618 36.0620 36.4179 36.5177 37.1180 37.3921 37.6670 38.0673 38.2424 39.6643 40.4275 41.4026 41.9860 42.2033 45.0679 45.7751 46.0119 46.7736 46.9504 47.3988 47.4810 47.5605 47.6959 47.7958 47.8623 47.8912 47.9379 48.0355 48.0786 48.1922 48.2484 48.2953 48.4279 48.4942 48.5850 48.6920 48.7716 48.8178 48.9690 49.0665 49.2746 49.9477 50.1476 51.1048 51.3986 51.7124 52.0341 52.7120 52.9409 53.0530 53.1862 53.9102 54.2211 54.9509 54.9651 56.2205 60.5974 66.1985 66.5061 66.7017 67.0561 67.3063 67.5422 68.5528 68.8740 69.2031 69.4630 69.7090 69.8762 72.4152 73.0216 73.4291 74.0584 74.4426 74.7923 75.2247 75.3957 76.4681 80.6129 82.4023 87.8567 88.9307 89.5055 270.4140 686.7977 688.7262 690.6614 691.3411 693.0309 693.7928 694.6156 695.8356 698.4217 889.9451 891.3595 899.0884 -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 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.742573 -0.416822 -0.348747 -0.392089 -0.802358 0.520932 0.514419 0.433884 0.431147 0.467341 -0.905502 0.437322 -0.868022 0.443511 0.467464 0.454635 -0.857659 0.464844 -0.886830 0.462395 -0.903651 0.450594 -0.871265 0.465643 0.441994 -0.873693 0.443044 0.479351 -0.875578 0.444752 0.436371 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 B F F F 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 4.2574 9.4168 9.3487 9.3921 8.8024 0.4791 0.4856 0.5661 0.5689 0.5327 8.9055 0.5627 8.8680 0.5565 0.5325 0.5454 8.8577 0.5352 8.8868 0.5376 8.9037 0.5494 8.8713 0.5344 0.5580 8.8737 0.5570 0.5206 8.8756 0.5552 0.5636 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7426 -0.4168 -0.3487 -0.3921 -0.8024 0.5209 0.5144 0.4339 0.4311 0.4673 -0.9055 0.4373 -0.8680 0.4435 0.4675 0.4546 -0.8577 0.4648 -0.8868 0.4624 -0.9037 0.4506 -0.8713 0.4656 0.4420 -0.8737 0.4430 0.4794 -0.8756 0.4448 0.4364 3.5935 0.9924 1.0645 1.0230 1.8311 0.7499 0.7547 0.7943 0.7950 0.8061 1.6633 0.8311 1.6843 0.8001 0.8115 0.8109 1.6840 0.7979 1.6729 0.8118 1.6721 0.8055 1.6847 0.8084 0.7876 1.6947 0.7870 0.7859 1.6736 0.8157 0.8215 3.5935 0.9924 1.0645 1.0230 1.8311 0.7499 0.7547 0.7943 0.7950 0.8061 1.6633 0.8311 1.6843 0.8001 0.8115 0.8109 1.6840 0.7979 1.6729 0.8118 1.6721 0.8055 1.6847 0.8084 0.7876 1.6947 0.7870 0.7859 1.6736 0.8157 0.8215 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8468 1.0304 0.8744 0.7592 0.1101 0.5312 0.4814 0.2105 0.2660 0.7916 0.7954 0.1344 0.6678 0.6967 0.6347 0.1272 0.7648 0.6975 0.1826 0.1762 0.1136 0.6961 0.1631 0.6244 0.7274 0.6427 0.7841 0.7849 0.6672 0.7211 0.7348 0 1 0 2 0 3 0 4 3 27 4 5 4 6 5 22 6 10 7 18 8 16 9 18 9 20 10 11 10 14 11 20 12 13 12 15 12 19 14 28 15 25 16 17 16 23 18 19 20 21 22 23 22 24 25 26 25 27 28 29 28 30 -0.013400308 -1010.460122887968 -1.30037 0.75623 -0.54414 18.83952 -17.99158 0.84793 8.63260 -7.30046 1.33215 1.67024 4.24541