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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3863,-.3421,-.0853;.0535,-.5279,1.2521;-.7887,-.001,-.8114;1.3437,.6217,-.262;.9056,-1.6305,-.6486;-1.9209,.934,-.3035;1.9992,-1.7365,-1.0311;3.8719,.8275,-.0973;-1.693,1.8306,3.1189;-5.6321,.5956,.1742;3.1523,-1.8368,-1.4222;3.227,-1.7963,-2.3815;-2.5925,1.4787,.1957;-2.3895,1.3699,1.208;3.7268,-1.1133,-1.0213;-3.5452,1.2181,-.0491;-1.9803,1.0867,2.5806;-1.2427,.4622,2.5449;4.4356,.076,-.3001;5.3232,.4062,-.4551;-4.9623,.8485,-.4672;-5.4013,1.377,-1.1401;.5596,-2.4333,-.2434; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 649.9853138040 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 1.936e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.014 sec Total time needed 0.020 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3863,-.3421,-.0853;.0535,-.5279,1.2521;-.7887,-.001,-.8114;1.3437,.6217,-.262;.9056,-1.6305,-.6486;-1.9209,.934,-.3035;1.9992,-1.7365,-1.0311;3.8719,.8275,-.0973;-1.693,1.8306,3.1189;-5.6321,.5956,.1742;3.1523,-1.8368,-1.4222;3.227,-1.7963,-2.3815;-2.5925,1.4787,.1957;-2.3895,1.3699,1.208;3.7268,-1.1133,-1.0213;-3.5452,1.2181,-.0491;-1.9803,1.0867,2.5806;-1.2427,.4622,2.5449;4.4356,.076,-.3001;5.3232,.4062,-.4551;-4.9623,.8485,-.4672;-5.4013,1.377,-1.1401;.5596,-2.4333,-.2434; -782.04913569 649.98531380 -1432.03444949 -2365.99488203 933.96043254 -1559.37793347 777.32879778 2.00607251 46.000033170828 46.000033170828 92.000066341656 -49.270773531359 -4.187951605464 -53.458725136823 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -685.4514 -685.1517 -684.9184 -535.7990 -535.0613 -534.9778 -534.9699 -534.8414 -534.3481 -195.8532 -39.2267 -38.0044 -37.8248 -36.2655 -35.4782 -35.0416 -34.8364 -34.5610 -34.2003 -22.0640 -21.8124 -21.4146 -21.1053 -20.9665 -20.8628 -20.7050 -20.2263 -19.5686 -18.9341 -18.5644 -17.6865 -17.2890 -16.7216 -16.4622 -16.3983 -16.2437 -15.9291 -15.7324 -15.6037 -15.3757 -14.9913 -14.9017 -14.7836 -14.6904 -14.4757 -14.1085 -0.7892 -0.4856 -0.2165 0.3751 0.8602 1.7318 1.8308 2.2674 2.2776 4.2425 4.2942 4.5760 4.8919 5.6074 5.9458 6.1939 7.0240 8.2660 9.0154 10.4449 11.4472 16.5928 18.0669 18.3401 18.5542 18.9411 19.3823 19.5908 20.0030 21.1830 21.2651 21.5284 21.9018 22.1188 22.4098 22.4750 22.8256 23.4943 23.9715 24.1235 25.1347 25.8391 26.6308 26.9399 27.0655 27.5150 27.6128 28.2149 28.2529 28.7838 29.2138 29.5473 29.7354 29.9236 30.4203 30.6947 31.1976 31.4863 31.6623 32.0146 32.5767 33.4594 33.9782 34.0642 34.6590 35.9905 36.7257 36.9897 39.4539 41.6599 41.8257 42.0770 42.6475 42.9890 43.5578 43.7194 43.8028 43.9088 43.9725 44.0304 44.3054 44.4668 44.6150 44.9184 45.1767 45.4252 45.6250 45.8514 45.9295 46.5279 46.9381 47.2043 47.6886 48.6359 48.9604 49.5493 49.8060 52.2110 56.6532 60.4891 61.1054 61.7348 61.8270 62.7369 64.6083 65.2576 66.6014 67.9705 68.2250 68.9969 69.6783 70.0928 72.5715 74.0880 75.6823 77.8644 78.7469 84.0028 85.2464 85.7892 266.9374 683.6371 684.0371 687.0063 689.6436 693.0881 694.0395 886.6056 887.4384 895.2783 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.768060 -0.385001 -0.399695 -0.360323 -0.763964 0.526555 0.544001 0.466095 0.468459 0.469624 -0.857468 0.470904 -0.877807 0.511027 0.505456 0.514250 -0.837620 0.481411 -0.834714 0.462928 -0.828485 0.471100 0.485207 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2319 9.3850 9.3997 9.3603 8.7640 0.4734 0.4560 0.5339 0.5315 0.5304 8.8575 0.5291 8.8778 0.4890 0.4945 0.4857 8.8376 0.5186 8.8347 0.5371 8.8285 0.5289 0.5148 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 1.0000 0.7681 -0.3850 -0.3997 -0.3603 -0.7640 0.5266 0.5440 0.4661 0.4685 0.4696 -0.8575 0.4709 -0.8778 0.5110 0.5055 0.5143 -0.8376 0.4814 -0.8347 0.4629 -0.8285 0.4711 0.4852 3.5511 1.0274 1.0130 1.0515 1.8732 0.7450 0.7058 0.7725 0.7651 0.7635 1.7267 0.7639 1.7199 0.7627 0.7685 0.7630 1.7426 0.7725 1.7214 0.7701 1.7391 0.7620 0.7497 3.5511 1.0274 1.0130 1.0515 1.8732 0.7450 0.7058 0.7725 0.7651 0.7635 1.7267 0.7639 1.7199 0.7627 0.7685 0.7630 1.7426 0.7725 1.7214 0.7701 1.7391 0.7620 0.7497 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9332 0.8203 0.9984 0.7393 0.1531 0.3574 0.7364 0.5855 0.3410 0.7546 0.7633 0.7617 0.7593 0.5782 0.5221 0.5536 0.2385 0.1847 0.2048 0.7134 0.7671 0.7603 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007338344 -781.984280673207 -3.59435 2.47224 -1.12211 1.97553 -1.20933 0.76619 0.11188 -0.26287 -0.15099 1.36710 3.47490 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3859,-.3418,-.0851;.0529,-.5278,1.2518;-.7885,-.0003,-.8114;1.3435,.6213,-.2619;.9044,-1.6303,-.6489;-1.9203,.9347,-.303;1.9977,-1.7358,-1.0317;3.8738,.8287,-.0979;-1.6948,1.831,3.1204;-5.6285,.5874,.1715;3.1505,-1.8367,-1.4228;3.2253,-1.7939,-2.3822;-2.5916,1.4801,.1957;-2.3894,1.3713,1.2082;3.7265,-1.1154,-1.0198;-3.5443,1.2197,-.0494;-1.9812,1.0876,2.5809;-1.2434,.4633,2.5456;4.4351,.0757,-.3012;5.3241,.4032,-.4552;-4.9601,.8473,-.4687;-5.4015,1.3785,-1.1377;.56,-2.4327,-.2419; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 650.0551805484 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 1.934e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.020 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3859,-.3418,-.0851;.0529,-.5278,1.2518;-.7885,-.0003,-.8114;1.3435,.6213,-.2619;.9044,-1.6303,-.6489;-1.9203,.9347,-.303;1.9977,-1.7358,-1.0317;3.8738,.8287,-.0979;-1.6948,1.831,3.1204;-5.6285,.5874,.1715;3.1505,-1.8367,-1.4228;3.2253,-1.7939,-2.3822;-2.5916,1.4801,.1957;-2.3894,1.3713,1.2082;3.7265,-1.1154,-1.0198;-3.5443,1.2197,-.0494;-1.9812,1.0876,2.5809;-1.2434,.4633,2.5456;4.4351,.0757,-.3012;5.3241,.4032,-.4552;-4.9601,.8473,-.4687;-5.4015,1.3785,-1.1377;.56,-2.4327,-.2419; -782.04915003 650.05518055 -1432.10433058 -2366.13649306 934.03216248 -1559.38051301 777.33136298 2.00606921 46.000033479834 46.000033479834 92.000066959668 -49.271090016419 -4.187998616510 -53.459088632929 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -685.4491 -685.1509 -684.9159 -535.7978 -535.0614 -534.9792 -534.9686 -534.8367 -534.3479 -195.8470 -39.2282 -38.0044 -37.8256 -36.2652 -35.4762 -35.0422 -34.8369 -34.5588 -34.1989 -22.0634 -21.8119 -21.4137 -21.1032 -20.9638 -20.8645 -20.7049 -20.2269 -19.5683 -18.9345 -18.5649 -17.6877 -17.2895 -16.7212 -16.4622 -16.3982 -16.2436 -15.9284 -15.7316 -15.5996 -15.3745 -14.9900 -14.9016 -14.7833 -14.6906 -14.4726 -14.1078 -0.7891 -0.4852 -0.2178 0.3771 0.8617 1.7320 1.8324 2.2675 2.2764 4.2463 4.2964 4.5768 4.8938 5.6082 5.9472 6.1975 7.0319 8.2686 9.0243 10.4549 11.4594 16.5956 18.0720 18.3385 18.5560 18.9371 19.3833 19.5900 19.9989 21.1794 21.2655 21.5285 21.9025 22.1209 22.4105 22.4763 22.8238 23.4939 23.9720 24.1256 25.1349 25.8401 26.6316 26.9383 27.0653 27.5176 27.6169 28.2176 28.2565 28.7835 29.2181 29.5420 29.7351 29.9263 30.4214 30.6960 31.1990 31.4894 31.6647 32.0135 32.5795 33.4638 33.9811 34.0589 34.6596 35.9904 36.7159 36.9864 39.4580 41.6656 41.8336 42.0824 42.6478 42.9906 43.5573 43.7224 43.8033 43.9079 43.9752 44.0313 44.3065 44.4688 44.6162 44.9212 45.1789 45.4346 45.6361 45.8587 45.9301 46.5312 46.9460 47.2112 47.6942 48.6374 48.9616 49.5543 49.8132 52.2151 56.6588 60.4950 61.1071 61.7335 61.8220 62.7578 64.6315 65.2459 66.6123 67.9711 68.2221 68.9954 69.6823 70.1003 72.5708 74.0997 75.6934 77.8712 78.7688 84.0208 85.2561 85.8055 266.9533 683.6383 684.0376 687.0060 689.6383 693.0908 694.0470 886.6161 887.4492 895.2919 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.767395 -0.384867 -0.399483 -0.360025 -0.763926 0.526582 0.544041 0.466163 0.468487 0.469631 -0.857589 0.470927 -0.877808 0.511031 0.505589 0.514224 -0.837621 0.481392 -0.834830 0.462913 -0.828496 0.471128 0.485142 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2326 9.3849 9.3995 9.3600 8.7639 0.4734 0.4560 0.5338 0.5315 0.5304 8.8576 0.5291 8.8778 0.4890 0.4944 0.4858 8.8376 0.5186 8.8348 0.5371 8.8285 0.5289 0.5149 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 1.0000 0.7674 -0.3849 -0.3995 -0.3600 -0.7639 0.5266 0.5440 0.4662 0.4685 0.4696 -0.8576 0.4709 -0.8778 0.5110 0.5056 0.5142 -0.8376 0.4814 -0.8348 0.4629 -0.8285 0.4711 0.4851 3.5520 1.0276 1.0132 1.0519 1.8732 0.7450 0.7058 0.7724 0.7651 0.7635 1.7266 0.7639 1.7199 0.7626 0.7684 0.7631 1.7426 0.7725 1.7213 0.7701 1.7391 0.7620 0.7498 3.5520 1.0276 1.0132 1.0519 1.8732 0.7450 0.7058 0.7724 0.7651 0.7635 1.7266 0.7639 1.7199 0.7626 0.7684 0.7631 1.7426 0.7725 1.7213 0.7701 1.7391 0.7620 0.7498 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9334 0.8206 0.9989 0.7392 0.1531 0.3575 0.7365 0.5854 0.3409 0.7546 0.7633 0.7617 0.7593 0.5783 0.5222 0.5536 0.2384 0.1845 0.2048 0.7135 0.7671 0.7603 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007338706 -781.984286152137 -3.58981 2.47064 -1.11917 1.97229 -1.20776 0.76453 0.11761 -0.26040 -0.14280 1.36288 3.46417 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3845,-.3408,-.0847;.0504,-.5273,1.2513;-.7882,.0026,-.8115;1.3433,.6203,-.2606;.901,-1.6303,-.6489;-1.916,.9406,-.3016;1.9939,-1.7352,-1.0317;3.8802,.831,-.0993;-1.7004,1.8325,3.125;-5.6176,.5626,.1632;3.1458,-1.8352,-1.4251;3.218,-1.7915,-2.3847;-2.5895,1.4844,.1958;-2.389,1.376,1.2087;3.722,-1.113,-1.0237;-3.5407,1.2202,-.0508;-1.9841,1.0905,2.582;-1.2459,.4667,2.5482;4.4353,.0733,-.302;5.3276,.3932,-.4537;-4.9535,.8432,-.4732;-5.4017,1.3824,-1.1312;.5607,-2.4313,-.2361; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 650.1903817950 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 1.931e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.241 sec Total time needed 0.248 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3845,-.3408,-.0847;.0504,-.5273,1.2513;-.7882,.0026,-.8115;1.3433,.6203,-.2606;.901,-1.6303,-.6489;-1.916,.9406,-.3016;1.9939,-1.7352,-1.0317;3.8802,.831,-.0993;-1.7004,1.8325,3.125;-5.6176,.5626,.1632;3.1458,-1.8352,-1.4251;3.218,-1.7915,-2.3847;-2.5895,1.4844,.1958;-2.389,1.376,1.2087;3.722,-1.113,-1.0237;-3.5407,1.2202,-.0508;-1.9841,1.0905,2.582;-1.2459,.4667,2.5482;4.4353,.0733,-.302;5.3276,.3932,-.4537;-4.9535,.8432,-.4732;-5.4017,1.3824,-1.1312;.5607,-2.4313,-.2361; -782.04917009 650.19038180 -1432.23955189 -2366.40994106 934.17038917 -1559.38561097 777.33644087 2.00606266 46.000035609128 46.000035609128 92.000071218256 -49.271597919732 -4.188072561746 -53.459670481478 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -685.4475 -685.1505 -684.9139 -535.7947 -535.0628 -534.9821 -534.9651 -534.8314 -534.3501 -195.8391 -39.2330 -38.0065 -37.8287 -36.2641 -35.4742 -35.0410 -34.8373 -34.5565 -34.1981 -22.0600 -21.8115 -21.4102 -21.0986 -20.9579 -20.8656 -20.7052 -20.2282 -19.5691 -18.9363 -18.5674 -17.6902 -17.2898 -16.7197 -16.4626 -16.3998 -16.2434 -15.9275 -15.7314 -15.5983 -15.3748 -14.9886 -14.9001 -14.7821 -14.6905 -14.4689 -14.1099 -0.7901 -0.4841 -0.2210 0.3789 0.8640 1.7303 1.8350 2.2668 2.2718 4.2515 4.2968 4.5784 4.8935 5.6133 5.9518 6.2125 7.0389 8.2704 9.0371 10.4681 11.4810 16.6073 18.0791 18.3343 18.5610 18.9340 19.3860 19.5944 19.9838 21.1729 21.2655 21.5296 21.9028 22.1265 22.4121 22.4821 22.8216 23.4886 23.9695 24.1214 25.1334 25.8434 26.6450 26.9346 27.0637 27.5276 27.6154 28.2200 28.2584 28.7847 29.2240 29.5327 29.7292 29.9342 30.4227 30.7013 31.2008 31.4940 31.6654 32.0118 32.5862 33.4631 33.9852 34.0308 34.6529 35.9868 36.6855 36.9758 39.4645 41.6756 41.8423 42.0910 42.6477 42.9996 43.5570 43.7257 43.8043 43.9079 43.9782 44.0374 44.3035 44.4723 44.6147 44.9218 45.1847 45.4529 45.6577 45.8727 45.9311 46.5326 46.9564 47.2223 47.6997 48.6424 48.9746 49.5646 49.8282 52.2167 56.6596 60.4942 61.1032 61.7309 61.8090 62.7959 64.6820 65.2574 66.6286 67.9604 68.2173 68.9994 69.6849 70.1124 72.5708 74.1319 75.7137 77.8730 78.8022 84.0525 85.2733 85.8324 266.9731 683.6387 684.0335 687.0038 689.6514 693.0981 694.0679 886.6345 887.4676 895.3139 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.766213 -0.384646 -0.399087 -0.359426 -0.763959 0.526707 0.544016 0.466157 0.468547 0.469679 -0.857572 0.470834 -0.877833 0.511015 0.505473 0.514214 -0.837594 0.481311 -0.834611 0.462893 -0.828601 0.471242 0.485029 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2338 9.3846 9.3991 9.3594 8.7640 0.4733 0.4560 0.5338 0.5315 0.5303 8.8576 0.5292 8.8778 0.4890 0.4945 0.4858 8.8376 0.5187 8.8346 0.5371 8.8286 0.5288 0.5150 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 1.0000 0.7662 -0.3846 -0.3991 -0.3594 -0.7640 0.5267 0.5440 0.4662 0.4685 0.4697 -0.8576 0.4708 -0.8778 0.5110 0.5055 0.5142 -0.8376 0.4813 -0.8346 0.4629 -0.8286 0.4712 0.4850 3.5536 1.0277 1.0136 1.0526 1.8732 0.7449 0.7058 0.7723 0.7651 0.7635 1.7264 0.7640 1.7200 0.7627 0.7685 0.7630 1.7425 0.7725 1.7215 0.7701 1.7389 0.7619 0.7499 3.5536 1.0277 1.0136 1.0526 1.8732 0.7449 0.7058 0.7723 0.7651 0.7635 1.7264 0.7640 1.7200 0.7627 0.7685 0.7630 1.7425 0.7725 1.7215 0.7701 1.7389 0.7619 0.7499 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9340 0.8210 1.0000 0.7387 0.1533 0.3579 0.7366 0.5852 0.3406 0.7549 0.7632 0.7616 0.7594 0.5784 0.5224 0.5535 0.2381 0.1845 0.2048 0.7138 0.7671 0.7602 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007339003 -781.984301362468 -3.57643 2.46347 -1.11296 1.95963 -1.20120 0.75843 0.12524 -0.25368 -0.12844 1.35292 3.43884 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3751,-.333,-.0805;.0339,-.5206,1.2516;-.7884,.0225,-.8114;1.3428,.616,-.2516;.8776,-1.6304,-.6462;-1.893,.9759,-.2933;1.9665,-1.7298,-1.0358;3.9221,.843,-.1117;-1.7374,1.8436,3.1552;-5.542,.3916,.1018;3.1144,-1.8255,-1.4431;3.1723,-1.7674,-2.4035;-2.5752,1.5148,.1979;-2.3864,1.4054,1.2127;3.6956,-1.107,-1.0422;-3.5191,1.2322,-.0583;-2.0033,1.1099,2.5911;-1.2623,.4891,2.5681;4.4382,.0561,-.3121;5.3518,.3273,-.4447;-4.9076,.8142,-.5068;-5.4041,1.4106,-1.0864;.5647,-2.4235,-.1952; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 650.6625246669 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 1.923e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.309 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3751,-.333,-.0805;.0339,-.5206,1.2516;-.7884,.0225,-.8114;1.3428,.616,-.2516;.8776,-1.6304,-.6462;-1.893,.9759,-.2933;1.9665,-1.7298,-1.0358;3.9221,.843,-.1117;-1.7374,1.8436,3.1552;-5.542,.3916,.1018;3.1144,-1.8255,-1.4431;3.1723,-1.7674,-2.4035;-2.5752,1.5148,.1979;-2.3864,1.4054,1.2127;3.6956,-1.107,-1.0422;-3.5191,1.2322,-.0583;-2.0033,1.1099,2.5911;-1.2623,.4891,2.5681;4.4382,.0561,-.3121;5.3518,.3273,-.4447;-4.9076,.8142,-.5068;-5.4041,1.4106,-1.0864;.5647,-2.4235,-.1952; -782.04895663 650.66252467 -1432.71148130 -2367.41177142 934.70029012 -1559.35372182 777.30476519 2.00610339 46.000043678861 46.000043678861 92.000087357722 -49.266868664852 -4.187798224984 -53.454666889837 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -685.4402 -685.1475 -684.8971 -535.7728 -535.0859 -534.9890 -534.9428 -534.8094 -534.3577 -195.8054 -39.2468 -38.0125 -37.8332 -36.2440 -35.4525 -34.9616 -34.7800 -34.5298 -34.1754 -22.0181 -21.7981 -21.3777 -21.0587 -20.9258 -20.7715 -20.6985 -20.2132 -19.5610 -18.9345 -18.5697 -17.6820 -17.2844 -16.6855 -16.4506 -16.4036 -16.2365 -15.9128 -15.7262 -15.5780 -15.3702 -14.9777 -14.8696 -14.7658 -14.6831 -14.4438 -14.1095 -0.8549 -0.4915 -0.2574 0.3734 0.8720 1.6200 1.8443 2.2436 2.2535 4.2412 4.3150 4.5774 4.8851 5.6437 5.9749 6.2746 7.0755 8.2660 9.0872 10.5190 11.5664 16.6978 18.1293 18.3246 18.5944 18.9086 19.3964 19.6072 19.8761 21.1152 21.2737 21.4251 21.8794 22.0818 22.4196 22.5252 22.7856 23.4402 23.9433 24.1024 25.1044 25.8618 26.6983 26.9087 27.0023 27.5657 27.6573 28.2280 28.2866 28.7870 29.2563 29.4748 29.7020 29.9874 30.4334 30.7225 31.2082 31.5189 31.6787 32.0100 32.6200 33.4367 33.8900 33.9936 34.6051 35.9158 36.5237 36.8991 39.4997 41.7031 41.8725 42.1137 42.6505 43.0399 43.5563 43.7506 43.8178 43.9601 44.0005 44.1375 44.2938 44.4935 44.6263 44.9482 45.2230 45.5215 45.7223 45.9433 45.9832 46.5389 46.9903 47.2757 47.7096 48.6767 49.0441 49.6161 49.9100 52.2091 56.6248 60.4193 60.7994 61.6733 61.7306 62.9623 64.9169 65.3027 66.7011 67.4764 68.1918 68.9501 69.6495 70.1163 72.6109 74.2725 75.8456 77.8253 78.8975 84.1912 85.3281 85.9327 267.0228 683.5996 683.9982 686.9793 689.7017 693.1460 694.1601 886.7076 887.5382 895.3963 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.762255 -0.384195 -0.397488 -0.357099 -0.764217 0.527373 0.543786 0.466134 0.468812 0.469952 -0.857781 0.470444 -0.877769 0.510907 0.505256 0.513275 -0.837458 0.480730 -0.833873 0.462800 -0.828199 0.471802 0.484552 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2377 9.3842 9.3975 9.3571 8.7642 0.4726 0.4562 0.5339 0.5312 0.5300 8.8578 0.5296 8.8778 0.4891 0.4947 0.4867 8.8375 0.5193 8.8339 0.5372 8.8282 0.5282 0.5154 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 1.0000 0.7623 -0.3842 -0.3975 -0.3571 -0.7642 0.5274 0.5438 0.4661 0.4688 0.4700 -0.8578 0.4704 -0.8778 0.5109 0.5053 0.5133 -0.8375 0.4807 -0.8339 0.4628 -0.8282 0.4718 0.4846 3.5591 1.0278 1.0156 1.0556 1.8731 0.7442 0.7061 0.7715 0.7649 0.7637 1.7258 0.7643 1.7202 0.7628 0.7686 0.7638 1.7420 0.7722 1.7219 0.7701 1.7389 0.7616 0.7505 3.5591 1.0278 1.0156 1.0556 1.8731 0.7442 0.7061 0.7715 0.7649 0.7637 1.7258 0.7643 1.7202 0.7628 0.7686 0.7638 1.7420 0.7722 1.7219 0.7701 1.7389 0.7616 0.7505 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9362 0.8221 1.0052 0.7357 0.1544 0.3606 0.7372 0.5837 0.3386 0.7562 0.7630 0.7609 0.7598 0.5789 0.5241 0.5527 0.2364 0.1838 0.2067 0.7161 0.7670 0.7590 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007337164 -781.984033946308 -3.49043 2.41235 -1.07808 1.85966 -1.15089 0.70876 0.17002 -0.19914 -0.02912 1.29053 3.28026 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3803,-.3371,-.0826;.0428,-.524,1.2518;-.7884,.0119,-.8114;1.3433,.6186,-.2562;.8904,-1.6303,-.6474;-1.9059,.9566,-.2979;1.9813,-1.7325,-1.034;3.8993,.8357,-.1049;-1.7174,1.8374,3.1388;-5.5842,.4909,.1365;3.1316,-1.8305,-1.4339;3.1973,-1.7796,-2.3938;-2.5834,1.498,.1969;-2.388,1.3891,1.2106;3.7102,-1.1105,-1.0321;-3.5312,1.2248,-.0539;-1.993,1.0991,2.5864;-1.2536,.4766,2.5576;4.4371,.0652,-.3068;5.3386,.3635,-.4497;-4.9328,.8285,-.4881;-5.4008,1.3915,-1.113;.5625,-2.4278,-.2174; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 650.4196210242 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 1.928e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.042 sec Total time needed 0.131 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3803,-.3371,-.0826;.0428,-.524,1.2518;-.7884,.0119,-.8114;1.3433,.6186,-.2562;.8904,-1.6303,-.6474;-1.9059,.9566,-.2979;1.9813,-1.7325,-1.034;3.8993,.8357,-.1049;-1.7174,1.8374,3.1388;-5.5842,.4909,.1365;3.1316,-1.8305,-1.4339;3.1973,-1.7796,-2.3938;-2.5834,1.498,.1969;-2.388,1.3891,1.2106;3.7102,-1.1105,-1.0321;-3.5312,1.2248,-.0539;-1.993,1.0991,2.5864;-1.2536,.4766,2.5576;4.4371,.0652,-.3068;5.3386,.3635,-.4497;-4.9328,.8285,-.4881;-5.4008,1.3915,-1.113;.5625,-2.4278,-.2174; -782.04917229 650.41962102 -1432.46879331 -2366.88188730 934.41309399 -1559.38551859 777.33634630 2.00606279 46.000039938693 46.000039938693 92.000079877387 -49.271355042841 -4.188087619864 -53.459442662705 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -685.4455 -685.1497 -684.9070 -535.7841 -535.0719 -534.9853 -534.9541 -534.8238 -534.3530 -195.8276 -39.2385 -38.0094 -37.8300 -36.2581 -35.4655 -35.0306 -34.8337 -34.5487 -34.1933 -22.0445 -21.8084 -21.3971 -21.0830 -20.9459 -20.8592 -20.7048 -20.2282 -19.5658 -18.9362 -18.5681 -17.6954 -17.2894 -16.7122 -16.4618 -16.4022 -16.2417 -15.9230 -15.7297 -15.5900 -15.3730 -14.9843 -14.8960 -14.7802 -14.6887 -14.4598 -14.1119 -0.7988 -0.4830 -0.2301 0.3791 0.8696 1.7134 1.8411 2.2599 2.2644 4.2502 4.3002 4.5773 4.8877 5.6273 5.9616 6.2381 7.0530 8.2656 9.0546 10.4862 11.5128 16.6419 18.1028 18.3249 18.5809 18.9223 19.3912 19.6000 19.9379 21.1509 21.2688 21.5258 21.9011 22.1285 22.4189 22.5013 22.8121 23.4720 23.9645 24.1145 25.1234 25.8526 26.6681 26.9247 27.0518 27.5472 27.6293 28.2232 28.2687 28.7868 29.2425 29.5071 29.7182 29.9558 30.4293 30.7107 31.2053 31.5056 31.6702 32.0114 32.6015 33.4559 33.9600 33.9885 34.6313 35.9637 36.6000 36.9396 39.4802 41.6836 41.8516 42.0944 42.6463 43.0167 43.5567 43.7363 43.8082 43.9110 43.9839 44.0493 44.2968 44.4784 44.6151 44.9299 45.1960 45.4771 45.6922 45.9091 45.9354 46.5321 46.9680 47.2442 47.6993 48.6549 49.0029 49.5861 49.8595 52.2108 56.6388 60.4539 61.0619 61.7193 61.7783 62.8624 64.7884 65.2765 66.6560 67.8904 68.2117 68.9992 69.6719 70.1179 72.5995 74.2018 75.7729 77.8459 78.8330 84.1066 85.2912 85.8688 266.9862 683.6354 684.0199 686.9967 689.6732 693.1197 694.1047 886.6622 887.4937 895.3439 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.764790 -0.384539 -0.398447 -0.358534 -0.764125 0.526994 0.543919 0.466150 0.468670 0.469771 -0.857671 0.470656 -0.877725 0.510947 0.505408 0.513889 -0.837560 0.481065 -0.834341 0.462884 -0.828532 0.471466 0.484865 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2352 9.3845 9.3984 9.3585 8.7641 0.4730 0.4561 0.5338 0.5313 0.5302 8.8577 0.5293 8.8777 0.4891 0.4946 0.4861 8.8376 0.5189 8.8343 0.5371 8.8285 0.5285 0.5151 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 1.0000 0.7648 -0.3845 -0.3984 -0.3585 -0.7641 0.5270 0.5439 0.4662 0.4687 0.4698 -0.8577 0.4707 -0.8777 0.5109 0.5054 0.5139 -0.8376 0.4811 -0.8343 0.4629 -0.8285 0.4715 0.4849 3.5556 1.0276 1.0145 1.0538 1.8731 0.7446 0.7059 0.7719 0.7650 0.7635 1.7262 0.7641 1.7203 0.7627 0.7685 0.7632 1.7422 0.7724 1.7216 0.7700 1.7390 0.7617 0.7501 3.5556 1.0276 1.0145 1.0538 1.8731 0.7446 0.7059 0.7719 0.7650 0.7635 1.7262 0.7641 1.7203 0.7627 0.7685 0.7632 1.7422 0.7724 1.7216 0.7700 1.7390 0.7617 0.7501 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9349 0.8213 1.0022 0.7374 0.1538 0.3591 0.7368 0.5845 0.3397 0.7555 0.7631 0.7614 0.7596 0.5786 0.5232 0.5533 0.2373 0.1841 0.2054 0.7148 0.7671 0.7599 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007338478 -781.984316978088 -3.53722 2.44053 -1.09669 1.91511 -1.17601 0.73910 0.14288 -0.22757 -0.08469 1.32521 3.36841 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3803,-.3366,-.0818;.0426,-.523,1.2529;-.7884,.0129,-.8109;1.344,.6188,-.2555;.8898,-1.6302,-.6461;-1.9051,.9581,-.2974;1.98,-1.7323,-1.0344;3.9004,.8344,-.1055;-1.7189,1.8382,3.1398;-5.582,.4878,.133;3.1302,-1.8297,-1.436;3.1952,-1.7773,-2.3958;-2.5832,1.4988,.1975;-2.3881,1.3897,1.211;3.7097,-1.1111,-1.0332;-3.5305,1.224,-.0539;-1.9939,1.0997,2.5875;-1.2545,.4773,2.5591;4.4378,.0639,-.3078;5.3395,.3618,-.4495;-4.9313,.8271,-.4895;-5.4,1.3901,-1.1129;.5626,-2.4273,-.2153; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 650.3970880494 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 1.930e-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 0.066 sec Total time needed 0.119 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3803,-.3366,-.0818;.0426,-.523,1.2529;-.7884,.0129,-.8109;1.344,.6188,-.2555;.8898,-1.6302,-.6461;-1.9051,.9581,-.2974;1.98,-1.7323,-1.0344;3.9004,.8344,-.1055;-1.7189,1.8382,3.1398;-5.582,.4878,.133;3.1302,-1.8297,-1.436;3.1952,-1.7773,-2.3958;-2.5832,1.4988,.1975;-2.3881,1.3897,1.211;3.7097,-1.1111,-1.0332;-3.5305,1.224,-.0539;-1.9939,1.0997,2.5875;-1.2545,.4773,2.5591;4.4378,.0639,-.3078;5.3395,.3618,-.4495;-4.9313,.8271,-.4895;-5.4,1.3901,-1.1129;.5626,-2.4273,-.2153; -782.04922936 650.39708805 -1432.44631741 -2366.83238704 934.38606963 -1559.38858640 777.33935704 2.00605897 46.000040138339 46.000040138339 92.000080276678 -49.271547112524 -4.188087076314 -53.459634188838 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -685.4468 -685.1489 -684.9052 -535.7880 -535.0811 -534.9838 -534.9550 -534.8293 -534.3545 -195.8299 -39.2362 -38.0088 -37.8277 -36.2606 -35.4659 -35.0442 -34.8387 -34.5524 -34.1963 -22.0448 -21.8106 -21.3989 -21.0845 -20.9475 -20.8732 -20.7059 -20.2313 -19.5651 -18.9356 -18.5665 -17.6996 -17.2901 -16.7149 -16.4639 -16.4023 -16.2422 -15.9252 -15.7300 -15.5902 -15.3724 -14.9843 -14.9014 -14.7834 -14.6895 -14.4625 -14.1132 -0.7952 -0.4817 -0.2283 0.3794 0.8702 1.7203 1.8407 2.2592 2.2659 4.2479 4.2984 4.5759 4.8851 5.6270 5.9608 6.2352 7.0491 8.2648 9.0482 10.4807 11.5046 16.6426 18.1031 18.3228 18.5836 18.9200 19.3896 19.5979 19.9338 21.1516 21.2674 21.5347 21.9025 22.1346 22.4233 22.5024 22.8139 23.4715 23.9653 24.1144 25.1236 25.8541 26.6663 26.9252 27.0531 27.5476 27.6300 28.2230 28.2670 28.7872 29.2430 29.5083 29.7190 29.9562 30.4299 30.7083 31.2070 31.5053 31.6704 32.0114 32.6004 33.4548 33.9591 33.9854 34.6269 35.9620 36.5945 36.9357 39.4785 41.6761 41.8462 42.0861 42.6433 43.0153 43.5559 43.7373 43.8078 43.9022 43.9824 44.0374 44.2949 44.4750 44.6132 44.9290 45.1918 45.4673 45.6879 45.9058 45.9319 46.5283 46.9637 47.2416 47.6929 48.6531 49.0024 49.5824 49.8567 52.2066 56.6338 60.4422 61.0857 61.7241 61.7792 62.8506 64.7847 65.2738 66.6516 67.9275 68.2162 69.0059 69.6678 70.1164 72.6050 74.2022 75.7696 77.8372 78.8206 84.0967 85.2811 85.8580 266.9747 683.6336 684.0176 686.9937 689.6682 693.1173 694.0960 886.6547 887.4868 895.3350 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.765225 -0.384662 -0.398586 -0.358719 -0.764081 0.526995 0.543942 0.466146 0.468654 0.469709 -0.857750 0.470678 -0.877702 0.510939 0.505434 0.513952 -0.837560 0.481046 -0.834395 0.462893 -0.828532 0.471475 0.484898 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2348 9.3847 9.3986 9.3587 8.7641 0.4730 0.4561 0.5339 0.5313 0.5303 8.8577 0.5293 8.8777 0.4891 0.4946 0.4860 8.8376 0.5190 8.8344 0.5371 8.8285 0.5285 0.5151 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 1.0000 0.7652 -0.3847 -0.3986 -0.3587 -0.7641 0.5270 0.5439 0.4661 0.4687 0.4697 -0.8577 0.4707 -0.8777 0.5109 0.5054 0.5140 -0.8376 0.4810 -0.8344 0.4629 -0.8285 0.4715 0.4849 3.5551 1.0275 1.0143 1.0535 1.8732 0.7446 0.7059 0.7719 0.7650 0.7635 1.7261 0.7641 1.7203 0.7628 0.7685 0.7631 1.7422 0.7724 1.7215 0.7700 1.7390 0.7617 0.7501 3.5551 1.0275 1.0143 1.0535 1.8732 0.7446 0.7059 0.7719 0.7650 0.7635 1.7261 0.7641 1.7203 0.7628 0.7685 0.7631 1.7422 0.7724 1.7215 0.7700 1.7390 0.7617 0.7501 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9348 0.8211 1.0019 0.7374 0.1539 0.3592 0.7368 0.5844 0.3396 0.7555 0.7631 0.7615 0.7596 0.5787 0.5233 0.5534 0.2373 0.1841 0.2052 0.7149 0.7670 0.7599 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007338145 -781.984395034199 -3.53785 2.44095 -1.09689 1.90825 -1.17227 0.73599 0.13727 -0.22180 -0.08453 1.32363 3.36440 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3812,-.336,-.0794;.0437,-.522,1.2561;-.7885,.0129,-.8091;1.345,.6207,-.2535;.8911,-1.6293,-.6432;-1.9084,.9543,-.2967;1.9797,-1.7309,-1.0359;3.899,.8297,-.1056;-1.7183,1.8392,3.1396;-5.5824,.4917,.1296;3.1303,-1.8288,-1.4385;3.1959,-1.7782,-2.3981;-2.5834,1.4985,.1988;-2.3884,1.3887,1.212;3.7104,-1.111,-1.0359;-3.5319,1.2278,-.0522;-1.9944,1.0997,2.5896;-1.2556,.4766,2.5612;4.4398,.0619,-.3079;5.3391,.364,-.4518;-4.931,.827,-.4914;-5.3994,1.3859,-1.1172;.5628,-2.4271,-.215; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 650.2695145631 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 1.932e-02 Time for diagonalization 0.007 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.061 sec Total time needed 0.069 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3812,-.336,-.0794;.0437,-.522,1.2561;-.7885,.0129,-.8091;1.345,.6207,-.2535;.8911,-1.6293,-.6432;-1.9084,.9543,-.2967;1.9797,-1.7309,-1.0359;3.899,.8297,-.1056;-1.7183,1.8392,3.1396;-5.5824,.4917,.1296;3.1303,-1.8288,-1.4385;3.1959,-1.7782,-2.3981;-2.5834,1.4985,.1988;-2.3884,1.3887,1.212;3.7104,-1.111,-1.0359;-3.5319,1.2278,-.0522;-1.9944,1.0997,2.5896;-1.2556,.4766,2.5612;4.4398,.0619,-.3079;5.3391,.364,-.4518;-4.931,.827,-.4914;-5.3994,1.3859,-1.1172;.5628,-2.4271,-.215; -782.04910723 650.26951456 -1432.31862180 -2366.57015271 934.25153092 -1559.39065619 777.34154896 2.00605597 46.000040337766 46.000040337766 92.000080675531 -49.272188184291 -4.188070611568 -53.460258795859 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -685.4495 -685.1506 -684.9081 -535.7911 -535.0682 -534.9797 -534.9540 -534.8364 -534.3478 -195.8421 -39.2297 -38.0064 -37.8230 -36.2643 -35.4678 -35.0564 -34.8415 -34.5584 -34.1992 -22.0469 -21.8142 -21.4060 -21.0895 -20.9530 -20.8815 -20.7068 -20.2319 -19.5632 -18.9327 -18.5624 -17.7026 -17.2873 -16.7170 -16.4630 -16.4010 -16.2404 -15.9276 -15.7303 -15.5927 -15.3722 -14.9855 -14.9031 -14.7852 -14.6894 -14.4686 -14.1109 -0.7859 -0.4786 -0.2216 0.3798 0.8698 1.7359 1.8418 2.2611 2.2712 4.2454 4.2939 4.5750 4.8801 5.6223 5.9574 6.2192 7.0437 8.2617 9.0286 10.4653 11.4756 16.6384 18.0968 18.3179 18.5883 18.9311 19.3882 19.5939 19.9388 21.1601 21.2755 21.5454 21.9082 22.1486 22.4335 22.5045 22.8230 23.4792 23.9673 24.1136 25.1260 25.8506 26.6509 26.9285 27.0650 27.5397 27.6252 28.2217 28.2758 28.7892 29.2443 29.5200 29.7212 29.9490 30.4289 30.7071 31.2027 31.5033 31.6706 32.0121 32.5950 33.4520 33.9640 33.9779 34.6282 35.9664 36.6090 36.9336 39.4794 41.6565 41.8359 42.0663 42.6384 43.0027 43.5599 43.7381 43.8077 43.8968 43.9780 44.0218 44.2948 44.4692 44.6125 44.9256 45.1845 45.4394 45.6740 45.8888 45.9269 46.5227 46.9595 47.2365 47.6773 48.6516 48.9962 49.5767 49.8424 52.2027 56.6278 60.4138 61.1315 61.7381 61.7871 62.8066 64.7454 65.2828 66.6357 67.9980 68.2293 69.0225 69.6642 70.1085 72.6062 74.1830 75.7740 77.8258 78.7880 84.0595 85.2514 85.8217 266.9432 683.6456 684.0235 686.9970 689.6652 693.1136 694.0805 886.6309 887.4612 895.3045 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.766913 -0.385059 -0.399151 -0.359518 -0.763971 0.526907 0.544037 0.466031 0.468621 0.469597 -0.857872 0.470697 -0.877472 0.510883 0.505378 0.513897 -0.837514 0.480987 -0.834373 0.462914 -0.828420 0.471342 0.485146 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2331 9.3851 9.3992 9.3595 8.7640 0.4731 0.4560 0.5340 0.5314 0.5304 8.8579 0.5293 8.8775 0.4891 0.4946 0.4861 8.8375 0.5190 8.8344 0.5371 8.8284 0.5287 0.5149 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 1.0000 0.7669 -0.3851 -0.3992 -0.3595 -0.7640 0.5269 0.5440 0.4660 0.4686 0.4696 -0.8579 0.4707 -0.8775 0.5109 0.5054 0.5139 -0.8375 0.4810 -0.8344 0.4629 -0.8284 0.4713 0.4851 3.5528 1.0271 1.0136 1.0526 1.8734 0.7446 0.7058 0.7721 0.7650 0.7635 1.7260 0.7641 1.7206 0.7629 0.7686 0.7632 1.7423 0.7724 1.7216 0.7700 1.7393 0.7618 0.7499 3.5528 1.0271 1.0136 1.0526 1.8734 0.7446 0.7058 0.7721 0.7650 0.7635 1.7260 0.7641 1.7206 0.7629 0.7686 0.7632 1.7423 0.7724 1.7216 0.7700 1.7393 0.7618 0.7499 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9343 0.8203 1.0007 0.7379 0.1539 0.3591 0.7365 0.5844 0.3396 0.7555 0.7632 0.7617 0.7595 0.5787 0.5234 0.5536 0.2373 0.1842 0.2051 0.7150 0.7671 0.7602 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007336918 -781.984324008656 -3.55000 2.44391 -1.10609 1.90002 -1.16871 0.73131 0.10999 -0.20921 -0.09922 1.32970 3.37982 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3813,-.3353,-.0777;.0436,-.5204,1.2579;-.7883,.0142,-.8076;1.3457,.621,-.2522;.8907,-1.629,-.6409;-1.9051,.9587,-.2955;1.9781,-1.7308,-1.0361;3.9003,.8282,-.106;-1.7208,1.8405,3.1412;-5.58,.4844,.1247;3.1281,-1.8281,-1.4419;3.1925,-1.7741,-2.4014;-2.5834,1.4995,.1997;-2.3894,1.3896,1.2129;3.7103,-1.1135,-1.0367;-3.5301,1.2243,-.0534;-1.9959,1.1006,2.5912;-1.2568,.4779,2.5639;4.4403,.0602,-.3104;5.3403,.3615,-.4528;-4.9292,.8256,-.4944;-5.3992,1.3869,-1.1175;.5631,-2.4268,-.2116; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 650.2330511356 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 1.934e-02 Time for diagonalization 0.018 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.189 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3813,-.3353,-.0777;.0436,-.5204,1.2579;-.7883,.0142,-.8076;1.3457,.621,-.2522;.8907,-1.629,-.6409;-1.9051,.9587,-.2955;1.9781,-1.7308,-1.0361;3.9003,.8282,-.106;-1.7208,1.8405,3.1412;-5.58,.4844,.1247;3.1281,-1.8281,-1.4419;3.1925,-1.7741,-2.4014;-2.5834,1.4995,.1997;-2.3894,1.3896,1.2129;3.7103,-1.1135,-1.0367;-3.5301,1.2243,-.0534;-1.9959,1.1006,2.5912;-1.2568,.4779,2.5639;4.4403,.0602,-.3104;5.3403,.3615,-.4528;-4.9292,.8256,-.4944;-5.3992,1.3869,-1.1175;.5631,-2.4268,-.2116; -782.04910227 650.23305114 -1432.28215341 -2366.49937077 934.21721736 -1559.38462798 777.33552571 2.00606376 46.000040321691 46.000040321691 92.000080643381 -49.271551703172 -4.188010598662 -53.459562301834 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -685.4515 -685.1511 -684.9080 -535.7906 -535.0622 -534.9778 -534.9516 -534.8390 -534.3459 -195.8449 -39.2294 -38.0068 -37.8223 -36.2624 -35.4652 -35.0483 -34.8380 -34.5578 -34.1961 -22.0443 -21.8144 -21.4065 -21.0890 -20.9525 -20.8731 -20.7057 -20.2291 -19.5633 -18.9323 -18.5617 -17.6999 -17.2861 -16.7145 -16.4633 -16.4014 -16.2405 -15.9273 -15.7306 -15.5892 -15.3714 -14.9856 -14.8982 -14.7831 -14.6882 -14.4706 -14.1083 -0.7875 -0.4792 -0.2224 0.3775 0.8694 1.7329 1.8407 2.2596 2.2703 4.2428 4.2920 4.5738 4.8776 5.6246 5.9574 6.2232 7.0388 8.2636 9.0218 10.4611 11.4721 16.6465 18.0981 18.3201 18.5890 18.9247 19.3861 19.5902 19.9298 21.1577 21.2718 21.5468 21.9079 22.1448 22.4340 22.5060 22.8195 23.4734 23.9677 24.1149 25.1241 25.8560 26.6512 26.9286 27.0602 27.5450 27.6324 28.2269 28.2676 28.7919 29.2433 29.5201 29.7233 29.9544 30.4281 30.6994 31.2064 31.5037 31.6697 32.0127 32.5950 33.4530 33.9671 33.9766 34.6211 35.9658 36.6043 36.9283 39.4791 41.6551 41.8281 42.0636 42.6386 43.0093 43.5591 43.7425 43.8103 43.9035 43.9809 44.0300 44.2955 44.4705 44.6157 44.9311 45.1840 45.4370 45.6741 45.8893 45.9269 46.5228 46.9572 47.2360 47.6748 48.6485 48.9951 49.5749 49.8424 52.1989 56.6270 60.4006 61.1191 61.7328 61.7820 62.7959 64.7444 65.2713 66.6346 67.9782 68.2294 69.0123 69.6575 70.1046 72.6141 74.1806 75.7667 77.8215 78.7811 84.0507 85.2469 85.8168 266.9341 683.6448 684.0218 686.9940 689.6566 693.1124 694.0707 886.6268 887.4576 895.2979 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.767117 -0.385092 -0.399348 -0.359611 -0.763868 0.526984 0.544095 0.466053 0.468586 0.469541 -0.858070 0.470754 -0.877492 0.510862 0.505517 0.513945 -0.837464 0.480925 -0.834543 0.462924 -0.828356 0.471344 0.485199 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2329 9.3851 9.3993 9.3596 8.7639 0.4730 0.4559 0.5339 0.5314 0.5305 8.8581 0.5292 8.8775 0.4891 0.4945 0.4861 8.8375 0.5191 8.8345 0.5371 8.8284 0.5287 0.5148 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 1.0000 0.7671 -0.3851 -0.3993 -0.3596 -0.7639 0.5270 0.5441 0.4661 0.4686 0.4695 -0.8581 0.4708 -0.8775 0.5109 0.5055 0.5139 -0.8375 0.4809 -0.8345 0.4629 -0.8284 0.4713 0.4852 3.5526 1.0270 1.0135 1.0525 1.8736 0.7446 0.7058 0.7721 0.7651 0.7636 1.7258 0.7641 1.7207 0.7630 0.7685 0.7631 1.7423 0.7724 1.7214 0.7700 1.7393 0.7618 0.7498 3.5526 1.0270 1.0135 1.0525 1.8736 0.7446 0.7058 0.7721 0.7651 0.7636 1.7258 0.7641 1.7207 0.7630 0.7685 0.7631 1.7423 0.7724 1.7214 0.7700 1.7393 0.7618 0.7498 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9344 0.8199 1.0006 0.7379 0.1541 0.3592 0.7365 0.5843 0.3393 0.7555 0.7632 0.7618 0.7595 0.5788 0.5236 0.5536 0.2371 0.1840 0.2050 0.7151 0.7670 0.7601 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007336030 -781.984327900432 -3.54983 2.44557 -1.10425 1.88989 -1.16333 0.72656 0.10027 -0.19708 -0.09681 1.32538 3.36885 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3813,-.3353,-.0777;.0436,-.5204,1.2579;-.7883,.0142,-.8076;1.3457,.621,-.2522;.8907,-1.629,-.6409;-1.9051,.9587,-.2955;1.9781,-1.7308,-1.0361;3.9003,.8282,-.106;-1.7208,1.8405,3.1412;-5.58,.4844,.1247;3.1281,-1.8281,-1.4419;3.1925,-1.7741,-2.4014;-2.5834,1.4995,.1997;-2.3894,1.3896,1.2129;3.7103,-1.1135,-1.0367;-3.5301,1.2243,-.0534;-1.9959,1.1006,2.5912;-1.2568,.4779,2.5639;4.4403,.0602,-.3104;5.3403,.3615,-.4528;-4.9292,.8256,-.4944;-5.3992,1.3869,-1.1175;.5631,-2.4268,-.2116; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 650.2330511356 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 1.934e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.113 sec Total time needed 0.119 sec 1 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 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.3813,-.3353,-.0777;.0436,-.5204,1.2579;-.7883,.0142,-.8076;1.3457,.621,-.2522;.8907,-1.629,-.6409;-1.9051,.9587,-.2955;1.9781,-1.7308,-1.0361;3.9003,.8282,-.106;-1.7208,1.8405,3.1412;-5.58,.4844,.1247;3.1281,-1.8281,-1.4419;3.1925,-1.7741,-2.4014;-2.5834,1.4995,.1997;-2.3894,1.3896,1.2129;3.7103,-1.1135,-1.0367;-3.5301,1.2243,-.0534;-1.9959,1.1006,2.5912;-1.2568,.4779,2.5639;4.4403,.0602,-.3104;5.3403,.3615,-.4528;-4.9292,.8256,-.4944;-5.3992,1.3869,-1.1175;.5631,-2.4268,-.2116; -782.04911543 650.23305114 -1432.28216657 -2366.50014575 934.21797918 -1559.38547161 777.33635617 2.00606270 46.000040321509 46.000040321509 92.000080643019 -49.271575657234 -4.188011545685 -53.459587202919 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -685.4511 -685.1515 -684.9084 -535.7912 -535.0677 -534.9785 -534.9507 -534.8389 -534.3471 -195.8448 -39.2294 -38.0067 -37.8224 -36.2628 -35.4650 -35.0498 -34.8386 -34.5578 -34.1963 -22.0446 -21.8146 -21.4065 -21.0891 -20.9524 -20.8747 -20.7059 -20.2294 -19.5633 -18.9324 -18.5618 -17.7006 -17.2861 -16.7152 -16.4637 -16.4014 -16.2405 -15.9276 -15.7306 -15.5892 -15.3715 -14.9856 -14.8996 -14.7837 -14.6884 -14.4706 -14.1087 -0.7878 -0.4793 -0.2226 0.3774 0.8694 1.7322 1.8406 2.2595 2.2702 4.2428 4.2919 4.5738 4.8776 5.6246 5.9571 6.2231 7.0388 8.2637 9.0219 10.4611 11.4721 16.6463 18.0981 18.3198 18.5888 18.9247 19.3861 19.5901 19.9295 21.1576 21.2714 21.5465 21.9076 22.1442 22.4337 22.5057 22.8193 23.4731 23.9673 24.1148 25.1241 25.8560 26.6511 26.9285 27.0591 27.5447 27.6322 28.2262 28.2673 28.7915 29.2430 29.5201 29.7233 29.9543 30.4280 30.6994 31.2064 31.5036 31.6697 32.0127 32.5949 33.4530 33.9670 33.9766 34.6211 35.9657 36.6042 36.9282 39.4791 41.6550 41.8281 42.0635 42.6384 43.0090 43.5589 43.7427 43.8101 43.9022 43.9809 44.0287 44.2954 44.4698 44.6154 44.9307 45.1834 45.4369 45.6739 45.8892 45.9265 46.5226 46.9573 47.2359 47.6748 48.6481 48.9950 49.5746 49.8424 52.1989 56.6270 60.4006 61.1178 61.7326 61.7818 62.7959 64.7444 65.2714 66.6346 67.9769 68.2293 69.0121 69.6573 70.1045 72.6142 74.1801 75.7665 77.8215 78.7812 84.0508 85.2469 85.8168 266.9341 683.6419 684.0213 686.9918 689.6565 693.1116 694.0711 886.6268 887.4574 895.2978 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.767122 -0.385096 -0.399344 -0.359615 -0.763868 0.526987 0.544093 0.466059 0.468590 0.469571 -0.858057 0.470748 -0.877494 0.510865 0.505515 0.513953 -0.837474 0.480929 -0.834559 0.462930 -0.828427 0.471372 0.485198 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2329 9.3851 9.3993 9.3596 8.7639 0.4730 0.4559 0.5339 0.5314 0.5304 8.8581 0.5293 8.8775 0.4891 0.4945 0.4860 8.8375 0.5191 8.8346 0.5371 8.8284 0.5286 0.5148 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 1.0000 0.7671 -0.3851 -0.3993 -0.3596 -0.7639 0.5270 0.5441 0.4661 0.4686 0.4696 -0.8581 0.4707 -0.8775 0.5109 0.5055 0.5140 -0.8375 0.4809 -0.8346 0.4629 -0.8284 0.4714 0.4852 3.5526 1.0270 1.0135 1.0525 1.8736 0.7446 0.7058 0.7721 0.7651 0.7636 1.7258 0.7641 1.7207 0.7630 0.7685 0.7631 1.7423 0.7724 1.7214 0.7700 1.7392 0.7618 0.7498 3.5526 1.0270 1.0135 1.0525 1.8736 0.7446 0.7058 0.7721 0.7651 0.7636 1.7258 0.7641 1.7207 0.7630 0.7685 0.7631 1.7423 0.7724 1.7214 0.7700 1.7392 0.7618 0.7498 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9343 0.8199 1.0006 0.7379 0.1541 0.3592 0.7365 0.5843 0.3393 0.7555 0.7632 0.7617 0.7595 0.5788 0.5236 0.5536 0.2371 0.1839 0.2050 0.7151 0.7670 0.7601 0 1 0 2 0 3 0 4 2 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007336030 -781.984341060579 -3.54983 2.44557 -1.10426 1.88989 -1.16333 0.72656 0.10027 -0.19706 -0.09679 1.32539 3.36887