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:-.0468,-.3818,-.2895;-.8162,-1.1616,.5436;-.8423,.0755,-1.3673;.528,.6854,.3723;1.0756,-1.2015,-.8639;-2.2677,.8175,-.9168;2.1448,-.8403,-.8519;5.8037,-2.0743,.3966;-1.6436,3.7951,.8809;-3.1028,-1.2078,1.3472;3.3518,-.4696,-.8465;3.4552,.4727,-.6795;-2.9568,1.2435,-.3495;-2.4711,1.948,.2256;3.9626,-.9636,-.2297;-3.3636,.5063,.2565;-1.6597,2.8531,1.0755;-.7465,2.5558,1.1588;4.9939,-1.6978,.7502;4.7199,-2.261,1.4781;-3.8149,-.6159,1.0815;-4.4049,-.5028,1.8321;.8593,-1.7258,-1.6435; 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 654.4067685530 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 1.862e-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 0.012 sec Total time needed 0.142 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:-.0468,-.3818,-.2895;-.8162,-1.1616,.5436;-.8423,.0755,-1.3673;.528,.6854,.3723;1.0756,-1.2015,-.8639;-2.2677,.8175,-.9168;2.1448,-.8403,-.8519;5.8037,-2.0743,.3966;-1.6436,3.7951,.8809;-3.1028,-1.2078,1.3472;3.3518,-.4696,-.8465;3.4552,.4727,-.6795;-2.9568,1.2435,-.3495;-2.4711,1.948,.2256;3.9626,-.9636,-.2297;-3.3636,.5063,.2565;-1.6597,2.8531,1.0755;-.7465,2.5558,1.1588;4.9939,-1.6978,.7502;4.7199,-2.261,1.4781;-3.8149,-.6159,1.0815;-4.4049,-.5028,1.8321;.8593,-1.7258,-1.6435; -782.04723038 654.40676855 -1436.45399893 -2374.55182166 938.09782274 -1559.38055550 777.33332513 2.00606420 45.999986681474 45.999986681474 91.999973362947 -49.270078876246 -4.186545829200 -53.456624705446 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 -685.5361 -685.2048 -684.9792 -535.9108 -535.1213 -535.0752 -534.9629 -534.9558 -534.5686 -195.9324 -39.3243 -38.0955 -37.8493 -36.3907 -35.5614 -35.0393 -34.8383 -34.7727 -34.3926 -21.8653 -21.7981 -21.5907 -21.3271 -20.9308 -20.8593 -20.7798 -20.4112 -19.7164 -18.9240 -18.7110 -17.8438 -17.4312 -16.7340 -16.6054 -16.4555 -16.2441 -16.1512 -15.7544 -15.6858 -15.5192 -15.0319 -14.8590 -14.8315 -14.7225 -14.6339 -14.3478 -0.8912 -0.5660 -0.2371 0.1535 0.7496 1.6848 1.8745 1.9609 2.0555 4.0543 4.2146 4.4983 4.6586 5.3695 5.6839 5.9707 7.1145 8.0717 9.1154 10.2703 11.3846 16.6436 17.6356 17.8973 18.9698 19.1172 19.1823 19.9033 20.2899 20.6937 21.0776 21.8542 21.9957 22.0305 22.5377 22.7902 22.9433 23.1155 23.5624 24.4776 25.0274 25.9758 26.4438 26.8765 27.2205 27.4873 27.9041 27.9939 28.3799 28.7488 28.9165 29.0875 29.3066 29.8463 30.2498 30.5673 30.9448 31.4436 31.5883 32.2343 32.3203 33.1159 33.6211 34.1940 34.5386 35.5210 36.4457 36.6138 38.3619 41.5866 41.9422 42.0160 42.3773 43.1603 43.6112 43.7128 43.7938 43.8959 43.9023 43.9961 44.2289 44.4156 44.5670 44.7203 45.2396 45.4127 45.6317 45.6682 45.8776 46.1856 46.6617 47.1662 47.8532 48.4678 48.8198 49.0117 49.6744 52.5170 56.6159 60.1095 61.1693 61.3719 61.4858 63.2304 64.3006 64.7785 66.3631 67.5059 68.2748 68.4892 68.5637 69.9562 72.4661 73.5786 74.7519 77.6283 78.4455 84.3565 85.2895 85.7019 267.0783 683.4678 683.6592 687.0460 689.1515 692.8486 693.6902 886.4254 887.3247 895.7435 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 0.751380 -0.361962 -0.403545 -0.380053 -0.762419 0.518215 0.548227 0.463349 0.470903 0.477539 -0.870205 0.471035 -0.855024 0.511497 0.500446 0.518180 -0.833277 0.475856 -0.830688 0.461288 -0.831581 0.471554 0.489284 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 4.2486 9.3620 9.4035 9.3801 8.7624 0.4818 0.4518 0.5367 0.5291 0.5225 8.8702 0.5290 8.8550 0.4885 0.4996 0.4818 8.8333 0.5241 8.8307 0.5387 8.8316 0.5284 0.5107 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 0.7514 -0.3620 -0.4035 -0.3801 -0.7624 0.5182 0.5482 0.4633 0.4709 0.4775 -0.8702 0.4710 -0.8550 0.5115 0.5004 0.5182 -0.8333 0.4759 -0.8307 0.4613 -0.8316 0.4716 0.4893 3.5825 1.0528 1.0119 1.0259 1.8783 0.7548 0.7039 0.7686 0.7631 0.7653 1.7073 0.7644 1.7587 0.7623 0.7747 0.7542 1.7396 0.7686 1.7236 0.7706 1.7418 0.7627 0.7462 3.5825 1.0528 1.0119 1.0259 1.8783 0.7548 0.7039 0.7686 0.7631 0.7653 1.7073 0.7644 1.7587 0.7623 0.7747 0.7542 1.7396 0.7686 1.7236 0.7706 1.7418 0.7627 0.7462 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9977 0.8359 0.9566 0.7205 0.1313 0.3867 0.7330 0.6183 0.3070 0.7675 0.7605 0.7397 0.7589 0.5950 0.5394 0.5280 0.2202 0.1754 0.2236 0.7372 0.7692 0.7593 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 -0.007452953 -781.983624486408 4.01779 -2.73684 1.28095 1.61547 -1.51764 0.09783 3.44890 -2.46241 0.98649 1.61974 4.11706 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:-.0483,-.3845,-.2872;-.8169,-1.1665,.5447;-.8457,.0723,-1.3637;.5273,.6824,.3748;1.0761,-1.2028,-.8638;-2.2689,.8161,-.9173;2.1452,-.8417,-.8512;5.8042,-2.0736,.3951;-1.6402,3.7943,.8826;-3.1036,-1.207,1.3437;3.3521,-.4689,-.8471;3.4528,.4738,-.68;-2.957,1.2456,-.351;-2.47,1.951,.2216;3.9634,-.9615,-.2291;-3.3626,.5108,.2582;-1.659,2.8525,1.0766;-.7463,2.5535,1.1597;4.9955,-1.6953,.7494;4.7208,-2.2582,1.4774;-3.8155,-.614,1.0796;-4.4049,-.5021,1.8306;.8594,-1.727,-1.6432; 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 654.3385468056 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 1.866e-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 0.028 sec Total time needed 0.042 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:-.0483,-.3845,-.2872;-.8169,-1.1665,.5447;-.8457,.0723,-1.3637;.5273,.6824,.3748;1.0761,-1.2028,-.8638;-2.2689,.8161,-.9173;2.1452,-.8417,-.8512;5.8042,-2.0736,.3951;-1.6402,3.7943,.8826;-3.1036,-1.207,1.3437;3.3521,-.4689,-.8471;3.4528,.4738,-.68;-2.957,1.2456,-.351;-2.47,1.951,.2216;3.9634,-.9615,-.2291;-3.3626,.5108,.2582;-1.659,2.8525,1.0766;-.7463,2.5535,1.1597;4.9955,-1.6953,.7494;4.7208,-2.2582,1.4774;-3.8155,-.614,1.0796;-4.4049,-.5021,1.8306;.8594,-1.727,-1.6432; -782.04722451 654.33854681 -1436.38577131 -2374.40788478 938.02211346 -1559.37842288 777.33119837 2.00606695 45.999986006479 45.999986006479 91.999972012958 -49.269704185002 -4.186491368545 -53.456195553547 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 -685.5450 -685.2137 -684.9876 -535.9129 -535.1224 -535.0785 -534.9619 -534.9540 -534.5696 -195.9447 -39.3306 -38.1035 -37.8568 -36.3942 -35.5570 -35.0426 -34.8395 -34.7703 -34.3911 -21.8669 -21.7981 -21.5886 -21.3244 -20.9275 -20.8595 -20.7794 -20.4111 -19.7197 -18.9280 -18.7179 -17.8469 -17.4326 -16.7374 -16.6069 -16.4617 -16.2478 -16.1543 -15.7585 -15.6913 -15.5249 -15.0397 -14.8591 -14.8341 -14.7232 -14.6347 -14.3482 -0.8928 -0.5663 -0.2367 0.1533 0.7499 1.6848 1.8724 1.9622 2.0545 4.0498 4.2108 4.4996 4.6529 5.3591 5.6806 5.9626 7.1100 8.0470 9.1039 10.2663 11.3689 16.6347 17.6364 17.8870 18.9664 19.1214 19.1813 19.8993 20.2869 20.6953 21.0740 21.8545 21.9969 22.0341 22.5398 22.7909 22.9423 23.1187 23.5631 24.4788 25.0239 25.9741 26.4408 26.8725 27.2168 27.4793 27.9022 27.9956 28.3811 28.7466 28.9094 29.0833 29.3006 29.8507 30.2414 30.5570 30.9510 31.4386 31.5774 32.2317 32.3140 33.1028 33.6237 34.1839 34.5460 35.5234 36.4550 36.6168 38.3609 41.5700 41.9258 42.0053 42.3713 43.1606 43.6099 43.7142 43.7950 43.8897 43.8959 43.9920 44.2285 44.4152 44.5624 44.7166 45.2254 45.4096 45.6277 45.6710 45.8735 46.1773 46.6447 47.1590 47.8468 48.4693 48.8146 49.0071 49.6711 52.4873 56.5556 60.1128 61.1687 61.3755 61.4839 63.2166 64.2933 64.7813 66.3401 67.5035 68.2768 68.4873 68.5665 69.9287 72.4651 73.5816 74.7323 77.5937 78.4279 84.3326 85.2678 85.7114 267.0450 683.4689 683.6574 687.0466 689.1482 692.8450 693.6857 886.4206 887.3113 895.7288 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 0.752562 -0.361730 -0.403492 -0.380165 -0.763267 0.518193 0.548037 0.463389 0.470830 0.477503 -0.870128 0.470928 -0.854748 0.511313 0.500382 0.517924 -0.833130 0.475751 -0.830603 0.461248 -0.831546 0.471528 0.489223 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 4.2474 9.3617 9.4035 9.3802 8.7633 0.4818 0.4520 0.5366 0.5292 0.5225 8.8701 0.5291 8.8547 0.4887 0.4996 0.4821 8.8331 0.5242 8.8306 0.5388 8.8315 0.5285 0.5108 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 0.7526 -0.3617 -0.4035 -0.3802 -0.7633 0.5182 0.5480 0.4634 0.4708 0.4775 -0.8701 0.4709 -0.8547 0.5113 0.5004 0.5179 -0.8331 0.4758 -0.8306 0.4612 -0.8315 0.4715 0.4892 3.5809 1.0532 1.0120 1.0258 1.8772 0.7548 0.7042 0.7686 0.7631 0.7654 1.7075 0.7645 1.7590 0.7626 0.7747 0.7544 1.7399 0.7687 1.7237 0.7706 1.7418 0.7627 0.7463 3.5809 1.0532 1.0120 1.0258 1.8772 0.7548 0.7042 0.7686 0.7631 0.7654 1.7075 0.7645 1.7590 0.7626 0.7747 0.7544 1.7399 0.7687 1.7237 0.7706 1.7418 0.7627 0.7463 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9980 0.8358 0.9564 0.7191 0.1314 0.3868 0.7330 0.6182 0.3071 0.7674 0.7606 0.7396 0.7590 0.5950 0.5395 0.5283 0.2203 0.1755 0.2236 0.7373 0.7692 0.7594 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 -0.007452763 -781.983634513881 4.03048 -2.74852 1.28197 1.64321 -1.54033 0.10288 3.43003 -2.44633 0.98370 1.61916 4.11558 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:-.0534,-.3962,-.2764;-.8175,-1.1854,.5521;-.8575,.0595,-1.3486;.5245,.6701,.3856;1.0773,-1.2084,-.8624;-2.2678,.8184,-.9178;2.1449,-.8459,-.8513;5.8063,-2.0687,.3893;-1.6253,3.7915,.8866;-3.1053,-1.2016,1.3302;3.3518,-.4657,-.8486;3.444,.4776,-.6793;-2.9576,1.2551,-.3578;-2.4719,1.9554,.2213;3.9668,-.9551,-.2306;-3.3694,.5213,.2474;-1.6537,2.85,1.0798;-.743,2.5443,1.1623;5.0009,-1.685,.7462;4.7248,-2.2466,1.4746;-3.8169,-.6058,1.0721;-4.4028,-.4962,1.8262;.8584,-1.7335,-1.6403; 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 654.1411044455 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 1.879e-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 0.017 sec Total time needed 0.023 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:-.0534,-.3962,-.2764;-.8175,-1.1854,.5521;-.8575,.0595,-1.3486;.5245,.6701,.3856;1.0773,-1.2084,-.8624;-2.2678,.8184,-.9178;2.1449,-.8459,-.8513;5.8063,-2.0687,.3893;-1.6253,3.7915,.8866;-3.1053,-1.2016,1.3302;3.3518,-.4657,-.8486;3.444,.4776,-.6793;-2.9576,1.2551,-.3578;-2.4719,1.9554,.2213;3.9668,-.9551,-.2306;-3.3694,.5213,.2474;-1.6537,2.85,1.0798;-.743,2.5443,1.1623;5.0009,-1.685,.7462;4.7248,-2.2466,1.4746;-3.8169,-.6058,1.0721;-4.4028,-.4962,1.8262;.8584,-1.7335,-1.6403; -782.04714979 654.14110445 -1436.18825424 -2373.98600468 937.79775044 -1559.36836771 777.32121791 2.00607977 45.999980268912 45.999980268912 91.999960537824 -49.268371572194 -4.186298240382 -53.454669812577 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 -685.5814 -685.2412 -685.0171 -535.9231 -535.1202 -535.0792 -534.9580 -534.9344 -534.5727 -195.9797 -39.3550 -38.1323 -37.8843 -36.4063 -35.5379 -35.0443 -34.8392 -34.7607 -34.3829 -21.8765 -21.8010 -21.5811 -21.3146 -20.9116 -20.8527 -20.7782 -20.4105 -19.7317 -18.9455 -18.7418 -17.8601 -17.4365 -16.7510 -16.6138 -16.4837 -16.2613 -16.1619 -15.7728 -15.7106 -15.5394 -15.0669 -14.8526 -14.8317 -14.7204 -14.6362 -14.3496 -0.8998 -0.5664 -0.2363 0.1523 0.7525 1.6851 1.8687 1.9653 2.0518 4.0365 4.2044 4.4998 4.6317 5.3309 5.6790 5.9379 7.0955 7.9729 9.0716 10.2519 11.3251 16.6031 17.6357 17.8701 18.9491 19.1134 19.1770 19.8872 20.2778 20.7039 21.0622 21.8534 22.0025 22.0480 22.5457 22.7812 22.9362 23.1220 23.5695 24.4904 25.0218 25.9710 26.4275 26.8727 27.1994 27.4806 27.8917 27.9927 28.3860 28.7585 28.8893 29.0664 29.2802 29.8492 30.2027 30.5251 30.9752 31.4238 31.5539 32.2243 32.2816 33.0742 33.6278 34.1528 34.5718 35.5524 36.4955 36.6224 38.3790 41.5171 41.8827 41.9616 42.3479 43.1584 43.6034 43.7241 43.8040 43.8853 43.8991 43.9901 44.2229 44.4132 44.5502 44.7085 45.1854 45.3917 45.6099 45.6791 45.8500 46.1414 46.5988 47.1358 47.8269 48.4642 48.7899 48.9956 49.6722 52.3902 56.3618 60.1219 61.1672 61.3726 61.4788 63.1912 64.2686 64.7896 66.2644 67.5094 68.2712 68.4816 68.5687 69.8511 72.4828 73.6270 74.6621 77.4773 78.3826 84.2664 85.2113 85.7404 266.9442 683.4797 683.6531 687.0124 689.1441 692.8031 693.6741 886.4053 887.2783 895.6833 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 0.756349 -0.360720 -0.403350 -0.380311 -0.765727 0.518114 0.547429 0.463443 0.470656 0.477557 -0.869980 0.470456 -0.854292 0.511174 0.500154 0.517673 -0.833063 0.475408 -0.830308 0.461164 -0.832289 0.471515 0.488948 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 4.2437 9.3607 9.4034 9.3803 8.7657 0.4819 0.4526 0.5366 0.5293 0.5224 8.8700 0.5295 8.8543 0.4888 0.4998 0.4823 8.8331 0.5246 8.8303 0.5388 8.8323 0.5285 0.5111 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 0.7563 -0.3607 -0.4034 -0.3803 -0.7657 0.5181 0.5474 0.4634 0.4707 0.4776 -0.8700 0.4705 -0.8543 0.5112 0.5002 0.5177 -0.8331 0.4754 -0.8303 0.4612 -0.8323 0.4715 0.4889 3.5754 1.0550 1.0122 1.0259 1.8741 0.7548 0.7050 0.7685 0.7632 0.7656 1.7076 0.7649 1.7600 0.7628 0.7748 0.7547 1.7398 0.7691 1.7241 0.7706 1.7408 0.7628 0.7465 3.5754 1.0550 1.0122 1.0259 1.8741 0.7548 0.7050 0.7685 0.7632 0.7656 1.7076 0.7649 1.7600 0.7628 0.7748 0.7547 1.7398 0.7691 1.7241 0.7706 1.7408 0.7628 0.7465 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9991 0.8350 0.9559 0.7143 0.1322 0.3878 0.7333 0.6175 0.3070 0.7674 0.7608 0.7391 0.7593 0.5948 0.5402 0.5297 0.2199 0.1757 0.2228 0.7374 0.7693 0.7594 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 -0.007452019 -781.983605514248 4.06713 -2.78768 1.27944 1.75144 -1.63493 0.11651 3.33881 -2.37310 0.96571 1.60722 4.08522 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:-.0532,-.3974,-.275;-.8164,-1.1864,.554;-.8565,.0593,-1.3474;.5238,.6687,.3874;1.0764,-1.2095,-.8612;-2.267,.818,-.9177;2.1434,-.8462,-.8514;5.8066,-2.0667,.3884;-1.6235,3.7918,.8876;-3.1065,-1.2019,1.3277;3.3504,-.4658,-.8487;3.443,.4774,-.6795;-2.957,1.2555,-.3587;-2.4704,1.9571,.2181;3.9664,-.9552,-.2321;-3.3682,.5233,.2487;-1.6533,2.8499,1.0797;-.7434,2.5427,1.1644;5.0011,-1.6837,.7452;4.7261,-2.2446,1.4745;-3.8179,-.6054,1.0705;-4.4035,-.4964,1.825;.8574,-1.7352,-1.6389; 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 654.2056060483 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 1.876e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.129 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:-.0532,-.3974,-.275;-.8164,-1.1864,.554;-.8565,.0593,-1.3474;.5238,.6687,.3874;1.0764,-1.2095,-.8612;-2.267,.818,-.9177;2.1434,-.8462,-.8514;5.8066,-2.0667,.3884;-1.6235,3.7918,.8876;-3.1065,-1.2019,1.3277;3.3504,-.4658,-.8487;3.443,.4774,-.6795;-2.957,1.2555,-.3587;-2.4704,1.9571,.2181;3.9664,-.9552,-.2321;-3.3682,.5233,.2487;-1.6533,2.8499,1.0797;-.7434,2.5427,1.1644;5.0011,-1.6837,.7452;4.7261,-2.2446,1.4745;-3.8179,-.6054,1.0705;-4.4035,-.4964,1.825;.8574,-1.7352,-1.6389; -782.04717789 654.20560605 -1436.25278394 -2374.11368744 937.86090350 -1559.37169408 777.32451619 2.00607553 45.999979353993 45.999979353993 91.999958707986 -49.268756624064 -4.186349867817 -53.455106491880 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 -685.5784 -685.2392 -685.0145 -535.9243 -535.1252 -535.0805 -534.9578 -534.9364 -534.5718 -195.9766 -39.3566 -38.1326 -37.8849 -36.4072 -35.5421 -35.0430 -34.8384 -34.7638 -34.3844 -21.8783 -21.8012 -21.5857 -21.3169 -20.9132 -20.8536 -20.7767 -20.4110 -19.7336 -18.9484 -18.7418 -17.8601 -17.4370 -16.7513 -16.6138 -16.4821 -16.2627 -16.1628 -15.7736 -15.7110 -15.5384 -15.0661 -14.8530 -14.8323 -14.7211 -14.6382 -14.3495 -0.9002 -0.5659 -0.2368 0.1509 0.7520 1.6846 1.8690 1.9652 2.0527 4.0376 4.2078 4.5008 4.6328 5.3340 5.6812 5.9350 7.0972 7.9830 9.0771 10.2530 11.3351 16.5997 17.6333 17.8673 18.9497 19.1172 19.1774 19.8897 20.2805 20.7045 21.0650 21.8522 22.0020 22.0422 22.5446 22.7824 22.9372 23.1227 23.5695 24.4891 25.0233 25.9649 26.4254 26.8713 27.1980 27.4774 27.8935 27.9962 28.3834 28.7562 28.8909 29.0704 29.2808 29.8432 30.2027 30.5267 30.9743 31.4257 31.5514 32.2222 32.2809 33.0764 33.6276 34.1631 34.5672 35.5527 36.4948 36.6238 38.3808 41.5305 41.8944 41.9681 42.3498 43.1637 43.6040 43.7244 43.8045 43.8864 43.8970 43.9892 44.2246 44.4131 44.5521 44.7096 45.1935 45.3949 45.6086 45.6721 45.8497 46.1385 46.6088 47.1377 47.8285 48.4726 48.7907 49.0015 49.6694 52.3994 56.3895 60.1138 61.1654 61.3720 61.4812 63.2064 64.2705 64.7905 66.2719 67.5120 68.2674 68.4840 68.5680 69.8670 72.4932 73.6225 74.6515 77.4942 78.3934 84.2832 85.2256 85.7339 266.9622 683.4788 683.6534 687.0131 689.1448 692.8036 693.6734 886.4087 887.2909 895.6931 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 0.755364 -0.360477 -0.403328 -0.380016 -0.765296 0.518087 0.547554 0.463417 0.470678 0.477510 -0.870180 0.470480 -0.854165 0.511083 0.500190 0.517564 -0.833129 0.475440 -0.830344 0.461180 -0.832179 0.471508 0.489060 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 4.2446 9.3605 9.4033 9.3800 8.7653 0.4819 0.4524 0.5366 0.5293 0.5225 8.8702 0.5295 8.8542 0.4889 0.4998 0.4824 8.8331 0.5246 8.8303 0.5388 8.8322 0.5285 0.5109 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 0.7554 -0.3605 -0.4033 -0.3800 -0.7653 0.5181 0.5476 0.4634 0.4707 0.4775 -0.8702 0.4705 -0.8542 0.5111 0.5002 0.5176 -0.8331 0.4754 -0.8303 0.4612 -0.8322 0.4715 0.4891 3.5767 1.0552 1.0121 1.0262 1.8746 0.7548 0.7049 0.7685 0.7632 0.7656 1.7073 0.7648 1.7600 0.7630 0.7748 0.7548 1.7398 0.7690 1.7240 0.7706 1.7409 0.7628 0.7464 3.5767 1.0552 1.0121 1.0262 1.8746 0.7548 0.7049 0.7685 0.7632 0.7656 1.7073 0.7648 1.7600 0.7630 0.7748 0.7548 1.7398 0.7690 1.7240 0.7706 1.7409 0.7628 0.7464 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.9994 0.8349 0.9563 0.7149 0.1322 0.3879 0.7332 0.6175 0.3067 0.7674 0.7608 0.7392 0.7593 0.5948 0.5403 0.5297 0.2199 0.1757 0.2229 0.7374 0.7693 0.7594 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 -0.007452518 -781.983616510049 4.06670 -2.78458 1.28212 1.75966 -1.64249 0.11717 3.32639 -2.36241 0.96398 1.60836 4.08813 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:-.0533,-.4023,-.2702;-.816,-1.1906,.5589;-.8533,.0582,-1.3435;.521,.6626,.3944;1.0729,-1.2145,-.8561;-2.2614,.8199,-.9167;2.138,-.8493,-.8481;5.8088,-2.0598,.3831;-1.6152,3.7921,.8904;-3.1105,-1.2017,1.3186;3.3451,-.4665,-.8498;3.4377,.4769,-.683;-2.9543,1.2583,-.3618;-2.4677,1.9597,.2149;3.9635,-.9529,-.2341;-3.3684,.5275,.2453;-1.6503,2.8496,1.0802;-.743,2.5369,1.1712;5.0036,-1.6777,.7411;4.7323,-2.2365,1.4735;-3.8213,-.6031,1.0644;-4.405,-.4952,1.8206;.8545,-1.7424,-1.6327; 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 654.4046106563 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 1.870e-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 0.031 sec Total time needed 0.055 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:-.0533,-.4023,-.2702;-.816,-1.1906,.5589;-.8533,.0582,-1.3435;.521,.6626,.3944;1.0729,-1.2145,-.8561;-2.2614,.8199,-.9167;2.138,-.8493,-.8481;5.8088,-2.0598,.3831;-1.6152,3.7921,.8904;-3.1105,-1.2017,1.3186;3.3451,-.4665,-.8498;3.4377,.4769,-.683;-2.9543,1.2583,-.3618;-2.4677,1.9597,.2149;3.9635,-.9529,-.2341;-3.3684,.5275,.2453;-1.6503,2.8496,1.0802;-.743,2.5369,1.1712;5.0036,-1.6777,.7411;4.7323,-2.2365,1.4735;-3.8213,-.6031,1.0644;-4.405,-.4952,1.8206;.8545,-1.7424,-1.6327; -782.04725298 654.40461066 -1436.45186364 -2374.50300942 938.05114578 -1559.38070366 777.33345067 2.00606407 45.999976376012 45.999976376012 91.999952752024 -49.269835770901 -4.186490009692 -53.456325780592 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 -685.5779 -685.2399 -685.0147 -535.9266 -535.1440 -535.0767 -534.9541 -534.9363 -534.5690 -195.9699 -39.3642 -38.1368 -37.8904 -36.4090 -35.5572 -35.0373 -34.8350 -34.7741 -34.3880 -21.8862 -21.8025 -21.6027 -21.3263 -20.9144 -20.8554 -20.7720 -20.4113 -19.7424 -18.9595 -18.7443 -17.8612 -17.4389 -16.7539 -16.6146 -16.4800 -16.2698 -16.1642 -15.7790 -15.7160 -15.5397 -15.0677 -14.8559 -14.8325 -14.7208 -14.6441 -14.3480 -0.9012 -0.5652 -0.2367 0.1453 0.7487 1.6852 1.8712 1.9666 2.0550 4.0401 4.2137 4.4994 4.6350 5.3478 5.6879 5.9288 7.0983 8.0130 9.0851 10.2521 11.3589 16.5902 17.6315 17.8680 18.9482 19.1215 19.1797 19.8878 20.2897 20.7064 21.0749 21.8483 22.0037 22.0308 22.5412 22.7814 22.9394 23.1212 23.5719 24.4895 25.0292 25.9500 26.4176 26.8673 27.1930 27.4750 27.8994 28.0017 28.3835 28.7542 28.8900 29.0746 29.2807 29.8186 30.2011 30.5247 30.9692 31.4294 31.5520 32.2139 32.2815 33.0852 33.6276 34.1886 34.5573 35.5615 36.4975 36.6224 38.3932 41.5598 41.9231 41.9795 42.3532 43.1718 43.6119 43.7242 43.8041 43.8940 43.8995 43.9917 44.2267 44.4144 44.5575 44.7125 45.2129 45.3966 45.5964 45.6532 45.8460 46.1296 46.6279 47.1423 47.8338 48.4881 48.7901 49.0156 49.6642 52.4231 56.4736 60.0876 61.1659 61.3686 61.4863 63.2417 64.2685 64.7939 66.2969 67.5303 68.2601 68.4894 68.5693 69.9110 72.5087 73.6300 74.6190 77.5421 78.4217 84.3172 85.2627 85.7150 267.0093 683.4839 683.6561 687.0047 689.1462 692.7960 693.6766 886.4096 887.3183 895.7102 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 0.752939 -0.359898 -0.403442 -0.379338 -0.763942 0.518048 0.547813 0.463406 0.470753 0.477409 -0.870335 0.470405 -0.854009 0.510996 0.500122 0.517463 -0.833377 0.475465 -0.830453 0.461145 -0.832131 0.471466 0.489494 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 4.2471 9.3599 9.4034 9.3793 8.7639 0.4820 0.4522 0.5366 0.5292 0.5226 8.8703 0.5296 8.8540 0.4890 0.4999 0.4825 8.8334 0.5245 8.8305 0.5389 8.8321 0.5285 0.5105 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 0.7529 -0.3599 -0.4034 -0.3793 -0.7639 0.5180 0.5478 0.4634 0.4708 0.4774 -0.8703 0.4704 -0.8540 0.5110 0.5001 0.5175 -0.8334 0.4755 -0.8305 0.4611 -0.8321 0.4715 0.4895 3.5798 1.0558 1.0118 1.0268 1.8763 0.7549 0.7047 0.7686 0.7632 0.7657 1.7071 0.7649 1.7602 0.7631 0.7750 0.7550 1.7394 0.7690 1.7238 0.7707 1.7410 0.7628 0.7461 3.5798 1.0558 1.0118 1.0268 1.8763 0.7549 0.7047 0.7686 0.7632 0.7657 1.7071 0.7649 1.7602 0.7631 0.7750 0.7550 1.7394 0.7690 1.7238 0.7707 1.7410 0.7628 0.7461 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0001 0.8343 0.9571 0.7170 0.1327 0.3883 0.7328 0.6172 0.3062 0.7674 0.7607 0.7392 0.7594 0.5952 0.5407 0.5299 0.2198 0.1755 0.2229 0.7373 0.7693 0.7595 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 -0.007454821 -781.983628311570 4.07136 -2.78206 1.28929 1.79387 -1.67485 0.11903 3.28679 -2.32857 0.95822 1.61079 4.09430 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:-.0549,-.4052,-.268;-.819,-1.1928,.5606;-.8544,.0551,-1.3421;.5201,.6599,.3961;1.0717,-1.2177,-.8532;-2.2592,.8211,-.9169;2.136,-.8508,-.8482;5.8104,-2.0559,.3807;-1.6103,3.7914,.8924;-3.1127,-1.2012,1.3141;3.3431,-.4662,-.8502;3.435,.4774,-.6835;-2.9526,1.2603,-.363;-2.4664,1.9607,.2153;3.9636,-.9521,-.2362;-3.3687,.5296,.2426;-1.6482,2.8491,1.0818;-.7417,2.5344,1.1749;5.0055,-1.6739,.7398;4.7361,-2.2318,1.4735;-3.8229,-.6015,1.061;-4.4058,-.4936,1.8177;.853,-1.7472,-1.6285; 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 654.4124543965 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 1.871e-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 0.010 sec Total time needed 0.017 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:-.0549,-.4052,-.268;-.819,-1.1928,.5606;-.8544,.0551,-1.3421;.5201,.6599,.3961;1.0717,-1.2177,-.8532;-2.2592,.8211,-.9169;2.136,-.8508,-.8482;5.8104,-2.0559,.3807;-1.6103,3.7914,.8924;-3.1127,-1.2012,1.3141;3.3431,-.4662,-.8502;3.435,.4774,-.6835;-2.9526,1.2603,-.363;-2.4664,1.9607,.2153;3.9636,-.9521,-.2362;-3.3687,.5296,.2426;-1.6482,2.8491,1.0818;-.7417,2.5344,1.1749;5.0055,-1.6739,.7398;4.7361,-2.2318,1.4735;-3.8229,-.6015,1.061;-4.4058,-.4936,1.8177;.853,-1.7472,-1.6285; -782.04726440 654.41245440 -1436.45971880 -2374.51444080 938.05472200 -1559.37863368 777.33136927 2.00606678 45.999976287888 45.999976287888 91.999952575777 -49.269597301608 -4.186459075495 -53.456056377103 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 -685.5820 -685.2437 -685.0206 -535.9271 -535.1457 -535.0758 -534.9532 -534.9346 -534.5691 -195.9768 -39.3665 -38.1393 -37.8946 -36.4093 -35.5563 -35.0374 -34.8344 -34.7742 -34.3869 -21.8881 -21.8028 -21.6040 -21.3273 -20.9113 -20.8556 -20.7704 -20.4106 -19.7448 -18.9618 -18.7468 -17.8621 -17.4389 -16.7553 -16.6156 -16.4823 -16.2723 -16.1648 -15.7816 -15.7185 -15.5412 -15.0722 -14.8549 -14.8318 -14.7207 -14.6464 -14.3480 -0.9008 -0.5654 -0.2351 0.1442 0.7479 1.6868 1.8716 1.9686 2.0548 4.0368 4.2123 4.4969 4.6315 5.3443 5.6867 5.9268 7.0940 8.0077 9.0735 10.2464 11.3479 16.5873 17.6315 17.8665 18.9452 19.1199 19.1802 19.8896 20.2905 20.7077 21.0739 21.8457 22.0064 22.0338 22.5398 22.7811 22.9386 23.1210 23.5712 24.4882 25.0288 25.9509 26.4160 26.8686 27.1920 27.4778 27.9015 28.0018 28.3795 28.7546 28.8903 29.0730 29.2806 29.8152 30.1991 30.5231 30.9705 31.4238 31.5507 32.2157 32.2732 33.0805 33.6312 34.1840 34.5615 35.5617 36.5030 36.6176 38.4000 41.5514 41.9147 41.9719 42.3496 43.1717 43.6072 43.7269 43.8068 43.8954 43.9011 43.9923 44.2255 44.4146 44.5581 44.7136 45.2025 45.3919 45.5898 45.6507 45.8441 46.1258 46.6108 47.1368 47.8354 48.4883 48.7893 49.0148 49.6668 52.4121 56.4597 60.0941 61.1686 61.3703 61.4855 63.2309 64.2551 64.7858 66.2862 67.5353 68.2635 68.4891 68.5726 69.9027 72.5012 73.6406 74.6095 77.5280 78.4134 84.3010 85.2479 85.7150 266.9939 683.4864 683.6537 687.0008 689.1418 692.7910 693.6705 886.4039 887.3090 895.7005 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 0.753514 -0.359932 -0.403540 -0.379467 -0.763800 0.518075 0.547798 0.463364 0.470740 0.477404 -0.870504 0.470390 -0.854016 0.511026 0.500114 0.517442 -0.833420 0.475424 -0.830436 0.461152 -0.832232 0.471435 0.489473 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 4.2465 9.3599 9.4035 9.3795 8.7638 0.4819 0.4522 0.5366 0.5293 0.5226 8.8705 0.5296 8.8540 0.4890 0.4999 0.4826 8.8334 0.5246 8.8304 0.5388 8.8322 0.5286 0.5105 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 0.7535 -0.3599 -0.4035 -0.3795 -0.7638 0.5181 0.5478 0.4634 0.4707 0.4774 -0.8705 0.4704 -0.8540 0.5110 0.5001 0.5174 -0.8334 0.4754 -0.8304 0.4612 -0.8322 0.4714 0.4895 3.5790 1.0558 1.0117 1.0267 1.8766 0.7548 0.7047 0.7686 0.7632 0.7658 1.7068 0.7649 1.7603 0.7631 0.7750 0.7550 1.7393 0.7691 1.7239 0.7707 1.7408 0.7629 0.7461 3.5790 1.0558 1.0117 1.0267 1.8766 0.7548 0.7047 0.7686 0.7632 0.7658 1.7068 0.7649 1.7603 0.7631 0.7750 0.7550 1.7393 0.7691 1.7239 0.7707 1.7408 0.7629 0.7461 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.9999 0.8339 0.9569 0.7169 0.1329 0.3887 0.7328 0.6170 0.3058 0.7675 0.7607 0.7391 0.7594 0.5952 0.5408 0.5301 0.2196 0.1755 0.2228 0.7373 0.7693 0.7595 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 -0.007455528 -781.983628524629 4.08690 -2.79286 1.29404 1.81477 -1.69484 0.11993 3.27226 -2.31632 0.95594 1.61330 4.10069 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:-.0549,-.4052,-.268;-.819,-1.1928,.5606;-.8544,.0551,-1.3421;.5201,.6599,.3961;1.0717,-1.2177,-.8532;-2.2592,.8211,-.9169;2.136,-.8508,-.8482;5.8104,-2.0559,.3807;-1.6103,3.7914,.8924;-3.1127,-1.2012,1.3141;3.3431,-.4662,-.8502;3.435,.4774,-.6835;-2.9526,1.2603,-.363;-2.4664,1.9607,.2153;3.9636,-.9521,-.2362;-3.3687,.5296,.2426;-1.6482,2.8491,1.0818;-.7417,2.5344,1.1749;5.0055,-1.6739,.7398;4.7361,-2.2318,1.4735;-3.8229,-.6015,1.061;-4.4058,-.4936,1.8177;.853,-1.7472,-1.6285; 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 654.4124543965 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 1.871e-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 0.098 sec Total time needed 0.107 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:-.0549,-.4052,-.268;-.819,-1.1928,.5606;-.8544,.0551,-1.3421;.5201,.6599,.3961;1.0717,-1.2177,-.8532;-2.2592,.8211,-.9169;2.136,-.8508,-.8482;5.8104,-2.0559,.3807;-1.6103,3.7914,.8924;-3.1127,-1.2012,1.3141;3.3431,-.4662,-.8502;3.435,.4774,-.6835;-2.9526,1.2603,-.363;-2.4664,1.9607,.2153;3.9636,-.9521,-.2362;-3.3687,.5296,.2426;-1.6482,2.8491,1.0818;-.7417,2.5344,1.1749;5.0055,-1.6739,.7398;4.7361,-2.2318,1.4735;-3.8229,-.6015,1.061;-4.4058,-.4936,1.8177;.853,-1.7472,-1.6285; -782.04726352 654.41245440 -1436.45971791 -2374.51423194 938.05451402 -1559.37855593 777.33129241 2.00606687 45.999976287648 45.999976287648 91.999952575296 -49.269595323958 -4.186458911963 -53.456054235921 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 -685.5824 -685.2430 -685.0209 -535.9273 -535.1441 -535.0767 -534.9538 -534.9332 -534.5686 -195.9758 -39.3664 -38.1392 -37.8945 -36.4094 -35.5557 -35.0377 -34.8347 -34.7738 -34.3866 -21.8878 -21.8029 -21.6036 -21.3271 -20.9109 -20.8558 -20.7706 -20.4104 -19.7445 -18.9617 -18.7466 -17.8621 -17.4386 -16.7552 -16.6157 -16.4823 -16.2721 -16.1648 -15.7814 -15.7183 -15.5410 -15.0721 -14.8546 -14.8319 -14.7207 -14.6461 -14.3477 -0.9009 -0.5653 -0.2352 0.1443 0.7481 1.6867 1.8716 1.9685 2.0549 4.0369 4.2125 4.4971 4.6315 5.3445 5.6869 5.9268 7.0943 8.0083 9.0739 10.2469 11.3483 16.5873 17.6317 17.8665 18.9453 19.1200 19.1803 19.8898 20.2906 20.7077 21.0741 21.8458 22.0063 22.0337 22.5400 22.7811 22.9387 23.1209 23.5714 24.4883 25.0290 25.9511 26.4159 26.8688 27.1919 27.4778 27.9016 28.0018 28.3797 28.7546 28.8904 29.0731 29.2806 29.8154 30.1992 30.5232 30.9706 31.4239 31.5508 32.2158 32.2733 33.0806 33.6313 34.1841 34.5615 35.5617 36.5033 36.6179 38.4000 41.5516 41.9149 41.9721 42.3496 43.1718 43.6076 43.7270 43.8069 43.8953 43.9010 43.9921 44.2254 44.4148 44.5582 44.7137 45.2026 45.3919 45.5900 45.6510 45.8440 46.1257 46.6113 47.1372 47.8358 48.4884 48.7892 49.0151 49.6670 52.4123 56.4602 60.0946 61.1685 61.3701 61.4856 63.2313 64.2556 64.7862 66.2865 67.5354 68.2634 68.4892 68.5725 69.9032 72.5016 73.6405 74.6094 77.5285 78.4139 84.3012 85.2483 85.7153 266.9948 683.4859 683.6543 687.0001 689.1430 692.7908 693.6718 886.4038 887.3091 895.7005 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 0.753532 -0.359943 -0.403551 -0.379468 -0.763780 0.518076 0.547791 0.463361 0.470744 0.477407 -0.870489 0.470382 -0.854017 0.511028 0.500107 0.517442 -0.833431 0.475428 -0.830431 0.461149 -0.832240 0.471438 0.489463 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 4.2465 9.3599 9.4036 9.3795 8.7638 0.4819 0.4522 0.5366 0.5293 0.5226 8.8705 0.5296 8.8540 0.4890 0.4999 0.4826 8.8334 0.5246 8.8304 0.5389 8.8322 0.5286 0.5105 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 0.7535 -0.3599 -0.4036 -0.3795 -0.7638 0.5181 0.5478 0.4634 0.4707 0.4774 -0.8705 0.4704 -0.8540 0.5110 0.5001 0.5174 -0.8334 0.4754 -0.8304 0.4611 -0.8322 0.4714 0.4895 3.5790 1.0558 1.0117 1.0267 1.8766 0.7548 0.7047 0.7686 0.7632 0.7658 1.7068 0.7649 1.7603 0.7631 0.7750 0.7550 1.7393 0.7691 1.7239 0.7707 1.7408 0.7629 0.7461 3.5790 1.0558 1.0117 1.0267 1.8766 0.7548 0.7047 0.7686 0.7632 0.7658 1.7068 0.7649 1.7603 0.7631 0.7750 0.7550 1.7393 0.7691 1.7239 0.7707 1.7408 0.7629 0.7461 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 0.8339 0.9569 0.7169 0.1329 0.3887 0.7328 0.6170 0.3058 0.7675 0.7607 0.7391 0.7594 0.5952 0.5408 0.5301 0.2196 0.1755 0.2228 0.7373 0.7693 0.7595 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 -0.007455528 -781.983627639661 4.08690 -2.79285 1.29405 1.81477 -1.69482 0.11995 3.27226 -2.31631 0.95595 1.61332 4.10072