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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.2498,.7961,.0825;-1.312,.5298,.9364;-.2267,2.1316,-.2875;.9612,.4302,.6597;-.4802,-.0252,-1.1704;-.4998,-1.0474,-1.0115;.142,.2129,-1.9377;2.8828,1.956,-.7303;-1.8665,-3.4845,1.911;-1.0046,-.3072,2.5958;1.167,.6815,-2.9956;1.7336,1.3312,-2.5159;-.4866,-2.4977,-.7481;-.73,-2.7412,.1888;.7558,1.1665,-3.7145;.381,-2.8814,-.8951;-.9818,-3.1616,1.7314;-.8445,-2.3991,2.3405;2.4166,2.4626,-1.4012;1.604,2.737,-.9572;-.6652,-.9522,3.2315;.2661,-.7347,3.3089; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 670.4921403867 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 2.133e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.020 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.2498,.7961,.0825;-1.312,.5298,.9364;-.2267,2.1316,-.2875;.9612,.4302,.6597;-.4802,-.0252,-1.1704;-.4998,-1.0474,-1.0115;.142,.2129,-1.9377;2.8828,1.956,-.7303;-1.8665,-3.4845,1.911;-1.0046,-.3072,2.5958;1.167,.6815,-2.9956;1.7336,1.3312,-2.5159;-.4866,-2.4977,-.7481;-.73,-2.7412,.1888;.7558,1.1665,-3.7145;.381,-2.8814,-.8951;-.9818,-3.1616,1.7314;-.8445,-2.3991,2.3405;2.4166,2.4626,-1.4012;1.604,2.737,-.9572;-.6652,-.9522,3.2315;.2661,-.7347,3.3089; -781.69024505 670.49214039 -1452.18238543 -2419.84959741 967.66721198 -1558.71291591 777.02267086 2.00600700 45.999999223217 45.999999223217 91.999998446434 -49.232977281228 -4.185635953627 -53.418613234855 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7617 -681.7083 -681.5980 -531.3769 -530.9821 -530.9501 -530.7688 -530.6232 -530.4441 -192.3279 -35.7484 -34.5013 -34.3644 -31.7315 -31.1332 -30.8894 -30.7135 -30.5700 -30.1716 -17.8125 -17.7749 -16.8883 -16.6880 -16.6407 -16.4919 -16.3522 -16.0104 -15.3036 -15.1102 -13.8798 -13.4363 -13.2370 -13.1196 -12.6484 -12.6171 -12.3740 -12.2385 -11.9969 -11.7404 -11.5571 -11.3439 -10.8653 -10.6192 -10.5398 -10.4144 -10.2618 2.7178 3.0940 3.7307 4.0433 4.3927 5.5881 6.1426 6.7146 7.7040 7.7296 7.8609 8.5571 8.8150 9.2194 9.9877 10.4015 11.1528 13.1642 14.1135 15.0007 21.7207 22.1366 22.3332 22.8994 23.4343 23.7628 24.1594 24.7342 25.0079 25.1184 25.6703 26.2760 26.4423 27.1143 27.1948 27.8460 28.4594 28.6682 29.6582 29.9552 30.2396 30.6647 31.0511 31.6451 31.9468 32.0077 32.2651 32.4233 32.6603 33.0749 33.2929 33.4956 33.8173 34.1131 34.4021 34.6466 35.0254 35.8359 36.3682 36.4554 37.0624 37.4078 37.7408 39.8397 40.7213 40.9721 42.2368 45.2329 45.6111 46.1193 46.7367 47.2594 47.5393 47.6462 47.7871 47.8425 47.9416 48.0938 48.2070 48.2585 48.4943 48.5351 48.6604 48.7175 48.9069 48.9936 49.2195 49.5286 50.0524 51.5123 51.9858 52.7817 52.8406 53.6195 53.8741 56.2441 57.0269 59.7545 65.4319 66.6166 67.2797 67.5622 68.0210 68.6912 68.9975 69.4211 69.8380 72.4543 73.5573 73.9484 74.7882 75.5646 76.4660 79.7412 82.3952 88.2434 89.1583 89.2228 270.1945 687.4717 688.4198 691.9429 693.5169 695.6618 697.9710 890.5963 891.7637 899.6895 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.720094 -0.380073 -0.381083 -0.395804 -0.803064 0.525335 0.509316 0.439610 0.428653 0.469422 -0.865034 0.465099 -0.877340 0.478524 0.436482 0.433278 -0.875599 0.462303 -0.836503 0.461828 -0.849688 0.434243 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2799 9.3801 9.3811 9.3958 8.8031 0.4747 0.4907 0.5604 0.5713 0.5306 8.8650 0.5349 8.8773 0.5215 0.5635 0.5667 8.8756 0.5377 8.8365 0.5382 8.8497 0.5658 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 0.7201 -0.3801 -0.3811 -0.3958 -0.8031 0.5253 0.5093 0.4396 0.4287 0.4694 -0.8650 0.4651 -0.8773 0.4785 0.4365 0.4333 -0.8756 0.4623 -0.8365 0.4618 -0.8497 0.4342 3.6396 1.0373 1.0331 1.0080 1.8349 0.7440 0.7641 0.7913 0.7971 0.7908 1.6910 0.8078 1.6773 0.7980 0.7911 0.7933 1.6649 0.8118 1.7184 0.7917 1.7007 0.7942 3.6396 1.0373 1.0331 1.0080 1.8349 0.7440 0.7641 0.7913 0.7971 0.7908 1.6910 0.8078 1.6773 0.7980 0.7911 0.7933 1.6649 0.8118 1.7184 0.7917 1.7007 0.7942 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9174 0.9354 0.9574 0.7261 0.5107 0.5453 0.2270 0.2128 0.7858 0.7970 0.7057 0.6475 0.7901 0.1592 0.6094 0.7919 0.1864 0.6484 0.1632 0.7289 0.7918 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007976986 -781.621859610141 3.17549 -2.52229 0.65320 -9.55899 8.96128 -0.59772 -2.74360 2.31734 -0.42627 0.98267 2.49775 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.2505,.7961,.0817;-1.3137,.5312,.9346;-.225,2.1317,-.2879;.9595,.4284,.6602;-.4812,-.0247,-1.171;-.4998,-1.0469,-1.0112;.1416,.2132,-1.938;2.8832,1.9546,-.7295;-1.8648,-3.4856,1.9118;-1.006,-.3065,2.5958;1.1663,.682,-2.9959;1.7324,1.3315,-2.5154;-.4854,-2.4967,-.7473;-.729,-2.7427,.1889;.7545,1.1678,-3.714;.3805,-2.8828,-.8972;-.9804,-3.1618,1.7319;-.8436,-2.3986,2.3401;2.4183,2.4617,-1.4003;1.6053,2.7358,-.9574;-.6661,-.9513,3.2319;.266,-.7336,3.3099; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 670.4864412157 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 2.132e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.2505,.7961,.0817;-1.3137,.5312,.9346;-.225,2.1317,-.2879;.9595,.4284,.6602;-.4812,-.0247,-1.171;-.4998,-1.0469,-1.0112;.1416,.2132,-1.938;2.8832,1.9546,-.7295;-1.8648,-3.4856,1.9118;-1.006,-.3065,2.5958;1.1663,.682,-2.9959;1.7324,1.3315,-2.5154;-.4854,-2.4967,-.7473;-.729,-2.7427,.1889;.7545,1.1678,-3.714;.3805,-2.8828,-.8972;-.9804,-3.1618,1.7319;-.8436,-2.3986,2.3401;2.4183,2.4617,-1.4003;1.6053,2.7358,-.9574;-.6661,-.9513,3.2319;.266,-.7336,3.3099; -781.69024785 670.48644122 -1452.17668906 -2419.84204607 967.66535701 -1558.71169448 777.02144663 2.00600859 45.999999414563 45.999999414563 91.999998829127 -49.232795283465 -4.185614479986 -53.418409763451 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7587 -681.7080 -681.5938 -531.3773 -530.9854 -530.9447 -530.7683 -530.6309 -530.4438 -192.3244 -35.7460 -34.4994 -34.3605 -31.7317 -31.1346 -30.8877 -30.7127 -30.5685 -30.1706 -17.8120 -17.7730 -16.8897 -16.6904 -16.6429 -16.4887 -16.3517 -16.0087 -15.3012 -15.1082 -13.8796 -13.4345 -13.2356 -13.1170 -12.6464 -12.6172 -12.3717 -12.2364 -11.9951 -11.7385 -11.5549 -11.3434 -10.8648 -10.6196 -10.5411 -10.4140 -10.2624 2.7178 3.0931 3.7278 4.0436 4.3903 5.5913 6.1416 6.7127 7.7049 7.7307 7.8593 8.5576 8.8162 9.2182 9.9853 10.4033 11.1586 13.1652 14.1154 15.0027 21.7216 22.1388 22.3367 22.9019 23.4352 23.7650 24.1618 24.7333 25.0076 25.1195 25.6648 26.2794 26.4388 27.1125 27.1955 27.8431 28.4522 28.6658 29.6573 29.9535 30.2382 30.6664 31.0497 31.6515 31.9471 32.0092 32.2652 32.4228 32.6569 33.0701 33.2955 33.4925 33.8217 34.1105 34.4035 34.6457 35.0252 35.8356 36.3701 36.4579 37.0625 37.4086 37.7426 39.8425 40.7191 40.9707 42.2366 45.2315 45.6168 46.1175 46.7381 47.2621 47.5420 47.6469 47.7892 47.8420 47.9424 48.0935 48.2124 48.2588 48.4977 48.5369 48.6617 48.7195 48.9107 48.9954 49.2175 49.5331 50.0497 51.5144 51.9806 52.7845 52.8445 53.6194 53.8802 56.2482 57.0230 59.7687 65.4482 66.6009 67.2772 67.5616 68.0203 68.6921 69.0001 69.4217 69.8428 72.4735 73.5195 73.9433 74.7806 75.5625 76.4695 79.7418 82.4067 88.2405 89.1619 89.2311 270.2000 687.4697 688.4166 691.9379 693.5203 695.6570 697.9760 890.5979 891.7667 899.6911 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.719860 -0.379979 -0.381145 -0.396004 -0.802871 0.525519 0.509282 0.439625 0.428662 0.469413 -0.864945 0.465043 -0.877564 0.478610 0.436504 0.433358 -0.875582 0.462318 -0.836521 0.461787 -0.849621 0.434250 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2801 9.3800 9.3811 9.3960 8.8029 0.4745 0.4907 0.5604 0.5713 0.5306 8.8649 0.5350 8.8776 0.5214 0.5635 0.5666 8.8756 0.5377 8.8365 0.5382 8.8496 0.5657 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 0.7199 -0.3800 -0.3811 -0.3960 -0.8029 0.5255 0.5093 0.4396 0.4287 0.4694 -0.8649 0.4650 -0.8776 0.4786 0.4365 0.4334 -0.8756 0.4623 -0.8365 0.4618 -0.8496 0.4343 3.6400 1.0374 1.0330 1.0077 1.8352 0.7438 0.7641 0.7912 0.7971 0.7907 1.6911 0.8078 1.6770 0.7979 0.7911 0.7932 1.6649 0.8118 1.7184 0.7918 1.7007 0.7943 3.6400 1.0374 1.0330 1.0077 1.8352 0.7438 0.7641 0.7912 0.7971 0.7907 1.6911 0.8078 1.6770 0.7979 0.7911 0.7932 1.6649 0.8118 1.7184 0.7918 1.7007 0.7943 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9177 0.9352 0.9571 0.7266 0.5107 0.5452 0.2269 0.2129 0.7858 0.7970 0.7059 0.6475 0.7901 0.1592 0.6093 0.7918 0.1864 0.6484 0.1632 0.7288 0.7918 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007976379 -781.621867870839 3.17889 -2.52779 0.65110 -9.56117 8.95854 -0.60262 -2.74020 2.31226 -0.42793 0.98499 2.50364 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.2518,.7958,.0807;-1.3162,.5326,.9325;-.2232,2.1316,-.2886;.9572,.4261,.6605;-.4827,-.0244,-1.1721;-.4994,-1.0469,-1.0119;.1403,.214,-1.939;2.8846,1.9524,-.7293;-1.8618,-3.4879,1.9125;-1.0074,-.3055,2.596;1.1649,.6828,-2.9963;1.7331,1.3302,-2.5155;-.485,-2.4957,-.7466;-.7266,-2.7401,.1905;.7531,1.1707,-3.7129;.3797,-2.8835,-.8991;-.9781,-3.1625,1.7324;-.8425,-2.3988,2.3402;2.4192,2.4597,-1.3994;1.6072,2.7347,-.9555;-.667,-.9504,3.2318;.2649,-.7317,3.3106; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 670.5095063454 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 2.133e-02 Time for diagonalization 0.009 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 0.022 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.2518,.7958,.0807;-1.3162,.5326,.9325;-.2232,2.1316,-.2886;.9572,.4261,.6605;-.4827,-.0244,-1.1721;-.4994,-1.0469,-1.0119;.1403,.214,-1.939;2.8846,1.9524,-.7293;-1.8618,-3.4879,1.9125;-1.0074,-.3055,2.596;1.1649,.6828,-2.9963;1.7331,1.3302,-2.5155;-.485,-2.4957,-.7466;-.7266,-2.7401,.1905;.7531,1.1707,-3.7129;.3797,-2.8835,-.8991;-.9781,-3.1625,1.7324;-.8425,-2.3988,2.3402;2.4192,2.4597,-1.3994;1.6072,2.7347,-.9555;-.667,-.9504,3.2318;.2649,-.7317,3.3106; -781.69023920 670.50950635 -1452.19974555 -2419.89302596 967.69328041 -1558.71122860 777.02098940 2.00600917 45.999998449876 45.999998449876 91.999996899753 -49.232761080016 -4.185612053026 -53.418373133041 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7550 -681.7059 -681.5897 -531.3746 -530.9852 -530.9431 -530.7687 -530.6304 -530.4451 -192.3210 -35.7423 -34.4964 -34.3559 -31.7301 -31.1341 -30.8874 -30.7119 -30.5675 -30.1715 -17.8094 -17.7694 -16.8892 -16.6935 -16.6441 -16.4872 -16.3521 -16.0060 -15.2980 -15.1050 -13.8790 -13.4333 -13.2339 -13.1137 -12.6446 -12.6150 -12.3701 -12.2332 -11.9921 -11.7368 -11.5523 -11.3418 -10.8640 -10.6179 -10.5406 -10.4143 -10.2637 2.7186 3.0931 3.7273 4.0438 4.3896 5.5936 6.1411 6.7130 7.7049 7.7309 7.8571 8.5623 8.8146 9.2171 9.9904 10.4033 11.1650 13.1653 14.1177 15.0037 21.7254 22.1389 22.3398 22.9079 23.4341 23.7688 24.1647 24.7310 25.0087 25.1200 25.6677 26.2786 26.4377 27.1129 27.1949 27.8412 28.4528 28.6643 29.6592 29.9535 30.2384 30.6637 31.0516 31.6507 31.9457 32.0145 32.2660 32.4224 32.6585 33.0672 33.2987 33.4982 33.8287 34.1079 34.4074 34.6430 35.0252 35.8337 36.3717 36.4559 37.0609 37.4094 37.7408 39.8413 40.7173 40.9687 42.2348 45.2325 45.6195 46.1142 46.7396 47.2634 47.5434 47.6469 47.7888 47.8434 47.9432 48.0944 48.2168 48.2598 48.4985 48.5379 48.6628 48.7207 48.9161 48.9974 49.2193 49.5350 50.0494 51.5178 51.9745 52.7857 52.8462 53.6187 53.8864 56.2638 57.0227 59.7803 65.4537 66.5959 67.2725 67.5624 68.0100 68.6959 69.0048 69.4272 69.8472 72.4833 73.4978 73.9382 74.7792 75.5650 76.4667 79.7460 82.4192 88.2371 89.1650 89.2357 270.2032 687.4690 688.4149 691.9349 693.5140 695.6621 697.9851 890.5996 891.7700 899.6929 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.719746 -0.379914 -0.381298 -0.396238 -0.802720 0.525532 0.509296 0.439578 0.428716 0.469351 -0.864908 0.465101 -0.877626 0.478685 0.436529 0.433413 -0.875513 0.462320 -0.836622 0.461837 -0.849513 0.434248 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2803 9.3799 9.3813 9.3962 8.8027 0.4745 0.4907 0.5604 0.5713 0.5306 8.8649 0.5349 8.8776 0.5213 0.5635 0.5666 8.8755 0.5377 8.8366 0.5382 8.8495 0.5658 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 0.7197 -0.3799 -0.3813 -0.3962 -0.8027 0.5255 0.5093 0.4396 0.4287 0.4694 -0.8649 0.4651 -0.8776 0.4787 0.4365 0.4334 -0.8755 0.4623 -0.8366 0.4618 -0.8495 0.4342 3.6401 1.0374 1.0329 1.0074 1.8354 0.7437 0.7641 0.7912 0.7971 0.7907 1.6912 0.8078 1.6769 0.7979 0.7911 0.7932 1.6650 0.8118 1.7183 0.7918 1.7008 0.7943 3.6401 1.0374 1.0329 1.0074 1.8354 0.7437 0.7641 0.7912 0.7971 0.7907 1.6912 0.8078 1.6769 0.7979 0.7911 0.7932 1.6650 0.8118 1.7183 0.7918 1.7008 0.7943 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9181 0.9349 0.9568 0.7270 0.5105 0.5452 0.2269 0.2129 0.7859 0.7970 0.7061 0.6475 0.7900 0.1591 0.6091 0.7917 0.1865 0.6485 0.1630 0.7288 0.7918 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007976556 -781.621866090543 3.19018 -2.53603 0.65414 -9.55806 8.95439 -0.60367 -2.73214 2.30570 -0.42645 0.98701 2.50877 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.2544,.7956,.0795;-1.3212,.5351,.929;-.2206,2.1318,-.2891;.9527,.4224,.6616;-.4849,-.0238,-1.1735;-.4996,-1.0465,-1.0124;.1383,.2152,-1.9401;2.8878,1.9466,-.7284;-1.8551,-3.4916,1.9136;-1.0103,-.3039,2.5962;1.1627,.6845,-2.9968;1.7326,1.33,-2.5156;-.4841,-2.4942,-.7462;-.7239,-2.7396,.1912;.75,1.1749,-3.7113;.3792,-2.8837,-.9024;-.9729,-3.1623,1.7332;-.8404,-2.3982,2.341;2.4224,2.4557,-1.3974;1.6105,2.7305,-.953;-.6687,-.948,3.2319;.2624,-.7274,3.3105; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 670.5376381336 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 2.132e-02 Time for diagonalization 0.010 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 0.024 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.2544,.7956,.0795;-1.3212,.5351,.929;-.2206,2.1318,-.2891;.9527,.4224,.6616;-.4849,-.0238,-1.1735;-.4996,-1.0465,-1.0124;.1383,.2152,-1.9401;2.8878,1.9466,-.7284;-1.8551,-3.4916,1.9136;-1.0103,-.3039,2.5962;1.1627,.6845,-2.9968;1.7326,1.33,-2.5156;-.4841,-2.4942,-.7462;-.7239,-2.7396,.1912;.75,1.1749,-3.7113;.3792,-2.8837,-.9024;-.9729,-3.1623,1.7332;-.8404,-2.3982,2.341;2.4224,2.4557,-1.3974;1.6105,2.7305,-.953;-.6687,-.948,3.2319;.2624,-.7274,3.3105; -781.69022308 670.53763813 -1452.22786122 -2419.95425935 967.72639813 -1558.71102358 777.02080049 2.00600939 45.999996994024 45.999996994024 91.999993988048 -49.232768996734 -4.185603416780 -53.418372413514 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7499 -681.7044 -681.5850 -531.3721 -530.9857 -530.9428 -530.7692 -530.6281 -530.4475 -192.3173 -35.7372 -34.4922 -34.3503 -31.7283 -31.1328 -30.8883 -30.7124 -30.5682 -30.1741 -17.8070 -17.7647 -16.8900 -16.6971 -16.6422 -16.4880 -16.3542 -16.0021 -15.2944 -15.1010 -13.8789 -13.4313 -13.2331 -13.1100 -12.6418 -12.6137 -12.3692 -12.2297 -11.9886 -11.7352 -11.5495 -11.3395 -10.8625 -10.6170 -10.5414 -10.4159 -10.2656 2.7192 3.0935 3.7280 4.0436 4.3890 5.5953 6.1421 6.7137 7.7055 7.7324 7.8555 8.5644 8.8146 9.2159 9.9923 10.4058 11.1725 13.1640 14.1200 15.0044 21.7288 22.1400 22.3441 22.9141 23.4331 23.7734 24.1676 24.7278 25.0101 25.1197 25.6741 26.2775 26.4356 27.1155 27.1947 27.8404 28.4503 28.6617 29.6595 29.9534 30.2370 30.6637 31.0515 31.6525 31.9438 32.0152 32.2665 32.4271 32.6558 33.0638 33.3048 33.5035 33.8364 34.1050 34.4128 34.6423 35.0240 35.8301 36.3723 36.4580 37.0620 37.4088 37.7391 39.8415 40.7145 40.9661 42.2326 45.2344 45.6207 46.1058 46.7432 47.2651 47.5431 47.6458 47.7867 47.8437 47.9421 48.0945 48.2244 48.2584 48.5014 48.5401 48.6634 48.7260 48.9204 48.9986 49.2182 49.5391 50.0479 51.5196 51.9643 52.7866 52.8505 53.6176 53.8938 56.2757 57.0168 59.7922 65.4582 66.5961 67.2653 67.5668 68.0089 68.7003 69.0140 69.4312 69.8526 72.4819 73.4822 73.9340 74.7691 75.5695 76.4714 79.7516 82.4320 88.2326 89.1660 89.2402 270.2040 687.4676 688.4141 691.9316 693.5135 695.6587 697.9950 890.6002 891.7714 899.6942 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.719764 -0.379860 -0.381558 -0.396542 -0.802594 0.525672 0.509275 0.439521 0.428730 0.469252 -0.864819 0.465087 -0.877778 0.478815 0.436539 0.433501 -0.875481 0.462383 -0.836733 0.461881 -0.849367 0.434311 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2802 9.3799 9.3816 9.3965 8.8026 0.4743 0.4907 0.5605 0.5713 0.5307 8.8648 0.5349 8.8778 0.5212 0.5635 0.5665 8.8755 0.5376 8.8367 0.5381 8.8494 0.5657 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 0.7198 -0.3799 -0.3816 -0.3965 -0.8026 0.5257 0.5093 0.4395 0.4287 0.4693 -0.8648 0.4651 -0.8778 0.4788 0.4365 0.4335 -0.8755 0.4624 -0.8367 0.4619 -0.8494 0.4343 3.6402 1.0375 1.0327 1.0070 1.8357 0.7434 0.7641 0.7913 0.7971 0.7908 1.6914 0.8078 1.6766 0.7977 0.7911 0.7932 1.6651 0.8117 1.7181 0.7918 1.7009 0.7943 3.6402 1.0375 1.0327 1.0070 1.8357 0.7434 0.7641 0.7913 0.7971 0.7908 1.6914 0.8078 1.6766 0.7977 0.7911 0.7932 1.6651 0.8117 1.7181 0.7918 1.7009 0.7943 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9186 0.9344 0.9564 0.7275 0.5103 0.5451 0.2269 0.2129 0.7860 0.7970 0.7066 0.6476 0.7900 0.1591 0.6089 0.7916 0.1865 0.6487 0.1629 0.7285 0.7917 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007976599 -781.621865471155 3.20897 -2.55462 0.65435 -9.55882 8.94864 -0.61018 -2.72415 2.29838 -0.42576 0.99084 2.51852 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.2573,.7956,.0789;-1.327,.5375,.9256;-.2187,2.1322,-.289;.9475,.4194,.664;-.4868,-.0233,-1.1746;-.5009,-1.0461,-1.0132;.1365,.2163,-1.941;2.8918,1.9386,-.728;-1.8466,-3.4945,1.9152;-1.0157,-.3029,2.5962;1.1598,.6864,-2.9981;1.732,1.3289,-2.5155;-.4838,-2.4933,-.7467;-.7208,-2.7387,.1915;.7466,1.1806,-3.7097;.3792,-2.8821,-.9052;-.9658,-3.1619,1.734;-.8358,-2.3967,2.3411;2.426,2.4499,-1.3951;1.6146,2.7241,-.949;-.6712,-.9452,3.2318;.2591,-.7218,3.3086; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 670.5594920972 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 2.132e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.2573,.7956,.0789;-1.327,.5375,.9256;-.2187,2.1322,-.289;.9475,.4194,.664;-.4868,-.0233,-1.1746;-.5009,-1.0461,-1.0132;.1365,.2163,-1.941;2.8918,1.9386,-.728;-1.8466,-3.4945,1.9152;-1.0157,-.3029,2.5962;1.1598,.6864,-2.9981;1.732,1.3289,-2.5155;-.4838,-2.4933,-.7467;-.7208,-2.7387,.1915;.7466,1.1806,-3.7097;.3792,-2.8821,-.9052;-.9658,-3.1619,1.734;-.8358,-2.3967,2.3411;2.426,2.4499,-1.3951;1.6146,2.7241,-.949;-.6712,-.9452,3.2318;.2591,-.7218,3.3086; -781.69021009 670.55949210 -1452.24970218 -2419.99631749 967.74661531 -1558.71027678 777.02006670 2.00601033 45.999995527168 45.999995527168 91.999991054335 -49.232657356611 -4.185581761508 -53.418239118119 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7468 -681.7055 -681.5851 -531.3707 -530.9869 -530.9439 -530.7721 -530.6309 -530.4500 -192.3176 -35.7353 -34.4902 -34.3495 -31.7279 -31.1331 -30.8905 -30.7142 -30.5701 -30.1767 -17.8070 -17.7622 -16.8914 -16.6990 -16.6416 -16.4883 -16.3569 -16.0010 -15.2938 -15.0998 -13.8793 -13.4317 -13.2339 -13.1096 -12.6411 -12.6143 -12.3712 -12.2294 -11.9876 -11.7369 -11.5498 -11.3399 -10.8625 -10.6178 -10.5429 -10.4183 -10.2680 2.7175 3.0923 3.7270 4.0424 4.3884 5.5947 6.1402 6.7113 7.7037 7.7327 7.8525 8.5652 8.8113 9.2133 9.9934 10.4050 11.1730 13.1611 14.1212 15.0035 21.7278 22.1372 22.3427 22.9164 23.4308 23.7757 24.1684 24.7240 25.0107 25.1192 25.6799 26.2741 26.4319 27.1160 27.1944 27.8409 28.4540 28.6595 29.6595 29.9531 30.2334 30.6632 31.0508 31.6522 31.9399 32.0142 32.2630 32.4281 32.6512 33.0589 33.3078 33.5091 33.8385 34.1025 34.4145 34.6428 35.0187 35.8227 36.3691 36.4581 37.0640 37.4064 37.7367 39.8395 40.7139 40.9658 42.2312 45.2322 45.6195 46.0978 46.7454 47.2634 47.5394 47.6437 47.7832 47.8439 47.9395 48.0926 48.2291 48.2558 48.5017 48.5398 48.6622 48.7297 48.9201 48.9975 49.2165 49.5380 50.0355 51.5195 51.9556 52.7862 52.8515 53.6141 53.8955 56.2885 57.0083 59.7927 65.4635 66.5865 67.2534 67.5619 68.0038 68.6960 69.0155 69.4315 69.8530 72.4786 73.4650 73.9300 74.7651 75.5723 76.4665 79.7533 82.4328 88.2277 89.1631 89.2405 270.1983 687.4650 688.4110 691.9284 693.5136 695.6582 697.9990 890.5990 891.7700 899.6925 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.719861 -0.379823 -0.381789 -0.396690 -0.802624 0.525714 0.509264 0.439416 0.428752 0.469139 -0.864793 0.465042 -0.877769 0.478832 0.436597 0.433538 -0.875429 0.462354 -0.836781 0.461953 -0.849178 0.434415 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2801 9.3798 9.3818 9.3967 8.8026 0.4743 0.4907 0.5606 0.5712 0.5309 8.8648 0.5350 8.8778 0.5212 0.5634 0.5665 8.8754 0.5376 8.8368 0.5380 8.8492 0.5656 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 0.7199 -0.3798 -0.3818 -0.3967 -0.8026 0.5257 0.5093 0.4394 0.4288 0.4691 -0.8648 0.4650 -0.8778 0.4788 0.4366 0.4335 -0.8754 0.4624 -0.8368 0.4620 -0.8492 0.4344 3.6401 1.0375 1.0325 1.0068 1.8356 0.7433 0.7641 0.7913 0.7971 0.7908 1.6915 0.8079 1.6766 0.7977 0.7910 0.7931 1.6652 0.8118 1.7180 0.7918 1.7012 0.7942 3.6401 1.0375 1.0325 1.0068 1.8356 0.7433 0.7641 0.7913 0.7971 0.7908 1.6915 0.8079 1.6766 0.7977 0.7910 0.7931 1.6652 0.8118 1.7180 0.7918 1.7012 0.7942 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9191 0.9339 0.9561 0.7276 0.5101 0.5450 0.2270 0.2130 0.7861 0.7969 0.7070 0.6476 0.7900 0.1592 0.6089 0.7916 0.1866 0.6487 0.1629 0.7283 0.7916 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007977679 -781.621868100109 3.23389 -2.57701 0.65688 -9.55968 8.94658 -0.61310 -2.72016 2.29594 -0.42422 0.99365 2.52566 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.2573,.7956,.0789;-1.327,.5375,.9256;-.2187,2.1322,-.289;.9475,.4194,.664;-.4868,-.0233,-1.1746;-.5009,-1.0461,-1.0132;.1365,.2163,-1.941;2.8918,1.9386,-.728;-1.8466,-3.4945,1.9152;-1.0157,-.3029,2.5962;1.1598,.6864,-2.9981;1.732,1.3289,-2.5155;-.4838,-2.4933,-.7467;-.7208,-2.7387,.1915;.7466,1.1806,-3.7097;.3792,-2.8821,-.9052;-.9658,-3.1619,1.734;-.8358,-2.3967,2.3411;2.426,2.4499,-1.3951;1.6146,2.7241,-.949;-.6712,-.9452,3.2318;.2591,-.7218,3.3086; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 670.5594920972 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 2.132e-02 Time for diagonalization 0.010 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 0.023 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:-.2573,.7956,.0789;-1.327,.5375,.9256;-.2187,2.1322,-.289;.9475,.4194,.664;-.4868,-.0233,-1.1746;-.5009,-1.0461,-1.0132;.1365,.2163,-1.941;2.8918,1.9386,-.728;-1.8466,-3.4945,1.9152;-1.0157,-.3029,2.5962;1.1598,.6864,-2.9981;1.732,1.3289,-2.5155;-.4838,-2.4933,-.7467;-.7208,-2.7387,.1915;.7466,1.1806,-3.7097;.3792,-2.8821,-.9052;-.9658,-3.1619,1.734;-.8358,-2.3967,2.3411;2.426,2.4499,-1.3951;1.6146,2.7241,-.949;-.6712,-.9452,3.2318;.2591,-.7218,3.3086; -781.69020680 670.55949210 -1452.24969890 -2419.99622643 967.74652752 -1558.71006828 777.01986148 2.00601059 45.999995527502 45.999995527502 91.999991055004 -49.232651672329 -4.185581751123 -53.418233423453 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.7454 -681.7058 -681.5850 -531.3694 -530.9882 -530.9425 -530.7725 -530.6325 -530.4491 -192.3180 -35.7352 -34.4900 -34.3495 -31.7277 -31.1331 -30.8905 -30.7144 -30.5704 -30.1767 -17.8068 -17.7621 -16.8918 -16.6991 -16.6414 -16.4885 -16.3569 -16.0009 -15.2938 -15.0997 -13.8794 -13.4317 -13.2340 -13.1095 -12.6410 -12.6142 -12.3713 -12.2293 -11.9874 -11.7369 -11.5497 -11.3398 -10.8627 -10.6177 -10.5430 -10.4185 -10.2679 2.7175 3.0922 3.7269 4.0424 4.3884 5.5947 6.1402 6.7112 7.7038 7.7326 7.8523 8.5652 8.8112 9.2133 9.9934 10.4050 11.1729 13.1611 14.1211 15.0034 21.7278 22.1371 22.3427 22.9164 23.4308 23.7757 24.1683 24.7240 25.0107 25.1192 25.6798 26.2740 26.4319 27.1159 27.1944 27.8409 28.4540 28.6595 29.6596 29.9532 30.2334 30.6632 31.0509 31.6522 31.9397 32.0142 32.2629 32.4282 32.6512 33.0589 33.3078 33.5092 33.8384 34.1025 34.4144 34.6428 35.0187 35.8228 36.3691 36.4582 37.0640 37.4064 37.7366 39.8394 40.7140 40.9658 42.2313 45.2322 45.6195 46.0978 46.7454 47.2634 47.5392 47.6434 47.7831 47.8439 47.9395 48.0927 48.2292 48.2557 48.5018 48.5398 48.6621 48.7297 48.9202 48.9975 49.2164 49.5380 50.0353 51.5195 51.9557 52.7862 52.8515 53.6140 53.8953 56.2886 57.0082 59.7927 65.4636 66.5862 67.2532 67.5618 68.0034 68.6961 69.0154 69.4314 69.8529 72.4788 73.4647 73.9296 74.7652 75.5723 76.4665 79.7534 82.4329 88.2275 89.1629 89.2406 270.1980 687.4651 688.4111 691.9279 693.5132 695.6582 697.9996 890.5992 891.7705 899.6928 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.719835 -0.379808 -0.381791 -0.396688 -0.802600 0.525711 0.509260 0.439407 0.428748 0.469148 -0.864814 0.465046 -0.877777 0.478831 0.436606 0.433540 -0.875415 0.462351 -0.836759 0.461945 -0.849202 0.434425 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2802 9.3798 9.3818 9.3967 8.8026 0.4743 0.4907 0.5606 0.5713 0.5309 8.8648 0.5350 8.8778 0.5212 0.5634 0.5665 8.8754 0.5376 8.8368 0.5381 8.8492 0.5656 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 0.7198 -0.3798 -0.3818 -0.3967 -0.8026 0.5257 0.5093 0.4394 0.4287 0.4691 -0.8648 0.4650 -0.8778 0.4788 0.4366 0.4335 -0.8754 0.4624 -0.8368 0.4619 -0.8492 0.4344 3.6402 1.0375 1.0325 1.0068 1.8357 0.7433 0.7641 0.7913 0.7971 0.7908 1.6914 0.8079 1.6766 0.7977 0.7910 0.7931 1.6652 0.8118 1.7180 0.7918 1.7012 0.7942 3.6402 1.0375 1.0325 1.0068 1.8357 0.7433 0.7641 0.7913 0.7971 0.7908 1.6914 0.8079 1.6766 0.7977 0.7910 0.7931 1.6652 0.8118 1.7180 0.7918 1.7012 0.7942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9191 0.9339 0.9561 0.7276 0.5101 0.5450 0.2270 0.2130 0.7861 0.7969 0.7070 0.6476 0.7900 0.1592 0.6089 0.7916 0.1866 0.6487 0.1628 0.7283 0.7916 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 18 12 13 12 15 13 16 16 17 17 20 18 19 20 21 -0.007977679 -781.621864817135 3.23389 -2.57703 0.65685 -9.55968 8.94660 -0.61308 -2.72016 2.29592 -0.42424 0.99363 2.52561