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:-.0149,-.6334,.8228;.803,-1.418,1.6259;-1.3315,-1.0147,.8827;.1293,.7192,1.1963;.4419,-.7973,-.6067;1.4205,-.617,-.8258;-.225,-.6704,-1.3917;-2.6307,1.7414,-1.1524;-1.4778,1.7224,.7701;2.9288,.9384,1.9048;-1.1883,-.5681,-2.4754;-1.786,-1.3187,-2.4242;2.9324,-.392,-.9459;3.1949,-.1638,-.0235;-1.7653,.2432,-2.3906;3.3844,-1.2136,-1.1538;-2.3672,2.0074,.5199;-2.9482,1.4183,1.0079;-2.7341,1.4932,-2.099;-2.5781,2.2882,-2.6111;3.2609,.0613,1.6969;2.5463,-.5314,1.9656; 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 669.5412798658 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 2.021e-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 0.009 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:-.0149,-.6334,.8228;.803,-1.418,1.6259;-1.3315,-1.0147,.8827;.1293,.7192,1.1963;.4419,-.7973,-.6067;1.4205,-.617,-.8258;-.225,-.6704,-1.3917;-2.6307,1.7414,-1.1524;-1.4778,1.7224,.7701;2.9288,.9384,1.9048;-1.1883,-.5681,-2.4754;-1.786,-1.3187,-2.4242;2.9324,-.392,-.9459;3.1949,-.1638,-.0235;-1.7653,.2432,-2.3906;3.3844,-1.2136,-1.1538;-2.3672,2.0074,.5199;-2.9482,1.4183,1.0079;-2.7341,1.4932,-2.099;-2.5781,2.2882,-2.6111;3.2609,.0613,1.6969;2.5463,-.5314,1.9656; -781.69012474 669.54127987 -1451.23140460 -2418.04664567 966.81524107 -1558.68985045 776.99972571 2.00603655 46.000014414843 46.000014414843 92.000028829686 -49.232511681800 -4.185865170360 -53.418376852160 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 -681.7213 -681.6397 -681.4454 -531.2618 -530.9562 -530.8416 -530.8359 -530.6936 -530.5360 -192.2745 -35.6452 -34.3628 -34.3109 -31.6345 -31.0948 -30.9013 -30.7040 -30.5456 -30.2485 -17.9110 -17.7618 -16.8382 -16.7919 -16.5915 -16.5557 -16.4713 -15.9474 -15.2724 -15.0098 -13.7899 -13.4397 -13.2199 -12.9736 -12.5999 -12.5184 -12.3154 -12.2082 -11.8917 -11.7263 -11.4926 -11.1125 -10.9208 -10.6383 -10.4910 -10.4828 -10.3637 2.7546 3.0833 3.7776 4.0773 4.2958 5.8202 6.0098 6.7862 7.4944 7.7850 8.0759 8.3825 8.7814 9.2613 10.2055 10.5895 11.3367 12.9638 14.5186 15.1573 21.3131 22.2427 22.4654 22.9087 23.4309 23.5947 24.0429 24.7238 25.0136 25.1840 25.4892 26.2849 26.5532 26.9483 27.1639 27.7044 28.1998 28.7109 29.9221 30.0757 30.3434 30.9076 31.1042 31.6811 31.8179 31.9016 32.2094 32.5716 32.7228 32.9348 33.3266 33.5110 34.0201 34.1192 34.3673 34.5736 34.9834 35.6145 36.0178 36.6623 37.1253 37.7584 38.0447 40.0634 40.8434 41.2711 42.3062 45.2184 45.7526 46.4743 46.9035 47.2615 47.4507 47.6087 47.7219 47.8721 47.9262 48.0433 48.1941 48.2648 48.4036 48.5240 48.6777 48.9011 48.9710 49.1009 49.2551 49.5174 50.0964 51.5625 52.1174 52.7359 52.9218 53.1821 53.6813 56.2737 57.4054 59.8394 65.7860 66.4890 66.8379 67.1693 67.9536 68.5472 68.9523 69.1837 70.0176 72.7717 73.3460 73.8915 74.5566 76.1905 76.9965 80.4127 82.5051 88.3754 88.9995 89.3917 270.2283 687.8266 688.4388 691.7249 693.6317 695.3778 698.0439 890.3297 892.0500 899.7679 -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 0.732259 -0.382300 -0.369409 -0.410320 -0.819317 0.511943 0.523601 0.464277 0.469003 0.438237 -0.875047 0.438928 -0.859832 0.464849 0.476628 0.435111 -0.852550 0.437959 -0.875023 0.429015 -0.842222 0.464210 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 4.2677 9.3823 9.3694 9.4103 8.8193 0.4881 0.4764 0.5357 0.5310 0.5618 8.8750 0.5611 8.8598 0.5352 0.5234 0.5649 8.8526 0.5620 8.8750 0.5710 8.8422 0.5358 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 0.7323 -0.3823 -0.3694 -0.4103 -0.8193 0.5119 0.5236 0.4643 0.4690 0.4382 -0.8750 0.4389 -0.8598 0.4648 0.4766 0.4351 -0.8526 0.4380 -0.8750 0.4290 -0.8422 0.4642 3.6232 1.0334 1.0399 1.0008 1.8042 0.7620 0.7477 0.8084 0.7923 0.7915 1.6867 0.7889 1.6982 0.8080 0.7994 0.7920 1.6971 0.7911 1.6649 0.7974 1.7107 0.7928 3.6232 1.0334 1.0399 1.0008 1.8042 0.7620 0.7477 0.8084 0.7923 0.7915 1.6867 0.7889 1.6982 0.8080 0.7994 0.7920 1.6971 0.7911 1.6649 0.7974 1.7107 0.7928 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9258 0.9957 0.8738 0.7252 0.5333 0.4936 0.2202 0.2446 0.1578 0.6497 0.7068 0.7882 0.7872 0.6091 0.6489 0.7910 0.1583 0.1882 0.7887 0.7963 0.7190 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007953649 -781.622342556346 0.54158 -0.47225 0.06933 5.98883 -5.68086 0.30797 -10.50574 9.68913 -0.81661 0.87550 2.22535 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:-.0186,-.6293,.8191;.7976,-1.4055,1.6336;-1.3365,-1.0039,.8854;.1312,.7281,1.1701;.4407,-.8158,-.6061;1.4171,-.6304,-.8238;-.2254,-.6822,-1.3903;-2.6363,1.7386,-1.1445;-1.4797,1.7325,.7672;2.9219,.9342,1.904;-1.1836,-.5681,-2.4745;-1.7829,-1.3178,-2.434;2.9259,-.3892,-.9427;3.1913,-.1621,-.0204;-1.7595,.2433,-2.3872;3.3912,-1.2012,-1.1582;-2.3734,2.0092,.523;-2.9439,1.4075,1.0075;-2.7283,1.4933,-2.0937;-2.5713,2.2916,-2.6004;3.2633,.0609,1.6953;2.5545,-.5392,1.9634; 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 669.9361636299 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 2.019e-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 0.022 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:-.0186,-.6293,.8191;.7976,-1.4055,1.6336;-1.3365,-1.0039,.8854;.1312,.7281,1.1701;.4407,-.8158,-.6061;1.4171,-.6304,-.8238;-.2254,-.6822,-1.3903;-2.6363,1.7386,-1.1445;-1.4797,1.7325,.7672;2.9219,.9342,1.904;-1.1836,-.5681,-2.4745;-1.7829,-1.3178,-2.434;2.9259,-.3892,-.9427;3.1913,-.1621,-.0204;-1.7595,.2433,-2.3872;3.3912,-1.2012,-1.1582;-2.3734,2.0092,.523;-2.9439,1.4075,1.0075;-2.7283,1.4933,-2.0937;-2.5713,2.2916,-2.6004;3.2633,.0609,1.6953;2.5545,-.5392,1.9634; -781.69038601 669.93616363 -1451.62654964 -2418.83426771 967.20771808 -1558.69891717 777.00853116 2.00602549 46.000011534183 46.000011534183 92.000023068365 -49.233535539733 -4.186056896774 -53.419592436507 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 -681.7303 -681.6333 -681.4622 -531.2464 -530.9418 -530.8454 -530.8414 -530.6979 -530.5239 -192.2725 -35.6490 -34.3620 -34.3224 -31.6406 -31.0950 -30.9039 -30.7090 -30.5426 -30.2418 -17.9138 -17.7644 -16.8299 -16.7938 -16.5909 -16.5489 -16.4681 -15.9501 -15.2761 -15.0148 -13.7999 -13.4400 -13.2258 -12.9854 -12.6010 -12.5203 -12.3112 -12.2119 -11.8951 -11.7249 -11.4973 -11.1191 -10.9126 -10.6389 -10.4901 -10.4845 -10.3534 2.7599 3.0885 3.7810 4.0816 4.3051 5.8271 6.0046 6.7938 7.4995 7.7942 8.0993 8.3833 8.7829 9.2814 10.2138 10.5963 11.3447 12.9564 14.4965 15.1532 21.3225 22.2384 22.4555 22.8890 23.4122 23.5980 24.0462 24.7169 25.0082 25.1865 25.5070 26.3046 26.5587 26.9545 27.1644 27.7205 28.1868 28.7234 29.9041 30.0901 30.3386 30.9049 31.1082 31.6920 31.8317 31.9242 32.2133 32.5664 32.7155 32.9358 33.3340 33.5274 34.0254 34.0952 34.3851 34.5715 34.9817 35.6245 36.0490 36.6700 37.1273 37.7386 38.0624 40.1059 40.8673 41.2678 42.2677 45.2474 45.7402 46.4240 46.9294 47.2510 47.4417 47.6245 47.7246 47.8721 47.9209 48.0527 48.1900 48.2705 48.4162 48.5343 48.6966 48.8917 48.9543 49.0881 49.2535 49.5209 50.0466 51.5964 52.1254 52.7344 52.9459 53.1767 53.6765 56.2763 57.3961 59.8601 65.7780 66.4872 66.8787 67.2104 68.0103 68.5713 68.9570 69.1862 70.0100 72.7704 73.3475 73.9414 74.6076 76.2301 77.0503 80.4662 82.5330 88.3867 88.9915 89.3948 270.2437 687.8097 688.4406 691.7569 693.6638 695.3991 698.0869 890.3248 892.0463 899.7701 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 0.731342 -0.382886 -0.369189 -0.409971 -0.818234 0.512206 0.523928 0.464257 0.468785 0.438611 -0.875313 0.438888 -0.860421 0.464854 0.476941 0.434787 -0.852175 0.438189 -0.875526 0.428924 -0.841869 0.463871 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 4.2687 9.3829 9.3692 9.4100 8.8182 0.4878 0.4761 0.5357 0.5312 0.5614 8.8753 0.5611 8.8604 0.5351 0.5231 0.5652 8.8522 0.5618 8.8755 0.5711 8.8419 0.5361 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 0.7313 -0.3829 -0.3692 -0.4100 -0.8182 0.5122 0.5239 0.4643 0.4688 0.4386 -0.8753 0.4389 -0.8604 0.4649 0.4769 0.4348 -0.8522 0.4382 -0.8755 0.4289 -0.8419 0.4639 3.6243 1.0325 1.0403 1.0011 1.8058 0.7619 0.7471 0.8085 0.7924 0.7913 1.6862 0.7888 1.6969 0.8079 0.7992 0.7922 1.6982 0.7910 1.6642 0.7974 1.7114 0.7930 3.6243 1.0325 1.0403 1.0011 1.8058 0.7619 0.7471 0.8085 0.7924 0.7913 1.6862 0.7888 1.6969 0.8079 0.7992 0.7922 1.6982 0.7910 1.6642 0.7974 1.7114 0.7930 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9252 0.9958 0.8744 0.7267 0.5338 0.4937 0.2196 0.2442 0.1588 0.6489 0.7073 0.7878 0.7872 0.6089 0.6481 0.7912 0.1591 0.1881 0.7883 0.7964 0.7196 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007960316 -781.622507521505 0.57394 -0.49382 0.08013 5.91666 -5.62635 0.29032 -10.47420 9.65725 -0.81695 0.87070 2.21314 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:-.0329,-.6106,.8039;.7707,-1.3574,1.6637;-1.3572,-.9577,.8919;.1377,.7646,1.076;.4356,-.8906,-.6054;1.4055,-.6774,-.8158;-.225,-.726,-1.3888;-2.6269,1.7356,-1.1163;-1.4896,1.7713,.7563;2.9049,.9186,1.8958;-1.1693,-.5682,-2.4737;-1.7754,-1.3147,-2.4752;2.9061,-.3788,-.9349;3.1737,-.1514,-.0117;-1.7395,.2449,-2.3717;3.4214,-1.1562,-1.1731;-2.4029,2.0117,.5411;-2.9281,1.358,1.0152;-2.7106,1.4923,-2.0685;-2.5483,2.2947,-2.567;3.2703,.0538,1.6904;2.5751,-.5618,1.9602; 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 670.8126126236 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 2.028e-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 0.010 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:-.0329,-.6106,.8039;.7707,-1.3574,1.6637;-1.3572,-.9577,.8919;.1377,.7646,1.076;.4356,-.8906,-.6054;1.4055,-.6774,-.8158;-.225,-.726,-1.3888;-2.6269,1.7356,-1.1163;-1.4896,1.7713,.7563;2.9049,.9186,1.8958;-1.1693,-.5682,-2.4737;-1.7754,-1.3147,-2.4752;2.9061,-.3788,-.9349;3.1737,-.1514,-.0117;-1.7395,.2449,-2.3717;3.4214,-1.1562,-1.1731;-2.4029,2.0117,.5411;-2.9281,1.358,1.0152;-2.7106,1.4923,-2.0685;-2.5483,2.2947,-2.567;3.2703,.0538,1.6904;2.5751,-.5618,1.9602; -781.69092962 670.81261262 -1452.50354224 -2420.57446173 968.07091949 -1558.67966810 776.98873848 2.00605181 46.000000572115 46.000000572115 92.000001144231 -49.230458080699 -4.185974703482 -53.416432784181 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 -681.7609 -681.6287 -681.5104 -531.2674 -530.9130 -530.8848 -530.8488 -530.7109 -530.4931 -192.3097 -35.6521 -34.3593 -34.3502 -31.6613 -31.0952 -30.9099 -30.7070 -30.5262 -30.2154 -17.9097 -17.7477 -16.7959 -16.7912 -16.5964 -16.4978 -16.4434 -15.9568 -15.2805 -15.0199 -13.8363 -13.4456 -13.2428 -13.0299 -12.6035 -12.5313 -12.3000 -12.2266 -11.9102 -11.7268 -11.5182 -11.1784 -10.8943 -10.6476 -10.4958 -10.4669 -10.3346 2.7551 3.0893 3.7768 4.0714 4.3263 5.8077 5.9542 6.7660 7.5107 7.7995 8.1549 8.3769 8.7698 9.3442 10.1519 10.5855 11.2554 12.9011 14.3552 15.0858 21.3852 22.2331 22.4049 22.8049 23.3384 23.6092 24.0473 24.6991 24.9957 25.1791 25.5426 26.3539 26.5603 26.9465 27.1613 27.7774 28.1206 28.7641 29.8265 30.1099 30.3105 30.8846 31.1603 31.7174 31.8052 31.9655 32.2211 32.5466 32.6816 32.9418 33.3755 33.5872 33.9695 34.0085 34.4506 34.5547 34.9633 35.6477 36.1718 36.7229 37.1130 37.6310 38.1097 40.2303 40.8917 41.2321 42.0311 45.1931 45.6408 46.1706 47.0181 47.2255 47.4108 47.6656 47.7601 47.8574 47.9232 48.0778 48.1909 48.2649 48.4672 48.5723 48.6950 48.8316 48.8513 48.9614 49.2194 49.5094 49.8985 51.6689 52.1419 52.6523 52.9902 53.1358 53.6822 56.2680 57.3015 59.7956 65.6641 66.3267 66.8252 67.3800 68.0864 68.5903 68.9735 69.2352 69.8809 72.7230 73.2142 74.0780 74.7596 76.2339 77.0022 80.3648 82.5026 88.2846 88.9310 89.3208 270.1175 687.7070 688.4133 691.8524 693.7737 695.5202 698.1542 890.2323 892.0116 899.6811 -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 0.732517 -0.385209 -0.368873 -0.411071 -0.815486 0.512441 0.524549 0.463913 0.467073 0.439492 -0.876027 0.438864 -0.862458 0.464671 0.477395 0.434022 -0.849840 0.439492 -0.876404 0.428105 -0.840178 0.463010 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 4.2675 9.3852 9.3689 9.4111 8.8155 0.4876 0.4755 0.5361 0.5329 0.5605 8.8760 0.5611 8.8625 0.5353 0.5226 0.5660 8.8498 0.5605 8.8764 0.5719 8.8402 0.5370 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 0.7325 -0.3852 -0.3689 -0.4111 -0.8155 0.5124 0.5245 0.4639 0.4671 0.4395 -0.8760 0.4389 -0.8625 0.4647 0.4774 0.4340 -0.8498 0.4395 -0.8764 0.4281 -0.8402 0.4630 3.6226 1.0292 1.0415 0.9999 1.8119 0.7618 0.7456 0.8090 0.7932 0.7905 1.6845 0.7889 1.6930 0.8079 0.7991 0.7930 1.7030 0.7910 1.6628 0.7980 1.7145 0.7935 3.6226 1.0292 1.0415 0.9999 1.8119 0.7618 0.7456 0.8090 0.7932 0.7905 1.6845 0.7889 1.6930 0.8079 0.7991 0.7930 1.7030 0.7910 1.6628 0.7980 1.7145 0.7935 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.9232 0.9951 0.8739 0.7295 0.5361 0.4945 0.2178 0.2426 0.1629 0.6455 0.7099 0.7869 0.7873 0.6080 0.6454 0.7919 0.1618 0.1888 0.7861 0.7971 0.7215 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007982724 -781.622795103039 0.73789 -0.58406 0.15382 5.64027 -5.39734 0.24293 -10.36459 9.53334 -0.83125 0.87957 2.23570 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:-.0317,-.6139,.8043;.7719,-1.3634,1.6583;-1.3564,-.9608,.8884;.139,.757,1.0869;.4354,-.8876,-.6053;1.4063,-.6731,-.8162;-.2244,-.7222,-1.3899;-2.6395,1.731,-1.1167;-1.4875,1.7666,.7627;2.91,.9238,1.8951;-1.1697,-.5691,-2.4753;-1.7744,-1.3157,-2.4744;2.9089,-.3784,-.9368;3.1749,-.1554,-.0124;-1.7412,.2433,-2.3732;3.4149,-1.159,-1.1744;-2.3954,2.0119,.5388;-2.9283,1.3699,1.0145;-2.7086,1.4911,-2.0712;-2.544,2.2955,-2.5658;3.2673,.0558,1.6911;2.5676,-.5525,1.9641; 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 670.9568201064 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 2.028e-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 0.010 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:-.0317,-.6139,.8043;.7719,-1.3634,1.6583;-1.3564,-.9608,.8884;.139,.757,1.0869;.4354,-.8876,-.6053;1.4063,-.6731,-.8162;-.2244,-.7222,-1.3899;-2.6395,1.731,-1.1167;-1.4875,1.7666,.7627;2.91,.9238,1.8951;-1.1697,-.5691,-2.4753;-1.7744,-1.3157,-2.4744;2.9089,-.3784,-.9368;3.1749,-.1554,-.0124;-1.7412,.2433,-2.3732;3.4149,-1.159,-1.1744;-2.3954,2.0119,.5388;-2.9283,1.3699,1.0145;-2.7086,1.4911,-2.0712;-2.544,2.2955,-2.5658;3.2673,.0558,1.6911;2.5676,-.5525,1.9641; -781.69099198 670.95682011 -1452.64781209 -2420.86608592 968.21827383 -1558.70103654 777.01004456 2.00602431 46.000004070043 46.000004070043 92.000008140085 -49.233296267484 -4.186247525225 -53.419543792709 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 -681.7538 -681.6219 -681.4911 -531.2636 -530.9089 -530.8771 -530.8374 -530.7054 -530.4972 -192.2842 -35.6567 -34.3597 -34.3438 -31.6535 -31.0986 -30.9166 -30.7210 -30.5367 -30.2186 -17.8964 -17.7416 -16.8050 -16.7918 -16.5988 -16.5193 -16.4574 -15.9609 -15.2781 -15.0200 -13.8331 -13.4472 -13.2444 -13.0226 -12.6055 -12.5254 -12.3015 -12.2208 -11.9011 -11.7207 -11.5095 -11.1731 -10.8902 -10.6426 -10.4947 -10.4821 -10.3295 2.7655 3.0986 3.7888 4.0864 4.3309 5.8179 5.9779 6.7755 7.5188 7.8078 8.1638 8.3966 8.7725 9.3292 10.1609 10.5874 11.2862 12.9364 14.4065 15.1182 21.4001 22.2327 22.4252 22.8239 23.3512 23.6152 24.0614 24.7024 25.0024 25.1877 25.5563 26.3500 26.5713 26.9563 27.1636 27.7721 28.1269 28.7569 29.8295 30.1244 30.3112 30.8731 31.1649 31.7294 31.8288 31.9638 32.2148 32.5562 32.6952 32.9496 33.3611 33.5800 33.9757 34.0186 34.4398 34.5813 34.9712 35.6591 36.1682 36.7288 37.1244 37.6775 38.1082 40.2262 40.8708 41.2442 42.0569 45.2139 45.7287 46.1931 47.0333 47.2388 47.4165 47.6640 47.7715 47.8562 47.9286 48.0805 48.1807 48.2709 48.4564 48.5656 48.7158 48.8597 48.8720 48.9957 49.2313 49.5069 49.9014 51.6720 52.1499 52.6639 52.9908 53.1456 53.6855 56.2777 57.3661 59.8653 65.7147 66.4275 66.9035 67.4013 68.1463 68.6245 68.9934 69.1859 69.9271 72.7430 73.3068 74.1043 74.7516 76.2211 76.9967 80.3297 82.5482 88.3389 88.9637 89.4061 270.1987 687.7270 688.4261 691.8491 693.7622 695.4975 698.1416 890.3074 892.0360 899.7296 -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 0.729888 -0.383942 -0.369301 -0.409978 -0.814898 0.512059 0.524416 0.464339 0.467553 0.439244 -0.876073 0.438763 -0.862226 0.464731 0.477654 0.434228 -0.850427 0.439270 -0.876636 0.428433 -0.840356 0.463257 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 4.2701 9.3839 9.3693 9.4100 8.8149 0.4879 0.4756 0.5357 0.5324 0.5608 8.8761 0.5612 8.8622 0.5353 0.5223 0.5658 8.8504 0.5607 8.8766 0.5716 8.8404 0.5367 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 0.7299 -0.3839 -0.3693 -0.4100 -0.8149 0.5121 0.5244 0.4643 0.4676 0.4392 -0.8761 0.4388 -0.8622 0.4647 0.4777 0.4342 -0.8504 0.4393 -0.8766 0.4284 -0.8404 0.4633 3.6260 1.0305 1.0407 1.0012 1.8126 0.7621 0.7457 0.8086 0.7930 0.7906 1.6845 0.7890 1.6936 0.8079 0.7987 0.7927 1.7022 0.7909 1.6628 0.7977 1.7141 0.7933 3.6260 1.0305 1.0407 1.0012 1.8126 0.7621 0.7457 0.8086 0.7930 0.7906 1.6845 0.7890 1.6936 0.8079 0.7987 0.7927 1.7022 0.7909 1.6628 0.7977 1.7141 0.7933 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9248 0.9946 0.8755 0.7302 0.5361 0.4945 0.2181 0.2427 0.1620 0.6459 0.7097 0.7872 0.7874 0.6078 0.6458 0.7917 0.1613 0.1886 0.7865 0.7968 0.7213 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007980261 -781.622849599146 0.71290 -0.57983 0.13307 5.68607 -5.42601 0.26006 -10.35822 9.53946 -0.81876 0.86932 2.20963 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:-.0329,-.6154,.8032;.769,-1.364,1.6577;-1.3591,-.958,.886;.1413,.7543,1.0844;.4334,-.8941,-.605;1.4044,-.6777,-.8163;-.2247,-.7246,-1.3906;-2.6325,1.7324,-1.1146;-1.487,1.77,.7628;2.9124,.9283,1.8932;-1.1691,-.5687,-2.4766;-1.7724,-1.3161,-2.4796;2.9069,-.3769,-.9364;3.1737,-.1579,-.0114;-1.7421,.2426,-2.3712;3.4143,-1.1543,-1.1795;-2.3963,2.0135,.5432;-2.9253,1.3668,1.0167;-2.707,1.4903,-2.0676;-2.5398,2.2923,-2.565;3.2653,.0578,1.692;2.5626,-.5459,1.967; 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 671.0893721091 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 2.029e-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 0.018 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:-.0329,-.6154,.8032;.769,-1.364,1.6577;-1.3591,-.958,.886;.1413,.7543,1.0844;.4334,-.8941,-.605;1.4044,-.6777,-.8163;-.2247,-.7246,-1.3906;-2.6325,1.7324,-1.1146;-1.487,1.77,.7628;2.9124,.9283,1.8932;-1.1691,-.5687,-2.4766;-1.7724,-1.3161,-2.4796;2.9069,-.3769,-.9364;3.1737,-.1579,-.0114;-1.7421,.2426,-2.3712;3.4143,-1.1543,-1.1795;-2.3963,2.0135,.5432;-2.9253,1.3668,1.0167;-2.707,1.4903,-2.0676;-2.5398,2.2923,-2.565;3.2653,.0578,1.692;2.5626,-.5459,1.967; -781.69103625 671.08937211 -1452.78040836 -2421.12960469 968.34919633 -1558.70779594 777.01675969 2.00601567 46.000003115607 46.000003115607 92.000006231215 -49.234033904871 -4.186317023007 -53.420350927878 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 -681.7504 -681.6198 -681.4859 -531.2660 -530.9071 -530.8767 -530.8366 -530.7059 -530.5020 -192.2724 -35.6604 -34.3629 -34.3411 -31.6525 -31.0997 -30.9202 -30.7218 -30.5391 -30.2255 -17.8882 -17.7384 -16.8087 -16.7936 -16.5989 -16.5206 -16.4631 -15.9647 -15.2773 -15.0218 -13.8343 -13.4469 -13.2447 -13.0224 -12.6038 -12.5234 -12.3027 -12.2198 -11.8995 -11.7256 -11.5078 -11.1763 -10.8872 -10.6419 -10.4963 -10.4808 -10.3376 2.7665 3.0999 3.7911 4.0873 4.3309 5.8168 5.9742 6.7713 7.5241 7.8103 8.1714 8.3988 8.7778 9.3288 10.1513 10.5851 11.2964 12.9509 14.4293 15.1273 21.4212 22.2394 22.4407 22.8240 23.3492 23.6172 24.0722 24.7052 25.0102 25.1920 25.5575 26.3558 26.5734 26.9525 27.1618 27.7748 28.1161 28.7519 29.8214 30.1288 30.3073 30.8711 31.1676 31.7262 31.8251 31.9599 32.2074 32.5453 32.6943 32.9470 33.3653 33.5765 33.9725 34.0174 34.4392 34.5958 34.9709 35.6622 36.1869 36.7415 37.1228 37.6930 38.1109 40.2330 40.8421 41.2430 42.0533 45.2256 45.7724 46.1715 47.0456 47.2450 47.4198 47.6645 47.7851 47.8551 47.9281 48.0804 48.1800 48.2665 48.4509 48.5674 48.7204 48.8613 48.8823 49.0100 49.2295 49.5048 49.8944 51.6785 52.1486 52.6581 52.9887 53.1486 53.7000 56.2924 57.3965 59.8948 65.7278 66.4175 66.9280 67.4268 68.1806 68.6468 69.0115 69.2042 69.9400 72.7366 73.2885 74.1141 74.7494 76.2026 76.9809 80.3002 82.5699 88.3629 88.9663 89.4601 270.2358 687.7208 688.4216 691.8513 693.7670 695.5168 698.1349 890.3505 892.0451 899.7542 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 0.728560 -0.383092 -0.369795 -0.409450 -0.814285 0.511826 0.524237 0.464234 0.467176 0.439125 -0.876238 0.438771 -0.862310 0.464780 0.477594 0.434215 -0.850060 0.439503 -0.876305 0.428441 -0.840312 0.463384 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 4.2714 9.3831 9.3698 9.4094 8.8143 0.4882 0.4758 0.5358 0.5328 0.5609 8.8762 0.5612 8.8623 0.5352 0.5224 0.5658 8.8501 0.5605 8.8763 0.5716 8.8403 0.5366 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 0.7286 -0.3831 -0.3698 -0.4094 -0.8143 0.5118 0.5242 0.4642 0.4672 0.4391 -0.8762 0.4388 -0.8623 0.4648 0.4776 0.4342 -0.8501 0.4395 -0.8763 0.4284 -0.8403 0.4634 3.6277 1.0314 1.0400 1.0017 1.8136 0.7623 0.7457 0.8087 0.7931 0.7907 1.6843 0.7889 1.6934 0.8078 0.7987 0.7927 1.7027 0.7908 1.6632 0.7977 1.7140 0.7931 3.6277 1.0314 1.0400 1.0017 1.8136 0.7623 0.7457 0.8087 0.7931 0.7907 1.6843 0.7889 1.6934 0.8078 0.7987 0.7927 1.7027 0.7908 1.6632 0.7977 1.7140 0.7931 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9261 0.9937 0.8767 0.7305 0.5365 0.4947 0.2179 0.2427 0.1622 0.6460 0.7106 0.7873 0.7874 0.6075 0.6459 0.7917 0.1611 0.1889 0.7862 0.7968 0.7213 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007981172 -781.622882448274 0.73187 -0.58654 0.14533 5.69338 -5.43035 0.26303 -10.35486 9.52615 -0.82871 0.88152 2.24063 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:-.0361,-.618,.8003;.7597,-1.3635,1.6609;-1.3661,-.9504,.8818;.146,.7519,1.0715;.4295,-.913,-.6051;1.3992,-.6896,-.8162;-.2251,-.7349,-1.3924;-2.6318,1.7305,-1.1074;-1.4843,1.7815,.7653;2.9156,.9363,1.8882;-1.1653,-.5682,-2.4802;-1.7683,-1.3159,-2.4931;2.9005,-.3754,-.9365;3.1662,-.1553,-.0116;-1.7385,.2425,-2.3668;3.4184,-1.1445,-1.1856;-2.3972,2.0169,.5516;-2.9169,1.3598,1.0225;-2.7,1.4883,-2.061;-2.5267,2.2897,-2.5575;3.2618,.0615,1.6926;2.5545,-.5354,1.9712; 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 671.2690314294 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 2.033e-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 0.022 sec Total time needed 0.032 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:-.0361,-.618,.8003;.7597,-1.3635,1.6609;-1.3661,-.9504,.8818;.146,.7519,1.0715;.4295,-.913,-.6051;1.3992,-.6896,-.8162;-.2251,-.7349,-1.3924;-2.6318,1.7305,-1.1074;-1.4843,1.7815,.7653;2.9156,.9363,1.8882;-1.1653,-.5682,-2.4802;-1.7683,-1.3159,-2.4931;2.9005,-.3754,-.9365;3.1662,-.1553,-.0116;-1.7385,.2425,-2.3668;3.4184,-1.1445,-1.1856;-2.3972,2.0169,.5516;-2.9169,1.3598,1.0225;-2.7,1.4883,-2.061;-2.5267,2.2897,-2.5575;3.2618,.0615,1.6926;2.5545,-.5354,1.9712; -781.69108196 671.26903143 -1452.96011339 -2421.49713162 968.53701822 -1558.70468965 777.01360768 2.00601981 46.000001616765 46.000001616765 92.000003233530 -49.233442122832 -4.186240727570 -53.419682850402 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 -681.7502 -681.6199 -681.4778 -531.2657 -530.9036 -530.8809 -530.8295 -530.7091 -530.5120 -192.2661 -35.6610 -34.3660 -34.3345 -31.6481 -31.0942 -30.9200 -30.7165 -30.5353 -30.2266 -17.8704 -17.7255 -16.8065 -16.7894 -16.5991 -16.5234 -16.4592 -15.9667 -15.2734 -15.0196 -13.8369 -13.4431 -13.2440 -13.0240 -12.5983 -12.5184 -12.3026 -12.2179 -11.8928 -11.7267 -11.5063 -11.1839 -10.8789 -10.6377 -10.4958 -10.4833 -10.3398 2.7642 3.0976 3.7906 4.0818 4.3309 5.8061 5.9652 6.7604 7.5286 7.8062 8.1833 8.3998 8.7734 9.3247 10.1349 10.5835 11.2932 12.9601 14.4440 15.1208 21.4636 22.2433 22.4591 22.8213 23.3391 23.6242 24.0881 24.6963 25.0095 25.1990 25.5610 26.3606 26.5679 26.9413 27.1523 27.7849 28.0976 28.7414 29.7984 30.1357 30.2981 30.8556 31.1827 31.7209 31.8235 31.9521 32.2004 32.5333 32.6928 32.9468 33.3708 33.5829 33.9529 34.0145 34.4295 34.6176 34.9706 35.6716 36.2183 36.7680 37.1207 37.6979 38.1147 40.2524 40.7929 41.2408 42.0172 45.2300 45.8070 46.1041 47.0675 47.2572 47.4280 47.6723 47.8155 47.8510 47.9408 48.0917 48.1791 48.2623 48.4434 48.5711 48.7186 48.8581 48.8763 49.0150 49.2348 49.4964 49.8595 51.6898 52.1485 52.6465 52.9854 53.1604 53.7205 56.3094 57.4245 59.9048 65.7214 66.3628 66.9402 67.4710 68.1817 68.6660 69.0228 69.1858 69.9302 72.7079 73.2322 74.1190 74.7326 76.1621 76.9807 80.2588 82.5786 88.3737 88.9528 89.5081 270.2468 687.6894 688.4033 691.8527 693.7633 695.5374 698.1392 890.3862 892.0505 899.7685 -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 0.727646 -0.381997 -0.370876 -0.409303 -0.813286 0.511583 0.523941 0.464233 0.466481 0.438850 -0.876516 0.438631 -0.862694 0.464755 0.477775 0.434323 -0.849367 0.439804 -0.876075 0.428600 -0.840018 0.463512 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 4.2724 9.3820 9.3709 9.4093 8.8133 0.4884 0.4761 0.5358 0.5335 0.5612 8.8765 0.5614 8.8627 0.5352 0.5222 0.5657 8.8494 0.5602 8.8761 0.5714 8.8400 0.5365 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 0.7276 -0.3820 -0.3709 -0.4093 -0.8133 0.5116 0.5239 0.4642 0.4665 0.4388 -0.8765 0.4386 -0.8627 0.4648 0.4778 0.4343 -0.8494 0.4398 -0.8761 0.4286 -0.8400 0.4635 3.6290 1.0327 1.0385 1.0017 1.8154 0.7624 0.7459 0.8089 0.7934 0.7909 1.6837 0.7891 1.6926 0.8078 0.7983 0.7927 1.7037 0.7908 1.6635 0.7975 1.7141 0.7928 3.6290 1.0327 1.0385 1.0017 1.8154 0.7624 0.7459 0.8089 0.7934 0.7909 1.6837 0.7891 1.6926 0.8078 0.7983 0.7927 1.7037 0.7908 1.6635 0.7975 1.7141 0.7928 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9281 0.9918 0.8779 0.7308 0.5376 0.4950 0.2171 0.2427 0.1624 0.6459 0.7122 0.7875 0.7875 0.6067 0.6460 0.7916 0.1610 0.1893 0.7857 0.7966 0.7216 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007982575 -781.622932626015 0.77574 -0.61081 0.16493 5.70251 -5.42733 0.27519 -10.33046 9.49558 -0.83487 0.89440 2.27337 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:-.0369,-.6216,.7999;.7575,-1.3686,1.6602;-1.3675,-.9525,.8805;.1475,.748,1.0719;.4284,-.9149,-.6057;1.3978,-.6926,-.8172;-.2256,-.7368,-1.393;-2.6263,1.7321,-1.1066;-1.4825,1.7822,.7684;2.9146,.9428,1.888;-1.1643,-.5676,-2.4819;-1.7662,-1.3161,-2.4969;2.8986,-.3761,-.9371;3.1643,-.1556,-.0126;-1.7387,.2422,-2.3664;3.4171,-1.1443,-1.1864;-2.3948,2.0182,.5544;-2.9146,1.3623,1.0257;-2.6988,1.4879,-2.0588;-2.5243,2.2875,-2.5577;3.2586,.0673,1.6921;2.5511,-.529,1.9717; 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 671.2823582994 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 2.032e-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 0.014 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:-.0369,-.6216,.7999;.7575,-1.3686,1.6602;-1.3675,-.9525,.8805;.1475,.748,1.0719;.4284,-.9149,-.6057;1.3978,-.6926,-.8172;-.2256,-.7368,-1.393;-2.6263,1.7321,-1.1066;-1.4825,1.7822,.7684;2.9146,.9428,1.888;-1.1643,-.5676,-2.4819;-1.7662,-1.3161,-2.4969;2.8986,-.3761,-.9371;3.1643,-.1556,-.0126;-1.7387,.2422,-2.3664;3.4171,-1.1443,-1.1864;-2.3948,2.0182,.5544;-2.9146,1.3623,1.0257;-2.6988,1.4879,-2.0588;-2.5243,2.2875,-2.5577;3.2586,.0673,1.6921;2.5511,-.529,1.9717; -781.69103314 671.28235830 -1452.97339144 -2421.52559400 968.55220257 -1558.70810123 777.01706809 2.00601527 46.000000470649 46.000000470649 92.000000941298 -49.233944262743 -4.186236081370 -53.420180344113 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 -681.6173 -681.4743 -531.2608 -530.9022 -530.8784 -530.8285 -530.7036 -530.5160 -192.2636 -35.6571 -34.3626 -34.3306 -31.6501 -31.0937 -30.9216 -30.7171 -30.5375 -30.2313 -17.8713 -17.7268 -16.8109 -16.7882 -16.5988 -16.5258 -16.4621 -15.9647 -15.2708 -15.0163 -13.8347 -13.4406 -13.2408 -13.0201 -12.5963 -12.5163 -12.3015 -12.2158 -11.8911 -11.7281 -11.5036 -11.1806 -10.8778 -10.6365 -10.4962 -10.4823 -10.3444 2.7662 3.0990 3.7919 4.0827 4.3310 5.8023 5.9706 6.7616 7.5282 7.8070 8.1857 8.4001 8.7724 9.3290 10.1361 10.5892 11.3009 12.9611 14.4540 15.1200 21.4715 22.2503 22.4724 22.8240 23.3396 23.6250 24.0930 24.7011 25.0169 25.2048 25.5633 26.3609 26.5707 26.9429 27.1494 27.7876 28.0953 28.7386 29.8000 30.1390 30.2960 30.8626 31.1826 31.7149 31.8274 31.9489 32.1999 32.5258 32.6947 32.9483 33.3763 33.5837 33.9599 34.0175 34.4272 34.6247 34.9706 35.6743 36.2188 36.7667 37.1227 37.6981 38.1113 40.2510 40.7663 41.2396 42.0233 45.2400 45.8025 46.1046 47.0700 47.2589 47.4254 47.6730 47.8144 47.8505 47.9365 48.0907 48.1780 48.2606 48.4391 48.5696 48.7187 48.8603 48.8814 49.0140 49.2350 49.5001 49.8607 51.6909 52.1529 52.6494 52.9859 53.1640 53.7280 56.3158 57.4439 59.9070 65.7164 66.3689 66.9432 67.4681 68.1999 68.6781 69.0263 69.1966 69.9327 72.6952 73.2412 74.1173 74.7252 76.1753 76.9960 80.2970 82.5830 88.3786 88.9552 89.5024 270.2480 687.6872 688.4024 691.8513 693.7614 695.5459 698.1463 890.3875 892.0555 899.7764 -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 0.727733 -0.381820 -0.371074 -0.409520 -0.813196 0.511578 0.523896 0.464259 0.466281 0.438843 -0.876554 0.438569 -0.862662 0.464816 0.477729 0.434309 -0.849257 0.439825 -0.875825 0.428602 -0.840030 0.463497 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 4.2723 9.3818 9.3711 9.4095 8.8132 0.4884 0.4761 0.5357 0.5337 0.5612 8.8766 0.5614 8.8627 0.5352 0.5223 0.5657 8.8493 0.5602 8.8758 0.5714 8.8400 0.5365 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 0.7277 -0.3818 -0.3711 -0.4095 -0.8132 0.5116 0.5239 0.4643 0.4663 0.4388 -0.8766 0.4386 -0.8627 0.4648 0.4777 0.4343 -0.8493 0.4398 -0.8758 0.4286 -0.8400 0.4635 3.6289 1.0329 1.0383 1.0013 1.8154 0.7624 0.7460 0.8089 0.7935 0.7909 1.6837 0.7891 1.6926 0.8078 0.7983 0.7927 1.7037 0.7908 1.6639 0.7975 1.7139 0.7927 3.6289 1.0329 1.0383 1.0013 1.8154 0.7624 0.7460 0.8089 0.7935 0.7909 1.6837 0.7891 1.6926 0.8078 0.7983 0.7927 1.7037 0.7908 1.6639 0.7975 1.7139 0.7927 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.9287 0.9916 0.8777 0.7306 0.5378 0.4951 0.2170 0.2428 0.1621 0.6462 0.7126 0.7875 0.7875 0.6067 0.6463 0.7916 0.1606 0.1894 0.7857 0.7966 0.7218 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007981409 -781.622939232395 0.78536 -0.61541 0.16995 5.73240 -5.45339 0.27901 -10.32763 9.49055 -0.83708 0.89857 2.28398 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:-.0377,-.6246,.7997;.757,-1.3731,1.6589;-1.3679,-.9564,.8808;.1468,.7451,1.0734;.428,-.9153,-.6065;1.397,-.693,-.8176;-.2266,-.7381,-1.393;-2.6257,1.7323,-1.1051;-1.4796,1.7829,.7683;2.9102,.9474,1.8865;-1.1638,-.568,-2.483;-1.7661,-1.3161,-2.4996;2.8979,-.3778,-.9376;3.1632,-.1541,-.0139;-1.738,.2417,-2.3666;3.4172,-1.1461,-1.184;-2.392,2.0206,.5562;-2.9117,1.3639,1.0268;-2.6972,1.4884,-2.0576;-2.5223,2.2881,-2.5562;3.2559,.0726,1.6911;2.5507,-.5256,1.9717; 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 671.2357397792 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 2.030e-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 0.022 sec Total time needed 0.032 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:-.0377,-.6246,.7997;.757,-1.3731,1.6589;-1.3679,-.9564,.8808;.1468,.7451,1.0734;.428,-.9153,-.6065;1.397,-.693,-.8176;-.2266,-.7381,-1.393;-2.6257,1.7323,-1.1051;-1.4796,1.7829,.7683;2.9102,.9474,1.8865;-1.1638,-.568,-2.483;-1.7661,-1.3161,-2.4996;2.8979,-.3778,-.9376;3.1632,-.1541,-.0139;-1.738,.2417,-2.3666;3.4172,-1.1461,-1.184;-2.392,2.0206,.5562;-2.9117,1.3639,1.0268;-2.6972,1.4884,-2.0576;-2.5223,2.2881,-2.5562;3.2559,.0726,1.6911;2.5507,-.5256,1.9717; -781.69099120 671.23573978 -1452.92673098 -2421.43119492 968.50446394 -1558.70790816 777.01691696 2.00601541 46.000000041360 46.000000041360 92.000000082720 -49.233941438557 -4.186191359908 -53.420132798465 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 -681.7478 -681.6127 -681.4767 -531.2606 -530.9020 -530.8766 -530.8295 -530.7069 -530.5180 -192.2654 -35.6545 -34.3577 -34.3325 -31.6529 -31.0947 -30.9217 -30.7181 -30.5391 -30.2325 -17.8755 -17.7288 -16.8117 -16.7893 -16.6009 -16.5258 -16.4601 -15.9631 -15.2697 -15.0152 -13.8344 -13.4402 -13.2400 -13.0187 -12.5970 -12.5174 -12.2995 -12.2153 -11.8927 -11.7288 -11.5031 -11.1802 -10.8794 -10.6375 -10.4965 -10.4837 -10.3449 2.7651 3.0982 3.7898 4.0834 4.3296 5.8009 5.9692 6.7616 7.5271 7.8037 8.1848 8.3983 8.7677 9.3264 10.1375 10.5937 11.2979 12.9588 14.4535 15.1175 21.4692 22.2485 22.4741 22.8222 23.3405 23.6230 24.0894 24.7028 25.0184 25.2089 25.5635 26.3573 26.5720 26.9445 27.1478 27.7898 28.0955 28.7375 29.7993 30.1384 30.2917 30.8625 31.1796 31.7102 31.8302 31.9476 32.2005 32.5216 32.6889 32.9471 33.3763 33.5864 33.9713 34.0209 34.4184 34.6266 34.9678 35.6776 36.2135 36.7597 37.1223 37.6933 38.1128 40.2507 40.7584 41.2447 42.0221 45.2379 45.7893 46.1106 47.0687 47.2554 47.4236 47.6722 47.8100 47.8479 47.9340 48.0905 48.1779 48.2606 48.4379 48.5690 48.7139 48.8585 48.8809 49.0082 49.2329 49.5008 49.8607 51.6891 52.1550 52.6477 52.9849 53.1631 53.7297 56.3067 57.4514 59.8989 65.7080 66.3565 66.9340 67.4617 68.1975 68.6803 69.0210 69.1876 69.9318 72.6928 73.2401 74.1103 74.7089 76.1803 76.9997 80.3208 82.5789 88.3727 88.9616 89.4829 270.2369 687.6856 688.3977 691.8447 693.7528 695.5389 698.1521 890.3740 892.0575 899.7749 -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 0.728031 -0.382085 -0.370761 -0.409857 -0.813340 0.511750 0.523934 0.464141 0.466209 0.438891 -0.876483 0.438555 -0.862689 0.464837 0.477702 0.434354 -0.849223 0.439778 -0.875827 0.428646 -0.839991 0.463429 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 4.2720 9.3821 9.3708 9.4099 8.8133 0.4883 0.4761 0.5359 0.5338 0.5611 8.8765 0.5614 8.8627 0.5352 0.5223 0.5656 8.8492 0.5602 8.8758 0.5714 8.8400 0.5366 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 0.7280 -0.3821 -0.3708 -0.4099 -0.8133 0.5117 0.5239 0.4641 0.4662 0.4389 -0.8765 0.4386 -0.8627 0.4648 0.4777 0.4344 -0.8492 0.4398 -0.8758 0.4286 -0.8400 0.4634 3.6286 1.0324 1.0388 1.0009 1.8151 0.7623 0.7460 0.8090 0.7936 0.7909 1.6838 0.7891 1.6926 0.8077 0.7983 0.7927 1.7037 0.7908 1.6638 0.7975 1.7138 0.7927 3.6286 1.0324 1.0388 1.0009 1.8151 0.7623 0.7460 0.8090 0.7936 0.7909 1.6838 0.7891 1.6926 0.8077 0.7983 0.7927 1.7037 0.7908 1.6638 0.7975 1.7138 0.7927 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9287 0.9922 0.8770 0.7305 0.5378 0.4951 0.2168 0.2428 0.1621 0.6463 0.7126 0.7875 0.7875 0.6069 0.6465 0.7916 0.1603 0.1892 0.7858 0.7966 0.7221 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007980396 -781.622941935611 0.79003 -0.61993 0.17010 5.75980 -5.47934 0.28046 -10.32782 9.48961 -0.83822 0.90011 2.28789 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:-.0377,-.6246,.7997;.757,-1.3731,1.6589;-1.3679,-.9564,.8808;.1468,.7451,1.0734;.428,-.9153,-.6065;1.397,-.693,-.8176;-.2266,-.7381,-1.393;-2.6257,1.7323,-1.1051;-1.4796,1.7829,.7683;2.9102,.9474,1.8865;-1.1638,-.568,-2.483;-1.7661,-1.3161,-2.4996;2.8979,-.3778,-.9376;3.1632,-.1541,-.0139;-1.738,.2417,-2.3666;3.4172,-1.1461,-1.184;-2.392,2.0206,.5562;-2.9117,1.3639,1.0268;-2.6972,1.4884,-2.0576;-2.5223,2.2881,-2.5562;3.2559,.0726,1.6911;2.5507,-.5256,1.9717; 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 671.2357397792 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 2.030e-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 0.010 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:-.0377,-.6246,.7997;.757,-1.3731,1.6589;-1.3679,-.9564,.8808;.1468,.7451,1.0734;.428,-.9153,-.6065;1.397,-.693,-.8176;-.2266,-.7381,-1.393;-2.6257,1.7323,-1.1051;-1.4796,1.7829,.7683;2.9102,.9474,1.8865;-1.1638,-.568,-2.483;-1.7661,-1.3161,-2.4996;2.8979,-.3778,-.9376;3.1632,-.1541,-.0139;-1.738,.2417,-2.3666;3.4172,-1.1461,-1.184;-2.392,2.0206,.5562;-2.9117,1.3639,1.0268;-2.6972,1.4884,-2.0576;-2.5223,2.2881,-2.5562;3.2559,.0726,1.6911;2.5507,-.5256,1.9717; -781.69099581 671.23573978 -1452.92673558 -2421.43153253 968.50479695 -1558.70819704 777.01720123 2.00601505 46.000000041634 46.000000041634 92.000000083268 -49.233949900282 -4.186191620559 -53.420141520841 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 -681.7474 -681.6111 -681.4775 -531.2635 -530.9038 -530.8788 -530.8289 -530.7049 -530.5184 -192.2653 -35.6544 -34.3573 -34.3327 -31.6537 -31.0952 -30.9217 -30.7181 -30.5396 -30.2325 -17.8760 -17.7293 -16.8122 -16.7892 -16.6014 -16.5258 -16.4598 -15.9631 -15.2696 -15.0152 -13.8345 -13.4405 -13.2397 -13.0187 -12.5971 -12.5178 -12.2993 -12.2152 -11.8930 -11.7287 -11.5030 -11.1807 -10.8799 -10.6379 -10.4971 -10.4834 -10.3448 2.7651 3.0982 3.7898 4.0833 4.3296 5.8008 5.9693 6.7614 7.5270 7.8036 8.1846 8.3982 8.7676 9.3263 10.1374 10.5935 11.2976 12.9588 14.4536 15.1175 21.4690 22.2484 22.4739 22.8222 23.3404 23.6230 24.0892 24.7026 25.0182 25.2087 25.5636 26.3570 26.5719 26.9444 27.1478 27.7898 28.0954 28.7374 29.7993 30.1383 30.2914 30.8623 31.1794 31.7101 31.8302 31.9474 32.2003 32.5215 32.6889 32.9471 33.3763 33.5864 33.9714 34.0209 34.4184 34.6265 34.9677 35.6776 36.2134 36.7597 37.1223 37.6934 38.1127 40.2506 40.7584 41.2447 42.0217 45.2378 45.7893 46.1105 47.0684 47.2552 47.4236 47.6719 47.8097 47.8479 47.9337 48.0904 48.1780 48.2603 48.4379 48.5688 48.7137 48.8581 48.8805 49.0081 49.2327 49.5008 49.8607 51.6891 52.1549 52.6474 52.9847 53.1629 53.7296 56.3066 57.4513 59.8986 65.7076 66.3568 66.9340 67.4616 68.1971 68.6803 69.0210 69.1876 69.9317 72.6924 73.2405 74.1098 74.7088 76.1800 76.9995 80.3203 82.5785 88.3728 88.9616 89.4830 270.2370 687.6850 688.3973 691.8447 693.7517 695.5388 698.1503 890.3747 892.0577 899.7753 -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 0.728036 -0.382068 -0.370767 -0.409853 -0.813382 0.511765 0.523942 0.464139 0.466198 0.438904 -0.876471 0.438551 -0.862711 0.464849 0.477700 0.434364 -0.849195 0.439766 -0.875834 0.428649 -0.840020 0.463440 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 4.2720 9.3821 9.3708 9.4099 8.8134 0.4882 0.4761 0.5359 0.5338 0.5611 8.8765 0.5614 8.8627 0.5352 0.5223 0.5656 8.8492 0.5602 8.8758 0.5714 8.8400 0.5366 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 0.7280 -0.3821 -0.3708 -0.4099 -0.8134 0.5118 0.5239 0.4641 0.4662 0.4389 -0.8765 0.4386 -0.8627 0.4648 0.4777 0.4344 -0.8492 0.4398 -0.8758 0.4286 -0.8400 0.4634 3.6286 1.0324 1.0388 1.0009 1.8151 0.7623 0.7460 0.8090 0.7936 0.7909 1.6838 0.7891 1.6925 0.8077 0.7983 0.7927 1.7038 0.7908 1.6638 0.7975 1.7138 0.7927 3.6286 1.0324 1.0388 1.0009 1.8151 0.7623 0.7460 0.8090 0.7936 0.7909 1.6838 0.7891 1.6925 0.8077 0.7983 0.7927 1.7038 0.7908 1.6638 0.7975 1.7138 0.7927 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9287 0.9922 0.8770 0.7304 0.5378 0.4951 0.2168 0.2428 0.1621 0.6463 0.7126 0.7875 0.7875 0.6069 0.6465 0.7916 0.1603 0.1892 0.7858 0.7966 0.7221 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 16 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 20 14 18 16 17 18 19 20 21 -0.007980396 -781.622946541669 0.79003 -0.61992 0.17011 5.75980 -5.47930 0.28050 -10.32782 9.48963 -0.83819 0.90010 2.28787