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:.8562,.2595,.0151;-.1392,.7605,.8782;.9993,1.0703,-1.0875;2.0333,.1152,.7292;.4461,-1.111,-.4821;.4196,-1.8551,.2126;-.3717,-1.1469,-1.1187;-1.5218,1.9646,.325;-1.9773,1.8761,-1.7935;1.6786,-.592,2.6619;-1.5132,-1.1264,-2.0343;-1.6759,-.173,-2.2883;.4496,-2.8975,1.3305;1.1713,-3.5228,1.2374;-1.3644,-1.6055,-2.8525;.6499,-2.3647,2.1364;-1.6941,1.4165,-2.6132;-.7621,1.6391,-2.6908;-2.102,2.5614,-.1658;-1.6862,3.4239,-.0997;1.1091,-1.1222,3.2332;.3374,-.5669,3.3743; 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 675.8245677703 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 2.038e-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:.8562,.2595,.0151;-.1392,.7605,.8782;.9993,1.0703,-1.0875;2.0333,.1152,.7292;.4461,-1.111,-.4821;.4196,-1.8551,.2126;-.3717,-1.1469,-1.1187;-1.5218,1.9646,.325;-1.9773,1.8761,-1.7935;1.6786,-.592,2.6619;-1.5132,-1.1264,-2.0343;-1.6759,-.173,-2.2883;.4496,-2.8975,1.3305;1.1713,-3.5228,1.2374;-1.3644,-1.6055,-2.8525;.6499,-2.3647,2.1364;-1.6941,1.4165,-2.6132;-.7621,1.6391,-2.6908;-2.102,2.5614,-.1658;-1.6862,3.4239,-.0997;1.1091,-1.1222,3.2332;.3374,-.5669,3.3743; -781.68961270 675.82456777 -1457.51418047 -2430.42289305 972.90871258 -1558.69689108 777.00727838 2.00602611 45.999978282184 45.999978282184 91.999956564369 -49.229932631839 -4.185087458398 -53.415020090238 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 -681.8886 -681.7300 -681.6234 -531.3869 -531.0316 -531.0052 -530.8054 -530.6260 -530.3866 -192.4074 -35.7893 -34.4841 -34.4730 -31.7451 -31.1957 -30.8971 -30.7300 -30.5879 -30.1450 -17.8657 -17.8543 -16.9306 -16.7418 -16.7204 -16.5938 -16.2217 -15.9826 -15.4098 -15.1401 -13.8201 -13.4773 -13.1170 -13.0502 -12.7480 -12.6467 -12.4159 -12.3264 -12.0668 -11.8351 -11.6128 -11.2995 -10.9704 -10.7280 -10.5817 -10.3427 -10.1560 2.6552 3.0554 3.6302 3.9665 4.7020 5.5845 6.0179 6.6827 7.3253 7.7999 8.1880 8.4988 8.5327 9.0845 10.0737 10.3794 11.0721 12.8002 14.4338 14.9024 21.5149 22.1410 22.3446 23.0548 23.3467 23.7160 24.3350 24.6185 24.9220 25.7901 25.8169 26.0835 26.7070 26.8622 27.1052 27.6536 27.9967 28.5553 29.6192 29.6715 30.2752 30.7049 31.1269 31.3015 31.4991 31.7387 31.9949 32.1514 32.8486 33.1154 33.4147 33.7810 33.9638 34.1308 34.4663 34.7043 35.1565 35.5463 36.5253 36.9142 37.3786 37.6427 38.6965 39.9479 40.5603 41.2151 42.0586 45.0693 45.8002 46.2375 46.8343 47.2358 47.3977 47.6949 47.7475 47.8360 47.9899 48.0585 48.1397 48.2177 48.3329 48.5475 48.5698 48.6717 48.7814 48.9346 49.0980 49.5031 50.2588 51.5011 52.0961 52.5932 52.8748 53.3724 53.6874 56.4599 57.1554 59.6700 65.2335 66.4112 66.8178 67.6080 67.9146 68.1207 68.8671 69.5324 69.7073 72.3465 73.4546 73.8787 74.3248 75.3987 76.4816 80.0449 82.5048 88.2635 88.9180 89.4003 270.1744 687.6468 688.4768 691.4905 693.3831 695.2504 698.0446 890.2907 892.0107 899.6716 -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 0.732309 -0.407478 -0.371632 -0.379230 -0.811869 0.511247 0.517937 0.459708 0.462045 0.461285 -0.873784 0.474932 -0.861349 0.435552 0.433666 0.465755 -0.867644 0.433850 -0.847023 0.426685 -0.835837 0.440874 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 9.4075 9.3716 9.3792 8.8119 0.4888 0.4821 0.5403 0.5380 0.5387 8.8738 0.5251 8.8613 0.5644 0.5663 0.5342 8.8676 0.5661 8.8470 0.5733 8.8358 0.5591 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 -0.4075 -0.3716 -0.3792 -0.8119 0.5112 0.5179 0.4597 0.4620 0.4613 -0.8738 0.4749 -0.8613 0.4356 0.4337 0.4658 -0.8676 0.4339 -0.8470 0.4267 -0.8358 0.4409 3.6191 1.0042 1.0388 1.0331 1.8188 0.7632 0.7533 0.7997 0.8092 0.7915 1.6817 0.8006 1.6965 0.7918 0.7936 0.8064 1.6889 0.8029 1.6887 0.7987 1.7179 0.7896 3.6191 1.0042 1.0388 1.0331 1.8188 0.7632 0.7533 0.7997 0.8092 0.7915 1.6817 0.8006 1.6965 0.7918 0.7936 0.8064 1.6889 0.8029 1.6887 0.7987 1.7179 0.7896 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8763 0.9795 0.9394 0.7281 0.5349 0.5025 0.2208 0.2444 0.7145 0.6691 0.1417 0.7314 0.6060 0.7910 0.1930 0.7904 0.6469 0.1586 0.7795 0.7996 0.7852 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008158393 -781.621294675664 -8.44009 8.69238 0.25229 -4.79168 4.33189 -0.45979 -1.23027 1.23120 0.00093 0.52446 1.33307 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:.8541,.2597,.0159;-.1409,.7596,.8798;.9962,1.0722,-1.0849;2.0317,.1152,.7295;.4444,-1.1097,-.4821;.4198,-1.8549,.2124;-.3735,-1.1466,-1.1183;-1.5237,1.9629,.3243;-1.9771,1.8745,-1.7951;1.6803,-.593,2.6613;-1.5123,-1.1269,-2.036;-1.678,-.1729,-2.2865;.4479,-2.8976,1.3317;1.1686,-3.5248,1.2373;-1.3611,-1.6024,-2.8556;.6522,-2.3645,2.1361;-1.6937,1.4165,-2.6155;-.7613,1.6389,-2.692;-2.1007,2.5616,-.168;-1.6841,3.4224,-.0992;1.1118,-1.1222,3.2343;.3422,-.5652,3.3779; 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 675.8588047131 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 2.036e-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 0.008 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:.8541,.2597,.0159;-.1409,.7596,.8798;.9962,1.0722,-1.0849;2.0317,.1152,.7295;.4444,-1.1097,-.4821;.4198,-1.8549,.2124;-.3735,-1.1466,-1.1183;-1.5237,1.9629,.3243;-1.9771,1.8745,-1.7951;1.6803,-.593,2.6613;-1.5123,-1.1269,-2.036;-1.678,-.1729,-2.2865;.4479,-2.8976,1.3317;1.1686,-3.5248,1.2373;-1.3611,-1.6024,-2.8556;.6522,-2.3645,2.1361;-1.6937,1.4165,-2.6155;-.7613,1.6389,-2.692;-2.1007,2.5616,-.168;-1.6841,3.4224,-.0992;1.1118,-1.1222,3.2343;.3422,-.5652,3.3779; -781.68963999 675.85880471 -1457.54844470 -2430.48798365 972.93953895 -1558.69948778 777.00984779 2.00602282 45.999978455924 45.999978455924 91.999956911848 -49.230290072112 -4.185127003108 -53.415417075221 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 -681.8850 -681.7294 -681.6243 -531.3895 -531.0274 -531.0105 -530.8077 -530.6202 -530.3875 -192.4032 -35.7908 -34.4833 -34.4745 -31.7462 -31.1962 -30.8986 -30.7323 -30.5907 -30.1467 -17.8698 -17.8545 -16.9295 -16.7392 -16.7218 -16.5987 -16.2230 -15.9839 -15.4112 -15.1415 -13.8203 -13.4776 -13.1178 -13.0518 -12.7497 -12.6474 -12.4163 -12.3262 -12.0682 -11.8343 -11.6120 -11.2997 -10.9709 -10.7290 -10.5847 -10.3417 -10.1563 2.6557 3.0569 3.6336 3.9646 4.7051 5.5884 6.0200 6.6811 7.3255 7.7994 8.1902 8.5004 8.5291 9.0777 10.0662 10.3822 11.0842 12.8010 14.4376 14.9106 21.5088 22.1411 22.3438 23.0574 23.3527 23.7170 24.3292 24.6223 24.9234 25.7901 25.8141 26.0881 26.7115 26.8625 27.1070 27.6585 27.9991 28.5582 29.6166 29.6714 30.2716 30.7065 31.1285 31.3008 31.5042 31.7387 31.9942 32.1520 32.8434 33.1122 33.4203 33.7805 33.9594 34.1266 34.4679 34.7060 35.1540 35.5460 36.5287 36.9155 37.3856 37.6403 38.7009 39.9464 40.5611 41.2148 42.0593 45.0739 45.8182 46.2453 46.8363 47.2335 47.3994 47.6882 47.7464 47.8341 47.9897 48.0590 48.1370 48.2165 48.3337 48.5500 48.5654 48.6732 48.7831 48.9453 49.0982 49.5021 50.2612 51.5040 52.0966 52.5944 52.8771 53.3692 53.6888 56.4697 57.1593 59.6967 65.2512 66.4146 66.8171 67.6247 67.9126 68.1206 68.8564 69.5257 69.7112 72.3570 73.4767 73.8729 74.3300 75.3775 76.4491 80.0420 82.5223 88.2684 88.9250 89.4111 270.1925 687.6475 688.4793 691.4903 693.3883 695.2361 698.0375 890.2968 892.0162 899.6779 -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 0.731641 -0.407444 -0.371222 -0.379410 -0.811570 0.511112 0.518111 0.459696 0.462095 0.461194 -0.873855 0.474890 -0.861135 0.435451 0.433821 0.465734 -0.867639 0.433892 -0.847205 0.426856 -0.835886 0.440872 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 4.2684 9.4074 9.3712 9.3794 8.8116 0.4889 0.4819 0.5403 0.5379 0.5388 8.8739 0.5251 8.8611 0.5645 0.5662 0.5343 8.8676 0.5661 8.8472 0.5731 8.8359 0.5591 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 0.7316 -0.4074 -0.3712 -0.3794 -0.8116 0.5111 0.5181 0.4597 0.4621 0.4612 -0.8739 0.4749 -0.8611 0.4355 0.4338 0.4657 -0.8676 0.4339 -0.8472 0.4269 -0.8359 0.4409 3.6200 1.0041 1.0393 1.0328 1.8192 0.7634 0.7531 0.7998 0.8091 0.7916 1.6817 0.8007 1.6968 0.7918 0.7935 0.8064 1.6890 0.8029 1.6886 0.7985 1.7178 0.7896 3.6200 1.0041 1.0393 1.0328 1.8192 0.7634 0.7531 0.7998 0.8091 0.7916 1.6817 0.8007 1.6968 0.7918 0.7935 0.8064 1.6890 0.8029 1.6886 0.7985 1.7178 0.7896 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.8764 0.9800 0.9390 0.7287 0.5349 0.5022 0.2208 0.2444 0.7146 0.6691 0.1415 0.7314 0.6060 0.7909 0.1931 0.7905 0.6470 0.1585 0.7795 0.7995 0.7853 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008159125 -781.621304293679 -8.42154 8.67630 0.25476 -4.79633 4.33386 -0.46247 -1.23800 1.23879 0.00079 0.52800 1.34206 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:.8516,.26,.0177;-.1432,.759,.8823;.9935,1.074,-1.0817;2.0293,.1144,.7311;.4421,-1.1085,-.4814;.4172,-1.8539,.2131;-.3747,-1.1462,-1.1192;-1.525,1.9611,.3238;-1.9762,1.8768,-1.7972;1.6835,-.593,2.6598;-1.5121,-1.1262,-2.0375;-1.6762,-.1726,-2.2906;.4469,-2.8977,1.3321;1.1678,-3.525,1.2384;-1.3592,-1.6027,-2.8562;.6504,-2.3647,2.1367;-1.6939,1.4172,-2.6169;-.7615,1.6387,-2.6943;-2.1006,2.5606,-.1688;-1.6828,3.4205,-.1;1.1171,-1.123,3.2343;.3487,-.5656,3.382; 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 675.9080048396 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 2.034e-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:.8516,.26,.0177;-.1432,.759,.8823;.9935,1.074,-1.0817;2.0293,.1144,.7311;.4421,-1.1085,-.4814;.4172,-1.8539,.2131;-.3747,-1.1462,-1.1192;-1.525,1.9611,.3238;-1.9762,1.8768,-1.7972;1.6835,-.593,2.6598;-1.5121,-1.1262,-2.0375;-1.6762,-.1726,-2.2906;.4469,-2.8977,1.3321;1.1678,-3.525,1.2384;-1.3592,-1.6027,-2.8562;.6504,-2.3647,2.1367;-1.6939,1.4172,-2.6169;-.7615,1.6387,-2.6943;-2.1006,2.5606,-.1688;-1.6828,3.4205,-.1;1.1171,-1.123,3.2343;.3487,-.5656,3.382; -781.68967693 675.90800484 -1457.59768177 -2430.58784188 972.99016012 -1558.70193510 777.01225817 2.00601975 45.999979251753 45.999979251753 91.999958503507 -49.230575500752 -4.185173368013 -53.415748868765 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 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8818 -681.7278 -681.6253 -531.3903 -531.0223 -531.0086 -530.8131 -530.6183 -530.3885 -192.4005 -35.7909 -34.4822 -34.4748 -31.7471 -31.1934 -30.9001 -30.7313 -30.5919 -30.1491 -17.8736 -17.8545 -16.9253 -16.7356 -16.7233 -16.5987 -16.2237 -15.9848 -15.4109 -15.1417 -13.8205 -13.4778 -13.1177 -13.0514 -12.7497 -12.6461 -12.4162 -12.3260 -12.0682 -11.8348 -11.6108 -11.2987 -10.9713 -10.7276 -10.5838 -10.3426 -10.1573 2.6579 3.0582 3.6345 3.9660 4.7033 5.5967 6.0239 6.6829 7.3294 7.7955 8.1904 8.5033 8.5278 9.0760 10.0654 10.3834 11.0949 12.8018 14.4392 14.9149 21.5043 22.1397 22.3436 23.0596 23.3557 23.7187 24.3304 24.6245 24.9256 25.7877 25.8150 26.0878 26.7181 26.8639 27.1090 27.6552 28.0019 28.5589 29.6176 29.6707 30.2765 30.7065 31.1278 31.3072 31.5087 31.7404 31.9952 32.1501 32.8407 33.1136 33.4218 33.7779 33.9587 34.1256 34.4701 34.7090 35.1529 35.5437 36.5318 36.9177 37.3894 37.6398 38.6860 39.9473 40.5749 41.2200 42.0643 45.0767 45.8288 46.2514 46.8397 47.2340 47.3987 47.6897 47.7466 47.8312 47.9892 48.0598 48.1384 48.2153 48.3380 48.5521 48.5681 48.6719 48.7854 48.9517 49.0965 49.4991 50.2595 51.5001 52.0992 52.5986 52.8789 53.3694 53.6923 56.4671 57.1617 59.7182 65.2716 66.4210 66.8207 67.6334 67.9097 68.1103 68.8597 69.5298 69.7205 72.3722 73.4849 73.8641 74.3324 75.3804 76.4452 80.0493 82.5363 88.2710 88.9295 89.4180 270.2050 687.6543 688.4826 691.4920 693.3829 695.2384 698.0354 890.2995 892.0187 899.6793 -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 0.731279 -0.407405 -0.370991 -0.379581 -0.811320 0.511208 0.518093 0.459837 0.462132 0.461249 -0.873697 0.474906 -0.861092 0.435463 0.433771 0.465718 -0.867551 0.433791 -0.847296 0.426850 -0.836096 0.440733 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 9.4074 9.3710 9.3796 8.8113 0.4888 0.4819 0.5402 0.5379 0.5388 8.8737 0.5251 8.8611 0.5645 0.5662 0.5343 8.8676 0.5662 8.8473 0.5732 8.8361 0.5593 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 -0.4074 -0.3710 -0.3796 -0.8113 0.5112 0.5181 0.4598 0.4621 0.4612 -0.8737 0.4749 -0.8611 0.4355 0.4338 0.4657 -0.8676 0.4338 -0.8473 0.4268 -0.8361 0.4407 3.6204 1.0041 1.0396 1.0326 1.8195 0.7633 0.7531 0.7997 0.8092 0.7917 1.6819 0.8007 1.6969 0.7918 0.7935 0.8064 1.6891 0.8029 1.6886 0.7985 1.7175 0.7896 3.6204 1.0041 1.0396 1.0326 1.8195 0.7633 0.7531 0.7997 0.8092 0.7917 1.6819 0.8007 1.6969 0.7918 0.7935 0.8064 1.6891 0.8029 1.6886 0.7985 1.7175 0.7896 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8764 0.9804 0.9384 0.7292 0.5350 0.5019 0.2207 0.2447 0.7144 0.6691 0.1416 0.7311 0.6059 0.7909 0.1931 0.7905 0.6472 0.1583 0.7797 0.7995 0.7854 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008159454 -781.621309340987 -8.39975 8.65725 0.25750 -4.79880 4.33472 -0.46408 -1.25681 1.25195 -0.00486 0.53075 1.34907 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:.8476,.2604,.021;-.1461,.7591,.8873;.9896,1.0758,-1.0772;2.0261,.1136,.7336;.4381,-1.1071,-.4793;.4129,-1.8525,.2146;-.3776,-1.1451,-1.1192;-1.5269,1.9581,.3224;-1.9759,1.8765,-1.8001;1.6884,-.5948,2.6568;-1.5114,-1.1255,-2.0408;-1.6754,-.172,-2.2942;.4449,-2.8968,1.3332;1.1646,-3.525,1.2384;-1.3549,-1.6012,-2.8595;.6506,-2.3647,2.1378;-1.6935,1.4176,-2.6204;-.7613,1.6398,-2.6977;-2.1005,2.5589,-.1711;-1.6806,3.4183,-.1018;1.1255,-1.1243,3.2351;.3586,-.5661,3.3884; 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 675.9289157849 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 0.009 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:.8476,.2604,.021;-.1461,.7591,.8873;.9896,1.0758,-1.0772;2.0261,.1136,.7336;.4381,-1.1071,-.4793;.4129,-1.8525,.2146;-.3776,-1.1451,-1.1192;-1.5269,1.9581,.3224;-1.9759,1.8765,-1.8001;1.6884,-.5948,2.6568;-1.5114,-1.1255,-2.0408;-1.6754,-.172,-2.2942;.4449,-2.8968,1.3332;1.1646,-3.525,1.2384;-1.3549,-1.6012,-2.8595;.6506,-2.3647,2.1378;-1.6935,1.4176,-2.6204;-.7613,1.6398,-2.6977;-2.1005,2.5589,-.1711;-1.6806,3.4183,-.1018;1.1255,-1.1243,3.2351;.3586,-.5661,3.3884; -781.68972281 675.92891578 -1457.61863860 -2430.62870643 973.01006783 -1558.70134576 777.01162295 2.00602063 45.999981248544 45.999981248544 91.999962497087 -49.230473543726 -4.185192043769 -53.415665587495 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 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-12.0693 -11.8356 -11.6114 -11.2994 -10.9724 -10.7263 -10.5837 -10.3425 -10.1592 2.6592 3.0572 3.6320 3.9682 4.7001 5.6060 6.0221 6.6870 7.3306 7.7915 8.1878 8.5046 8.5251 9.0743 10.0656 10.3820 11.0997 12.8020 14.4365 14.9131 21.4954 22.1379 22.3424 23.0602 23.3538 23.7207 24.3283 24.6247 24.9257 25.7850 25.8097 26.0844 26.7189 26.8646 27.1072 27.6554 28.0080 28.5594 29.6208 29.6688 30.2784 30.7070 31.1309 31.3106 31.5166 31.7412 31.9979 32.1478 32.8352 33.1156 33.4258 33.7745 33.9552 34.1261 34.4691 34.7072 35.1449 35.5390 36.5318 36.9193 37.3898 37.6384 38.6695 39.9477 40.5926 41.2259 42.0682 45.0710 45.8259 46.2561 46.8428 47.2332 47.3985 47.6882 47.7469 47.8293 47.9904 48.0612 48.1386 48.2137 48.3405 48.5544 48.5661 48.6717 48.7903 48.9504 49.0968 49.4952 50.2615 51.5002 52.1015 52.6012 52.8843 53.3670 53.6963 56.4548 57.1541 59.7306 65.2930 66.4156 66.8142 67.6297 67.9074 68.1069 68.8473 69.5222 69.7233 72.3825 73.4837 73.8586 74.3284 75.3802 76.4533 80.0540 82.5419 88.2668 88.9318 89.4141 270.2065 687.6639 688.4863 691.4938 693.3811 695.2353 698.0341 890.2943 892.0152 899.6716 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 0.731300 -0.407417 -0.370967 -0.379782 -0.811182 0.511345 0.518138 0.460005 0.462157 0.461329 -0.873598 0.474926 -0.861115 0.435478 0.433806 0.465645 -0.867465 0.433738 -0.847392 0.426841 -0.836373 0.440583 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 9.4074 9.3710 9.3798 8.8112 0.4887 0.4819 0.5400 0.5378 0.5387 8.8736 0.5251 8.8611 0.5645 0.5662 0.5344 8.8675 0.5663 8.8474 0.5732 8.8364 0.5594 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 -0.4074 -0.3710 -0.3798 -0.8112 0.5113 0.5181 0.4600 0.4622 0.4613 -0.8736 0.4749 -0.8611 0.4355 0.4338 0.4656 -0.8675 0.4337 -0.8474 0.4268 -0.8364 0.4406 3.6204 1.0042 1.0395 1.0325 1.8197 0.7631 0.7530 0.7996 0.8091 0.7918 1.6821 0.8007 1.6968 0.7918 0.7935 0.8065 1.6892 0.8029 1.6885 0.7985 1.7172 0.7897 3.6204 1.0042 1.0395 1.0325 1.8197 0.7631 0.7530 0.7996 0.8091 0.7918 1.6821 0.8007 1.6968 0.7918 0.7935 0.8065 1.6892 0.8029 1.6885 0.7985 1.7172 0.7897 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.8764 0.9805 0.9375 0.7298 0.5351 0.5015 0.2204 0.2449 0.7141 0.6690 0.1416 0.7305 0.6058 0.7909 0.1933 0.7905 0.6474 0.1583 0.7798 0.7995 0.7856 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.008160514 -781.621313593500 -8.36992 8.62927 0.25935 -4.80340 4.33744 -0.46596 -1.28787 1.27571 -0.01216 0.53342 1.35584 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:.8476,.2604,.021;-.1461,.7591,.8873;.9896,1.0758,-1.0772;2.0261,.1136,.7336;.4381,-1.1071,-.4793;.4129,-1.8525,.2146;-.3776,-1.1451,-1.1192;-1.5269,1.9581,.3224;-1.9759,1.8765,-1.8001;1.6884,-.5948,2.6568;-1.5114,-1.1255,-2.0408;-1.6754,-.172,-2.2942;.4449,-2.8968,1.3332;1.1646,-3.525,1.2384;-1.3549,-1.6012,-2.8595;.6506,-2.3647,2.1378;-1.6935,1.4176,-2.6204;-.7613,1.6398,-2.6977;-2.1005,2.5589,-.1711;-1.6806,3.4183,-.1018;1.1255,-1.1243,3.2351;.3586,-.5661,3.3884; 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 675.9289157849 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 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.020 sec Total time needed 0.030 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:.8476,.2604,.021;-.1461,.7591,.8873;.9896,1.0758,-1.0772;2.0261,.1136,.7336;.4381,-1.1071,-.4793;.4129,-1.8525,.2146;-.3776,-1.1451,-1.1192;-1.5269,1.9581,.3224;-1.9759,1.8765,-1.8001;1.6884,-.5948,2.6568;-1.5114,-1.1255,-2.0408;-1.6754,-.172,-2.2942;.4449,-2.8968,1.3332;1.1646,-3.525,1.2384;-1.3549,-1.6012,-2.8595;.6506,-2.3647,2.1378;-1.6935,1.4176,-2.6204;-.7613,1.6398,-2.6977;-2.1005,2.5589,-.1711;-1.6806,3.4183,-.1018;1.1255,-1.1243,3.2351;.3586,-.5661,3.3884; -781.68972023 675.92891578 -1457.61863601 -2430.62860840 973.00997238 -1558.70119403 777.01147380 2.00602082 45.999981248502 45.999981248502 91.999962497004 -49.230468933836 -4.185191819175 -53.415660753010 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 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88.9317 89.4140 270.2064 687.6648 688.4869 691.4941 693.3812 695.2353 698.0334 890.2943 892.0149 899.6715 -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 0.731302 -0.407412 -0.370966 -0.379788 -0.811192 0.511352 0.518142 0.460003 0.462154 0.461317 -0.873603 0.474926 -0.861131 0.435484 0.433809 0.465645 -0.867459 0.433736 -0.847384 0.426836 -0.836337 0.440566 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 9.4074 9.3710 9.3798 8.8112 0.4886 0.4819 0.5400 0.5378 0.5387 8.8736 0.5251 8.8611 0.5645 0.5662 0.5344 8.8675 0.5663 8.8474 0.5732 8.8363 0.5594 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 -0.4074 -0.3710 -0.3798 -0.8112 0.5114 0.5181 0.4600 0.4622 0.4613 -0.8736 0.4749 -0.8611 0.4355 0.4338 0.4656 -0.8675 0.4337 -0.8474 0.4268 -0.8363 0.4406 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