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:.1992,.0036,.8871;1.3381,-.3533,1.6002;-.9558,-.3412,1.5675;.2167,1.3825,.6284;.2025,-.7565,-.4165;1.0525,-.7031,-.9683;-.6597,-.6348,-1.019;-1.5224,2.8518,-1.7359;-4.1079,-.5975,.5556;3.1132,.1682,.9884;-1.8627,-.4049,-1.7242;-2.5634,-.7988,-1.1609;2.3937,-.5776,-1.7283;2.7778,-1.4301,-1.947;-2.0006,.5641,-1.6656;3.0061,-.1588,-1.0787;-3.4918,-1.284,.289;-2.7753,-1.2399,.9328;-1.939,2.2614,-1.1049;-1.3025,2.1708,-.3836;3.7502,.4794,.3302;3.6789,1.4368,.3574; 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 674.3865408556 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 2.002e-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 0.008 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:.1992,.0036,.8871;1.3381,-.3533,1.6002;-.9558,-.3412,1.5675;.2167,1.3825,.6284;.2025,-.7565,-.4165;1.0525,-.7031,-.9683;-.6597,-.6348,-1.019;-1.5224,2.8518,-1.7359;-4.1079,-.5975,.5556;3.1132,.1682,.9884;-1.8627,-.4049,-1.7242;-2.5634,-.7988,-1.1609;2.3937,-.5776,-1.7283;2.7778,-1.4301,-1.947;-2.0006,.5641,-1.6656;3.0061,-.1588,-1.0787;-3.4918,-1.284,.289;-2.7753,-1.2399,.9328;-1.939,2.2614,-1.1049;-1.3025,2.1708,-.3836;3.7502,.4794,.3302;3.6789,1.4368,.3574; -781.68931428 674.38654086 -1456.07585514 -2427.53592054 971.46006540 -1558.68497655 776.99566226 2.00604077 46.000076484649 46.000076484649 92.000152969298 -49.227682468768 -4.184473388224 -53.412155856992 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 -681.7811 -681.7639 -681.6796 -531.2392 -530.9597 -530.9209 -530.8613 -530.7940 -530.5605 -192.3906 -35.7570 -34.4860 -34.4341 -31.6155 -31.1285 -30.9474 -30.8277 -30.6509 -30.2577 -17.8116 -17.6437 -16.9287 -16.7855 -16.6954 -16.6661 -16.3529 -15.9926 -15.3722 -15.1154 -13.7595 -13.4533 -13.1226 -12.8460 -12.7961 -12.6576 -12.5460 -12.3559 -12.1018 -11.8903 -11.5922 -11.2766 -10.8550 -10.6861 -10.6070 -10.5212 -10.2672 2.6768 2.9705 3.5332 3.9283 5.2594 5.8716 5.9736 6.0241 7.1749 7.9170 8.1725 8.3787 8.7614 8.7923 10.0796 10.5843 11.4001 12.9053 14.0910 14.8230 21.5110 22.1623 22.4447 23.0932 23.5909 24.0160 24.0734 24.8103 25.1838 25.4203 25.7941 26.2774 26.3214 26.4983 26.7872 27.5390 27.9821 28.6884 29.5029 29.8354 30.0840 30.6902 30.8232 31.1937 31.2396 31.7752 32.0160 32.1674 32.7231 33.0435 33.5794 33.7533 33.9268 34.2290 34.6345 34.8029 35.2839 36.0274 36.3918 36.8474 37.2977 37.4953 39.4292 40.4185 40.8384 41.1962 42.2045 44.9922 45.8401 46.2790 47.0657 47.3077 47.5490 47.6118 47.7515 47.7812 47.8581 48.0445 48.0754 48.2323 48.4314 48.5205 48.7117 48.7937 48.8518 49.2264 49.3631 49.5062 49.8072 51.5853 52.1599 52.6907 52.9621 53.4556 53.7736 55.4931 56.4809 59.9677 65.1829 65.8527 66.0451 66.9209 67.1641 68.2565 68.7176 69.4085 70.0699 72.5080 72.8339 73.1143 74.0879 74.2899 76.4106 80.1302 82.5620 88.4398 88.9366 89.2210 270.3305 687.4737 688.7523 689.9985 693.1642 695.0025 698.4838 890.3342 891.4510 899.4264 -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 0.741848 -0.381210 -0.377550 -0.399293 -0.814256 0.509322 0.511570 0.429594 0.430413 0.465016 -0.893925 0.463111 -0.864524 0.435376 0.456099 0.464453 -0.833941 0.453728 -0.847395 0.460060 -0.843582 0.435086 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 4.2582 9.3812 9.3776 9.3993 8.8143 0.4907 0.4884 0.5704 0.5696 0.5350 8.8939 0.5369 8.8645 0.5646 0.5439 0.5355 8.8339 0.5463 8.8474 0.5399 8.8436 0.5649 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 0.7418 -0.3812 -0.3776 -0.3993 -0.8143 0.5093 0.5116 0.4296 0.4304 0.4650 -0.8939 0.4631 -0.8645 0.4354 0.4561 0.4645 -0.8339 0.4537 -0.8474 0.4601 -0.8436 0.4351 3.6013 1.0338 1.0348 1.0133 1.8123 0.7657 0.7574 0.7966 0.7957 0.7933 1.6877 0.8080 1.6906 0.7920 0.8154 0.8078 1.7017 0.7960 1.6864 0.7960 1.7049 0.7919 3.6013 1.0338 1.0348 1.0133 1.8123 0.7657 0.7574 0.7966 0.7957 0.7933 1.6877 0.8080 1.6906 0.7920 0.8154 0.8078 1.7017 0.7960 1.6864 0.7960 1.7049 0.7919 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9209 0.9479 0.9014 0.7395 0.5423 0.4725 0.2161 0.2792 0.7977 0.7964 0.7144 0.6693 0.6731 0.1389 0.7909 0.6478 0.1401 0.1592 0.7425 0.7202 0.7930 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008144151 -781.620017698730 -1.81217 2.14216 0.32999 0.42900 0.42091 0.84991 -11.15216 10.48463 -0.66754 1.12998 2.87218 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:.2001,.0036,.8874;1.3383,-.354,1.6006;-.956,-.3394,1.5671;.2197,1.3827,.6279;.2031,-.7556,-.4162;1.0536,-.7033,-.9678;-.6591,-.6331,-1.0191;-1.5255,2.8516,-1.7375;-4.1079,-.5997,.5551;3.11,.1703,.9902;-1.8623,-.4049,-1.7233;-2.5634,-.7989,-1.1605;2.3934,-.5766,-1.7297;2.7764,-1.429,-1.9487;-2.0001,.5643,-1.6643;3.0048,-.1598,-1.078;-3.4918,-1.2854,.289;-2.7757,-1.2404,.9328;-1.9389,2.2613,-1.1047;-1.3004,2.1725,-.3851;3.7476,.4774,.331;3.6818,1.4348,.3574; 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 674.4592883600 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 2.001e-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 0.023 sec Total time needed 0.033 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:.2001,.0036,.8874;1.3383,-.354,1.6006;-.956,-.3394,1.5671;.2197,1.3827,.6279;.2031,-.7556,-.4162;1.0536,-.7033,-.9678;-.6591,-.6331,-1.0191;-1.5255,2.8516,-1.7375;-4.1079,-.5997,.5551;3.11,.1703,.9902;-1.8623,-.4049,-1.7233;-2.5634,-.7989,-1.1605;2.3934,-.5766,-1.7297;2.7764,-1.429,-1.9487;-2.0001,.5643,-1.6643;3.0048,-.1598,-1.078;-3.4918,-1.2854,.289;-2.7757,-1.2404,.9328;-1.9389,2.2613,-1.1047;-1.3004,2.1725,-.3851;3.7476,.4774,.331;3.6818,1.4348,.3574; -781.68933184 674.45928836 -1456.14862020 -2427.68326280 971.53464261 -1558.68902906 776.99969722 2.00603557 46.000076874788 46.000076874788 92.000153749575 -49.228280187400 -4.184551938488 -53.412832125888 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 -681.7740 -681.7648 -681.6779 -531.2346 -530.9560 -530.9178 -530.8615 -530.7905 -530.5624 -192.3870 -35.7539 -34.4867 -34.4278 -31.6130 -31.1305 -30.9501 -30.8326 -30.6528 -30.2576 -17.8097 -17.6412 -16.9311 -16.7885 -16.6987 -16.6700 -16.3540 -15.9900 -15.3690 -15.1138 -13.7582 -13.4536 -13.1201 -12.8443 -12.7954 -12.6584 -12.5446 -12.3537 -12.0996 -11.8901 -11.5904 -11.2717 -10.8523 -10.6864 -10.6079 -10.5220 -10.2679 2.6811 2.9756 3.5355 3.9340 5.2629 5.8731 5.9819 6.0243 7.1794 7.9217 8.1777 8.3845 8.7619 8.7973 10.0807 10.5898 11.4067 12.9039 14.0978 14.8237 21.5090 22.1666 22.4507 23.0980 23.5933 24.0174 24.0772 24.8113 25.1852 25.4234 25.7935 26.2846 26.3232 26.4989 26.7869 27.5379 27.9855 28.6911 29.5050 29.8364 30.0862 30.6907 30.8309 31.1939 31.2429 31.7781 32.0210 32.1696 32.7279 33.0469 33.5788 33.7594 33.9337 34.2319 34.6377 34.8032 35.2874 36.0286 36.3976 36.8475 37.2944 37.4996 39.4341 40.4187 40.8352 41.1944 42.2074 45.0023 45.8399 46.2746 47.0687 47.3089 47.5470 47.6135 47.7497 47.7785 47.8569 48.0454 48.0754 48.2317 48.4330 48.5217 48.7154 48.7942 48.8497 49.2348 49.3623 49.5072 49.8095 51.5823 52.1605 52.6953 52.9610 53.4541 53.7719 55.5016 56.4935 59.9825 65.1942 65.8709 66.0620 66.9210 67.1814 68.2842 68.7206 69.4153 70.0744 72.5236 72.8575 73.1211 74.1191 74.2897 76.4158 80.1362 82.5769 88.4382 88.9312 89.2314 270.3375 687.4825 688.7606 689.9981 693.1790 695.0109 698.4916 890.3362 891.4550 899.4327 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 0.741827 -0.381029 -0.377677 -0.399654 -0.814151 0.509186 0.511638 0.429656 0.430428 0.465204 -0.893943 0.463136 -0.864467 0.435340 0.456133 0.464567 -0.833884 0.453706 -0.847336 0.460062 -0.843825 0.435082 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 4.2582 9.3810 9.3777 9.3997 8.8142 0.4908 0.4884 0.5703 0.5696 0.5348 8.8939 0.5369 8.8645 0.5647 0.5439 0.5354 8.8339 0.5463 8.8473 0.5399 8.8438 0.5649 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 0.7418 -0.3810 -0.3777 -0.3997 -0.8142 0.5092 0.5116 0.4297 0.4304 0.4652 -0.8939 0.4631 -0.8645 0.4353 0.4561 0.4646 -0.8339 0.4537 -0.8473 0.4601 -0.8438 0.4351 3.6014 1.0341 1.0347 1.0127 1.8124 0.7659 0.7572 0.7966 0.7956 0.7932 1.6877 0.8080 1.6908 0.7920 0.8153 0.8077 1.7018 0.7960 1.6865 0.7960 1.7046 0.7919 3.6014 1.0341 1.0347 1.0127 1.8124 0.7659 0.7572 0.7966 0.7956 0.7932 1.6877 0.8080 1.6908 0.7920 0.8153 0.8077 1.7018 0.7960 1.6865 0.7960 1.7046 0.7919 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.9208 0.9479 0.9010 0.7400 0.5420 0.4722 0.2165 0.2794 0.7976 0.7964 0.7140 0.6693 0.6729 0.1389 0.7909 0.6476 0.1402 0.1593 0.7426 0.7202 0.7930 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008145112 -781.620027876994 -1.81941 2.14839 0.32898 0.42835 0.42362 0.85197 -11.15285 10.48383 -0.66901 1.13210 2.87758 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:.2023,.0044,.8875;1.3392,-.3539,1.6015;-.955,-.3365,1.5666;.2247,1.3844,.628;.2047,-.7535,-.4155;1.0546,-.7003,-.9686;-.6596,-.6335,-1.0173;-1.5323,2.852,-1.7419;-4.1087,-.6048,.5542;3.1013,.1726,.9918;-1.8606,-.4037,-1.7209;-2.5618,-.7998,-1.1594;2.3928,-.5751,-1.7315;2.7739,-1.4276,-1.9517;-1.9993,.5655,-1.6597;3.0028,-.1612,-1.0766;-3.4916,-1.2887,.2882;-2.7764,-1.2427,.9324;-1.9385,2.2614,-1.1051;-1.2958,2.177,-.3889;3.743,.4723,.3334;3.6879,1.4299,.3574; 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 674.5979687768 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.998e-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 0.011 sec Total time needed 0.021 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:.2023,.0044,.8875;1.3392,-.3539,1.6015;-.955,-.3365,1.5666;.2247,1.3844,.628;.2047,-.7535,-.4155;1.0546,-.7003,-.9686;-.6596,-.6335,-1.0173;-1.5323,2.852,-1.7419;-4.1087,-.6048,.5542;3.1013,.1726,.9918;-1.8606,-.4037,-1.7209;-2.5618,-.7998,-1.1594;2.3928,-.5751,-1.7315;2.7739,-1.4276,-1.9517;-1.9993,.5655,-1.6597;3.0028,-.1612,-1.0766;-3.4916,-1.2887,.2882;-2.7764,-1.2427,.9324;-1.9385,2.2614,-1.1051;-1.2958,2.177,-.3889;3.743,.4723,.3334;3.6879,1.4299,.3574; -781.68937024 674.59796878 -1456.28733902 -2427.96804920 971.68071018 -1558.69478842 777.00541818 2.00602821 46.000077350825 46.000077350825 92.000154701649 -49.229081507910 -4.184703292509 -53.413784800420 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 -681.7719 -681.7549 -681.6703 -531.2239 -530.9507 -530.9130 -530.8682 -530.7964 -530.5659 -192.3799 -35.7473 -34.4874 -34.4128 -31.6087 -31.1303 -30.9545 -30.8420 -30.6517 -30.2582 -17.8062 -17.6380 -16.9338 -16.7973 -16.7043 -16.6752 -16.3580 -15.9852 -15.3612 -15.1095 -13.7565 -13.4526 -13.1146 -12.8397 -12.7949 -12.6585 -12.5419 -12.3489 -12.0942 -11.8886 -11.5849 -11.2637 -10.8471 -10.6856 -10.6094 -10.5253 -10.2707 2.6867 2.9824 3.5333 3.9426 5.2665 5.8727 5.9991 6.0259 7.1913 7.9308 8.1868 8.3946 8.7639 8.8104 10.0885 10.5961 11.4247 12.9023 14.1085 14.8261 21.4987 22.1662 22.4616 23.1067 23.5942 24.0201 24.0902 24.8089 25.1852 25.4221 25.7900 26.2840 26.3219 26.4936 26.7771 27.5293 27.9918 28.6975 29.5048 29.8397 30.0918 30.6879 30.8492 31.1968 31.2494 31.7802 32.0363 32.1722 32.7377 33.0534 33.5773 33.7652 33.9490 34.2370 34.6465 34.8085 35.2966 36.0311 36.4062 36.8501 37.2931 37.5112 39.4300 40.4187 40.8345 41.1960 42.2176 45.0084 45.8462 46.2842 47.0766 47.3104 47.5462 47.6175 47.7523 47.7755 47.8539 48.0425 48.0750 48.2294 48.4320 48.5254 48.7215 48.7957 48.8525 49.2547 49.3589 49.5079 49.8188 51.5803 52.1600 52.6975 52.9725 53.4529 53.7668 55.5090 56.5138 60.0226 65.1960 65.8965 66.1067 66.9237 67.2028 68.3144 68.7246 69.4323 70.0875 72.5364 72.9073 73.1243 74.1604 74.2989 76.4390 80.1689 82.6121 88.4267 88.9333 89.2487 270.3513 687.4949 688.7783 689.9890 693.2104 695.0334 698.5082 890.3400 891.4609 899.4366 -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 0.741623 -0.380727 -0.377899 -0.400290 -0.813946 0.509136 0.511803 0.429870 0.430577 0.465746 -0.894089 0.463215 -0.864579 0.435382 0.456375 0.464710 -0.833910 0.453675 -0.847315 0.460165 -0.844570 0.435048 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 4.2584 9.3807 9.3779 9.4003 8.8139 0.4909 0.4882 0.5701 0.5694 0.5343 8.8941 0.5368 8.8646 0.5646 0.5436 0.5353 8.8339 0.5463 8.8473 0.5398 8.8446 0.5650 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 0.7416 -0.3807 -0.3779 -0.4003 -0.8139 0.5091 0.5118 0.4299 0.4306 0.4657 -0.8941 0.4632 -0.8646 0.4354 0.4564 0.4647 -0.8339 0.4537 -0.8473 0.4602 -0.8446 0.4350 3.6016 1.0347 1.0343 1.0117 1.8125 0.7659 0.7569 0.7964 0.7955 0.7930 1.6876 0.8079 1.6908 0.7920 0.8152 0.8075 1.7018 0.7960 1.6866 0.7959 1.7039 0.7919 3.6016 1.0347 1.0343 1.0117 1.8125 0.7659 0.7569 0.7964 0.7955 0.7930 1.6876 0.8079 1.6908 0.7920 0.8152 0.8075 1.7018 0.7960 1.6866 0.7959 1.7039 0.7919 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.9203 0.9479 0.9003 0.7414 0.5415 0.4713 0.2170 0.2799 0.7974 0.7963 0.7126 0.6692 0.6722 0.1389 0.7909 0.6471 0.1407 0.1596 0.7429 0.7203 0.7930 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008147270 -781.620030873277 -1.84024 2.15904 0.31880 0.41973 0.43490 0.85462 -11.15815 10.48171 -0.67644 1.13560 2.88646 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:.2031,.0059,.8868;1.3388,-.3536,1.6028;-.9552,-.3338,1.565;.2275,1.3862,.628;.2055,-.7519,-.4156;1.0553,-.6991,-.9691;-.659,-.6302,-1.0177;-1.5373,2.8519,-1.7451;-4.1099,-.6092,.5538;3.0946,.1721,.9914;-1.8602,-.4036,-1.7187;-2.5617,-.7993,-1.1575;2.3925,-.5733,-1.7318;2.7719,-1.4262,-1.9544;-1.998,.5659,-1.6578;3.0034,-.1622,-1.0757;-3.4905,-1.2919,.2886;-2.7759,-1.2439,.9336;-1.938,2.2604,-1.1055;-1.2923,2.1794,-.3916;3.7409,.4683,.3354;3.6923,1.4265,.3589; 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 674.7135224687 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.996e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 sec Total time needed 0.019 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.2031,.0059,.8868;1.3388,-.3536,1.6028;-.9552,-.3338,1.565;.2275,1.3862,.628;.2055,-.7519,-.4156;1.0553,-.6991,-.9691;-.659,-.6302,-1.0177;-1.5373,2.8519,-1.7451;-4.1099,-.6092,.5538;3.0946,.1721,.9914;-1.8602,-.4036,-1.7187;-2.5617,-.7993,-1.1575;2.3925,-.5733,-1.7318;2.7719,-1.4262,-1.9544;-1.998,.5659,-1.6578;3.0034,-.1622,-1.0757;-3.4905,-1.2919,.2886;-2.7759,-1.2439,.9336;-1.938,2.2604,-1.1055;-1.2923,2.1794,-.3916;3.7409,.4683,.3354;3.6923,1.4265,.3589; -781.68942586 674.71352247 -1456.40294833 -2428.20538965 971.80244132 -1558.69210592 777.00268006 2.00603183 46.000076750855 46.000076750855 92.000153501711 -49.228798916245 -4.184766503563 -53.413565419808 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 -681.7687 -681.7541 -681.6670 -531.2204 -530.9435 -530.9110 -530.8720 -530.7954 -530.5663 -192.3763 -35.7439 -34.4842 -34.4089 -31.6074 -31.1258 -30.9535 -30.8400 -30.6457 -30.2573 -17.8053 -17.6343 -16.9330 -16.8007 -16.7028 -16.6718 -16.3609 -15.9832 -15.3574 -15.1057 -13.7564 -13.4508 -13.1125 -12.8367 -12.7920 -12.6556 -12.5384 -12.3457 -12.0914 -11.8852 -11.5820 -11.2619 -10.8439 -10.6837 -10.6089 -10.5242 -10.2714 2.6883 2.9841 3.5285 3.9435 5.2671 5.8715 6.0082 6.0289 7.1992 7.9378 8.1902 8.3996 8.7674 8.8206 10.0978 10.5979 11.4341 12.9047 14.1081 14.8267 21.4954 22.1669 22.4679 23.1095 23.5947 24.0209 24.0937 24.8039 25.1824 25.4191 25.7903 26.2749 26.3155 26.4860 26.7707 27.5271 27.9923 28.7013 29.5043 29.8433 30.0951 30.6861 30.8578 31.2006 31.2541 31.7826 32.0430 32.1749 32.7417 33.0576 33.5765 33.7710 33.9541 34.2447 34.6495 34.8028 35.3024 36.0313 36.4115 36.8550 37.2939 37.5169 39.4422 40.4177 40.8398 41.1973 42.2203 45.0028 45.8512 46.2926 47.0835 47.3123 47.5460 47.6241 47.7541 47.7739 47.8531 48.0475 48.0790 48.2285 48.4356 48.5291 48.7225 48.8037 48.8554 49.2698 49.3607 49.5127 49.8279 51.5792 52.1607 52.6978 52.9844 53.4521 53.7707 55.5091 56.5167 60.0459 65.1875 65.9039 66.1335 66.9237 67.2108 68.3212 68.7276 69.4427 70.0994 72.5223 72.9272 73.1175 74.1677 74.3170 76.4675 80.1914 82.6354 88.4202 88.9419 89.2491 270.3562 687.5030 688.7956 689.9903 693.2275 695.0507 698.5255 890.3389 891.4642 899.4332 -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 0.741651 -0.380782 -0.377934 -0.400559 -0.813834 0.509036 0.511907 0.429944 0.430508 0.466034 -0.894199 0.463279 -0.864617 0.435341 0.456493 0.464760 -0.833730 0.453717 -0.847249 0.460231 -0.844963 0.434966 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 4.2583 9.3808 9.3779 9.4006 8.8138 0.4910 0.4881 0.5701 0.5695 0.5340 8.8942 0.5367 8.8646 0.5647 0.5435 0.5352 8.8337 0.5463 8.8472 0.5398 8.8450 0.5650 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 0.7417 -0.3808 -0.3779 -0.4006 -0.8138 0.5090 0.5119 0.4299 0.4305 0.4660 -0.8942 0.4633 -0.8646 0.4353 0.4565 0.4648 -0.8337 0.4537 -0.8472 0.4602 -0.8450 0.4350 3.6015 1.0348 1.0342 1.0114 1.8125 0.7659 0.7566 0.7964 0.7955 0.7929 1.6875 0.8080 1.6908 0.7920 0.8151 0.8075 1.7020 0.7959 1.6868 0.7958 1.7035 0.7920 3.6015 1.0348 1.0342 1.0114 1.8125 0.7659 0.7566 0.7964 0.7955 0.7929 1.6875 0.8080 1.6908 0.7920 0.8151 0.8075 1.7020 0.7959 1.6868 0.7958 1.7035 0.7920 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9195 0.9479 0.9000 0.7423 0.5413 0.4706 0.2173 0.2804 0.7973 0.7964 0.7116 0.6689 0.6718 0.1391 0.7909 0.6468 0.1410 0.1599 0.7429 0.7202 0.7930 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008149671 -781.620030632515 -1.84827 2.16023 0.31196 0.41115 0.44808 0.85923 -11.16205 10.47661 -0.68545 1.14255 2.90414 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:.203,.008,.8861;1.3386,-.3509,1.6033;-.9552,-.3318,1.5643;.2271,1.3881,.6267;.206,-.7507,-.4157;1.0552,-.6974,-.97;-.6596,-.6305,-1.0172;-1.5397,2.8524,-1.7469;-4.111,-.6128,.5544;3.0912,.1695,.9908;-1.8596,-.4028,-1.7175;-2.5603,-.7999,-1.1561;2.3924,-.572,-1.7322;2.7709,-1.4252,-1.9561;-1.9984,.5665,-1.6559;3.0042,-.1622,-1.0758;-3.4893,-1.2938,.2887;-2.775,-1.2448,.9341;-1.9377,2.26,-1.1063;-1.2905,2.1806,-.3935;3.74,.4647,.3366;3.6954,1.4232,.3619; 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 674.8070787472 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.996e-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:.203,.008,.8861;1.3386,-.3509,1.6033;-.9552,-.3318,1.5643;.2271,1.3881,.6267;.206,-.7507,-.4157;1.0552,-.6974,-.97;-.6596,-.6305,-1.0172;-1.5397,2.8524,-1.7469;-4.111,-.6128,.5544;3.0912,.1695,.9908;-1.8596,-.4028,-1.7175;-2.5603,-.7999,-1.1561;2.3924,-.572,-1.7322;2.7709,-1.4252,-1.9561;-1.9984,.5665,-1.6559;3.0042,-.1622,-1.0758;-3.4893,-1.2938,.2887;-2.775,-1.2448,.9341;-1.9377,2.26,-1.1063;-1.2905,2.1806,-.3935;3.74,.4647,.3366;3.6954,1.4232,.3619; -781.68948407 674.80707875 -1456.49656282 -2428.39811745 971.90155463 -1558.69026815 777.00078408 2.00603436 46.000075813610 46.000075813610 92.000151627220 -49.228582096457 -4.184821163112 -53.413403259569 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 -681.7668 -681.7552 -681.6664 -531.2161 -530.9396 -530.9094 -530.8720 -530.7988 -530.5665 -192.3757 -35.7429 -34.4815 -34.4103 -31.6042 -31.1220 -30.9516 -30.8385 -30.6404 -30.2558 -17.8045 -17.6307 -16.9309 -16.8029 -16.7016 -16.6680 -16.3623 -15.9820 -15.3562 -15.1041 -13.7572 -13.4504 -13.1123 -12.8356 -12.7909 -12.6536 -12.5364 -12.3437 -12.0903 -11.8828 -11.5810 -11.2606 -10.8412 -10.6813 -10.6067 -10.5235 -10.2714 2.6905 2.9858 3.5256 3.9446 5.2675 5.8717 6.0154 6.0332 7.2048 7.9414 8.1919 8.4023 8.7726 8.8254 10.1048 10.5997 11.4383 12.9063 14.1023 14.8255 21.4897 22.1644 22.4688 23.1110 23.5927 24.0211 24.0981 24.7995 25.1793 25.4167 25.7895 26.2666 26.3110 26.4837 26.7659 27.5239 27.9940 28.7028 29.5054 29.8463 30.0981 30.6851 30.8649 31.2050 31.2587 31.7877 32.0495 32.1770 32.7452 33.0601 33.5771 33.7728 33.9580 34.2494 34.6523 34.8065 35.3050 36.0303 36.4149 36.8595 37.2956 37.5185 39.4390 40.4164 40.8445 41.2009 42.2230 44.9999 45.8508 46.2981 47.0861 47.3136 47.5471 47.6280 47.7574 47.7748 47.8540 48.0467 48.0832 48.2303 48.4376 48.5336 48.7272 48.8078 48.8554 49.2785 49.3633 49.5159 49.8354 51.5791 52.1618 52.6972 52.9922 53.4542 53.7719 55.5012 56.5172 60.0539 65.1788 65.9149 66.1524 66.9274 67.2084 68.3195 68.7293 69.4497 70.1102 72.5138 72.9433 73.1193 74.1699 74.3311 76.4860 80.2056 82.6431 88.4235 88.9457 89.2411 270.3592 687.5088 688.8065 689.9944 693.2353 695.0613 698.5333 890.3396 891.4601 899.4286 -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 0.741787 -0.381143 -0.377873 -0.400326 -0.813950 0.509031 0.511968 0.429988 0.430541 0.466184 -0.894344 0.463352 -0.864672 0.435290 0.456694 0.464810 -0.833735 0.453740 -0.847331 0.460344 -0.845277 0.434923 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 4.2582 9.3811 9.3779 9.4003 8.8139 0.4910 0.4880 0.5700 0.5695 0.5338 8.8943 0.5366 8.8647 0.5647 0.5433 0.5352 8.8337 0.5463 8.8473 0.5397 8.8453 0.5651 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 0.7418 -0.3811 -0.3779 -0.4003 -0.8139 0.5090 0.5120 0.4300 0.4305 0.4662 -0.8943 0.4634 -0.8647 0.4353 0.4567 0.4648 -0.8337 0.4537 -0.8473 0.4603 -0.8453 0.4349 3.6013 1.0344 1.0343 1.0118 1.8124 0.7659 0.7564 0.7963 0.7955 0.7930 1.6874 0.8079 1.6907 0.7920 0.8149 0.8074 1.7021 0.7959 1.6868 0.7957 1.7032 0.7921 3.6013 1.0344 1.0343 1.0118 1.8124 0.7659 0.7564 0.7963 0.7955 0.7930 1.6874 0.8079 1.6907 0.7920 0.8149 0.8074 1.7021 0.7959 1.6868 0.7957 1.7032 0.7921 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9185 0.9480 0.9002 0.7427 0.5412 0.4701 0.2173 0.2807 0.7972 0.7963 0.7110 0.6687 0.6714 0.1392 0.7909 0.6465 0.1412 0.1601 0.7428 0.7200 0.7931 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008151486 -781.620027851149 -1.84906 2.15495 0.30589 0.39317 0.46495 0.85812 -11.15838 10.47113 -0.68725 1.14116 2.90060 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:.2023,.0098,.8856;1.3384,-.3483,1.6033;-.9554,-.3305,1.5641;.2257,1.3895,.6257;.2061,-.7497,-.4158;1.0552,-.6958,-.9704;-.66,-.63,-1.0173;-1.5391,2.8523,-1.7476;-4.1109,-.615,.5552;3.0911,.166,.9902;-1.8598,-.4028,-1.7168;-2.5603,-.7995,-1.1549;2.3924,-.5713,-1.7328;2.7713,-1.4244,-1.9563;-1.9984,.5667,-1.656;3.0039,-.1611,-1.0763;-3.4885,-1.2952,.2894;-2.7739,-1.2453,.9346;-1.9381,2.2602,-1.1074;-1.2912,2.1797,-.3944;3.7407,.4622,.3372;3.6962,1.4205,.3645; 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 674.8221153099 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.995e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.022 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.2023,.0098,.8856;1.3384,-.3483,1.6033;-.9554,-.3305,1.5641;.2257,1.3895,.6257;.2061,-.7497,-.4158;1.0552,-.6958,-.9704;-.66,-.63,-1.0173;-1.5391,2.8523,-1.7476;-4.1109,-.615,.5552;3.0911,.166,.9902;-1.8598,-.4028,-1.7168;-2.5603,-.7995,-1.1549;2.3924,-.5713,-1.7328;2.7713,-1.4244,-1.9563;-1.9984,.5667,-1.656;3.0039,-.1611,-1.0763;-3.4885,-1.2952,.2894;-2.7739,-1.2453,.9346;-1.9381,2.2602,-1.1074;-1.2912,2.1797,-.3944;3.7407,.4622,.3372;3.6962,1.4205,.3645; -781.68949907 674.82211531 -1456.51161438 -2428.42321988 971.91160550 -1558.69014582 777.00064675 2.00603455 46.000075487762 46.000075487762 92.000150975524 -49.228588332587 -4.184843533165 -53.413431865752 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 -681.7660 -681.7637 -681.6697 -531.2120 -530.9382 -530.9081 -530.8732 -530.7985 -530.5709 -192.3778 -35.7455 -34.4816 -34.4162 -31.6035 -31.1229 -30.9527 -30.8402 -30.6407 -30.2570 -17.8054 -17.6300 -16.9307 -16.8053 -16.7031 -16.6676 -16.3645 -15.9836 -15.3590 -15.1059 -13.7594 -13.4521 -13.1149 -12.8378 -12.7923 -12.6544 -12.5381 -12.3458 -12.0923 -11.8839 -11.5833 -11.2622 -10.8416 -10.6818 -10.6070 -10.5244 -10.2734 2.6905 2.9860 3.5255 3.9459 5.2675 5.8717 6.0165 6.0345 7.2040 7.9404 8.1914 8.4005 8.7739 8.8245 10.1052 10.6001 11.4375 12.9061 14.0954 14.8237 21.4853 22.1612 22.4633 23.1099 23.5915 24.0195 24.0972 24.7993 25.1756 25.4163 25.7906 26.2654 26.3096 26.4851 26.7657 27.5230 27.9973 28.7014 29.5052 29.8448 30.0986 30.6847 30.8688 31.2076 31.2593 31.7884 32.0500 32.1772 32.7412 33.0574 33.5766 33.7713 33.9561 34.2526 34.6515 34.8054 35.3032 36.0292 36.4144 36.8595 37.2946 37.5168 39.4400 40.4157 40.8514 41.2051 42.2202 44.9955 45.8496 46.2974 47.0848 47.3123 47.5463 47.6257 47.7570 47.7737 47.8526 48.0453 48.0814 48.2310 48.4373 48.5331 48.7258 48.8073 48.8540 49.2768 49.3627 49.5156 49.8355 51.5784 52.1608 52.6940 52.9954 53.4536 53.7731 55.4959 56.5151 60.0512 65.1809 65.9220 66.1572 66.9269 67.2036 68.3126 68.7297 69.4491 70.1117 72.5167 72.9537 73.1241 74.1696 74.3305 76.4849 80.2029 82.6404 88.4275 88.9449 89.2328 270.3574 687.5106 688.8119 690.0020 693.2395 695.0631 698.5372 890.3366 891.4550 899.4234 -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 0.741834 -0.381349 -0.377823 -0.400117 -0.813989 0.509000 0.511958 0.430004 0.430532 0.466132 -0.894352 0.463384 -0.864661 0.435300 0.456712 0.464768 -0.833688 0.453745 -0.847368 0.460353 -0.845288 0.434915 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 4.2582 9.3813 9.3778 9.4001 8.8140 0.4910 0.4880 0.5700 0.5695 0.5339 8.8944 0.5366 8.8647 0.5647 0.5433 0.5352 8.8337 0.5463 8.8474 0.5396 8.8453 0.5651 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 0.7418 -0.3813 -0.3778 -0.4001 -0.8140 0.5090 0.5120 0.4300 0.4305 0.4661 -0.8944 0.4634 -0.8647 0.4353 0.4567 0.4648 -0.8337 0.4537 -0.8474 0.4604 -0.8453 0.4349 3.6012 1.0342 1.0344 1.0121 1.8123 0.7660 0.7564 0.7963 0.7955 0.7930 1.6874 0.8079 1.6907 0.7920 0.8149 0.8075 1.7021 0.7959 1.6868 0.7957 1.7032 0.7921 3.6012 1.0342 1.0344 1.0121 1.8123 0.7660 0.7564 0.7963 0.7955 0.7930 1.6874 0.8079 1.6907 0.7920 0.8149 0.8075 1.7021 0.7959 1.6868 0.7957 1.7032 0.7921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9181 0.9480 0.9004 0.7427 0.5412 0.4699 0.2173 0.2809 0.7972 0.7963 0.7109 0.6686 0.6713 0.1393 0.7909 0.6466 0.1413 0.1602 0.7428 0.7199 0.7931 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008152443 -781.620017822441 -1.84443 2.14907 0.30463 0.37808 0.47807 0.85616 -11.15414 10.46824 -0.68590 1.13854 2.89393 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:.2022,.0113,.8854;1.338,-.3473,1.6035;-.9559,-.3283,1.5638;.2262,1.3909,.6254;.2061,-.7484,-.4158;1.0553,-.695,-.9702;-.6602,-.6287,-1.0176;-1.5404,2.8521,-1.7488;-4.1098,-.6162,.5557;3.0909,.165,.9918;-1.8599,-.4027,-1.7164;-2.5601,-.8004,-1.1546;2.3924,-.57,-1.7333;2.7704,-1.423,-1.9582;-1.9994,.5667,-1.6554;3.0042,-.162,-1.0757;-3.4879,-1.2964,.2895;-2.7736,-1.2475,.9349;-1.9382,2.2598,-1.108;-1.2906,2.1807,-.3954;3.7408,.4595,.3384;3.6974,1.4179,.3648; 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 674.8393848755 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.995e-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 0.013 sec Total time needed 0.023 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.2022,.0113,.8854;1.338,-.3473,1.6035;-.9559,-.3283,1.5638;.2262,1.3909,.6254;.2061,-.7484,-.4158;1.0553,-.695,-.9702;-.6602,-.6287,-1.0176;-1.5404,2.8521,-1.7488;-4.1098,-.6162,.5557;3.0909,.165,.9918;-1.8599,-.4027,-1.7164;-2.5601,-.8004,-1.1546;2.3924,-.57,-1.7333;2.7704,-1.423,-1.9582;-1.9994,.5667,-1.6554;3.0042,-.162,-1.0757;-3.4879,-1.2964,.2895;-2.7736,-1.2475,.9349;-1.9382,2.2598,-1.108;-1.2906,2.1807,-.3954;3.7408,.4595,.3384;3.6974,1.4179,.3648; -781.68950480 674.83938488 -1456.52888967 -2428.46067520 971.93178553 -1558.69084414 777.00133934 2.00603366 46.000074793979 46.000074793979 92.000149587958 -49.228666010387 -4.184865678001 -53.413531688387 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 -681.7659 -681.7552 -681.6657 -531.2142 -530.9383 -530.9066 -530.8719 -530.8031 -530.5676 -192.3754 -35.7427 -34.4795 -34.4124 -31.6018 -31.1226 -30.9525 -30.8427 -30.6404 -30.2554 -17.8035 -17.6282 -16.9277 -16.8042 -16.7042 -16.6677 -16.3650 -15.9814 -15.3563 -15.1037 -13.7583 -13.4513 -13.1133 -12.8356 -12.7925 -12.6538 -12.5368 -12.3442 -12.0906 -11.8820 -11.5807 -11.2599 -10.8400 -10.6809 -10.6061 -10.5256 -10.2726 2.6921 2.9875 3.5256 3.9471 5.2692 5.8710 6.0194 6.0362 7.2055 7.9421 8.1935 8.4011 8.7762 8.8258 10.1061 10.6019 11.4399 12.9083 14.0941 14.8254 21.4834 22.1619 22.4659 23.1115 23.5922 24.0197 24.0989 24.7993 25.1753 25.4181 25.7884 26.2666 26.3118 26.4872 26.7650 27.5226 27.9993 28.7014 29.5068 29.8471 30.1000 30.6844 30.8706 31.2071 31.2601 31.7862 32.0542 32.1792 32.7441 33.0588 33.5752 33.7733 33.9589 34.2567 34.6549 34.8068 35.3067 36.0301 36.4187 36.8621 37.2958 37.5186 39.4424 40.4177 40.8500 41.2046 42.2213 44.9976 45.8525 46.2990 47.0853 47.3132 47.5466 47.6250 47.7567 47.7738 47.8526 48.0467 48.0813 48.2320 48.4371 48.5342 48.7272 48.8090 48.8558 49.2764 49.3585 49.5173 49.8364 51.5774 52.1618 52.6953 52.9950 53.4526 53.7721 55.4968 56.5177 60.0547 65.1763 65.9214 66.1615 66.9295 67.2050 68.3212 68.7326 69.4538 70.1160 72.5182 72.9574 73.1246 74.1760 74.3346 76.4866 80.2065 82.6427 88.4316 88.9453 89.2322 270.3595 687.5115 688.8101 689.9994 693.2412 695.0665 698.5391 890.3427 891.4552 899.4268 -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 0.741849 -0.381505 -0.377834 -0.399998 -0.814083 0.508966 0.511981 0.429999 0.430579 0.466167 -0.894370 0.463410 -0.864661 0.435256 0.456774 0.464759 -0.833685 0.453767 -0.847370 0.460416 -0.845296 0.434880 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 4.2582 9.3815 9.3778 9.4000 8.8141 0.4910 0.4880 0.5700 0.5694 0.5338 8.8944 0.5366 8.8647 0.5647 0.5432 0.5352 8.8337 0.5462 8.8474 0.5396 8.8453 0.5651 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 0.7418 -0.3815 -0.3778 -0.4000 -0.8141 0.5090 0.5120 0.4300 0.4306 0.4662 -0.8944 0.4634 -0.8647 0.4353 0.4568 0.4648 -0.8337 0.4538 -0.8474 0.4604 -0.8453 0.4349 3.6012 1.0340 1.0343 1.0122 1.8122 0.7660 0.7563 0.7963 0.7955 0.7930 1.6874 0.8079 1.6907 0.7921 0.8149 0.8075 1.7022 0.7958 1.6868 0.7957 1.7032 0.7921 3.6012 1.0340 1.0343 1.0122 1.8122 0.7660 0.7563 0.7963 0.7955 0.7930 1.6874 0.8079 1.6907 0.7921 0.8149 0.8075 1.7022 0.7958 1.6868 0.7957 1.7032 0.7921 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9178 0.9481 0.9005 0.7428 0.5412 0.4697 0.2173 0.2810 0.7972 0.7963 0.7108 0.6686 0.6711 0.1394 0.7909 0.6465 0.1414 0.1602 0.7429 0.7198 0.7931 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008152579 -781.620021450075 -1.84358 2.14601 0.30244 0.36542 0.48935 0.85476 -11.15385 10.46676 -0.68709 1.13762 2.89161 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:.2022,.0113,.8854;1.338,-.3473,1.6035;-.9559,-.3283,1.5638;.2262,1.3909,.6254;.2061,-.7484,-.4158;1.0553,-.695,-.9702;-.6602,-.6287,-1.0176;-1.5404,2.8521,-1.7488;-4.1098,-.6162,.5557;3.0909,.165,.9918;-1.8599,-.4027,-1.7164;-2.5601,-.8004,-1.1546;2.3924,-.57,-1.7333;2.7704,-1.423,-1.9582;-1.9994,.5667,-1.6554;3.0042,-.162,-1.0757;-3.4879,-1.2964,.2895;-2.7736,-1.2475,.9349;-1.9382,2.2598,-1.108;-1.2906,2.1807,-.3954;3.7408,.4595,.3384;3.6974,1.4179,.3648; 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 674.8393848755 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 1.995e-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 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