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:.7475,.2312,-.3902;1.2671,-.9967,-.7661;1.7433,1.1518,-.1014;-.0723,.7361,-1.4109;-.0674,.0104,.8571;-.7563,-.7979,.8201;-.4701,.8365,1.2852;1.1503,3.036,.0868;.3458,-4.1366,-.624;-1.474,-.5829,-2.0321;-1.0199,2.1706,1.8535;-.7672,2.3294,2.7655;-1.6018,-1.9018,.6409;-.9942,-2.6708,.5789;-.5619,2.8574,1.3149;-1.963,-1.7768,-.2626;.4404,-3.6672,.2074;1.0517,-2.9465,.0178;.4674,3.7067,.2225;.0332,3.7762,-.6315;-2.2126,-1.1974,-1.9348;-3.0015,-.6595,-2.0214; 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 677.1809711439 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 1.984e-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:.7475,.2312,-.3902;1.2671,-.9967,-.7661;1.7433,1.1518,-.1014;-.0723,.7361,-1.4109;-.0674,.0104,.8571;-.7563,-.7979,.8201;-.4701,.8365,1.2852;1.1503,3.036,.0868;.3458,-4.1366,-.624;-1.474,-.5829,-2.0321;-1.0199,2.1706,1.8535;-.7672,2.3294,2.7655;-1.6018,-1.9018,.6409;-.9942,-2.6708,.5789;-.5619,2.8574,1.3149;-1.963,-1.7768,-.2626;.4404,-3.6672,.2074;1.0517,-2.9465,.0178;.4674,3.7067,.2225;.0332,3.7762,-.6315;-2.2126,-1.1974,-1.9348;-3.0015,-.6595,-2.0214; -781.68931334 677.18097114 -1458.87028448 -2433.12560907 974.25532459 -1558.69941682 777.01010348 2.00602207 45.999891089505 45.999891089505 91.999782179010 -49.229170104314 -4.184812317955 -53.413982422269 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 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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 -681.7648 -681.7329 -681.7035 -531.2149 -530.9480 -530.9092 -530.8789 -530.8022 -530.5882 -192.3574 -35.7613 -34.4931 -34.4193 -31.6095 -31.1223 -30.9530 -30.8468 -30.6497 -30.2716 -17.8026 -17.6514 -16.8745 -16.7875 -16.7151 -16.6624 -16.3926 -16.0063 -15.3604 -15.1279 -13.7387 -13.4714 -13.1006 -12.8659 -12.8008 -12.6646 -12.5383 -12.3485 -12.1088 -11.8854 -11.5966 -11.2692 -10.8533 -10.6806 -10.6027 -10.5233 -10.2891 2.6839 3.0148 3.4908 3.9552 5.2797 5.8356 5.9495 6.0345 7.1628 7.9060 8.1681 8.3786 8.7969 8.8212 10.1144 10.6097 11.4391 12.9430 14.2368 14.9179 21.4058 22.1797 22.4808 23.0852 23.6082 23.9797 24.1673 24.8590 25.1146 25.4308 25.7676 26.2802 26.3691 26.5082 26.8024 27.5418 28.0213 28.7812 29.5538 29.8708 30.1007 30.7015 30.7717 31.1860 31.3517 31.6349 31.8788 32.1818 32.7003 33.2998 33.4680 33.7935 33.9626 34.2341 34.6203 34.8501 35.3252 36.0163 36.3268 36.8186 37.2599 37.5623 39.5198 40.3613 40.7748 41.0612 42.1567 44.9821 45.9595 46.2209 47.0034 47.2602 47.5753 47.6139 47.7386 47.8010 47.8337 48.0101 48.0877 48.2166 48.4391 48.4600 48.7009 48.8587 48.9426 49.1341 49.3273 49.5571 49.7775 51.5824 52.2049 52.7530 52.8864 53.5245 53.7790 56.1773 56.7790 60.0969 65.1501 65.6429 65.8684 67.0868 67.4104 68.2911 68.6470 69.5312 70.1127 72.5169 72.7112 73.1381 73.9804 74.2519 76.4379 80.1823 82.8513 88.5117 88.8833 89.3746 270.3516 687.4803 688.6547 689.9547 693.0360 695.0012 698.5434 890.4697 891.7144 899.6664 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 0.736509 -0.381520 -0.378318 -0.402530 -0.814419 0.512198 0.509057 0.464515 0.430350 0.461125 -0.864068 0.435182 -0.893546 0.463391 0.464097 0.457626 -0.833764 0.454216 -0.841107 0.436725 -0.845547 0.429827 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 4.2635 9.3815 9.3783 9.4025 8.8144 0.4878 0.4909 0.5355 0.5696 0.5389 8.8641 0.5648 8.8935 0.5366 0.5359 0.5424 8.8338 0.5458 8.8411 0.5633 8.8455 0.5702 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 0.7365 -0.3815 -0.3783 -0.4025 -0.8144 0.5122 0.5091 0.4645 0.4304 0.4611 -0.8641 0.4352 -0.8935 0.4634 0.4641 0.4576 -0.8338 0.4542 -0.8411 0.4367 -0.8455 0.4298 3.6114 1.0306 1.0377 1.0080 1.8120 0.7556 0.7662 0.7924 0.7957 0.7939 1.6908 0.7922 1.6886 0.8084 0.8078 0.8137 1.7025 0.7954 1.7095 0.7912 1.6884 0.7963 3.6114 1.0306 1.0377 1.0080 1.8120 0.7556 0.7662 0.7924 0.7957 0.7939 1.6908 0.7922 1.6886 0.8084 0.8078 0.8137 1.7025 0.7954 1.7095 0.7912 1.6884 0.7963 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9416 0.9305 0.8983 0.7426 0.4671 0.5440 0.2834 0.2148 0.7188 0.7966 0.7216 0.7909 0.6494 0.6675 0.6717 0.1404 0.1576 0.1394 0.7421 0.7908 0.7973 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 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008222414 -781.619864534442 -9.96443 9.09657 -0.86786 -1.90926 2.31048 0.40121 4.39041 -4.67758 -0.28717 0.99831 2.53750 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:.747,.2305,-.3889;1.2671,-.9972,-.7652;1.7438,1.1512,-.1025;-.0749,.735,-1.4085;-.0667,.0092,.8592;-.7594,-.7957,.8181;-.4678,.8361,1.2881;1.1479,3.0352,.0858;.3483,-4.138,-.6216;-1.4733,-.5837,-2.0328;-1.018,2.1707,1.8545;-.7647,2.3304,2.7662;-1.6018,-1.9025,.6396;-.9955,-2.6723,.574;-.5602,2.8568,1.315;-1.9649,-1.7743,-.2628;.4414,-3.6668,.2089;1.0505,-2.9447,.0174;.4668,3.7073,.2216;.032,3.7793,-.6315;-2.212,-1.1982,-1.9367;-3.0012,-.66,-2.0223; 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 677.1697018516 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 1.983e-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:.747,.2305,-.3889;1.2671,-.9972,-.7652;1.7438,1.1512,-.1025;-.0749,.735,-1.4085;-.0667,.0092,.8592;-.7594,-.7957,.8181;-.4678,.8361,1.2881;1.1479,3.0352,.0858;.3483,-4.138,-.6216;-1.4733,-.5837,-2.0328;-1.018,2.1707,1.8545;-.7647,2.3304,2.7662;-1.6018,-1.9025,.6396;-.9955,-2.6723,.574;-.5602,2.8568,1.315;-1.9649,-1.7743,-.2628;.4414,-3.6668,.2089;1.0505,-2.9447,.0174;.4668,3.7073,.2216;.032,3.7793,-.6315;-2.212,-1.1982,-1.9367;-3.0012,-.66,-2.0223; -781.68932646 677.16970185 -1458.85902831 -2433.09871051 974.23968220 -1558.69855173 777.00922528 2.00602322 45.999892518018 45.999892518018 91.999785036035 -49.229059273376 -4.184803551491 -53.413862824867 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 -681.7680 -681.7361 -681.7047 -531.2215 -530.9448 -530.9123 -530.8804 -530.7994 -530.5878 -192.3614 -35.7622 -34.4932 -34.4220 -31.6117 -31.1251 -30.9535 -30.8451 -30.6527 -30.2711 -17.8030 -17.6503 -16.8821 -16.7858 -16.7147 -16.6679 -16.3909 -16.0064 -15.3631 -15.1274 -13.7402 -13.4703 -13.1033 -12.8664 -12.8003 -12.6658 -12.5380 -12.3509 -12.1097 -11.8858 -11.5989 -11.2723 -10.8554 -10.6820 -10.6048 -10.5235 -10.2895 2.6833 3.0147 3.4909 3.9543 5.2789 5.8373 5.9505 6.0356 7.1602 7.9077 8.1686 8.3815 8.7973 8.8181 10.1116 10.6073 11.4346 12.9387 14.2305 14.9123 21.4090 22.1839 22.4845 23.0817 23.6104 23.9810 24.1640 24.8612 25.1123 25.4316 25.7741 26.2795 26.3637 26.5065 26.8035 27.5453 28.0147 28.7811 29.5506 29.8673 30.0982 30.7033 30.7700 31.1913 31.3551 31.6381 31.8730 32.1831 32.6983 33.2946 33.4708 33.7895 33.9633 34.2324 34.6163 34.8378 35.3230 36.0153 36.3277 36.8192 37.2605 37.5583 39.5327 40.3574 40.7808 41.0647 42.1452 44.9749 45.9493 46.2236 47.0078 47.2603 47.5736 47.6153 47.7334 47.7942 47.8321 48.0168 48.0851 48.2131 48.4406 48.4582 48.7022 48.8537 48.9365 49.1375 49.3296 49.5565 49.7767 51.5828 52.2016 52.7474 52.8924 53.5256 53.7822 56.1722 56.7730 60.0933 65.1656 65.6537 65.8664 67.0736 67.4188 68.2963 68.6411 69.5275 70.1118 72.5175 72.7271 73.1341 73.9852 74.2559 76.4184 80.1472 82.8517 88.5043 88.8907 89.3535 270.3399 687.4810 688.6630 689.9670 693.0482 695.0026 698.5425 890.4568 891.7151 899.6597 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 0.736756 -0.381393 -0.378489 -0.402720 -0.814180 0.512214 0.508936 0.464558 0.430235 0.461134 -0.864040 0.435227 -0.893556 0.463338 0.464091 0.457452 -0.833718 0.454280 -0.841191 0.436786 -0.845473 0.429753 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 4.2632 9.3814 9.3785 9.4027 8.8142 0.4878 0.4911 0.5354 0.5698 0.5389 8.8640 0.5648 8.8936 0.5367 0.5359 0.5425 8.8337 0.5457 8.8412 0.5632 8.8455 0.5702 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 0.7368 -0.3814 -0.3785 -0.4027 -0.8142 0.5122 0.5089 0.4646 0.4302 0.4611 -0.8640 0.4352 -0.8936 0.4633 0.4641 0.4575 -0.8337 0.4543 -0.8412 0.4368 -0.8455 0.4298 3.6111 1.0308 1.0376 1.0078 1.8124 0.7555 0.7663 0.7924 0.7957 0.7939 1.6909 0.7922 1.6884 0.8085 0.8078 0.8138 1.7026 0.7954 1.7094 0.7912 1.6886 0.7964 3.6111 1.0308 1.0376 1.0078 1.8124 0.7555 0.7663 0.7924 0.7957 0.7939 1.6909 0.7922 1.6884 0.8085 0.8078 0.8138 1.7026 0.7954 1.7094 0.7912 1.6886 0.7964 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.9416 0.9303 0.8979 0.7428 0.4672 0.5439 0.2832 0.2149 0.7187 0.7967 0.7215 0.7909 0.6493 0.6674 0.6717 0.1407 0.1577 0.1396 0.7418 0.7908 0.7974 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 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008222624 -781.619856463646 -9.96348 9.09204 -0.87144 -1.89916 2.30768 0.40853 4.38076 -4.67056 -0.28980 1.00513 2.55483 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:.7462,.2297,-.3879;1.2681,-.9971,-.7642;1.7427,1.1519,-.1041;-.0788,.7325,-1.406;-.0653,.0078,.8616;-.7578,-.7974,.82;-.4669,.8349,1.2904;1.1464,3.0353,.0832;.3512,-4.1396,-.6197;-1.4729,-.5844,-2.0348;-1.0152,2.1702,1.8564;-.7605,2.3316,2.7674;-1.6035,-1.9012,.6367;-.9972,-2.6713,.574;-.5596,2.8563,1.315;-1.964,-1.7742,-.2669;.4401,-3.666,.2099;1.0489,-2.9435,.0188;.4657,3.7072,.2211;.0303,3.7832,-.631;-2.2121,-1.1983,-1.9395;-3.0011,-.6594,-2.0247; 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 677.1938560403 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 1.985e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.7462,.2297,-.3879;1.2681,-.9971,-.7642;1.7427,1.1519,-.1041;-.0788,.7325,-1.406;-.0653,.0078,.8616;-.7578,-.7974,.82;-.4669,.8349,1.2904;1.1464,3.0353,.0832;.3512,-4.1396,-.6197;-1.4729,-.5844,-2.0348;-1.0152,2.1702,1.8564;-.7605,2.3316,2.7674;-1.6035,-1.9012,.6367;-.9972,-2.6713,.574;-.5596,2.8563,1.315;-1.964,-1.7742,-.2669;.4401,-3.666,.2099;1.0489,-2.9435,.0188;.4657,3.7072,.2211;.0303,3.7832,-.631;-2.2121,-1.1983,-1.9395;-3.0011,-.6594,-2.0247; -781.68936879 677.19385604 -1458.88322483 -2433.15081876 974.26759393 -1558.69705285 777.00768407 2.00602527 45.999891618544 45.999891618544 91.999783237088 -49.228952410573 -4.184815357228 -53.413767767801 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 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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 -681.7686 -681.7354 -681.7051 -531.2214 -530.9435 -530.9106 -530.8758 -530.7973 -530.5847 -192.3627 -35.7613 -34.4917 -34.4227 -31.6095 -31.1243 -30.9511 -30.8424 -30.6515 -30.2681 -17.8011 -17.6482 -16.8841 -16.7849 -16.7122 -16.6715 -16.3868 -16.0043 -15.3632 -15.1255 -13.7408 -13.4687 -13.1033 -12.8658 -12.7987 -12.6652 -12.5355 -12.3489 -12.1084 -11.8838 -11.5987 -11.2727 -10.8543 -10.6796 -10.6027 -10.5211 -10.2868 2.6862 3.0167 3.4925 3.9548 5.2796 5.8426 5.9537 6.0382 7.1621 7.9105 8.1710 8.3845 8.7997 8.8166 10.1131 10.6030 11.4344 12.9357 14.2277 14.9077 21.4082 22.1850 22.4875 23.0807 23.6103 23.9837 24.1708 24.8626 25.1128 25.4322 25.7718 26.2780 26.3629 26.5052 26.8020 27.5433 28.0129 28.7823 29.5514 29.8679 30.1003 30.7066 30.7718 31.1992 31.3580 31.6466 31.8792 32.1865 32.7034 33.2907 33.4755 33.7893 33.9630 34.2314 34.6154 34.8449 35.3250 36.0138 36.3293 36.8211 37.2619 37.5561 39.5119 40.3534 40.7741 41.0689 42.1435 44.9746 45.9373 46.2298 47.0110 47.2652 47.5758 47.6175 47.7383 47.7927 47.8336 48.0158 48.0894 48.2117 48.4422 48.4631 48.7070 48.8539 48.9313 49.1392 49.3369 49.5557 49.7799 51.5856 52.1989 52.7433 52.8960 53.5343 53.7808 56.1646 56.7722 60.0922 65.1739 65.6647 65.8704 67.0654 67.4232 68.2947 68.6374 69.5299 70.1183 72.5256 72.7371 73.1374 73.9960 74.2643 76.4077 80.1302 82.8526 88.4986 88.8964 89.3400 270.3347 687.4847 688.6671 689.9733 693.0536 695.0049 698.5380 890.4474 891.7143 899.6526 -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 0.736943 -0.381330 -0.378607 -0.402827 -0.814150 0.512253 0.509068 0.464660 0.430246 0.461180 -0.864119 0.435245 -0.893727 0.463364 0.464192 0.457560 -0.833867 0.454228 -0.841350 0.436787 -0.845478 0.429729 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 4.2631 9.3813 9.3786 9.4028 8.8142 0.4877 0.4909 0.5353 0.5698 0.5388 8.8641 0.5648 8.8937 0.5366 0.5358 0.5424 8.8339 0.5458 8.8413 0.5632 8.8455 0.5703 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 0.7369 -0.3813 -0.3786 -0.4028 -0.8142 0.5123 0.5091 0.4647 0.4302 0.4612 -0.8641 0.4352 -0.8937 0.4634 0.4642 0.4576 -0.8339 0.4542 -0.8413 0.4368 -0.8455 0.4297 3.6108 1.0309 1.0374 1.0077 1.8127 0.7555 0.7661 0.7924 0.7958 0.7939 1.6908 0.7922 1.6883 0.8084 0.8077 0.8138 1.7024 0.7955 1.7092 0.7912 1.6887 0.7964 3.6108 1.0309 1.0374 1.0077 1.8127 0.7555 0.7661 0.7924 0.7958 0.7939 1.6908 0.7922 1.6883 0.8084 0.8077 0.8138 1.7024 0.7955 1.7092 0.7912 1.6887 0.7964 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9416 0.9301 0.8976 0.7429 0.4674 0.5438 0.2831 0.2148 0.7185 0.7967 0.7213 0.7909 0.6492 0.6675 0.6714 0.1405 0.1577 0.1399 0.7418 0.7908 0.7974 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 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008222246 -781.619867262008 -9.95061 9.08498 -0.86563 -1.89286 2.30466 0.41180 4.37506 -4.66479 -0.28973 1.00142 2.54540 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:.7445,.2286,-.3868;1.2664,-.9977,-.7646;1.7409,1.1516,-.1056;-.0839,.7314,-1.4023;-.0639,.0061,.8646;-.7581,-.7974,.8209;-.4642,.8336,1.2939;1.1445,3.0351,.0787;.3546,-4.1415,-.6159;-1.4723,-.585,-2.037;-1.0112,2.1691,1.8588;-.7549,2.3323,2.7691;-1.6053,-1.8998,.6333;-.9992,-2.67,.5722;-.5579,2.8555,1.3156;-1.9639,-1.7729,-.2712;.44,-3.665,.2124;1.0482,-2.9421,.0211;.4647,3.7072,.2211;.0275,3.7885,-.6299;-2.2116,-1.1992,-1.9435;-3.0002,-.6602,-2.0291; 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 677.2650680082 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 1.986e-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 0.018 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:.7445,.2286,-.3868;1.2664,-.9977,-.7646;1.7409,1.1516,-.1056;-.0839,.7314,-1.4023;-.0639,.0061,.8646;-.7581,-.7974,.8209;-.4642,.8336,1.2939;1.1445,3.0351,.0787;.3546,-4.1415,-.6159;-1.4723,-.585,-2.037;-1.0112,2.1691,1.8588;-.7549,2.3323,2.7691;-1.6053,-1.8998,.6333;-.9992,-2.67,.5722;-.5579,2.8555,1.3156;-1.9639,-1.7729,-.2712;.44,-3.665,.2124;1.0482,-2.9421,.0211;.4647,3.7072,.2211;.0275,3.7885,-.6299;-2.2116,-1.1992,-1.9435;-3.0002,-.6602,-2.0291; -781.68941861 677.26506801 -1458.95448661 -2433.29777250 974.34328589 -1558.69695715 777.00753855 2.00602553 45.999893074621 45.999893074621 91.999786149242 -49.228935542387 -4.184842524394 -53.413778066781 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 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-11.5992 -11.2729 -10.8523 -10.6778 -10.6012 -10.5184 -10.2840 2.6893 3.0186 3.4956 3.9536 5.2808 5.8475 5.9554 6.0392 7.1657 7.9136 8.1727 8.3901 8.7993 8.8182 10.1179 10.6023 11.4346 12.9339 14.2294 14.9069 21.4090 22.1897 22.4890 23.0793 23.6124 23.9860 24.1786 24.8642 25.1134 25.4329 25.7720 26.2790 26.3638 26.5018 26.8000 27.5438 28.0122 28.7828 29.5512 29.8664 30.1001 30.7081 30.7724 31.2053 31.3644 31.6544 31.8805 32.1912 32.7076 33.2835 33.4807 33.7915 33.9678 34.2299 34.6160 34.8478 35.3259 36.0122 36.3317 36.8231 37.2618 37.5553 39.4988 40.3490 40.7650 41.0718 42.1416 44.9789 45.9317 46.2263 47.0151 47.2725 47.5796 47.6194 47.7416 47.7911 47.8359 48.0185 48.0924 48.2111 48.4470 48.4673 48.7139 48.8558 48.9310 49.1409 49.3432 49.5566 49.7806 51.5863 52.1984 52.7438 52.8962 53.5462 53.7845 56.1696 56.7771 60.0958 65.1820 65.6727 65.8758 67.0643 67.4401 68.2974 68.6363 69.5346 70.1222 72.5334 72.7259 73.1456 74.0083 74.2675 76.4102 80.1150 82.8619 88.4984 88.8980 89.3398 270.3356 687.4865 688.6686 689.9817 693.0615 695.0098 698.5391 890.4452 891.7183 899.6541 -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 0.736854 -0.381293 -0.378612 -0.402917 -0.813960 0.512301 0.509185 0.464770 0.430218 0.461197 -0.864194 0.435237 -0.893843 0.463322 0.464312 0.457614 -0.833971 0.454220 -0.841449 0.436747 -0.845444 0.429705 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 4.2631 9.3813 9.3786 9.4029 8.8140 0.4877 0.4908 0.5352 0.5698 0.5388 8.8642 0.5648 8.8938 0.5367 0.5357 0.5424 8.8340 0.5458 8.8414 0.5633 8.8454 0.5703 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 0.7369 -0.3813 -0.3786 -0.4029 -0.8140 0.5123 0.5092 0.4648 0.4302 0.4612 -0.8642 0.4352 -0.8938 0.4633 0.4643 0.4576 -0.8340 0.4542 -0.8414 0.4367 -0.8454 0.4297 3.6109 1.0310 1.0374 1.0077 1.8131 0.7554 0.7659 0.7923 0.7958 0.7940 1.6907 0.7922 1.6881 0.8084 0.8076 0.8138 1.7021 0.7955 1.7090 0.7912 1.6888 0.7964 3.6109 1.0310 1.0374 1.0077 1.8131 0.7554 0.7659 0.7923 0.7958 0.7940 1.6907 0.7922 1.6881 0.8084 0.8076 0.8138 1.7021 0.7955 1.7090 0.7912 1.6888 0.7964 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.9416 0.9300 0.8973 0.7432 0.4676 0.5437 0.2828 0.2148 0.7184 0.7967 0.7212 0.7909 0.6490 0.6677 0.6711 0.1403 0.1577 0.1401 0.7417 0.7909 0.7974 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 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.008222646 -781.619870662566 -9.92889 9.06863 -0.86026 -1.88358 2.30169 0.41811 4.36718 -4.65914 -0.29196 1.00005 2.54193 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:.7445,.2286,-.3868;1.2664,-.9977,-.7646;1.7409,1.1516,-.1056;-.0839,.7314,-1.4023;-.0639,.0061,.8646;-.7581,-.7974,.8209;-.4642,.8336,1.2939;1.1445,3.0351,.0787;.3546,-4.1415,-.6159;-1.4723,-.585,-2.037;-1.0112,2.1691,1.8588;-.7549,2.3323,2.7691;-1.6053,-1.8998,.6333;-.9992,-2.67,.5722;-.5579,2.8555,1.3156;-1.9639,-1.7729,-.2712;.44,-3.665,.2124;1.0482,-2.9421,.0211;.4647,3.7072,.2211;.0275,3.7885,-.6299;-2.2116,-1.1992,-1.9435;-3.0002,-.6602,-2.0291; 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 677.2650680082 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 1.986e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.032 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.7445,.2286,-.3868;1.2664,-.9977,-.7646;1.7409,1.1516,-.1056;-.0839,.7314,-1.4023;-.0639,.0061,.8646;-.7581,-.7974,.8209;-.4642,.8336,1.2939;1.1445,3.0351,.0787;.3546,-4.1415,-.6159;-1.4723,-.585,-2.037;-1.0112,2.1691,1.8588;-.7549,2.3323,2.7691;-1.6053,-1.8998,.6333;-.9992,-2.67,.5722;-.5579,2.8555,1.3156;-1.9639,-1.7729,-.2712;.44,-3.665,.2124;1.0482,-2.9421,.0211;.4647,3.7072,.2211;.0275,3.7885,-.6299;-2.2116,-1.1992,-1.9435;-3.0002,-.6602,-2.0291; -781.68941771 677.26506801 -1458.95448571 -2433.29764526 974.34315955 -1558.69690856 777.00749085 2.00602559 45.999893074500 45.999893074500 91.999786148999 -49.228933758814 -4.184842439083 -53.413776197897 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 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270.3355 687.4868 688.6692 689.9817 693.0618 695.0098 698.5399 890.4448 891.7180 899.6536 -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 0.736853 -0.381302 -0.378608 -0.402922 -0.813937 0.512297 0.509184 0.464763 0.430213 0.461199 -0.864208 0.435241 -0.893850 0.463320 0.464316 0.457617 -0.833961 0.454216 -0.841428 0.436738 -0.845450 0.429708 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 4.2631 9.3813 9.3786 9.4029 8.8139 0.4877 0.4908 0.5352 0.5698 0.5388 8.8642 0.5648 8.8938 0.5367 0.5357 0.5424 8.8340 0.5458 8.8414 0.5633 8.8455 0.5703 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 0.7369 -0.3813 -0.3786 -0.4029 -0.8139 0.5123 0.5092 0.4648 0.4302 0.4612 -0.8642 0.4352 -0.8938 0.4633 0.4643 0.4576 -0.8340 0.4542 -0.8414 0.4367 -0.8455 0.4297 3.6109 1.0310 1.0374 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