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:.7918,.4758,.4159;1.9186,.0556,1.1032;-.3288,.4133,1.2669;.9396,1.7602,-.0789;.579,-.4479,-.7584;.5754,-1.438,-.5389;-.2454,-.2084,-1.3832;.1632,2.6592,-1.7544;-2.2277,.6199,.6464;.2019,-2.0131,2.8882;-1.3667,.1939,-2.1354;-2.0936,.285,-1.4842;.5179,-2.9226,-.0877;1.2277,-3.4601,-.4462;-1.1606,1.1108,-2.4229;.6631,-2.8816,.8857;-2.983,.5568,.0482;-3.4887,-.2017,.3473;-.5433,2.7779,-2.4005;-1.169,3.3693,-1.9769;1.0016,-2.3794,2.5019;1.5503,-1.6055,2.3228; 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 678.1456992867 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 0.008 sec Total time needed 0.028 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:.7918,.4758,.4159;1.9186,.0556,1.1032;-.3288,.4133,1.2669;.9396,1.7602,-.0789;.579,-.4479,-.7584;.5754,-1.438,-.5389;-.2454,-.2084,-1.3832;.1632,2.6592,-1.7544;-2.2277,.6199,.6464;.2019,-2.0131,2.8882;-1.3667,.1939,-2.1354;-2.0936,.285,-1.4842;.5179,-2.9226,-.0877;1.2277,-3.4601,-.4462;-1.1606,1.1108,-2.4229;.6631,-2.8816,.8857;-2.983,.5568,.0482;-3.4887,-.2017,.3473;-.5433,2.7779,-2.4005;-1.169,3.3693,-1.9769;1.0016,-2.3794,2.5019;1.5503,-1.6055,2.3228; -781.68883030 678.14569929 -1459.83452958 -2434.92701921 975.09248963 -1558.68375821 776.99492791 2.00604110 46.000020791311 46.000020791311 92.000041582622 -49.226796974791 -4.184143455525 -53.410940430317 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 -681.8519 -681.7234 -681.7089 -531.2672 -531.0862 -530.9757 -530.9559 -530.7684 -530.5857 -192.4036 -35.7755 -34.4921 -34.4601 -31.6500 -31.2159 -31.0248 -30.8487 -30.7179 -30.2824 -17.8112 -17.6164 -16.9467 -16.9046 -16.7639 -16.7005 -16.3752 -16.0328 -15.3969 -15.1172 -13.8181 -13.5108 -13.1699 -12.9130 -12.8232 -12.6595 -12.5698 -12.4264 -12.1063 -11.9015 -11.6271 -11.3614 -10.9084 -10.7555 -10.6784 -10.5309 -10.2749 2.5554 2.9543 3.5203 3.8741 5.2671 5.6192 5.9581 5.9961 7.1143 7.8141 8.0963 8.4956 8.5498 8.8435 9.9389 10.5004 11.4093 12.8687 14.1034 14.8417 21.6661 22.0562 22.2816 23.0205 23.5765 23.7244 24.0048 24.8513 25.1464 25.4906 25.8162 26.1737 26.2390 26.5450 26.9602 27.5848 27.8600 28.7369 29.5427 29.8448 29.9797 30.6098 30.6822 31.0601 31.2325 31.6074 31.8647 32.0953 32.7023 33.4975 33.5561 33.6663 33.8339 34.1352 34.5350 34.9189 35.4278 36.0901 36.2782 36.8622 37.3502 37.4631 39.1800 40.3372 40.7542 41.0591 42.0535 44.9463 45.8294 46.2072 46.8344 47.3162 47.5117 47.5933 47.6805 47.7454 47.8158 47.9954 48.0301 48.1185 48.3884 48.4524 48.5880 48.7895 48.8390 48.8608 49.4111 49.5653 49.8101 51.5487 52.0419 52.6096 52.7848 53.5893 53.7662 55.4240 56.8454 60.0103 65.1484 65.4985 65.8731 66.7843 67.4814 68.1973 68.7567 69.2671 70.1056 72.2748 72.6084 72.9216 73.9077 74.2810 76.1417 80.1108 82.6857 88.3065 88.9512 89.2751 270.2846 687.3374 688.4987 690.0171 692.8336 694.9994 698.4626 890.2765 891.5985 899.5282 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 0.735661 -0.378393 -0.407530 -0.375300 -0.810359 0.508544 0.511346 0.456599 0.455598 0.437591 -0.893766 0.455946 -0.864764 0.436301 0.463854 0.463877 -0.845090 0.429870 -0.836943 0.429770 -0.835181 0.462369 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 4.2643 9.3784 9.4075 9.3753 8.8104 0.4915 0.4887 0.5434 0.5444 0.5624 8.8938 0.5441 8.8648 0.5637 0.5361 0.5361 8.8451 0.5701 8.8369 0.5702 8.8352 0.5376 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 0.7357 -0.3784 -0.4075 -0.3753 -0.8104 0.5085 0.5113 0.4566 0.4556 0.4376 -0.8938 0.4559 -0.8648 0.4363 0.4639 0.4639 -0.8451 0.4299 -0.8369 0.4298 -0.8352 0.4624 3.6117 1.0338 1.0010 1.0401 1.8183 0.7662 0.7570 0.7958 0.7998 0.7915 1.6879 0.8152 1.6904 0.7915 0.8078 0.8076 1.6867 0.7965 1.7005 0.7962 1.7160 0.7905 3.6117 1.0338 1.0010 1.0401 1.8183 0.7662 0.7570 0.7958 0.7998 0.7915 1.6879 0.8152 1.6904 0.7915 0.8078 0.8076 1.6867 0.7965 1.7005 0.7962 1.7160 0.7905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9396 0.8875 0.9456 0.7408 0.5471 0.4717 0.2121 0.2798 0.7345 0.7260 0.7887 0.6750 0.6659 0.1379 0.7902 0.6513 0.1420 0.1553 0.7972 0.7970 0.7304 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 -0.008251336 -781.619844918509 -8.87574 7.94133 -0.93441 -6.35170 5.61464 -0.73706 -5.20528 5.79120 0.58592 1.32653 3.37177 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:.7915,.4738,.417;1.9195,.054,1.1017;-.3272,.4091,1.27;.938,1.7589,-.0765;.5774,-.448,-.7579;.5733,-1.4384,-.5401;-.2461,-.2074,-1.3831;.1625,2.6596,-1.7548;-2.2292,.6198,.6475;.2035,-2.0121,2.8898;-1.3668,.1951,-2.1358;-2.0941,.2871,-1.4854;.5169,-2.9234,-.0869;1.2248,-3.4624,-.4461;-1.1602,1.1114,-2.4241;.6643,-2.8814,.8861;-2.9836,.5553,.0485;-3.4852,-.2063,.3444;-.5431,2.7795,-2.4013;-1.1668,3.3739,-1.9791;1.0033,-2.3765,2.5029;1.5505,-1.602,2.3221; 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 678.1546447923 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 1.999e-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 0.018 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:.7915,.4738,.417;1.9195,.054,1.1017;-.3272,.4091,1.27;.938,1.7589,-.0765;.5774,-.448,-.7579;.5733,-1.4384,-.5401;-.2461,-.2074,-1.3831;.1625,2.6596,-1.7548;-2.2292,.6198,.6475;.2035,-2.0121,2.8898;-1.3668,.1951,-2.1358;-2.0941,.2871,-1.4854;.5169,-2.9234,-.0869;1.2248,-3.4624,-.4461;-1.1602,1.1114,-2.4241;.6643,-2.8814,.8861;-2.9836,.5553,.0485;-3.4852,-.2063,.3444;-.5431,2.7795,-2.4013;-1.1668,3.3739,-1.9791;1.0033,-2.3765,2.5029;1.5505,-1.602,2.3221; -781.68881819 678.15464479 -1459.84346299 -2434.94472967 975.10126669 -1558.69011774 777.00129954 2.00603283 46.000021914510 46.000021914510 92.000043829021 -49.227619065876 -4.184182103268 -53.411801169144 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 -681.8472 -681.7181 -681.7105 -531.2697 -531.0773 -530.9747 -530.9568 -530.7696 -530.5915 -192.3993 -35.7751 -34.4891 -34.4598 -31.6534 -31.2130 -31.0297 -30.8522 -30.7191 -30.2887 -17.8129 -17.6213 -16.9465 -16.9069 -16.7629 -16.7054 -16.3788 -16.0353 -15.3964 -15.1168 -13.8166 -13.5090 -13.1690 -12.9119 -12.8210 -12.6601 -12.5706 -12.4259 -12.1054 -11.9020 -11.6250 -11.3610 -10.9064 -10.7561 -10.6782 -10.5332 -10.2788 2.5591 2.9591 3.5195 3.8793 5.2687 5.6267 5.9559 5.9940 7.1128 7.8162 8.0967 8.4942 8.5517 8.8423 9.9380 10.5005 11.4152 12.8757 14.1090 14.8534 21.6648 22.0596 22.2962 23.0229 23.5745 23.7285 24.0065 24.8579 25.1450 25.4894 25.8172 26.1848 26.2436 26.5492 26.9554 27.5824 27.8574 28.7364 29.5439 29.8457 29.9807 30.6103 30.6761 31.0700 31.2348 31.6118 31.8562 32.0950 32.7000 33.4986 33.5539 33.6617 33.8340 34.1340 34.5347 34.9215 35.4370 36.0919 36.2788 36.8590 37.3486 37.4720 39.1759 40.3401 40.7513 41.0519 42.0597 44.9516 45.8324 46.2245 46.8376 47.3134 47.5146 47.5924 47.6787 47.7443 47.8119 47.9930 48.0313 48.1185 48.3868 48.4502 48.5923 48.7893 48.8508 48.8631 49.4125 49.5669 49.8028 51.5528 52.0436 52.6150 52.7945 53.5833 53.7649 55.4284 56.8598 60.0287 65.1738 65.4994 65.8568 66.7988 67.4868 68.2034 68.7509 69.2700 70.1043 72.2983 72.6109 72.9279 73.9005 74.2691 76.1342 80.1189 82.7026 88.3156 88.9598 89.2837 270.2981 687.3423 688.4979 690.0036 692.8265 694.9858 698.4556 890.2862 891.6064 899.5400 -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 0.735159 -0.377959 -0.407548 -0.375527 -0.810116 0.508582 0.511429 0.456496 0.455558 0.437549 -0.893769 0.455998 -0.864835 0.436317 0.463947 0.463854 -0.844918 0.429943 -0.837005 0.429819 -0.835482 0.462508 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 4.2648 9.3780 9.4075 9.3755 8.8101 0.4914 0.4886 0.5435 0.5444 0.5625 8.8938 0.5440 8.8648 0.5637 0.5361 0.5361 8.8449 0.5701 8.8370 0.5702 8.8355 0.5375 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 0.7352 -0.3780 -0.4075 -0.3755 -0.8101 0.5086 0.5114 0.4565 0.4556 0.4375 -0.8938 0.4560 -0.8648 0.4363 0.4639 0.4639 -0.8449 0.4299 -0.8370 0.4298 -0.8355 0.4625 3.6124 1.0343 1.0009 1.0397 1.8186 0.7662 0.7569 0.7959 0.7997 0.7916 1.6879 0.8151 1.6902 0.7915 0.8077 0.8076 1.6870 0.7963 1.7003 0.7962 1.7156 0.7905 3.6124 1.0343 1.0009 1.0397 1.8186 0.7662 0.7569 0.7959 0.7997 0.7916 1.6879 0.8151 1.6902 0.7915 0.8077 0.8076 1.6870 0.7963 1.7003 0.7962 1.7156 0.7905 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9400 0.8878 0.9454 0.7410 0.5474 0.4717 0.2118 0.2798 0.7347 0.7264 0.7887 0.6751 0.6661 0.1378 0.7902 0.6515 0.1417 0.1552 0.7972 0.7969 0.7300 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 -0.008250380 -781.619854884886 -8.87520 7.94026 -0.93494 -6.33361 5.59942 -0.73419 -5.22046 5.79661 0.57615 1.32102 3.35777 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:.7909,.4704,.4183;1.9228,.0528,1.0966;-.3238,.4004,1.2759;.9319,1.7571,-.0736;.574,-.4487,-.7574;.5704,-1.4391,-.5413;-.2489,-.2069,-1.3825;.163,2.6629,-1.7531;-2.2321,.6182,.6491;.2077,-2.0101,2.8936;-1.367,.199,-2.1374;-2.0943,.2898,-1.4871;.5135,-2.9247,-.0848;1.2188,-3.467,-.444;-1.1614,1.1154,-2.4252;.6628,-2.8802,.8875;-2.985,.5508,.0488;-3.4788,-.2181,.3386;-.5394,2.7834,-2.4029;-1.1618,3.3828,-1.9861;1.0076,-2.3721,2.5049;1.5521,-1.5966,2.3208; 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 678.1094100902 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 0.008 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:.7909,.4704,.4183;1.9228,.0528,1.0966;-.3238,.4004,1.2759;.9319,1.7571,-.0736;.574,-.4487,-.7574;.5704,-1.4391,-.5413;-.2489,-.2069,-1.3825;.163,2.6629,-1.7531;-2.2321,.6182,.6491;.2077,-2.0101,2.8936;-1.367,.199,-2.1374;-2.0943,.2898,-1.4871;.5135,-2.9247,-.0848;1.2188,-3.467,-.444;-1.1614,1.1154,-2.4252;.6628,-2.8802,.8875;-2.985,.5508,.0488;-3.4788,-.2181,.3386;-.5394,2.7834,-2.4029;-1.1618,3.3828,-1.9861;1.0076,-2.3721,2.5049;1.5521,-1.5966,2.3208; -781.68879639 678.10941009 -1459.79820648 -2434.85396792 975.05576144 -1558.69179469 777.00299830 2.00603060 46.000022336829 46.000022336829 92.000044673658 -49.227873376791 -4.184144469321 -53.412017846111 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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-11.6238 -11.3599 -10.9035 -10.7568 -10.6771 -10.5350 -10.2823 2.5605 2.9629 3.5138 3.8833 5.2675 5.6306 5.9496 5.9906 7.1082 7.8163 8.0947 8.4913 8.5551 8.8405 9.9355 10.5005 11.4201 12.8859 14.1129 14.8669 21.6637 22.0676 22.3132 23.0233 23.5746 23.7283 24.0110 24.8666 25.1382 25.4877 25.8202 26.1929 26.2456 26.5498 26.9476 27.5807 27.8521 28.7383 29.5438 29.8472 29.9801 30.6101 30.6647 31.0781 31.2356 31.6201 31.8362 32.0970 32.6899 33.4981 33.5501 33.6607 33.8365 34.1351 34.5323 34.9210 35.4474 36.0935 36.2757 36.8547 37.3424 37.4808 39.1709 40.3397 40.7464 41.0477 42.0681 44.9625 45.8274 46.2351 46.8434 47.3081 47.5198 47.5922 47.6772 47.7430 47.8069 47.9930 48.0336 48.1208 48.3866 48.4471 48.5975 48.7896 48.8557 48.8654 49.4132 49.5699 49.7882 51.5592 52.0440 52.6258 52.8095 53.5758 53.7700 55.4368 56.8843 60.0465 65.1989 65.5061 65.8048 66.8166 67.4928 68.1913 68.7429 69.2691 70.1013 72.3198 72.5977 72.9171 73.8875 74.2519 76.1156 80.1180 82.7211 88.3297 88.9630 89.2867 270.3106 687.3455 688.4921 689.9841 692.8173 694.9683 698.4471 890.2949 891.6151 899.5580 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 0.734669 -0.377486 -0.407699 -0.375922 -0.809614 0.508573 0.511529 0.456440 0.455437 0.437406 -0.893607 0.455893 -0.864892 0.436349 0.463978 0.463728 -0.844324 0.429965 -0.837073 0.429725 -0.835715 0.462640 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 4.2653 9.3775 9.4077 9.3759 8.8096 0.4914 0.4885 0.5436 0.5446 0.5626 8.8936 0.5441 8.8649 0.5637 0.5360 0.5363 8.8443 0.5700 8.8371 0.5703 8.8357 0.5374 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 0.7347 -0.3775 -0.4077 -0.3759 -0.8096 0.5086 0.5115 0.4564 0.4554 0.4374 -0.8936 0.4559 -0.8649 0.4363 0.4640 0.4637 -0.8443 0.4300 -0.8371 0.4297 -0.8357 0.4626 3.6132 1.0350 1.0005 1.0391 1.8192 0.7662 0.7568 0.7959 0.7996 0.7918 1.6880 0.8151 1.6900 0.7915 0.8077 0.8078 1.6876 0.7963 1.7000 0.7962 1.7153 0.7905 3.6132 1.0350 1.0005 1.0391 1.8192 0.7662 0.7568 0.7959 0.7996 0.7918 1.6880 0.8151 1.6900 0.7915 0.8077 0.8078 1.6876 0.7963 1.7000 0.7962 1.7153 0.7905 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9404 0.8882 0.9449 0.7412 0.5479 0.4717 0.2113 0.2797 0.7348 0.7272 0.7888 0.6753 0.6663 0.1377 0.7901 0.6518 0.1415 0.1550 0.7971 0.7970 0.7297 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 -0.008248143 -781.619869363751 -8.87518 7.93671 -0.93847 -6.30421 5.57383 -0.73038 -5.23568 5.80092 0.56524 1.31669 3.34677 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:.7904,.4679,.4184;1.9244,.0503,1.0932;-.3226,.3955,1.2779;.9291,1.7556,-.0719;.572,-.4497,-.7582;.5658,-1.4399,-.5422;-.2484,-.2043,-1.3852;.1633,2.6657,-1.7524;-2.2342,.6141,.6507;.2111,-2.0062,2.8968;-1.3677,.2021,-2.1383;-2.0945,.2949,-1.4876;.5103,-2.9254,-.082;1.2144,-3.4688,-.442;-1.1595,1.1178,-2.4263;.6623,-2.8792,.8897;-2.9858,.545,.0491;-3.4761,-.2276,.336;-.5372,2.7871,-2.4042;-1.1589,3.3893,-1.9903;1.0098,-2.3697,2.5068;1.555,-1.595,2.3208; 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 678.0546391030 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 2.000e-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 0.021 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.7904,.4679,.4184;1.9244,.0503,1.0932;-.3226,.3955,1.2779;.9291,1.7556,-.0719;.572,-.4497,-.7582;.5658,-1.4399,-.5422;-.2484,-.2043,-1.3852;.1633,2.6657,-1.7524;-2.2342,.6141,.6507;.2111,-2.0062,2.8968;-1.3677,.2021,-2.1383;-2.0945,.2949,-1.4876;.5103,-2.9254,-.082;1.2144,-3.4688,-.442;-1.1595,1.1178,-2.4263;.6623,-2.8792,.8897;-2.9858,.545,.0491;-3.4761,-.2276,.336;-.5372,2.7871,-2.4042;-1.1589,3.3893,-1.9903;1.0098,-2.3697,2.5068;1.555,-1.595,2.3208; -781.68878999 678.05463910 -1459.74342909 -2434.74751497 975.00408588 -1558.69008663 777.00129664 2.00603280 46.000021131725 46.000021131725 92.000042263449 -49.227665879905 -4.184091322868 -53.411757202773 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 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-11.6235 -11.3593 -10.9005 -10.7559 -10.6749 -10.5348 -10.2850 2.5616 2.9651 3.5073 3.8857 5.2659 5.6309 5.9459 5.9870 7.1069 7.8170 8.0948 8.4916 8.5555 8.8371 9.9354 10.4973 11.4189 12.8871 14.1125 14.8666 21.6559 22.0702 22.3208 23.0261 23.5697 23.7342 24.0126 24.8726 25.1336 25.4847 25.8220 26.1937 26.2459 26.5514 26.9414 27.5763 27.8542 28.7387 29.5471 29.8532 29.9777 30.6122 30.6554 31.0836 31.2404 31.6242 31.8281 32.0950 32.6840 33.5015 33.5505 33.6582 33.8404 34.1364 34.5331 34.9213 35.4551 36.0950 36.2754 36.8524 37.3402 37.4826 39.1529 40.3351 40.7394 41.0395 42.0752 44.9659 45.8217 46.2356 46.8443 47.3062 47.5259 47.5922 47.6795 47.7443 47.8068 47.9888 48.0352 48.1224 48.3840 48.4454 48.6044 48.7857 48.8518 48.8642 49.4140 49.5692 49.7837 51.5630 52.0406 52.6308 52.8137 53.5787 53.7725 55.4375 56.8972 60.0446 65.2054 65.5038 65.7760 66.8223 67.4919 68.1904 68.7366 69.2703 70.1044 72.3221 72.5936 72.9031 73.8921 74.2391 76.1043 80.1149 82.7191 88.3340 88.9604 89.2815 270.3095 687.3449 688.4844 689.9715 692.8175 694.9644 698.4373 890.2966 891.6149 899.5625 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 0.734665 -0.377523 -0.407692 -0.376043 -0.809641 0.508674 0.511597 0.456308 0.455416 0.437371 -0.893659 0.456048 -0.864948 0.436277 0.463939 0.463728 -0.844075 0.430042 -0.837070 0.429729 -0.835778 0.462635 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 4.2653 9.3775 9.4077 9.3760 8.8096 0.4913 0.4884 0.5437 0.5446 0.5626 8.8937 0.5440 8.8649 0.5637 0.5361 0.5363 8.8441 0.5700 8.8371 0.5703 8.8358 0.5374 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 0.7347 -0.3775 -0.4077 -0.3760 -0.8096 0.5087 0.5116 0.4563 0.4554 0.4374 -0.8937 0.4560 -0.8649 0.4363 0.4639 0.4637 -0.8441 0.4300 -0.8371 0.4297 -0.8358 0.4626 3.6133 1.0350 1.0004 1.0389 1.8192 0.7661 0.7568 0.7959 0.7995 0.7918 1.6880 0.8150 1.6898 0.7915 0.8077 0.8078 1.6880 0.7962 1.6998 0.7962 1.7153 0.7905 3.6133 1.0350 1.0004 1.0389 1.8192 0.7661 0.7568 0.7959 0.7995 0.7918 1.6880 0.8150 1.6898 0.7915 0.8077 0.8078 1.6880 0.7962 1.6998 0.7962 1.7153 0.7905 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.9403 0.8885 0.9448 0.7411 0.5482 0.4716 0.2109 0.2797 0.7350 0.7276 0.7888 0.6751 0.6666 0.1377 0.7902 0.6519 0.1412 0.1549 0.7971 0.7970 0.7296 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 -0.008246128 -781.619881597981 -8.87037 7.93369 -0.93668 -6.27804 5.55611 -0.72193 -5.24015 5.79937 0.55922 1.30816 3.32507 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:.7896,.4643,.417;1.9276,.0472,1.0861;-.3199,.388,1.2804;.924,1.7533,-.0709;.5686,-.4519,-.7604;.5595,-1.4414,-.543;-.2504,-.2029,-1.3877;.1644,2.6717,-1.7503;-2.2367,.6044,.6529;.2174,-1.9988,2.9018;-1.3682,.2093,-2.1404;-2.0948,.3005,-1.489;.5039,-2.9262,-.0763;1.2066,-3.4708,-.4372;-1.1584,1.1254,-2.426;.66,-2.8774,.8947;-2.9866,.5347,.0492;-3.4714,-.244,.3296;-.5326,2.7939,-2.4058;-1.1536,3.4007,-1.9976;1.0136,-2.3665,2.5105;1.5606,-1.594,2.321; 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 677.9842877280 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 0.018 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:.7896,.4643,.417;1.9276,.0472,1.0861;-.3199,.388,1.2804;.924,1.7533,-.0709;.5686,-.4519,-.7604;.5595,-1.4414,-.543;-.2504,-.2029,-1.3877;.1644,2.6717,-1.7503;-2.2367,.6044,.6529;.2174,-1.9988,2.9018;-1.3682,.2093,-2.1404;-2.0948,.3005,-1.489;.5039,-2.9262,-.0763;1.2066,-3.4708,-.4372;-1.1584,1.1254,-2.426;.66,-2.8774,.8947;-2.9866,.5347,.0492;-3.4714,-.244,.3296;-.5326,2.7939,-2.4058;-1.1536,3.4007,-1.9976;1.0136,-2.3665,2.5105;1.5606,-1.594,2.321; -781.68878093 677.98428773 -1459.67306866 -2434.60999921 974.93693055 -1558.68855081 776.99976988 2.00603477 46.000016892979 46.000016892979 92.000033785957 -49.227433745450 -4.184029390375 -53.411463135826 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 -681.8434 -681.7171 -681.7064 -531.2745 -531.0548 -530.9679 -530.9670 -530.7721 -530.5970 -192.3959 -35.7721 -34.4857 -34.4572 -31.6565 -31.1973 -31.0333 -30.8520 -30.7126 -30.2961 -17.8096 -17.6369 -16.9328 -16.8983 -16.7469 -16.7143 -16.3860 -16.0345 -15.3939 -15.1156 -13.8072 -13.5038 -13.1635 -12.9103 -12.8156 -12.6596 -12.5684 -12.4231 -12.1049 -11.9032 -11.6235 -11.3598 -10.8982 -10.7559 -10.6732 -10.5343 -10.2864 2.5628 2.9688 3.4996 3.8885 5.2645 5.6270 5.9432 5.9842 7.1042 7.8172 8.0946 8.4941 8.5551 8.8367 9.9357 10.4905 11.4149 12.8902 14.1063 14.8648 21.6495 22.0796 22.3240 23.0295 23.5631 23.7373 24.0155 24.8819 25.1237 25.4835 25.8259 26.1958 26.2467 26.5533 26.9359 27.5734 27.8565 28.7393 29.5512 29.8580 29.9746 30.6137 30.6478 31.0859 31.2477 31.6288 31.8149 32.0920 32.6746 33.5048 33.5508 33.6590 33.8507 34.1431 34.5325 34.9183 35.4635 36.1010 36.2734 36.8525 37.3384 37.4847 39.1326 40.3286 40.7315 41.0337 42.0741 44.9645 45.8162 46.2306 46.8453 47.3027 47.5342 47.5913 47.6798 47.7412 47.8055 47.9889 48.0356 48.1248 48.3823 48.4415 48.6100 48.7831 48.8463 48.8615 49.4135 49.5706 49.7769 51.5640 52.0356 52.6378 52.8135 53.5840 53.7839 55.4354 56.9135 60.0358 65.2042 65.5081 65.7440 66.8233 67.4971 68.1900 68.7340 69.2739 70.1146 72.3183 72.5864 72.8891 73.9022 74.2354 76.0848 80.0975 82.7167 88.3401 88.9578 89.2708 270.3033 687.3415 688.4732 689.9626 692.8206 694.9628 698.4305 890.2971 891.6149 899.5679 -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 0.734703 -0.377779 -0.407720 -0.375991 -0.809620 0.508706 0.511670 0.456255 0.455342 0.437374 -0.893830 0.456147 -0.865007 0.436180 0.463940 0.463701 -0.843671 0.430097 -0.837036 0.429692 -0.835687 0.462534 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 4.2653 9.3778 9.4077 9.3760 8.8096 0.4913 0.4883 0.5437 0.5447 0.5626 8.8938 0.5439 8.8650 0.5638 0.5361 0.5363 8.8437 0.5699 8.8370 0.5703 8.8357 0.5375 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 0.7347 -0.3778 -0.4077 -0.3760 -0.8096 0.5087 0.5117 0.4563 0.4553 0.4374 -0.8938 0.4561 -0.8650 0.4362 0.4639 0.4637 -0.8437 0.4301 -0.8370 0.4297 -0.8357 0.4625 3.6133 1.0347 1.0003 1.0390 1.8193 0.7660 0.7568 0.7959 0.7994 0.7919 1.6878 0.8149 1.6896 0.7916 0.8078 0.8078 1.6884 0.7961 1.6997 0.7963 1.7154 0.7905 3.6133 1.0347 1.0003 1.0390 1.8193 0.7660 0.7568 0.7959 0.7994 0.7919 1.6878 0.8149 1.6896 0.7916 0.8078 0.8078 1.6884 0.7961 1.6997 0.7963 1.7154 0.7905 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9401 0.8888 0.9450 0.7408 0.5487 0.4716 0.2105 0.2796 0.7351 0.7281 0.7887 0.6749 0.6665 0.1377 0.7903 0.6520 0.1412 0.1548 0.7970 0.7971 0.7298 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 -0.008243640 -781.619895654029 -8.86616 7.93002 -0.93614 -6.24248 5.53038 -0.71210 -5.23357 5.78753 0.55397 1.30013 3.30466 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:.7895,.461,.4142;1.9298,.0429,1.0795;-.3179,.3823,1.2799;.922,1.7504,-.0721;.5663,-.4544,-.7642;.5528,-1.4431,-.5437;-.2518,-.2015,-1.391;.1663,2.679,-1.7482;-2.2377,.5908,.6534;.2242,-1.9907,2.9053;-1.3682,.2179,-2.1421;-2.0947,.3048,-1.4899;.4959,-2.9261,-.0698;1.1994,-3.471,-.4289;-1.1589,1.1351,-2.4246;.6523,-2.8742,.9011;-2.987,.5223,.0489;-3.4679,-.261,.3229;-.5287,2.8008,-2.4058;-1.1489,3.4114,-2.0021;1.0183,-2.3636,2.5143;1.5678,-1.5936,2.3217; 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 678.0066941597 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 2.004e-02 Time for diagonalization 0.012 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.010 sec Total time needed 0.023 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:.7895,.461,.4142;1.9298,.0429,1.0795;-.3179,.3823,1.2799;.922,1.7504,-.0721;.5663,-.4544,-.7642;.5528,-1.4431,-.5437;-.2518,-.2015,-1.391;.1663,2.679,-1.7482;-2.2377,.5908,.6534;.2242,-1.9907,2.9053;-1.3682,.2179,-2.1421;-2.0947,.3048,-1.4899;.4959,-2.9261,-.0698;1.1994,-3.471,-.4289;-1.1589,1.1351,-2.4246;.6523,-2.8742,.9011;-2.987,.5223,.0489;-3.4679,-.261,.3229;-.5287,2.8008,-2.4058;-1.1489,3.4114,-2.0021;1.0183,-2.3636,2.5143;1.5678,-1.5936,2.3217; -781.68881780 678.00669416 -1459.69551196 -2434.65681329 974.96130134 -1558.68806863 776.99925083 2.00603548 46.000010344789 46.000010344789 92.000020689578 -49.227358691457 -4.184034648598 -53.411393340055 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 -681.8454 -681.7198 -681.7034 -531.2740 -531.0541 -530.9692 -530.9644 -530.7734 -530.5904 -192.3957 -35.7729 -34.4883 -34.4569 -31.6527 -31.1955 -31.0345 -30.8536 -30.7105 -30.2909 -17.8028 -17.6375 -16.9252 -16.8986 -16.7440 -16.7176 -16.3878 -16.0322 -15.3942 -15.1162 -13.8066 -13.5049 -13.1633 -12.9112 -12.8152 -12.6608 -12.5667 -12.4226 -12.1039 -11.9025 -11.6245 -11.3605 -10.8967 -10.7547 -10.6703 -10.5337 -10.2841 2.5647 2.9730 3.4937 3.8918 5.2657 5.6242 5.9459 5.9837 7.1039 7.8151 8.0920 8.5033 8.5565 8.8436 9.9381 10.4849 11.4095 12.8948 14.0987 14.8624 21.6463 22.0850 22.3162 23.0345 23.5563 23.7390 24.0152 24.8910 25.1142 25.4838 25.8280 26.1940 26.2462 26.5555 26.9323 27.5695 27.8624 28.7427 29.5539 29.8626 29.9742 30.6157 30.6463 31.0853 31.2579 31.6318 31.8099 32.0874 32.6715 33.5073 33.5518 33.6613 33.8702 34.1526 34.5300 34.9127 35.4694 36.1104 36.2724 36.8561 37.3373 37.4867 39.1131 40.3234 40.7341 41.0313 42.0725 44.9651 45.8070 46.2221 46.8462 47.3044 47.5395 47.5942 47.6808 47.7381 47.8058 47.9941 48.0341 48.1271 48.3842 48.4401 48.6148 48.7866 48.8413 48.8546 49.4122 49.5714 49.7778 51.5593 52.0314 52.6450 52.8125 53.5971 53.7982 55.4290 56.9262 60.0225 65.2010 65.5100 65.7402 66.8253 67.5132 68.1680 68.7438 69.2855 70.1375 72.3197 72.5824 72.8819 73.9172 74.2534 76.0676 80.0785 82.7153 88.3504 88.9575 89.2674 270.3019 687.3405 688.4671 689.9646 692.8270 694.9696 698.4302 890.2978 891.6168 899.5762 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 0.734532 -0.378044 -0.407700 -0.375637 -0.809701 0.508729 0.511763 0.456267 0.455282 0.437313 -0.894201 0.456223 -0.865058 0.436161 0.464021 0.463627 -0.843459 0.430145 -0.836896 0.429671 -0.835487 0.462447 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 4.2655 9.3780 9.4077 9.3756 8.8097 0.4913 0.4882 0.5437 0.5447 0.5627 8.8942 0.5438 8.8651 0.5638 0.5360 0.5364 8.8435 0.5699 8.8369 0.5703 8.8355 0.5376 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 0.7345 -0.3780 -0.4077 -0.3756 -0.8097 0.5087 0.5118 0.4563 0.4553 0.4373 -0.8942 0.4562 -0.8651 0.4362 0.4640 0.4636 -0.8435 0.4301 -0.8369 0.4297 -0.8355 0.4624 3.6136 1.0343 1.0003 1.0395 1.8194 0.7659 0.7567 0.7959 0.7994 0.7920 1.6872 0.8147 1.6896 0.7916 0.8077 0.8080 1.6887 0.7961 1.6999 0.7963 1.7158 0.7905 3.6136 1.0343 1.0003 1.0395 1.8194 0.7659 0.7567 0.7959 0.7994 0.7920 1.6872 0.8147 1.6896 0.7916 0.8077 0.8080 1.6887 0.7961 1.6999 0.7963 1.7158 0.7905 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.9399 0.8888 0.9457 0.7404 0.5490 0.4717 0.2102 0.2795 0.7352 0.7283 0.7887 0.6747 0.6663 0.1378 0.7903 0.6519 0.1414 0.1550 0.7970 0.7971 0.7300 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 -0.008243475 -781.619908031566 -8.86881 7.93203 -0.93678 -6.20633 5.50581 -0.70051 -5.21229 5.76563 0.55334 1.29400 3.28910 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:.7902,.4593,.4114;1.9313,.041,1.0753;-.3161,.3795,1.2783;.9223,1.7486,-.0743;.5656,-.4559,-.7671;.5495,-1.4443,-.5438;-.2528,-.2013,-1.3928;.1669,2.6828,-1.7469;-2.2372,.5811,.6531;.2275,-1.9831,2.9086;-1.3677,.2232,-2.1431;-2.0944,.3069,-1.4908;.4888,-2.9252,-.0645;1.1906,-3.4711,-.4256;-1.1583,1.1414,-2.4225;.6513,-2.8707,.9055;-2.9868,.5134,.0487;-3.4647,-.2737,.3173;-.5275,2.8055,-2.4048;-1.1463,3.4182,-2.0024;1.0191,-2.3615,2.5179;1.5716,-1.5946,2.3211; 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 678.0610560948 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 2.004e-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:.7902,.4593,.4114;1.9313,.041,1.0753;-.3161,.3795,1.2783;.9223,1.7486,-.0743;.5656,-.4559,-.7671;.5495,-1.4443,-.5438;-.2528,-.2013,-1.3928;.1669,2.6828,-1.7469;-2.2372,.5811,.6531;.2275,-1.9831,2.9086;-1.3677,.2232,-2.1431;-2.0944,.3069,-1.4908;.4888,-2.9252,-.0645;1.1906,-3.4711,-.4256;-1.1583,1.1414,-2.4225;.6513,-2.8707,.9055;-2.9868,.5134,.0487;-3.4647,-.2737,.3173;-.5275,2.8055,-2.4048;-1.1463,3.4182,-2.0024;1.0191,-2.3615,2.5179;1.5716,-1.5946,2.3211; -781.68884996 678.06105609 -1459.74990605 -2434.76336589 975.01345983 -1558.68819590 776.99934594 2.00603540 46.000006109993 46.000006109993 92.000012219985 -49.227311239492 -4.184057483079 -53.411368722571 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 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-11.9032 -11.6261 -11.3623 -10.8958 -10.7546 -10.6726 -10.5339 -10.2838 2.5647 2.9746 3.4906 3.8907 5.2659 5.6194 5.9486 5.9849 7.1034 7.8152 8.0921 8.5100 8.5557 8.8496 9.9388 10.4807 11.4071 12.8962 14.0931 14.8623 21.6409 22.0892 22.3163 23.0373 23.5495 23.7399 24.0159 24.8948 25.1090 25.4825 25.8320 26.1880 26.2459 26.5540 26.9300 27.5684 27.8628 28.7398 29.5541 29.8644 29.9725 30.6193 30.6476 31.0839 31.2647 31.6322 31.8058 32.0817 32.6696 33.5070 33.5520 33.6643 33.8761 34.1582 34.5297 34.9108 35.4742 36.1134 36.2747 36.8607 37.3371 37.4864 39.1004 40.3215 40.7301 41.0324 42.0676 44.9630 45.8029 46.2218 46.8457 47.3045 47.5431 47.5972 47.6783 47.7333 47.8055 47.9967 48.0320 48.1298 48.3816 48.4385 48.6181 48.7894 48.8422 48.8545 49.4128 49.5732 49.7785 51.5536 52.0290 52.6491 52.8073 53.6076 53.8068 55.4231 56.9358 60.0178 65.1946 65.5156 65.7404 66.8254 67.5283 68.1825 68.7500 69.2928 70.1546 72.3098 72.5843 72.8787 73.9296 74.2666 76.0537 80.0643 82.7189 88.3558 88.9603 89.2682 270.3037 687.3372 688.4651 689.9714 692.8467 694.9816 698.4334 890.2974 891.6197 899.5817 -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 0.734288 -0.378065 -0.407747 -0.375350 -0.809703 0.508579 0.511796 0.456306 0.455265 0.437451 -0.894451 0.456240 -0.865018 0.436066 0.464092 0.463593 -0.843402 0.430182 -0.836830 0.429695 -0.835303 0.462314 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 4.2657 9.3781 9.4077 9.3753 8.8097 0.4914 0.4882 0.5437 0.5447 0.5625 8.8945 0.5438 8.8650 0.5639 0.5359 0.5364 8.8434 0.5698 8.8368 0.5703 8.8353 0.5377 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 0.7343 -0.3781 -0.4077 -0.3753 -0.8097 0.5086 0.5118 0.4563 0.4553 0.4375 -0.8945 0.4562 -0.8650 0.4361 0.4641 0.4636 -0.8434 0.4302 -0.8368 0.4297 -0.8353 0.4623 3.6139 1.0343 1.0003 1.0399 1.8195 0.7660 0.7567 0.7958 0.7994 0.7919 1.6868 0.8147 1.6896 0.7916 0.8078 0.8080 1.6888 0.7961 1.7000 0.7963 1.7162 0.7906 3.6139 1.0343 1.0003 1.0399 1.8195 0.7660 0.7567 0.7958 0.7994 0.7919 1.6868 0.8147 1.6896 0.7916 0.8078 0.8080 1.6888 0.7961 1.7000 0.7963 1.7162 0.7906 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.9400 0.8886 0.9461 0.7404 0.5490 0.4717 0.2103 0.2794 0.7352 0.7283 0.7886 0.6745 0.6660 0.1379 0.7904 0.6517 0.1416 0.1554 0.7969 0.7971 0.7303 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 -0.008244807 -781.619909422312 -8.87185 7.94027 -0.93158 -6.19001 5.49340 -0.69661 -5.19462 5.74483 0.55021 1.28680 3.27078 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:.7902,.4593,.4114;1.9313,.041,1.0753;-.3161,.3795,1.2783;.9223,1.7486,-.0743;.5656,-.4559,-.7671;.5495,-1.4443,-.5438;-.2528,-.2013,-1.3928;.1669,2.6828,-1.7469;-2.2372,.5811,.6531;.2275,-1.9831,2.9086;-1.3677,.2232,-2.1431;-2.0944,.3069,-1.4908;.4888,-2.9252,-.0645;1.1906,-3.4711,-.4256;-1.1583,1.1414,-2.4225;.6513,-2.8707,.9055;-2.9868,.5134,.0487;-3.4647,-.2737,.3173;-.5275,2.8055,-2.4048;-1.1463,3.4182,-2.0024;1.0191,-2.3615,2.5179;1.5716,-1.5946,2.3211; 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 678.0610560948 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 2.004e-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 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