Orca 5.0.4 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 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0471,-1.8417,.6034;.417,-.9003,-.4075;.1581,-3.1141,.0972;.9047,-1.6834,1.7079;-1.3279,-1.4936,.9841;-1.6068,-2.0202,1.7382;-.7839,1.6405,1.5466;3.3171,-.0208,-1.4884;-1.5823,1.2591,1.131;-1.4756,1.6339,-.2735;-1.6006,-.1375,-2.6798;-2.2765,-.6739,-2.1886;-1.4974,.2862,1.1994;-.8049,-.6768,-2.6539;2.708,.4044,-.882;1.9494,-.1963,-.7752;1.1084,2.7353,-.9907;1.1139,2.8615,-.0237;1.7659,2.0355,-1.1445;.8538,2.4268,1.7969;1.5526,1.732,1.9525;.9608,3.0876,2.4838;-3.1897,-1.5161,-1.0772;-2.5742,-1.6312,-.327;-3.9364,-1.0218,-.7341;-1.28,1.9172,-1.2611;-.3124,2.2583,-1.2657;-1.3891,1.0958,-1.8798;2.6666,.554,2.0088;3.0117,.5176,1.1048;2.176,-.2739,2.1051; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1105.7487387826 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 2.059e-02 Time for diagonalization 0.014 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.027 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 4 211.8008096 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-11.8245 -11.2719 -11.0763 -11.0492 -10.7838 -10.7282 -10.5709 -10.5276 -10.3986 -10.3097 -10.1988 2.1028 2.9238 3.2449 3.8275 4.2533 4.7981 4.9472 5.6186 6.4314 6.9154 7.0024 7.2147 7.6985 7.8489 8.3877 8.5735 9.0791 9.2963 9.6649 9.7418 10.0538 10.8268 12.5345 13.1414 13.8222 15.1842 20.1027 20.7747 22.0420 22.6372 22.8368 23.1346 23.5989 23.6692 23.8214 23.9921 24.4012 24.6480 24.9563 25.2741 25.4333 25.6862 25.9724 26.2630 26.5450 27.0211 27.2403 27.3919 27.9169 28.3681 28.7120 28.8201 29.2827 29.4470 29.7247 30.5890 30.7477 30.9071 31.2888 31.5898 31.7621 32.0458 32.2256 32.2924 32.7946 33.0861 33.5397 33.5712 33.7080 34.2244 34.6053 34.7351 35.1655 35.3900 35.6880 36.0396 36.6437 36.9426 37.3336 37.5987 37.8389 37.9945 38.2569 39.2433 40.0194 40.5964 41.6247 41.9621 45.5365 45.7806 46.3700 46.6848 46.7335 47.1327 47.4489 47.4852 47.6057 47.7158 47.7963 47.8071 47.8977 47.9348 47.9568 48.0731 48.2484 48.2696 48.3597 48.4189 48.4790 48.6891 48.9617 49.1383 49.2352 49.2789 49.4814 49.9398 50.2542 50.5363 50.8694 51.4767 51.9413 52.2952 52.8748 53.1454 53.2124 53.5618 54.0826 54.3878 56.2960 56.4902 62.2369 65.7715 66.6779 67.2013 67.4260 67.6778 68.0379 68.2377 68.9667 69.2409 70.0501 71.4151 72.2840 73.0630 73.4919 73.5383 73.9841 74.0004 74.6985 74.9412 75.7178 77.9081 79.0427 83.7294 87.8066 88.9281 89.5155 270.5681 687.3165 689.2904 691.2899 691.5893 693.6096 694.5793 695.0329 695.4628 698.1913 890.0840 891.5044 899.3162 -0.0000000 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 0.722830 -0.433705 -0.356260 -0.401290 -0.761963 0.445928 0.459721 0.439453 -0.904714 0.488734 -0.868569 0.471923 0.474876 0.441102 -0.875533 0.472226 -0.885029 0.452795 0.454275 -0.889153 0.467975 0.435507 -0.862886 0.468932 0.425511 -0.899354 0.489939 0.494097 -0.873100 0.445398 0.460333 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 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 4.2772 9.4337 9.3563 9.4013 8.7620 0.5541 0.5403 0.5605 8.9047 0.5113 8.8686 0.5281 0.5251 0.5589 8.8755 0.5278 8.8850 0.5472 0.5457 8.8892 0.5320 0.5645 8.8629 0.5311 0.5745 8.8994 0.5101 0.5059 8.8731 0.5546 0.5397 5.0000 9.0000 9.0000 9.0000 8.0000 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 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7228 -0.4337 -0.3563 -0.4013 -0.7620 0.4459 0.4597 0.4395 -0.9047 0.4887 -0.8686 0.4719 0.4749 0.4411 -0.8755 0.4722 -0.8850 0.4528 0.4543 -0.8892 0.4680 0.4355 -0.8629 0.4689 0.4255 -0.8994 0.4899 0.4941 -0.8731 0.4454 0.4603 3.6195 0.9679 1.0621 1.0115 1.8840 0.7792 0.8096 0.7904 1.6690 0.7873 1.6998 0.8028 0.7965 0.7942 1.6836 0.7934 1.6837 0.8132 0.8110 1.6768 0.8071 0.7927 1.6763 0.7974 0.8003 1.6721 0.7889 0.7844 1.6878 0.8127 0.8000 3.6195 0.9679 1.0621 1.0115 1.8840 0.7792 0.8096 0.7904 1.6690 0.7873 1.6998 0.8028 0.7965 0.7942 1.6836 0.7934 1.6837 0.8132 0.8110 1.6768 0.8071 0.7927 1.6763 0.7974 0.8003 1.6721 0.7889 0.7844 1.6878 0.8127 0.8000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7883 1.0324 0.8948 0.8176 0.1136 0.7713 0.1281 0.1228 0.6823 0.1244 0.7881 0.2618 0.6608 0.5216 0.6305 0.7776 0.2470 0.1723 0.6688 0.1064 0.6970 0.7042 0.2345 0.1153 0.6090 0.7899 0.1958 0.6692 0.7992 0.5523 0.5325 0.7276 0.7184 0 1 0 2 0 3 0 4 1 15 4 5 4 12 4 23 6 8 6 19 7 14 8 9 8 12 9 25 10 11 10 13 10 27 11 22 14 15 14 18 16 17 16 18 16 26 17 19 19 20 19 21 20 28 22 23 22 24 25 26 25 27 28 29 28 30 -0.013682680 -1010.463010140844 -2.27914 2.55799 0.27884 17.85609 -17.02029 0.83580 -3.34359 3.75544 0.41185 0.97259 2.47213 Orca 5.0.4 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 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0468,-1.8418,.6037;.4169,-.9005,-.4071;.1587,-3.114,.0977;.9042,-1.6828,1.708;-1.3282,-1.4937,.984;-1.6069,-2.02,1.7384;-.7827,1.6388,1.5467;3.3169,-.0208,-1.4894;-1.582,1.2594,1.1311;-1.476,1.6358,-.2733;-1.6014,-.1375,-2.6798;-2.2765,-.6749,-2.1887;-1.4995,.2862,1.1991;-.8055,-.6765,-2.6549;2.7082,.4044,-.8824;1.9499,-.1965,-.7748;1.1084,2.7353,-.9905;1.1151,2.8617,-.0236;1.7652,2.0349,-1.145;.8542,2.4273,1.7965;1.5513,1.731,1.9529;.9612,3.0875,2.4839;-3.1903,-1.5166,-1.0776;-2.5742,-1.6311,-.3277;-3.9373,-1.023,-.7342;-1.28,1.9171,-1.2613;-.3136,2.2619,-1.2656;-1.385,1.0938,-1.8779;2.667,.5544,2.0088;3.012,.5178,1.1048;2.1764,-.2736,2.1054; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1105.7137036779 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 2.059e-02 Time for diagonalization 0.014 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 0.025 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 4 211.8008096 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12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0467,-1.8417,.6038;.4168,-.9005,-.407;.1587,-3.114,.098;.9038,-1.6826,1.7083;-1.3285,-1.4937,.984;-1.6072,-2.02,1.7384;-.7829,1.639,1.5467;3.3168,-.0206,-1.4897;-1.5821,1.2594,1.1311;-1.4757,1.635,-.2734;-1.601,-.1374,-2.6795;-2.2764,-.6747,-2.1886;-1.4993,.2863,1.1993;-.8049,-.6762,-2.6537;2.7082,.4045,-.8826;1.9499,-.1963,-.775;1.1085,2.7356,-.9904;1.1149,2.8617,-.0234;1.7658,2.0357,-1.1449;.8541,2.4269,1.7968;1.5527,1.7319,1.9524;.961,3.0875,2.4838;-3.1902,-1.5169,-1.0779;-2.5745,-1.6314,-.3277;-3.9376,-1.0237,-.7348;-1.2798,1.9175,-1.2611;-.3123,2.2592,-1.2657;-1.3881,1.0956,-1.879;2.6672,.5541,2.0089;3.0123,.5176,1.1049;2.1764,-.2738,2.1053; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1105.7059037538 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 2.059e-02 Time for diagonalization 0.014 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 0.025 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 4 211.8008096 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15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H O H O H H H O H O H H O H H O H H O H H O H H 1 2 2 2 3 4 4 4 3 4 3 4 4 4 3 4 3 4 4 3 4 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;26;9;15;11;17;20;23;29/E:(2,3,4);;;;;;;;/CRV:1.4;1.3;;;;;;;/rA:31nB4FFFOHHHOHOHHHOHOHHOHHOHHO3HHOHH/rB:s1;s1;s1;s1;s5;;;s7;;;s11;s9;s11;s8;s15;;s17;s17;;s20;s20;;s23;s23;s10;s26;s26;;s29;s29;/rC:.0467,-1.8417,.6038;.4168,-.9005,-.407;.1587,-3.114,.098;.9038,-1.6826,1.7083;-1.3285,-1.4937,.984;-1.6072,-2.02,1.7384;-.7829,1.639,1.5467;3.3168,-.0206,-1.4897;-1.5821,1.2594,1.1311;-1.4757,1.635,-.2734;-1.601,-.1374,-2.6795;-2.2764,-.6747,-2.1886;-1.4993,.2863,1.1993;-.8049,-.6762,-2.6537;2.7082,.4045,-.8826;1.9499,-.1963,-.775;1.1085,2.7356,-.9904;1.1149,2.8617,-.0234;1.7658,2.0357,-1.1449;.8541,2.4269,1.7968;1.5527,1.7319,1.9524;.961,3.0875,2.4838;-3.1902,-1.5169,-1.0779;-2.5745,-1.6314,-.3277;-3.9376,-1.0237,-.7348;-1.2798,1.9175,-1.2611;-.3123,2.2592,-1.2657;-1.3881,1.0956,-1.879;2.6672,.5541,2.0089;3.0123,.5176,1.1049;2.1764,-.2738,2.1053; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1105.7059037538 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 2.059e-02 Time for diagonalization 0.019 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 0.029 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 4 211.8008096 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