Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.1298,-2.2425,-.3156;1.0457,-1.9469,-.4052;-.1658,-1.9542,.5575;.5387,1.4312,.4083;3.3419,-1.2233,-1.2054;-4.0647,-2.0287,.5347;3.6071,2.969,1.6723;4.0396,3.6742,1.1832;-.5148,1.4251,.4656;-.8413,.6487,1.0189;3.3804,3.3403,2.5286;-.9212,1.3602,-.4798;2.8992,-1.2095,-.3515;3.4721,-1.6978,.2474;1.9313,1.4142,.2713;2.3687,.5608,.1334;-3.4509,-1.3217,.325;-3.0875,-1.5058,-.5602;-1.3448,-.6867,1.7128;-1.4788,-.6637,2.664;-2.2123,-.9517,1.2942;-1.829,-1.5292,-1.9102;-1.0345,-1.8588,-1.4108;-1.9203,-2.0714,-2.6979;-1.4578,1.1439,-1.8451;-2.2448,1.6432,-2.079;-1.6406,.1945,-2.0227;2.5162,1.994,.8079; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 590.1962662847 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 2.249e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.103 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.1298,-2.2425,-.3156;1.0457,-1.9469,-.4052;-.1658,-1.9542,.5575;.5387,1.4312,.4083;3.3419,-1.2233,-1.2054;-4.0647,-2.0287,.5347;3.6071,2.969,1.6723;4.0396,3.6742,1.1832;-.5148,1.4251,.4656;-.8413,.6487,1.0189;3.3804,3.3403,2.5286;-.9212,1.3602,-.4798;2.8992,-1.2095,-.3515;3.4721,-1.6978,.2474;1.9313,1.4142,.2713;2.3687,.5608,.1334;-3.4509,-1.3217,.325;-3.0875,-1.5058,-.5602;-1.3448,-.6867,1.7128;-1.4788,-.6637,2.664;-2.2123,-.9517,1.2942;-1.829,-1.5292,-1.9102;-1.0345,-1.8588,-1.4108;-1.9203,-2.0714,-2.6979;-1.4578,1.1439,-1.8451;-2.2448,1.6432,-2.079;-1.6406,.1945,-2.0227;2.5162,1.994,.8079; -686.92691860 590.19626628 -1277.12318488 -2110.55357649 833.43039161 -1369.66534985 682.73843126 2.00613483 44.999941382213 44.999941382213 89.999882764426 -45.145015911230 -4.023085832667 -49.168101743897 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-19.8962 -19.8184 -19.7199 -19.5082 -19.3235 -17.2067 -16.9675 -16.5852 -16.2274 -15.7882 -15.4122 -15.3280 -14.9977 -14.7049 -14.4279 -13.9896 -13.7716 -13.7656 -13.7588 -13.5365 -13.3976 -13.3233 -0.9586 -0.3518 0.0927 0.6262 1.0818 1.4079 1.8247 2.1645 2.4226 2.5016 3.8024 4.2770 4.4578 5.0251 5.7617 6.0438 6.1790 6.7469 7.6193 17.4060 18.2211 18.5694 18.9235 19.5417 19.8378 20.0451 20.0847 20.4194 20.5372 21.2583 21.6339 22.0333 22.4281 22.6793 22.9487 22.9780 23.1753 23.5130 23.6440 24.1920 24.2860 24.5019 24.7470 24.9958 25.3490 26.1361 26.8999 27.2906 27.6314 27.8201 28.0224 28.3818 28.5738 28.7612 29.3611 29.7237 30.2439 30.6104 31.4893 31.8604 32.7075 33.1167 33.6772 35.1510 35.2753 42.5762 43.2733 43.5995 43.6441 44.1087 44.1919 44.6209 44.7306 44.7658 44.7757 44.9154 44.9571 45.0047 45.0278 45.1223 45.1530 45.2753 45.3027 45.3371 45.4585 45.6378 45.7728 45.8682 46.6975 46.9806 47.4449 48.3227 48.8893 49.1072 49.5088 49.9190 50.2996 50.4520 50.7694 51.2960 60.9498 61.9393 64.0076 64.6185 65.4049 66.3802 66.7401 67.2706 68.3205 69.0830 69.1287 69.6700 70.1037 70.5713 72.2779 72.3979 72.5940 75.0493 77.2672 682.7815 684.1765 685.4524 686.6229 689.1183 691.3680 691.5739 692.2233 694.8942 1.0000000 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H -0.878713 0.448963 0.446259 0.512917 0.460448 0.446353 -0.825908 0.452203 -0.896549 0.491723 0.450664 0.501150 -0.826361 0.459654 -0.920316 0.460446 -0.865009 0.460479 -0.891396 0.453472 0.479918 -0.889002 0.477226 0.452060 -0.869090 0.453091 0.473575 0.481744 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 8.8787 0.5510 0.5537 0.4871 0.5396 0.5536 8.8259 0.5478 8.8965 0.5083 0.5493 0.4988 8.8264 0.5403 8.9203 0.5396 8.8650 0.5395 8.8914 0.5465 0.5201 8.8890 0.5228 0.5479 8.8691 0.5469 0.5264 0.5183 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 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 1.0000 -0.8787 0.4490 0.4463 0.5129 0.4604 0.4464 -0.8259 0.4522 -0.8965 0.4917 0.4507 0.5012 -0.8264 0.4597 -0.9203 0.4604 -0.8650 0.4605 -0.8914 0.4535 0.4799 -0.8890 0.4772 0.4521 -0.8691 0.4531 0.4736 0.4817 1.6650 0.8119 0.8086 0.7570 0.7701 0.7846 1.7157 0.7776 1.6821 0.7882 0.7791 0.7748 1.7429 0.7710 1.6353 0.8037 1.6798 0.8041 1.6884 0.7789 0.7928 1.6913 0.7944 0.7801 1.6927 0.7785 0.7970 0.7942 1.6650 0.8119 0.8086 0.7570 0.7701 0.7846 1.7157 0.7776 1.6821 0.7882 0.7791 0.7748 1.7429 0.7710 1.6353 0.8037 1.6798 0.8041 1.6884 0.7789 0.7928 1.6913 0.7944 0.7801 1.6927 0.7785 0.7970 0.7942 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7232 0.7330 0.1730 0.5025 0.2517 0.7697 0.7831 0.7774 0.7786 0.1491 0.5820 0.5383 0.1996 0.2340 0.7704 0.1005 0.6989 0.6412 0.6851 0.1849 0.1169 0.7751 0.6044 0.6181 0.7769 0.1426 0.7762 0.6506 0 1 0 2 0 22 3 8 3 14 4 12 5 16 6 7 6 10 6 27 8 9 8 11 9 18 11 24 12 13 12 15 14 15 14 27 16 17 16 20 17 21 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009651634 -686.863713680993 0.95493 0.23273 1.18766 -0.80752 0.64249 -0.16502 0.38464 0.08773 0.47237 1.28876 3.27578 Orca 5.0.3 RELEASE 1 2 8s4p1d 4s 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 O H H H H H O H O H H H O H O H O H O H H O H H O H H H 1 2 2 2 2 2 1 2 1 2 2 2 1 2 1 2 1 2 1 2 2 1 2 2 1 2 2 2 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.1296,-2.2444,-.3149;1.0455,-1.9487,-.4044;-.1662,-1.9567,.5582;.5394,1.4275,.4095;3.3396,-1.2217,-1.207;-4.0638,-2.0282,.5365;3.607,2.9686,1.6738;4.0407,3.6729,1.1861;-.5142,1.4259,.4647;-.8447,.6507,1.0173;3.3806,3.3393,2.5298;-.9194,1.3621,-.4813;2.8986,-1.2073,-.3524;3.4721,-1.6963,.245;1.9317,1.4152,.2711;2.37,.5624,.1323;-3.4516,-1.3205,.3251;-3.0869,-1.5071,-.559;-1.3448,-.6851,1.7123;-1.4799,-.6601,2.6633;-2.2111,-.9536,1.2936;-1.8284,-1.5298,-1.9103;-1.0351,-1.8606,-1.4101;-1.92,-2.0712,-2.6984;-1.4583,1.1437,-1.8451;-2.2453,1.6414,-2.0798;-1.6402,.1942,-2.0218;2.5162,1.995,.8078; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 590.1918540049 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 2.248e-02 Time for diagonalization 0.040 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.155 sec Total time needed 0.220 sec 1 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 5 143.9946 AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.1296,-2.2444,-.3149;1.0455,-1.9487,-.4044;-.1662,-1.9567,.5582;.5394,1.4275,.4095;3.3396,-1.2217,-1.207;-4.0638,-2.0282,.5365;3.607,2.9686,1.6738;4.0407,3.6729,1.1861;-.5142,1.4259,.4647;-.8447,.6507,1.0173;3.3806,3.3393,2.5298;-.9194,1.3621,-.4813;2.8986,-1.2073,-.3524;3.4721,-1.6963,.245;1.9317,1.4152,.2711;2.37,.5624,.1323;-3.4516,-1.3205,.3251;-3.0869,-1.5071,-.559;-1.3448,-.6851,1.7123;-1.4799,-.6601,2.6633;-2.2111,-.9536,1.2936;-1.8284,-1.5298,-1.9103;-1.0351,-1.8606,-1.4101;-1.92,-2.0712,-2.6984;-1.4583,1.1437,-1.8451;-2.2453,1.6414,-2.0798;-1.6402,.1942,-2.0218;2.5162,1.995,.8078; -686.92689042 590.19185400 -1277.11874443 -2110.54010442 833.42135999 -1369.67274725 682.74585683 2.00612385 44.999940606214 44.999940606214 89.999881212428 -45.145925567112 -4.023139740589 -49.169065307701 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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AuxInfo=1/0/N:9;1;13;17;7;15;19;22;25/CRV:1.3;;;;;;;;/rA:28nOHHHHHOHO3HHHOHOHOHOHHOHHOHHH/rB:s1;s1;;;;;s7;s4;s9;s7;s9;s5;s13;;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;s15;/rC:.1296,-2.2444,-.3149;1.0455,-1.9487,-.4044;-.1662,-1.9567,.5582;.5394,1.4275,.4095;3.3396,-1.2217,-1.207;-4.0638,-2.0282,.5365;3.607,2.9686,1.6738;4.0407,3.6729,1.1861;-.5142,1.4259,.4647;-.8447,.6507,1.0173;3.3806,3.3393,2.5298;-.9194,1.3621,-.4813;2.8986,-1.2073,-.3524;3.4721,-1.6963,.245;1.9317,1.4152,.2711;2.37,.5624,.1323;-3.4516,-1.3205,.3251;-3.0869,-1.5071,-.559;-1.3448,-.6851,1.7123;-1.4799,-.6601,2.6633;-2.2111,-.9536,1.2936;-1.8284,-1.5298,-1.9103;-1.0351,-1.8606,-1.4101;-1.92,-2.0712,-2.6984;-1.4583,1.1437,-1.8451;-2.2453,1.6414,-2.0798;-1.6402,.1942,-2.0218;2.5162,1.995,.8078; 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 650 RIJ-ON(X) (HFX calculated with O(N)) on functions 650 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 90 Dim 173 ENuc 590.1918540049 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 2.248e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.023 sec Total time needed 0.031 sec 1 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 5 143.9946 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