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:-1.2011,-4.4119,-1.5038;-1.5025,-4.6619,-2.38;-1.5028,-5.1002,-.9071;1.3832,.6864,-1.1448;1.6949,.601,1.8831;.3145,-1.8192,-.8223;-.727,4.0197,2.1693;-.9317,4.1952,3.0902;.731,1.4527,-1.1868;-.0988,1.0923,-1.6937;-.4704,4.8608,1.784;.4681,1.6506,-.1896;2.3169,-.1388,1.8031;3.1104,.1043,2.2844;2.103,-.7058,-.7487;2.9062,-.9662,-1.2072;-.6524,-1.8656,-.82;-.8945,-2.7898,-1.0498;-1.1983,.3187,-2.3093;-2.0948,.6523,-2.2189;-1.1642,-.5671,-1.8835;-1.5525,-.3105,1.2818;-1.775,-.7777,2.0894;-1.2836,-.9826,.6267;.1678,1.6689,1.2233;-.1435,2.5274,1.5925;-.5456,.9866,1.3514;2.3226,-.5957,.2138; 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 593.6668636745 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 2.592e-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 0.055 sec Total time needed 0.062 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:-1.2011,-4.4119,-1.5038;-1.5025,-4.6619,-2.38;-1.5028,-5.1002,-.9071;1.3832,.6864,-1.1448;1.6949,.601,1.8831;.3145,-1.8192,-.8223;-.727,4.0197,2.1693;-.9317,4.1952,3.0902;.731,1.4527,-1.1868;-.0988,1.0923,-1.6937;-.4704,4.8608,1.784;.4681,1.6506,-.1896;2.3169,-.1388,1.8031;3.1104,.1043,2.2844;2.103,-.7058,-.7487;2.9062,-.9662,-1.2072;-.6524,-1.8656,-.82;-.8945,-2.7898,-1.0498;-1.1983,.3187,-2.3093;-2.0948,.6523,-2.2189;-1.1642,-.5671,-1.8835;-1.5525,-.3105,1.2818;-1.775,-.7777,2.0894;-1.2836,-.9826,.6267;.1678,1.6689,1.2233;-.1435,2.5274,1.5925;-.5456,.9866,1.3514;2.3226,-.5957,.2138; -686.92662954 593.66686367 -1280.59349321 -2117.45121467 836.85772146 -1369.64863191 682.72200238 2.00615862 45.000006419073 45.000006419073 90.000012838146 -45.141639244206 -4.024103856989 -49.165743101195 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 0.0000 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65.2075 65.8902 66.1535 67.1839 68.8727 69.0347 69.0822 69.5395 70.0499 70.7937 71.5285 72.4918 73.0275 74.1419 74.9662 683.2674 683.7052 685.4014 687.4225 688.0182 690.4177 691.7693 692.4072 694.4532 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 -0.832214 0.452681 0.452186 0.487964 0.456854 0.455646 -0.830341 0.452763 -0.874675 0.499637 0.452917 0.497221 -0.857618 0.446690 -0.886896 0.456068 -0.909172 0.483556 -0.861937 0.453425 0.470951 -0.873923 0.442121 0.461768 -0.941810 0.487564 0.480179 0.478395 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 8.8322 0.5473 0.5478 0.5120 0.5431 0.5444 8.8303 0.5472 8.8747 0.5004 0.5471 0.5028 8.8576 0.5533 8.8869 0.5439 8.9092 0.5164 8.8619 0.5466 0.5290 8.8739 0.5579 0.5382 8.9418 0.5124 0.5198 0.5216 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.5178 0.2401 0.2555 0.7829 0.1702 0.7736 0.6203 0.6470 0.1408 0.1237 0.7758 0.6541 0.7865 0.6779 0.1749 0.6375 0.6137 0 1 0 2 0 17 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 16 23 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009847684 -686.861317298522 -0.14933 0.07380 -0.07553 -0.79528 0.46001 -0.33527 1.33255 -0.47350 0.85904 0.92524 2.35177 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:-1.2025,-4.4101,-1.5025;-1.5026,-4.6614,-2.3784;-1.5046,-5.0974,-.9052;1.3848,.6868,-1.1464;1.6926,.6008,1.8807;.314,-1.8174,-.8184;-.7261,4.0171,2.1694;-.929,4.1921,3.0906;.7326,1.4534,-1.1869;-.0986,1.0938,-1.692;-.472,4.8582,1.7839;.473,1.651,-.1889;2.3167,-.1376,1.8024;3.1099,.1087,2.2824;2.1035,-.7049,-.7494;2.9073,-.9659,-1.2066;-.653,-1.8645,-.8212;-.8931,-2.7901,-1.0475;-1.1982,.3204,-2.3081;-2.0953,.6516,-2.2202;-1.1635,-.5681,-1.8881;-1.5569,-.3107,1.2786;-1.7736,-.7756,2.0886;-1.2787,-.9842,.6288;.1657,1.6662,1.2236;-.145,2.5249,1.5928;-.5482,.9842,1.3513;2.3209,-.5971,.2142; 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 593.7656848896 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 2.595e-02 Time for diagonalization 0.008 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 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:-1.2025,-4.4101,-1.5025;-1.5026,-4.6614,-2.3784;-1.5046,-5.0974,-.9052;1.3848,.6868,-1.1464;1.6926,.6008,1.8807;.314,-1.8174,-.8184;-.7261,4.0171,2.1694;-.929,4.1921,3.0906;.7326,1.4534,-1.1869;-.0986,1.0938,-1.692;-.472,4.8582,1.7839;.473,1.651,-.1889;2.3167,-.1376,1.8024;3.1099,.1087,2.2824;2.1035,-.7049,-.7494;2.9073,-.9659,-1.2066;-.653,-1.8645,-.8212;-.8931,-2.7901,-1.0475;-1.1982,.3204,-2.3081;-2.0953,.6516,-2.2202;-1.1635,-.5681,-1.8881;-1.5569,-.3107,1.2786;-1.7736,-.7756,2.0886;-1.2787,-.9842,.6288;.1657,1.6662,1.2236;-.145,2.5249,1.5928;-.5482,.9842,1.3513;2.3209,-.5971,.2142; -686.92665713 593.76568489 -1280.69234202 -2117.64563320 836.95329118 -1369.65224679 682.72558966 2.00615338 45.000008563351 45.000008563351 90.000017126701 -45.142094147377 -4.024185662084 -49.166279809461 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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64.5328 65.2243 65.8854 66.1511 67.1792 68.8692 69.0464 69.0902 69.5481 70.0382 70.7817 71.5296 72.5145 73.0284 74.1363 74.9679 683.2698 683.7019 685.4065 687.4244 688.0152 690.4107 691.7833 692.4054 694.4431 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 -0.832309 0.452827 0.452207 0.488070 0.456855 0.455327 -0.830414 0.452791 -0.874623 0.499836 0.453024 0.497355 -0.857957 0.446794 -0.887055 0.456187 -0.909045 0.483606 -0.862334 0.453611 0.471297 -0.873185 0.441851 0.461464 -0.942172 0.487659 0.479962 0.478368 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 8.8323 0.5472 0.5478 0.5119 0.5431 0.5447 8.8304 0.5472 8.8746 0.5002 0.5470 0.5026 8.8580 0.5532 8.8871 0.5438 8.9090 0.5164 8.8623 0.5464 0.5287 8.8732 0.5581 0.5385 8.9422 0.5123 0.5200 0.5216 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 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0.7765 0.1475 0.5348 0.5182 0.2399 0.2550 0.7828 0.1703 0.7735 0.6202 0.6468 0.1404 0.1241 0.7756 0.6542 0.7868 0.6779 0.1756 0.6373 0.6133 0 1 0 2 0 17 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 16 23 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009851020 -686.861324922316 -0.13545 0.07050 -0.06495 -0.80002 0.46121 -0.33881 1.34042 -0.47698 0.86344 0.92981 2.36339 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:-1.2029,-4.4089,-1.5003;-1.5026,-4.6606,-2.3762;-1.5069,-5.0948,-.9025;1.3862,.6873,-1.1457;1.6901,.6007,1.8794;.3158,-1.8169,-.8196;-.7248,4.0139,2.1699;-.9264,4.1887,3.0915;.7335,1.4537,-1.187;-.0963,1.0941,-1.6945;-.474,4.8554,1.7836;.4708,1.6492,-.1897;2.3157,-.1367,1.8023;3.1088,.1121,2.2812;2.1037,-.7047,-.7488;2.9067,-.9664,-1.2069;-.6512,-1.8644,-.8196;-.8918,-2.7895,-1.0479;-1.1975,.3208,-2.3075;-2.0946,.6526,-2.222;-1.1638,-.567,-1.8861;-1.5584,-.3105,1.2782;-1.7717,-.7762,2.0886;-1.2839,-.9838,.6265;.1661,1.6637,1.224;-.1437,2.523,1.593;-.5497,.9832,1.3496;2.3231,-.5938,.214; 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 593.8958976464 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 2.595e-02 Time for diagonalization 0.022 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 0.166 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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64.5306 65.2204 65.9050 66.1616 67.1740 68.8757 69.0496 69.0931 69.5620 70.0343 70.8022 71.5346 72.5264 73.0528 74.1247 74.9539 683.2724 683.7051 685.4164 687.4321 688.0225 690.4250 691.7839 692.4072 694.4478 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 -0.832244 0.452802 0.452252 0.488014 0.456994 0.455482 -0.830415 0.452821 -0.874536 0.499984 0.453056 0.497164 -0.857983 0.446653 -0.887007 0.456122 -0.909318 0.483575 -0.862454 0.453662 0.471157 -0.873283 0.441896 0.461682 -0.942168 0.487685 0.480067 0.478342 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 8.8322 0.5472 0.5477 0.5120 0.5430 0.5445 8.8304 0.5472 8.8745 0.5000 0.5469 0.5028 8.8580 0.5533 8.8870 0.5439 8.9093 0.5164 8.8625 0.5463 0.5288 8.8733 0.5581 0.5383 8.9422 0.5123 0.5199 0.5217 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 -0.8322 0.4528 0.4523 0.4880 0.4570 0.4555 -0.8304 0.4528 -0.8745 0.5000 0.4531 0.4972 -0.8580 0.4467 -0.8870 0.4561 -0.9093 0.4836 -0.8625 0.4537 0.4712 -0.8733 0.4419 0.4617 -0.9422 0.4877 0.4801 0.4783 1.7071 0.7775 0.7780 0.7898 0.8024 0.7998 1.7108 0.7774 1.7145 0.7757 0.7772 0.7755 1.6840 0.7843 1.6939 0.7770 1.6789 0.7921 1.7032 0.7786 0.7981 1.6674 0.7878 0.8053 1.6568 0.7896 0.7933 0.7938 1.7071 0.7775 0.7780 0.7898 0.8024 0.7998 1.7108 0.7774 1.7145 0.7757 0.7772 0.7755 1.6840 0.7843 1.6939 0.7770 1.6789 0.7921 1.7032 0.7786 0.7981 1.6674 0.7878 0.8053 1.6568 0.7896 0.7933 0.7938 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.7767 0.7771 0.1427 0.5969 0.1926 0.7071 0.7228 0.7767 0.7764 0.1476 0.5350 0.5183 0.2396 0.2551 0.7829 0.1707 0.7735 0.6198 0.6467 0.1404 0.1240 0.7755 0.6543 0.7867 0.6778 0.1757 0.6372 0.6130 0 1 0 2 0 17 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 16 23 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009854690 -686.861335495568 -0.14130 0.07049 -0.07081 -0.79362 0.46095 -0.33267 1.32658 -0.47527 0.85131 0.91674 2.33016 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:-1.2036,-4.4074,-1.4966;-1.5031,-4.6598,-2.3726;-1.5107,-5.0911,-.8977;1.3865,.6872,-1.147;1.6857,.6008,1.8775;.3178,-1.816,-.8192;-.7235,4.0087,2.1716;-.9221,4.1835,3.0939;.7343,1.4541,-1.1878;-.0965,1.0949,-1.6937;-.4766,4.8509,1.7834;.4714,1.6484,-.1907;2.3146,-.1341,1.8008;3.1072,.1188,2.2785;2.1057,-.703,-.7491;2.9091,-.9658,-1.2059;-.6491,-1.8638,-.8185;-.8902,-2.7886,-1.0476;-1.1959,.3211,-2.3091;-2.0932,.6539,-2.2272;-1.1633,-.5643,-1.8831;-1.561,-.3102,1.2772;-1.7707,-.7774,2.088;-1.289,-.9822,.6231;.1666,1.6605,1.2238;-.1434,2.5193,1.5937;-.5498,.9799,1.3474;2.3227,-.5942,.2146; 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 594.0434714827 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 2.595e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.022 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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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 594.2320410429 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 2.597e-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 0.039 sec Total time needed 0.053 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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0.5351 0.5192 0.2396 0.2545 0.7831 0.1716 0.7735 0.6190 0.6462 0.1402 0.1245 0.7754 0.6545 0.7867 0.6772 0.1769 0.6366 0.6119 0 1 0 2 0 17 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 16 23 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009866952 -686.861348987960 -0.14754 0.06745 -0.08009 -0.78532 0.45987 -0.32545 1.31941 -0.47726 0.84214 0.90639 2.30385 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:-1.2071,-4.4024,-1.4856;-1.5046,-4.6581,-2.3613;-1.5209,-5.0805,-.8837;1.3921,.6884,-1.149;1.6761,.6036,1.8687;.3194,-1.8116,-.8164;-.7211,3.9944,2.1788;-.91,4.1695,3.1031;.7385,1.4547,-1.1905;-.09,1.0957,-1.7003;-.4832,4.8371,1.7861;.472,1.6451,-.1943;2.3107,-.1278,1.7983;3.1018,.1356,2.2726;2.1094,-.6999,-.7494;2.9132,-.9639,-1.2048;-.6475,-1.8587,-.8179;-.8893,-2.7844,-1.0438;-1.1918,.3227,-2.3132;-2.0894,.6553,-2.2342;-1.1602,-.564,-1.8898;-1.5675,-.3113,1.2731;-1.7734,-.7785,2.085;-1.29,-.9828,.6204;.1647,1.6516,1.2221;-.1425,2.5101,1.5955;-.5545,.9728,1.3436;2.325,-.5884,.2147; 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 594.4622201864 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 2.602e-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 0.015 sec Total time needed 0.021 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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-19.7072 -19.5590 -19.4897 -17.3978 -16.9018 -16.4778 -16.2215 -15.7389 -15.6139 -15.3630 -15.0846 -14.7861 -14.1508 -13.9455 -13.8104 -13.7719 -13.7538 -13.6982 -13.5217 -13.3722 -0.7466 -0.0231 0.1632 0.5630 0.9231 1.1911 2.2696 2.3821 2.4201 2.4552 3.6276 4.2438 4.6788 5.0903 5.6634 5.8831 6.1246 6.6358 6.8354 16.9345 17.5199 18.0515 19.2433 19.6129 19.8849 19.9915 20.1787 20.3035 21.0036 21.1990 21.8287 22.1322 22.3939 22.6019 22.8728 22.9801 23.0276 23.1483 23.5552 23.8370 24.1838 24.6309 24.7016 25.3485 26.1615 26.3879 26.7439 27.7667 27.9727 28.1716 28.2761 28.5568 28.8487 29.0185 29.1160 29.5018 30.2469 30.4418 30.9999 32.6162 32.7238 33.7715 34.1495 34.4880 34.6286 42.8580 43.0351 43.2966 43.9030 44.5155 44.5759 44.7006 44.7355 44.8135 44.8824 44.9515 44.9819 45.0194 45.1483 45.1594 45.1959 45.2631 45.2786 45.3714 45.3804 45.4621 45.5598 45.6761 46.0512 46.2537 46.8407 47.6240 47.7064 49.1951 49.4123 49.9464 50.1363 50.2393 50.4024 51.2714 61.9681 61.9983 63.5332 64.5185 65.2266 65.9206 66.1800 67.1626 68.8925 69.0291 69.0744 69.6030 70.0262 70.8529 71.5796 72.5523 73.1391 74.1153 74.9116 683.2805 683.6981 685.4555 687.4493 688.0649 690.4587 691.8015 692.4380 694.4514 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 -0.832129 0.452956 0.452370 0.488240 0.457496 0.455557 -0.830436 0.453069 -0.874201 0.500096 0.453219 0.496926 -0.859000 0.446287 -0.887440 0.456195 -0.909616 0.483700 -0.862597 0.453824 0.471194 -0.872955 0.441880 0.461894 -0.942996 0.487899 0.480203 0.478363 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 8.8321 0.5470 0.5476 0.5118 0.5425 0.5444 8.8304 0.5469 8.8742 0.4999 0.5468 0.5031 8.8590 0.5537 8.8874 0.5438 8.9096 0.5163 8.8626 0.5462 0.5288 8.8730 0.5581 0.5381 8.9430 0.5121 0.5198 0.5216 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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0.1483 0.5352 0.5198 0.2393 0.2540 0.7832 0.1721 0.7734 0.6185 0.6460 0.1400 0.1249 0.7754 0.6546 0.7867 0.6767 0.1774 0.6363 0.6112 0 1 0 2 0 17 3 8 3 14 4 12 5 16 6 7 6 10 6 25 8 9 8 11 9 18 11 24 12 13 12 27 14 15 14 27 16 17 16 20 16 23 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.009873741 -686.861353722709 -0.15156 0.06567 -0.08589 -0.78425 0.45936 -0.32489 1.31538 -0.47877 0.83661 0.90158 2.29164 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:-1.2071,-4.4024,-1.4856;-1.5046,-4.6581,-2.3613;-1.5209,-5.0805,-.8837;1.3921,.6884,-1.149;1.6761,.6036,1.8687;.3194,-1.8116,-.8164;-.7211,3.9944,2.1788;-.91,4.1695,3.1031;.7385,1.4547,-1.1905;-.09,1.0957,-1.7003;-.4832,4.8371,1.7861;.472,1.6451,-.1943;2.3107,-.1278,1.7983;3.1018,.1356,2.2726;2.1094,-.6999,-.7494;2.9132,-.9639,-1.2048;-.6475,-1.8587,-.8179;-.8893,-2.7844,-1.0438;-1.1918,.3227,-2.3132;-2.0894,.6553,-2.2342;-1.1602,-.564,-1.8898;-1.5675,-.3113,1.2731;-1.7734,-.7785,2.085;-1.29,-.9828,.6204;.1647,1.6516,1.2221;-.1425,2.5101,1.5955;-.5545,.9728,1.3436;2.325,-.5884,.2147; 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 594.4622201864 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 2.602e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.026 sec Total time needed 0.032 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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