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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2223,.4705,-.7111;1.6897,1.1219,-1.2002;1.8384,-.3899,-.9689;-.5988,2.2821,-.0705;-3.3163,.0714,.4654;.1711,-2.0042,-.5381;1.5184,.9268,1.7434;2.1673,1.5028,2.1509;-.7425,-2.2496,.7153;-.2729,-2.0256,1.5462;1.8481,.7288,.8156;-1.4534,-1.5902,.6315;-2.4124,-.0591,.1745;-1.8951,.7348,.4827;-.9398,2.0288,.8038;-.1533,1.724,1.2867;.6964,-1.7602,-1.3628;.9849,-2.5832,-1.7607;.1664,2.0769,-1.8004;-.3992,1.3206,-2.1241;.1724,2.7371,-2.4951;.6837,-1.4072,2.8925;1.0144,-.5463,2.5675;1.4619,-1.9424,3.0532;-1.2566,-.0318,-2.4238;-1.8685,-.085,-1.6701;-.6072,-.7364,-2.2482; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 618.0348846542 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 2.939e-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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2223,.4705,-.7111;1.6897,1.1219,-1.2002;1.8384,-.3899,-.9689;-.5988,2.2821,-.0705;-3.3163,.0714,.4654;.1711,-2.0042,-.5381;1.5184,.9268,1.7434;2.1673,1.5028,2.1509;-.7425,-2.2496,.7153;-.2729,-2.0256,1.5462;1.8481,.7288,.8156;-1.4534,-1.5902,.6315;-2.4124,-.0591,.1745;-1.8951,.7348,.4827;-.9398,2.0288,.8038;-.1533,1.724,1.2867;.6964,-1.7602,-1.3628;.9849,-2.5832,-1.7607;.1664,2.0769,-1.8004;-.3992,1.3206,-2.1241;.1724,2.7371,-2.4951;.6837,-1.4072,2.8925;1.0144,-.5463,2.5675;1.4619,-1.9424,3.0532;-1.2566,-.0318,-2.4238;-1.8685,-.085,-1.6701;-.6072,-.7364,-2.2482; -686.55603782 618.03488465 -1304.59092248 -2178.79087757 874.19995510 -1368.93879651 682.38275868 2.00611575 45.000022000179 45.000022000179 90.000044000358 -45.101647257415 -4.025840242039 -49.127487499454 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-11.8231 -11.7759 -11.6515 -10.9455 -10.2760 -10.1959 -10.1312 -10.1033 -9.8468 -9.8113 -9.7379 -9.7106 -9.4852 2.5876 3.5379 3.8049 3.9241 4.3568 5.8778 6.1648 6.2932 6.5601 8.0092 8.4063 8.6278 8.6673 9.4124 9.4879 9.7821 10.1243 10.3615 21.8992 22.6363 22.8527 23.3132 23.5297 23.6178 24.0051 24.3254 24.4917 24.6998 25.0870 25.2156 25.3077 26.0190 26.4840 26.8712 27.0839 27.2809 27.5691 28.3166 28.8349 29.1614 29.3105 29.5165 29.8828 30.2874 30.6218 31.0455 31.3683 31.8333 32.2175 32.4373 32.6746 33.0036 33.2226 34.1591 34.3370 34.6672 34.9628 35.2891 37.0205 38.0860 38.2286 38.7881 39.6917 46.0423 47.5494 48.0378 48.1867 48.2564 48.3524 48.4092 48.4842 48.5483 48.5991 48.6114 48.6816 48.7171 48.7811 48.8482 48.9335 49.0044 49.0449 49.1022 49.2815 49.3287 49.3683 49.6362 50.2639 50.7656 51.0324 51.8199 53.0829 53.4116 53.7078 53.7913 54.2696 54.3733 54.4702 54.8915 55.5191 67.6837 68.2606 68.6003 68.9401 69.7594 69.8097 70.2976 70.3559 70.6522 73.8346 74.2341 74.3989 74.6460 75.4525 75.7474 76.0510 76.8673 77.4712 686.4754 689.0472 691.4753 692.0574 693.9767 695.1972 695.6321 696.3245 696.7948 -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 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 -0.901002 0.446161 0.453128 0.443900 0.428616 0.465964 -0.888934 0.428742 -0.913282 0.452900 0.466706 0.449232 -0.886977 0.462780 -0.894150 0.446901 -0.893149 0.426959 -0.888711 0.459746 0.427788 -0.863548 0.455864 0.415132 -0.890798 0.444441 0.445594 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 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 8.9010 0.5538 0.5469 0.5561 0.5714 0.5340 8.8889 0.5713 8.9133 0.5471 0.5333 0.5508 8.8870 0.5372 8.8942 0.5531 8.8931 0.5730 8.8887 0.5403 0.5722 8.8635 0.5441 0.5849 8.8908 0.5556 0.5544 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 -0.9010 0.4462 0.4531 0.4439 0.4286 0.4660 -0.8889 0.4287 -0.9133 0.4529 0.4667 0.4492 -0.8870 0.4628 -0.8942 0.4469 -0.8931 0.4270 -0.8887 0.4597 0.4278 -0.8635 0.4559 0.4151 -0.8908 0.4444 0.4456 1.6567 0.8194 0.8155 0.8207 0.7982 0.8099 1.6711 0.7976 1.6410 0.8206 0.8094 0.8160 1.6697 0.8129 1.6579 0.8180 1.6665 0.7994 1.6658 0.8155 0.7994 1.6622 0.8122 0.8076 1.6639 0.8196 0.8207 1.6567 0.8194 0.8155 0.8207 0.7982 0.8099 1.6711 0.7976 1.6410 0.8206 0.8094 0.8160 1.6697 0.8129 1.6579 0.8180 1.6665 0.7994 1.6658 0.8155 0.7994 1.6622 0.8122 0.8076 1.6639 0.8196 0.8207 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7064 0.6911 0.2113 0.1124 0.1244 0.7100 0.1097 0.7953 0.2183 0.5875 0.7947 0.5938 0.1095 0.1313 0.6724 0.7014 0.1481 0.1139 0.6161 0.1071 0.1931 0.7089 0.7959 0.1183 0.6107 0.7957 0.2009 0.6785 0.8075 0.7128 0.7028 0 1 0 2 0 10 1 18 2 16 3 14 3 18 4 12 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 9 21 11 12 12 13 12 25 13 14 14 15 16 17 16 26 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010727512 -686.483442513463 0.75897 -0.07927 0.67969 0.27479 0.00555 0.28034 -0.11581 0.05971 -0.05610 0.73738 1.87426 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2203,.4682,-.7116;1.6877,1.1213,-1.1982;1.8347,-.3913,-.9689;-.5985,2.2822,-.0703;-3.3175,.0709,.4657;.1762,-2.0015,-.5342;1.5203,.9243,1.7437;2.1638,1.5049,2.1539;-.743,-2.2496,.7143;-.2744,-2.0253,1.5455;1.8507,.7378,.8135;-1.4546,-1.591,.6303;-2.4133,-.0596,.1758;-1.8972,.7363,.481;-.9388,2.0262,.8036;-.1513,1.7234,1.2864;.694,-1.7618,-1.3651;.9831,-2.5862,-1.7596;.1651,2.0778,-1.7998;-.3929,1.3175,-2.1276;.1728,2.7377,-2.4949;.685,-1.4088,2.8913;1.0136,-.546,2.5694;1.4646,-1.9425,3.0502;-1.2565,-.0308,-2.4227;-1.868,-.0841,-1.669;-.6062,-.7344,-2.2476; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 618.0907630753 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 2.943e-02 Time for diagonalization 0.007 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 0.016 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 4 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2203,.4682,-.7116;1.6877,1.1213,-1.1982;1.8347,-.3913,-.9689;-.5985,2.2822,-.0703;-3.3175,.0709,.4657;.1762,-2.0015,-.5342;1.5203,.9243,1.7437;2.1638,1.5049,2.1539;-.743,-2.2496,.7143;-.2744,-2.0253,1.5455;1.8507,.7378,.8135;-1.4546,-1.591,.6303;-2.4133,-.0596,.1758;-1.8972,.7363,.481;-.9388,2.0262,.8036;-.1513,1.7234,1.2864;.694,-1.7618,-1.3651;.9831,-2.5862,-1.7596;.1651,2.0778,-1.7998;-.3929,1.3175,-2.1276;.1728,2.7377,-2.4949;.685,-1.4088,2.8913;1.0136,-.546,2.5694;1.4646,-1.9425,3.0502;-1.2565,-.0308,-2.4227;-1.868,-.0841,-1.669;-.6062,-.7344,-2.2476; -686.55603981 618.09076308 -1304.64680289 -2178.90422050 874.25741761 -1368.93926763 682.38322782 2.00611506 45.000019362498 45.000019362498 90.000038724996 -45.101770111586 -4.025887413338 -49.127657524924 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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76.0810 76.9028 77.4397 686.4754 689.0598 691.4720 692.0662 693.9790 695.1994 695.6394 696.3300 696.7940 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 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 -0.900945 0.445930 0.453125 0.444069 0.428522 0.465894 -0.889045 0.428522 -0.913182 0.452956 0.466831 0.449363 -0.887047 0.463025 -0.894254 0.446606 -0.893154 0.427141 -0.888880 0.459807 0.427799 -0.863660 0.456104 0.415126 -0.890994 0.444462 0.445880 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 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 8.9009 0.5541 0.5469 0.5559 0.5715 0.5341 8.8890 0.5715 8.9132 0.5470 0.5332 0.5506 8.8870 0.5370 8.8943 0.5534 8.8932 0.5729 8.8889 0.5402 0.5722 8.8637 0.5439 0.5849 8.8910 0.5555 0.5541 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 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0 10 1 18 2 16 3 14 3 18 4 12 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 9 21 11 12 12 13 12 25 13 14 14 15 16 17 16 26 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010729088 -686.483431061733 0.76603 -0.08205 0.68398 0.29771 -0.00089 0.29682 -0.11109 0.05844 -0.05265 0.74746 1.89989 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2202,.4688,-.7104;1.6882,1.1214,-1.1983;1.8357,-.3911,-.9683;-.5984,2.2812,-.0713;-3.3177,.0716,.4658;.1716,-2.0046,-.5373;1.5193,.9263,1.7442;2.1654,1.5057,2.152;-.7433,-2.2489,.7148;-.2737,-2.0243,1.5454;1.8491,.7328,.8152;-1.4545,-1.5899,.6309;-2.414,-.0592,.1749;-1.8963,.735,.4819;-.9393,2.0263,.8028;-.1524,1.7228,1.286;.6956,-1.7619,-1.3634;.9838,-2.5852,-1.7608;.1671,2.0774,-1.8006;-.3984,1.3208,-2.1242;.1732,2.7377,-2.4952;.6857,-1.4082,2.8917;1.0146,-.5457,2.5691;1.465,-1.9425,3.0494;-1.2545,-.0311,-2.4225;-1.8675,-.0844,-1.67;-.6049,-.7352,-2.2465; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 618.1120746025 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 2.939e-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 4 143.9946 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1 0 2 0 10 1 18 2 16 3 14 3 18 4 12 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 9 21 11 12 12 13 12 25 13 14 14 15 16 17 16 26 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010730200 -686.483447169877 0.75666 -0.07955 0.67711 0.28880 0.00099 0.28979 -0.11589 0.05859 -0.05731 0.73874 1.87774 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.219,.4697,-.7095;1.6872,1.1214,-1.1988;1.8358,-.391,-.9673;-.5988,2.281,-.0714;-3.3184,.0718,.4659;.1711,-2.0044,-.5371;1.5183,.9282,1.7447;2.1661,1.5072,2.1502;-.7435,-2.2483,.7149;-.2735,-2.0242,1.5453;1.8476,.7286,.8167;-1.4547,-1.5892,.6313;-2.4146,-.0592,.1749;-1.8965,.7346,.4823;-.9399,2.0261,.8026;-.1533,1.7216,1.2858;.6951,-1.7618,-1.3633;.9833,-2.5851,-1.7608;.1658,2.0788,-1.7994;-.3933,1.3186,-2.1264;.1741,2.7381,-2.495;.6868,-1.4079,2.8915;1.0159,-.5457,2.5687;1.4661,-1.943,3.0471;-1.2537,-.0307,-2.4218;-1.8672,-.084,-1.6697;-.6049,-.7357,-2.2462; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 618.1547228478 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 2.938e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.022 sec Total time needed 0.031 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 4 143.9946 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0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 618.1765827237 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 2.938e-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 4 143.9946 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2 0 10 1 18 2 16 3 14 3 18 4 12 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 9 21 11 12 12 13 12 25 13 14 14 15 16 17 16 26 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010732947 -686.483448903677 0.75907 -0.07986 0.67921 0.28573 0.00160 0.28734 -0.12018 0.05904 -0.06114 0.74002 1.88098 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.2183,.4681,-.7088;1.6869,1.1208,-1.1971;1.8343,-.392,-.9669;-.5986,2.2805,-.0721;-3.3189,.0719,.4656;.1692,-2.0057,-.5372;1.5182,.9278,1.745;2.1635,1.509,2.1516;-.7444,-2.2477,.7152;-.2739,-2.0232,1.5452;1.8479,.733,.8162;-1.4554,-1.5884,.6314;-2.4153,-.0592,.1744;-1.8969,.7345,.4818;-.9397,2.0251,.8017;-.153,1.7216,1.2854;.6946,-1.7628,-1.3626;.9823,-2.586,-1.7608;.1674,2.0782,-1.7998;-.3956,1.32,-2.1249;.1751,2.738,-2.4948;.6891,-1.4092,2.8907;1.0164,-.5455,2.5696;1.4695,-1.9435,3.0431;-1.252,-.0307,-2.4217;-1.8665,-.084,-1.6704;-.6029,-.7353,-2.2449; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 618.2124920799 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 2.936e-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 4 143.9946 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76.0814 76.8965 77.4837 686.4798 689.0571 691.4898 692.0713 693.9749 695.2097 695.6399 696.3404 696.7996 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 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 -0.901232 0.446161 0.453263 0.444032 0.428549 0.466118 -0.889012 0.428630 -0.913321 0.452934 0.466825 0.449383 -0.887128 0.462939 -0.894470 0.446823 -0.893243 0.427076 -0.888905 0.459961 0.427798 -0.863527 0.455960 0.415108 -0.891097 0.444495 0.445879 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 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 8.9012 0.5538 0.5467 0.5560 0.5715 0.5339 8.8890 0.5714 8.9133 0.5471 0.5332 0.5506 8.8871 0.5371 8.8945 0.5532 8.8932 0.5729 8.8889 0.5400 0.5722 8.8635 0.5440 0.5849 8.8911 0.5555 0.5541 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 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2 16 3 14 3 18 4 12 5 8 5 16 6 7 6 10 6 15 6 22 8 9 8 11 9 21 11 12 12 13 12 25 13 14 14 15 16 17 16 26 18 19 18 20 19 24 21 22 21 23 24 25 24 26 -0.010734257 -686.483445626288 0.75823 -0.07981 0.67842 0.28854 0.00096 0.28951 -0.12313 0.05916 -0.06397 0.74038 1.88190 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 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 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 2 143.9946 AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.218,.4679,-.7083;1.6868,1.1205,-1.197;1.834,-.3922,-.9665;-.5986,2.2802,-.0723;-3.3192,.0716,.4652;.17,-2.0047,-.5363;1.5176,.9287,1.7451;2.1636,1.5094,2.1513;-.7445,-2.2475,.7151;-.2741,-2.0233,1.5453;1.8472,.7324,.8166;-1.4556,-1.5882,.6313;-2.4153,-.0593,.1747;-1.8975,.7351,.4814;-.9399,2.0252,.8015;-.1534,1.7213,1.2852;.6939,-1.7628,-1.363;.9818,-2.5864,-1.7602;.168,2.0781,-1.7997;-.3957,1.3203,-2.1245;.1755,2.7381,-2.4946;.6899,-1.4093,2.89;1.0177,-.5459,2.5688;1.4701,-1.9439,3.0428;-1.2517,-.0305,-2.4216;-1.8661,-.084,-1.6702;-.6026,-.7353,-2.2451; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 618.2398630833 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 2.936e-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 0.017 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 4 143.9946 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AuxInfo=1/0/N:1;15;13;17;7;9;19;22;25/rA:27nOHHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;;;;;s7;;s9;s7;s9;s5;s13;s4;s15;s6;s17;;s19;s19;;s22;s22;;s25;s25;/rC:2.218,.4679,-.7083;1.6868,1.1205,-1.197;1.834,-.3922,-.9665;-.5986,2.2802,-.0723;-3.3192,.0716,.4652;.17,-2.0047,-.5363;1.5176,.9287,1.7451;2.1636,1.5094,2.1513;-.7445,-2.2475,.7151;-.2741,-2.0233,1.5453;1.8472,.7324,.8166;-1.4556,-1.5882,.6313;-2.4153,-.0593,.1747;-1.8975,.7351,.4814;-.9399,2.0252,.8015;-.1534,1.7213,1.2852;.6939,-1.7628,-1.363;.9818,-2.5864,-1.7602;.168,2.0781,-1.7997;-.3957,1.3203,-2.1245;.1755,2.7381,-2.4946;.6899,-1.4093,2.89;1.0177,-.5459,2.5688;1.4701,-1.9439,3.0428;-1.2517,-.0305,-2.4216;-1.8661,-.084,-1.6702;-.6026,-.7353,-2.2451; 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 639 RIJ-ON(X) (HFX calculated with O(N)) on functions 639 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 90 Dim 171 ENuc 618.2398630833 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 2.936e-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 0.016 sec Total time needed 0.026 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 4 143.9946 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