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:-2.5408,1.0334,-3.2318;-2.268,1.4359,-4.0595;-3.377,1.442,-2.9969;1.3235,1.3283,.2234;-1.0663,-1.1502,-.3793;.7815,-2.0162,.8717;-1.0006,-.8945,2.8873;-1.2239,-1.302,2.0291;.4205,1.7874,.1625;-.0678,1.777,1.0906;-1.638,-1.2179,3.5281;-.1238,1.2492,-.518;-1.0431,-1.8534,.3065;-1.5175,-2.61,-.0462;2.5338,.3464,.1536;2.2868,-.4908,.6423;1.6305,-1.8037,1.294;1.438,-1.7675,2.2353;-.7962,1.661,2.3077;-.8999,.7333,2.6425;-.5874,2.2391,3.0449;1.5992,-.4192,-2.5267;1.898,-1.2283,-2.9459;2.2288,-.2137,-1.8227;-.7253,.1927,-1.4569;-1.4063,.5189,-2.093;.0607,-.1041,-1.9852;3.405,.6246,.449; 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 610.8454923358 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 2.420e-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 0.014 sec Total time needed 0.023 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:-2.5408,1.0334,-3.2318;-2.268,1.4359,-4.0595;-3.377,1.442,-2.9969;1.3235,1.3283,.2234;-1.0663,-1.1502,-.3793;.7815,-2.0162,.8717;-1.0006,-.8945,2.8873;-1.2239,-1.302,2.0291;.4205,1.7874,.1625;-.0678,1.777,1.0906;-1.638,-1.2179,3.5281;-.1238,1.2492,-.518;-1.0431,-1.8534,.3065;-1.5175,-2.61,-.0462;2.5338,.3464,.1536;2.2868,-.4908,.6423;1.6305,-1.8037,1.294;1.438,-1.7675,2.2353;-.7962,1.661,2.3077;-.8999,.7333,2.6425;-.5874,2.2391,3.0449;1.5992,-.4192,-2.5267;1.898,-1.2283,-2.9459;2.2288,-.2137,-1.8227;-.7253,.1927,-1.4569;-1.4063,.5189,-2.093;.0607,-.1041,-1.9852;3.405,.6246,.449; -686.93115827 610.84549234 -1297.77665061 -2151.20121035 853.42455974 -1369.64910622 682.71794794 2.00617123 45.000066411251 45.000066411251 90.000132822502 -45.142967922735 -4.026339132777 -49.169307055512 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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65.6190 65.9832 66.1507 67.8095 68.8312 68.9500 69.1279 69.3192 69.9283 70.6935 71.7754 72.2819 72.8447 74.0175 75.8121 683.4584 684.2632 685.7337 686.6348 688.2622 690.9548 691.4780 692.5704 694.2348 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 -0.829707 0.454637 0.453918 0.495029 0.473651 0.456856 -0.874178 0.463242 -0.883357 0.507481 0.449036 0.498369 -0.883680 0.451379 -0.893821 0.480505 -0.859901 0.447608 -0.882674 0.479743 0.456872 -0.851445 0.448925 0.454987 -0.941108 0.489969 0.479258 0.458405 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 8.8297 0.5454 0.5461 0.5050 0.5263 0.5431 8.8742 0.5368 8.8834 0.4925 0.5510 0.5016 8.8837 0.5486 8.8938 0.5195 8.8599 0.5524 8.8827 0.5203 0.5431 8.8514 0.5511 0.5450 8.9411 0.5100 0.5207 0.5416 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 -0.8297 0.4546 0.4539 0.4950 0.4737 0.4569 -0.8742 0.4632 -0.8834 0.5075 0.4490 0.4984 -0.8837 0.4514 -0.8938 0.4805 -0.8599 0.4476 -0.8827 0.4797 0.4569 -0.8514 0.4489 0.4550 -0.9411 0.4900 0.4793 0.4584 1.7144 0.7759 0.7765 0.7828 0.7958 0.8079 1.6766 0.8014 1.7015 0.7654 0.7825 0.7772 1.6878 0.7805 1.6883 0.7931 1.6935 0.7898 1.6758 0.7941 0.7762 1.6919 0.7821 0.8004 1.6697 0.7872 0.7929 0.7751 1.7144 0.7759 0.7765 0.7828 0.7958 0.8079 1.6766 0.8014 1.7015 0.7654 0.7825 0.7772 1.6878 0.7805 1.6883 0.7931 1.6935 0.7898 1.6758 0.7941 0.7762 1.6919 0.7821 0.8004 1.6697 0.7872 0.7929 0.7751 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.7752 0.7757 0.1531 0.5733 0.2057 0.6532 0.1389 0.1059 0.6997 0.6790 0.7809 0.1715 0.1176 0.5099 0.5572 0.2519 0.2200 0.7782 0.5996 0.7709 0.1884 0.7728 0.6190 0.7721 0.7805 0.7236 0.1666 0.6300 0.6221 0 1 0 2 0 25 3 8 3 14 4 12 4 24 5 12 5 16 6 7 6 10 6 19 7 12 8 9 8 11 9 18 11 24 12 13 14 15 14 27 15 16 16 17 18 19 18 20 21 22 21 23 21 26 24 25 24 26 -0.010273567 -686.864820215814 -0.75968 0.03163 -0.72805 -0.71003 0.67749 -0.03254 0.10686 -0.07781 0.02905 0.72936 1.85388 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:-2.542,1.0343,-3.23;-2.2708,1.4344,-4.0594;-3.3793,1.4408,-2.9958;1.3237,1.329,.2245;-1.0691,-1.1492,-.3786;.7836,-2.0155,.8704;-1.0019,-.8943,2.8866;-1.227,-1.2996,2.0278;.4206,1.7872,.1633;-.0676,1.7768,1.0916;-1.639,-1.2178,3.528;-.1232,1.2495,-.5175;-1.0424,-1.8538,.3057;-1.516,-2.6111,-.0469;2.5356,.347,.155;2.2894,-.4919,.6416;1.6328,-1.8037,1.2933;1.4385,-1.7679,2.2342;-.7964,1.6623,2.3078;-.9055,.7345,2.6418;-.5856,2.2389,3.0456;1.5998,-.4214,-2.5253;1.8987,-1.2285,-2.9489;2.2306,-.2182,-1.8218;-.7248,.1932,-1.458;-1.4068,.5199,-2.0932;.0617,-.1024,-1.9862;3.4066,.6252,.4506; 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 610.7440702727 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 2.420e-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 0.188 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:-2.542,1.0343,-3.23;-2.2708,1.4344,-4.0594;-3.3793,1.4408,-2.9958;1.3237,1.329,.2245;-1.0691,-1.1492,-.3786;.7836,-2.0155,.8704;-1.0019,-.8943,2.8866;-1.227,-1.2996,2.0278;.4206,1.7872,.1633;-.0676,1.7768,1.0916;-1.639,-1.2178,3.528;-.1232,1.2495,-.5175;-1.0424,-1.8538,.3057;-1.516,-2.6111,-.0469;2.5356,.347,.155;2.2894,-.4919,.6416;1.6328,-1.8037,1.2933;1.4385,-1.7679,2.2342;-.7964,1.6623,2.3078;-.9055,.7345,2.6418;-.5856,2.2389,3.0456;1.5998,-.4214,-2.5253;1.8987,-1.2285,-2.9489;2.2306,-.2182,-1.8218;-.7248,.1932,-1.458;-1.4068,.5199,-2.0932;.0617,-.1024,-1.9862;3.4066,.6252,.4506; -686.93111723 610.74407027 -1297.67518750 -2151.00810097 853.33291347 -1369.64643085 682.71531362 2.00617505 45.000065363261 45.000065363261 90.000130726522 -45.142637412667 -4.026267322884 -49.168904735551 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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65.5943 65.9705 66.1583 67.8060 68.8317 68.9466 69.1167 69.3131 69.9265 70.6825 71.7404 72.2882 72.8536 74.0140 75.8204 683.4584 684.2545 685.7303 686.6333 688.2517 690.9435 691.4736 692.5718 694.2339 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 -0.829824 0.454694 0.453980 0.495060 0.473558 0.456836 -0.873985 0.463116 -0.883279 0.507531 0.449001 0.498323 -0.883533 0.451377 -0.893942 0.480533 -0.859794 0.447596 -0.882671 0.479684 0.456965 -0.851552 0.448974 0.454962 -0.941263 0.489953 0.479428 0.458271 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 8.8298 0.5453 0.5460 0.5049 0.5264 0.5432 8.8740 0.5369 8.8833 0.4925 0.5510 0.5017 8.8835 0.5486 8.8939 0.5195 8.8598 0.5524 8.8827 0.5203 0.5430 8.8516 0.5510 0.5450 8.9413 0.5100 0.5206 0.5417 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 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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:-2.542,1.0343,-3.23;-2.2708,1.4344,-4.0594;-3.3793,1.4408,-2.9958;1.3237,1.329,.2245;-1.0691,-1.1492,-.3786;.7836,-2.0155,.8704;-1.0019,-.8943,2.8866;-1.227,-1.2996,2.0278;.4206,1.7872,.1633;-.0676,1.7768,1.0916;-1.639,-1.2178,3.528;-.1232,1.2495,-.5175;-1.0424,-1.8538,.3057;-1.516,-2.6111,-.0469;2.5356,.347,.155;2.2894,-.4919,.6416;1.6328,-1.8037,1.2933;1.4385,-1.7679,2.2342;-.7964,1.6623,2.3078;-.9055,.7345,2.6418;-.5856,2.2389,3.0456;1.5998,-.4214,-2.5253;1.8987,-1.2285,-2.9489;2.2306,-.2182,-1.8218;-.7248,.1932,-1.458;-1.4068,.5199,-2.0932;.0617,-.1024,-1.9862;3.4066,.6252,.4506; 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 610.7440702727 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 2.420e-02 Time for diagonalization 0.050 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.061 sec Total time needed 0.112 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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