Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6307,1.5505,1.7864;1.3248,.8111,1.9172;.9072,2.036,.8716;2.5883,-.2987,.8528;2.5711,.0695,-.9761;1.9782,-.5674,-1.4578;-1.5151,.3899,.9898;-.2507,1.0877,1.5809;3.4008,.0858,-1.4575;-2.2841,.3916,1.5652;2.3257,-.3644,1.7916;1.7409,-1.1301,1.8152;-1.3037,2.2902,-1.3502;-1.6392,1.7643,-.6107;-1.4363,1.7223,-2.1126;1.2238,2.4618,-.4212;1.7329,1.7193,-.8003;.362,2.4977,-.9009;.9393,-1.5757,-2.2487;1.0185,-2.4709,-1.9101;.0571,-1.293,-1.9524;-1.344,-.9404,.3561;-.0735,-1.4484,.6695;-2.3264,-1.8061,.7686;-1.3903,-.7635,-1.0558; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 828.6397542550 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 2.145e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6307,1.5505,1.7864;1.3248,.8111,1.9172;.9072,2.036,.8716;2.5883,-.2987,.8528;2.5711,.0695,-.9761;1.9782,-.5674,-1.4578;-1.5151,.3899,.9898;-.2507,1.0877,1.5809;3.4008,.0858,-1.4575;-2.2841,.3916,1.5652;2.3257,-.3644,1.7916;1.7409,-1.1301,1.8152;-1.3037,2.2902,-1.3502;-1.6392,1.7643,-.6107;-1.4363,1.7223,-2.1126;1.2238,2.4618,-.4212;1.7329,1.7193,-.8003;.362,2.4977,-.9009;.9393,-1.5757,-2.2487;1.0185,-2.4709,-1.9101;.0571,-1.293,-1.9524;-1.344,-.9404,.3561;-.0735,-1.4484,.6695;-2.3264,-1.8061,.7686;-1.3903,-.7635,-1.0558; -857.98608841 828.63975425 -1686.62584267 -2840.37315782 1153.74731515 -1710.76089593 852.77480752 2.00611097 51.000043764582 51.000043764582 102.000087529164 -54.234268056130 -4.638632210725 -58.872900266855 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-530.9487 -530.8948 -530.8160 -530.7489 -191.9956 -35.4798 -34.2275 -34.0923 -32.4411 -31.3124 -31.0833 -30.9289 -30.7381 -30.5893 -30.2962 -17.7205 -17.4580 -17.4346 -17.1228 -16.9315 -16.7528 -16.6755 -16.5023 -15.8488 -15.1425 -15.0053 -14.1031 -13.8710 -13.2744 -13.1928 -13.1185 -12.9200 -12.6759 -12.4870 -12.1833 -11.9418 -11.8591 -11.3223 -11.1216 -11.0447 -10.8120 -10.7905 -10.7022 -10.5149 -10.4518 2.2084 3.1657 3.7057 3.8604 4.2928 5.3370 6.2820 6.5023 6.6644 6.9659 7.5415 7.9919 8.2434 8.6103 8.9752 9.2657 9.4457 10.4582 12.1553 12.9835 14.0410 15.1756 20.3867 20.7059 22.2086 22.4438 22.9381 23.1423 23.6563 24.0481 24.4812 24.6330 25.0405 25.6142 25.8652 26.1681 26.3753 26.8765 27.1690 27.3262 27.7079 28.0082 29.0778 29.3587 29.7950 30.4959 30.6782 30.9532 31.0826 31.4629 31.7819 32.2045 32.2959 32.6341 33.0697 33.3692 33.7328 34.4582 34.6407 35.1775 35.5413 35.6651 36.0689 36.2742 36.7347 37.1533 37.4681 37.7568 37.9437 38.2200 38.9615 39.5189 40.3814 41.4208 45.0259 45.7473 45.8993 46.3164 46.5986 46.6689 47.2852 47.3291 47.5613 47.7064 47.7469 47.8018 47.9488 48.1127 48.2049 48.3119 48.3442 48.4219 48.8339 49.0370 49.1187 49.3470 50.4384 50.6430 50.9491 51.2912 51.7415 51.8889 52.5645 52.8089 53.5576 53.7324 54.3227 56.5544 61.5061 64.9667 65.7542 66.0409 66.3076 67.6739 68.6221 69.2984 69.6822 70.9056 71.6065 72.2928 72.6537 73.3841 73.9343 74.1791 75.6329 76.6187 78.6924 82.9054 87.7368 89.1333 89.2351 270.4793 687.2092 689.3254 691.4240 693.2495 694.2621 695.0491 697.7044 889.9011 891.2292 898.8779 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.885881 0.487383 0.490161 0.457048 -0.886348 0.471882 -0.781855 0.501698 0.436565 0.454877 -0.858328 0.451387 -0.843984 0.458039 0.435191 -0.893267 0.456503 0.466103 -0.858697 0.435978 0.476581 0.726363 -0.413049 -0.362427 -0.421922 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8859 0.5126 0.5098 0.5430 8.8863 0.5281 8.7819 0.4983 0.5634 0.5451 8.8583 0.5486 8.8440 0.5420 0.5648 8.8933 0.5435 0.5339 8.8587 0.5640 0.5234 4.2736 9.4130 9.3624 9.4219 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8859 0.4874 0.4902 0.4570 -0.8863 0.4719 -0.7819 0.5017 0.4366 0.4549 -0.8583 0.4514 -0.8440 0.4580 0.4352 -0.8933 0.4565 0.4661 -0.8587 0.4360 0.4766 0.7264 -0.4130 -0.3624 -0.4219 1.7027 0.7922 0.7797 0.8099 1.6816 0.8041 1.8594 0.7743 0.7912 0.7755 1.7165 0.7949 1.7044 0.7977 0.7965 1.6816 0.8114 0.8086 1.6992 0.7924 0.7901 3.6212 0.9891 1.0550 0.9854 1.7027 0.7922 0.7797 0.8099 1.6816 0.8041 1.8594 0.7743 0.7912 0.7755 1.7165 0.7949 1.7044 0.7977 0.7965 1.6816 0.8114 0.8086 1.6992 0.7924 0.7901 3.6212 0.9891 1.0550 0.9854 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 0.5632 0.4928 0.5704 0.2284 0.2881 0.1163 0.6911 0.6169 0.7891 0.1210 0.1831 0.1966 0.7639 0.7910 0.7546 0.7239 0.7885 0.1566 0.6868 0.6506 0.7913 0.6808 0.1053 0.9007 1.0189 0.8270 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 20 24 21 22 21 23 21 24 -0.010569363 -857.902346050164 13.46364 -12.47438 0.98926 10.61528 -10.74661 -0.13133 -3.15044 2.56454 -0.58591 1.15723 2.94143 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6305,1.5504,1.7866;1.3246,.811,1.9173;.9069,2.0361,.872;2.5882,-.2995,.8525;2.5713,.0697,-.9759;1.9779,-.5667,-1.4577;-1.5147,.3898,.9895;-.2509,1.0877,1.5809;3.4008,.0857,-1.4578;-2.2837,.3919,1.5651;2.3258,-.3641,1.7914;1.7412,-1.1299,1.816;-1.3034,2.29,-1.3504;-1.6403,1.7644,-.6113;-1.435,1.7219,-2.1129;1.2239,2.4618,-.421;1.7332,1.7195,-.8002;.3624,2.4979,-.9011;.9389,-1.575,-2.2486;1.0188,-2.4706,-1.9112;.0567,-1.2932,-1.9519;-1.3442,-.9407,.3562;-.0735,-1.4488,.6689;-2.3266,-1.806,.7699;-1.3913,-.7644,-1.0557; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 828.6264191887 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 2.145e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 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 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6305,1.5504,1.7866;1.3246,.811,1.9173;.9069,2.0361,.872;2.5882,-.2995,.8525;2.5713,.0697,-.9759;1.9779,-.5667,-1.4577;-1.5147,.3898,.9895;-.2509,1.0877,1.5809;3.4008,.0857,-1.4578;-2.2837,.3919,1.5651;2.3258,-.3641,1.7914;1.7412,-1.1299,1.816;-1.3034,2.29,-1.3504;-1.6403,1.7644,-.6113;-1.435,1.7219,-2.1129;1.2239,2.4618,-.421;1.7332,1.7195,-.8002;.3624,2.4979,-.9011;.9389,-1.575,-2.2486;1.0188,-2.4706,-1.9112;.0567,-1.2932,-1.9519;-1.3442,-.9407,.3562;-.0735,-1.4488,.6689;-2.3266,-1.806,.7699;-1.3913,-.7644,-1.0557; -857.98607092 828.62641919 -1686.61249011 -2840.34927475 1153.73678464 -1710.76116114 852.77509021 2.00611062 51.000044721136 51.000044721136 102.000089442271 -54.234327772874 -4.638634829541 -58.872962602415 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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45.9010 46.3176 46.5998 46.6702 47.2855 47.3288 47.5616 47.7077 47.7484 47.8028 47.9493 48.1128 48.2051 48.3129 48.3446 48.4219 48.8350 49.0381 49.1184 49.3487 50.4409 50.6435 50.9523 51.2919 51.7424 51.8886 52.5666 52.8076 53.5567 53.7327 54.3214 56.5544 61.5079 64.9680 65.7488 66.0439 66.3132 67.6781 68.6230 69.2978 69.6828 70.9060 71.6068 72.2928 72.6535 73.3859 73.9358 74.1795 75.6313 76.6253 78.6954 82.9084 87.7390 89.1344 89.2369 270.4815 687.2099 689.3232 691.4231 693.2506 694.2608 695.0505 697.7048 889.9036 891.2300 898.8800 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.885888 0.487398 0.490189 0.457086 -0.886329 0.471886 -0.781814 0.501680 0.436559 0.454850 -0.858313 0.451359 -0.843973 0.458047 0.435183 -0.893285 0.456496 0.466102 -0.858734 0.435963 0.476614 0.726353 -0.413064 -0.362447 -0.421919 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 O H H H O H O H H H O H O H H O H H 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5632 0.4928 0.5704 0.2284 0.2880 0.1163 0.6910 0.6169 0.7891 0.1210 0.1830 0.1966 0.7639 0.7910 0.7547 0.7239 0.7885 0.1566 0.6868 0.6507 0.7913 0.6808 0.1053 0.9007 1.0188 0.8270 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 20 24 21 22 21 23 21 24 -0.010568701 -857.902341181403 13.46612 -12.47667 0.98946 10.61786 -10.74928 -0.13142 -3.15302 2.56583 -0.58720 1.15806 2.94355 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6305,1.5504,1.7867;1.3247,.8111,1.9174;.907,2.0362,.8721;2.5883,-.2987,.8528;2.5712,.0697,-.976;1.978,-.5668,-1.4577;-1.5146,.3897,.9897;-.2508,1.0876,1.5808;3.4008,.0857,-1.4577;-2.2837,.3919,1.5652;2.3255,-.3644,1.7915;1.7407,-1.1301,1.815;-1.3035,2.29,-1.3508;-1.6393,1.7641,-.6115;-1.4351,1.7218,-2.1132;1.2239,2.4619,-.4209;1.7333,1.7196,-.8;.3624,2.4978,-.901;.9388,-1.575,-2.2489;1.0185,-2.4703,-1.9109;.0567,-1.2927,-1.9521;-1.3442,-.9408,.3565;-.0735,-1.4489,.6692;-2.3266,-1.8061,.7701;-1.3913,-.7646,-1.0554; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 828.6196492440 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 2.145e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.019 sec Total time needed 0.030 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 4 179.80200959999996 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46.3161 46.5981 46.6688 47.2844 47.3283 47.5606 47.7056 47.7464 47.8016 47.9481 48.1122 48.2048 48.3111 48.3435 48.4212 48.8332 49.0361 49.1172 49.3469 50.4390 50.6425 50.9501 51.2909 51.7412 51.8882 52.5653 52.8066 53.5571 53.7317 54.3213 56.5523 61.5061 64.9656 65.7513 66.0416 66.3074 67.6752 68.6204 69.2959 69.6814 70.9051 71.6073 72.2936 72.6535 73.3839 73.9316 74.1802 75.6287 76.6240 78.6915 82.9066 87.7368 89.1337 89.2349 270.4803 687.2091 689.3248 691.4234 693.2478 694.2597 695.0482 697.7035 889.9015 891.2284 898.8781 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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.885866 0.487389 0.490178 0.457061 -0.886345 0.471880 -0.781839 0.501693 0.436570 0.454873 -0.858327 0.451384 -0.843953 0.458026 0.435171 -0.893291 0.456495 0.466087 -0.858724 0.435970 0.476589 0.726382 -0.413051 -0.362442 -0.421909 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 O H H H O H O H H H O H O H H O H H O H H B F F F 8.8859 0.5126 0.5098 0.5429 8.8863 0.5281 8.7818 0.4983 0.5634 0.5451 8.8583 0.5486 8.8440 0.5420 0.5648 8.8933 0.5435 0.5339 8.8587 0.5640 0.5234 4.2736 9.4131 9.3624 9.4219 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 5.0000 9.0000 9.0000 9.0000 -0.8859 0.4874 0.4902 0.4571 -0.8863 0.4719 -0.7818 0.5017 0.4366 0.4549 -0.8583 0.4514 -0.8440 0.4580 0.4352 -0.8933 0.4565 0.4661 -0.8587 0.4360 0.4766 0.7264 -0.4131 -0.3624 -0.4219 1.7027 0.7922 0.7797 0.8099 1.6816 0.8041 1.8594 0.7743 0.7912 0.7755 1.7165 0.7949 1.7044 0.7977 0.7965 1.6815 0.8115 0.8086 1.6991 0.7924 0.7901 3.6212 0.9891 1.0550 0.9855 1.7027 0.7922 0.7797 0.8099 1.6816 0.8041 1.8594 0.7743 0.7912 0.7755 1.7165 0.7949 1.7044 0.7977 0.7965 1.6815 0.8115 0.8086 1.6991 0.7924 0.7901 3.6212 0.9891 1.0550 0.9855 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 0.5632 0.4929 0.5703 0.2284 0.2880 0.1163 0.6911 0.6169 0.7891 0.1209 0.1830 0.1967 0.7639 0.7910 0.7546 0.7239 0.7885 0.1566 0.6868 0.6507 0.7913 0.6808 0.1053 0.9007 1.0188 0.8270 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 20 24 21 22 21 23 21 24 -0.010568938 -857.902347048103 13.46673 -12.47624 0.99049 10.61949 -10.75023 -0.13074 -3.15482 2.56795 -0.58687 1.15870 2.94518 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6305,1.5505,1.7867;1.3247,.8111,1.9174;.9072,2.0361,.8722;2.5879,-.2988,.8527;2.5712,.0699,-.9761;1.9779,-.5667,-1.4577;-1.5146,.3896,.9899;-.2508,1.0876,1.5807;3.4008,.0858,-1.4578;-2.2837,.3919,1.5653;2.3255,-.3643,1.7915;1.7409,-1.1301,1.8155;-1.303,2.2896,-1.3513;-1.6393,1.764,-.612;-1.4349,1.7214,-2.1137;1.2241,2.4621,-.4208;1.7334,1.7197,-.7998;.3626,2.498,-.9007;.9386,-1.5745,-2.249;1.0185,-2.47,-1.9115;.0564,-1.2926,-1.9521;-1.3443,-.941,.3568;-.0735,-1.4491,.6692;-2.3266,-1.8062,.7706;-1.3916,-.7649,-1.0552; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 828.6056984657 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 2.145e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.006 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 4 179.80200959999996 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45.9009 46.3167 46.5983 46.6696 47.2855 47.3288 47.5611 47.7069 47.7477 47.8024 47.9487 48.1123 48.2042 48.3116 48.3437 48.4212 48.8336 49.0366 49.1176 49.3483 50.4401 50.6431 50.9503 51.2905 51.7416 51.8888 52.5662 52.8067 53.5570 53.7330 54.3225 56.5533 61.5066 64.9656 65.7500 66.0420 66.3100 67.6761 68.6216 69.2976 69.6824 70.9060 71.6084 72.2948 72.6532 73.3853 73.9351 74.1795 75.6318 76.6266 78.6921 82.9072 87.7369 89.1348 89.2359 270.4806 687.2093 689.3224 691.4234 693.2488 694.2621 695.0507 697.7046 889.9038 891.2289 898.8789 -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 O H H H O H O H H H O H O H H O H H O H H B F F F -0.885886 0.487393 0.490160 0.457067 -0.886341 0.471877 -0.781831 0.501707 0.436571 0.454864 -0.858322 0.451387 -0.843957 0.458024 0.435191 -0.893286 0.456488 0.466083 -0.858725 0.435965 0.476593 0.726388 -0.413052 -0.362455 -0.421900 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 O H H H O H O H H H O H O H H O H H 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5631 0.4929 0.5703 0.2284 0.2880 0.1163 0.6911 0.6169 0.7891 0.1209 0.1830 0.1967 0.7639 0.7910 0.7546 0.7240 0.7885 0.1565 0.6869 0.6507 0.7913 0.6808 0.1053 0.9007 1.0188 0.8270 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 20 24 21 22 21 23 21 24 -0.010568426 -857.902341090664 13.46745 -12.47755 0.98989 10.62071 -10.75182 -0.13111 -3.15696 2.56990 -0.58706 1.15833 2.94423 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6304,1.5504,1.787;1.3246,.811,1.9175;.9071,2.0363,.8729;2.5878,-.299,.8527;2.5713,.07,-.9759;1.9776,-.5657,-1.4581;-1.5143,.3894,.9902;-.2509,1.0873,1.5807;3.4007,.086,-1.4579;-2.2834,.3922,1.5656;2.3251,-.3644,1.7914;1.7404,-1.1301,1.8153;-1.3022,2.2887,-1.3526;-1.6391,1.763,-.6136;-1.433,1.7205,-2.1151;1.2244,2.4626,-.4204;1.7342,1.7204,-.7993;.3632,2.4982,-.9007;.9378,-1.5731,-2.2494;1.0182,-2.469,-1.9128;.0556,-1.292,-1.9519;-1.3445,-.9415,.3576;-.0735,-1.4495,.6694;-2.3266,-1.8064,.7726;-1.3927,-.7662,-1.0543; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 828.5790587005 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 2.145e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.023 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 4 179.80200959999996 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0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.5631 0.4931 0.5702 0.2285 0.2878 0.1163 0.6911 0.6170 0.7891 0.1209 0.1830 0.1968 0.7639 0.7910 0.7546 0.7240 0.7886 0.1565 0.6869 0.6508 0.7913 0.6808 0.1053 0.9007 1.0188 0.8271 0 1 0 2 0 7 1 10 2 15 3 4 3 10 4 5 4 8 4 16 5 18 6 7 6 9 6 21 10 11 12 13 12 14 12 17 15 16 15 17 18 19 18 20 20 24 21 22 21 23 21 24 -0.010567734 -857.902345286318 13.47096 -12.47988 0.99108 10.62602 -10.75654 -0.13052 -3.16627 2.57682 -0.58946 1.16049 2.94972 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 4s 8s4p1d 8s4p1d 4s2p1d 2s 4s2p1d 4s2p1d 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 O H H H O H O H H H O H O H H O H H O H H B F F F 1 2 2 2 1 2 1 2 2 2 1 2 1 2 2 1 2 2 1 2 2 3 4 4 4 179.80200959999996 AuxInfo=1/0/N:22,23,24,25,7;1;11;5;13;16;19/E:(2,3,4);;;;;;/CRV:1.4;1.3;;;;;/rA:25nO3HHHOHOHHHOHOHHOHHOHHB4FFF/rB:s1;s1;;;s5;;s1;s5;s7;s4;s11;;s13;s13;;s16;s16;;s19;s19;s7;s22;s22;s22;/rC:.6304,1.5504,1.787;1.3246,.811,1.9175;.9071,2.0363,.8729;2.5878,-.299,.8527;2.5713,.07,-.9759;1.9776,-.5657,-1.4581;-1.5143,.3894,.9902;-.2509,1.0873,1.5807;3.4007,.086,-1.4579;-2.2834,.3922,1.5656;2.3251,-.3644,1.7914;1.7404,-1.1301,1.8153;-1.3022,2.2887,-1.3526;-1.6391,1.763,-.6136;-1.433,1.7205,-2.1151;1.2244,2.4626,-.4204;1.7342,1.7204,-.7993;.3632,2.4982,-.9007;.9378,-1.5731,-2.2494;1.0182,-2.469,-1.9128;.0556,-1.292,-1.9519;-1.3445,-.9415,.3576;-.0735,-1.4495,.6694;-2.3266,-1.8064,.7726;-1.3927,-.7662,-1.0543; 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 693 RIJ-ON(X) (HFX calculated with O(N)) on functions 693 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 102 Dim 193 ENuc 828.5790587005 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 2.145e-02 Time for diagonalization 0.010 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.023 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 4 179.80200959999996 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