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:1.0696,1.4564,1.1359;1.5915,.9573,1.8592;1.5499,1.317,.2001;3.1607,-.0842,2.8843;.2611,1.9119,-2.7387;.0508,1.3603,-3.4945;-1.1263,.1647,.9691;.1498,1.0146,1.0748;-.5242,1.868,-2.17;-1.7549,.4113,1.6534;2.2052,-.0037,2.8675;1.8367,-.8819,2.5888;1.3634,-1.7129,-.9339;1.5271,-2.4421,-1.5357;.4315,-1.444,-1.0652;2.1241,1.0184,-1.0549;2.0849,.0519,-1.1531;1.5263,1.387,-1.7543;1.003,-2.1175,1.8358;.08,-1.8421,1.8347;1.2457,-2.1168,.8939;-1.8185,.1225,-.3364;-3.1078,-.3218,-.1947;-1.7955,1.3997,-.9346;-1.0769,-.7548,-1.1794; 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 815.4738281962 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 1.894e-02 Time for diagonalization 0.011 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 0.020 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:1.0696,1.4564,1.1359;1.5915,.9573,1.8592;1.5499,1.317,.2001;3.1607,-.0842,2.8843;.2611,1.9119,-2.7387;.0508,1.3603,-3.4945;-1.1263,.1647,.9691;.1498,1.0146,1.0748;-.5242,1.868,-2.17;-1.7549,.4113,1.6534;2.2052,-.0037,2.8675;1.8367,-.8819,2.5888;1.3634,-1.7129,-.9339;1.5271,-2.4421,-1.5357;.4315,-1.444,-1.0652;2.1241,1.0184,-1.0549;2.0849,.0519,-1.1531;1.5263,1.387,-1.7543;1.003,-2.1175,1.8358;.08,-1.8421,1.8347;1.2457,-2.1168,.8939;-1.8185,.1225,-.3364;-3.1078,-.3218,-.1947;-1.7955,1.3997,-.9346;-1.0769,-.7548,-1.1794; -857.98096663 815.47382820 -1673.45479483 -2814.11813692 1140.66334209 -1710.77508112 852.79411449 2.00608219 50.999973070707 50.999973070707 101.999946141414 -54.239727308648 -4.638546237619 -58.878273546267 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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-530.8651 -530.7524 -530.7280 -530.6417 -191.9488 -35.4642 -34.2713 -33.9868 -32.3450 -31.4365 -31.1432 -30.9215 -30.5779 -30.5078 -30.2505 -17.7807 -17.7432 -17.5815 -17.1989 -16.9975 -16.8034 -16.5723 -16.5102 -15.6988 -15.1024 -14.9500 -14.0862 -13.6995 -13.3221 -13.0350 -12.9225 -12.8548 -12.6496 -12.4352 -12.2201 -11.9182 -11.8446 -11.2817 -11.1627 -11.0591 -10.9318 -10.7797 -10.5127 -10.4420 -10.3223 2.1181 3.1777 3.3989 3.6943 4.6533 5.2052 6.2828 6.3667 6.8057 6.9235 7.7226 8.2273 8.4928 8.9787 9.0375 9.3067 9.9334 10.9463 12.2233 12.8624 14.0934 15.1775 20.2151 21.3491 21.9808 22.4820 22.8702 23.3380 23.5901 24.0738 24.1820 24.4105 25.0520 25.3432 25.5907 26.0093 26.4152 26.5144 27.0787 27.7492 28.0698 28.1867 29.0124 29.3964 29.7214 29.9765 30.6572 30.8092 31.4048 31.6839 31.9820 32.2015 32.3453 32.6083 32.7724 33.4034 33.6103 34.2368 34.3580 34.5032 35.0962 35.6719 36.0052 36.3533 36.7164 37.0372 37.1084 37.5256 38.0070 38.5706 39.2661 40.3496 41.3605 42.0280 45.2124 45.9319 46.1890 46.4685 46.7243 46.9480 47.2926 47.5058 47.6068 47.6793 47.7525 47.8188 47.9388 48.1565 48.2046 48.2568 48.4181 48.5281 48.8453 49.1313 49.3137 49.5049 49.9559 50.2714 50.8954 51.0665 51.7805 52.2433 52.5465 53.1273 53.3865 53.7939 54.5470 56.7087 61.5971 65.3914 66.3135 66.8847 67.5188 68.5866 68.7067 68.9325 69.4843 70.6713 71.7807 72.9311 73.2537 73.7342 74.4333 75.0625 75.9983 77.9917 79.0703 83.2795 87.7625 89.2388 89.3907 270.7922 688.2089 689.3680 691.6705 692.5857 694.4304 695.4733 698.0373 890.0447 891.5109 898.9754 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 -0.898922 0.488891 0.495295 0.435593 -0.855373 0.430232 -0.773327 0.506411 0.472165 0.451153 -0.871368 0.467570 -0.877265 0.440595 0.477138 -0.896913 0.451377 0.472688 -0.865550 0.439684 0.450633 0.737947 -0.358283 -0.401633 -0.418738 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 8.8989 0.5111 0.5047 0.5644 8.8554 0.5698 8.7733 0.4936 0.5278 0.5488 8.8714 0.5324 8.8773 0.5594 0.5229 8.8969 0.5486 0.5273 8.8655 0.5603 0.5494 4.2621 9.3583 9.4016 9.4187 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 -0.8989 0.4889 0.4953 0.4356 -0.8554 0.4302 -0.7733 0.5064 0.4722 0.4512 -0.8714 0.4676 -0.8773 0.4406 0.4771 -0.8969 0.4514 0.4727 -0.8655 0.4397 0.4506 0.7379 -0.3583 -0.4016 -0.4187 1.6773 0.7911 0.7766 0.7930 1.6916 0.7963 1.8669 0.7687 0.7926 0.7760 1.6812 0.8056 1.6911 0.7889 0.7897 1.6774 0.8130 0.8031 1.6834 0.8020 0.8145 3.5971 1.0569 1.0114 0.9858 1.6773 0.7911 0.7766 0.7930 1.6916 0.7963 1.8669 0.7687 0.7926 0.7760 1.6812 0.8056 1.6911 0.7889 0.7897 1.6774 0.8130 0.8031 1.6834 0.8020 0.8145 3.5971 1.0569 1.0114 0.9858 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 0.5599 0.4963 0.5489 0.2276 0.2796 0.7901 0.7963 0.6907 0.1661 0.2118 0.7664 0.8145 0.6300 0.1733 0.7869 0.6527 0.1042 0.1121 0.1261 0.7054 0.6354 0.7689 0.7023 1.0225 0.8750 0.8162 0 1 0 2 0 7 1 10 2 15 3 10 4 5 4 8 4 17 6 7 6 9 6 21 10 11 11 18 12 13 12 14 12 16 12 20 14 24 15 16 15 17 18 19 18 20 21 22 21 23 21 24 -0.010366766 -857.900378292449 19.66344 -17.98374 1.67971 -1.72290 0.69685 -1.02605 4.74749 -4.88660 -0.13911 1.97321 5.01549 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:1.0692,1.4563,1.1362;1.5918,.957,1.8587;1.5492,1.3177,.2;3.1608,-.0849,2.884;.2607,1.9125,-2.7398;.0521,1.357,-3.4933;-1.1263,.1638,.9693;.1496,1.0142,1.0753;-.5238,1.8671,-2.1705;-1.7548,.4099,1.654;2.2053,-.0037,2.8673;1.8359,-.882,2.5898;1.3629,-1.7122,-.9339;1.5276,-2.441,-1.5358;.4315,-1.4428,-1.067;2.1237,1.0195,-1.0549;2.0858,.0527,-1.1517;1.526,1.3859,-1.7555;1.003,-2.1175,1.8356;.0801,-1.8418,1.8341;1.2462,-2.1163,.8938;-1.8186,.1228,-.3361;-3.1083,-.3198,-.1943;-1.7941,1.4,-.9338;-1.0783,-.7552,-1.1794; 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 815.4831129891 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 1.893e-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 0.007 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:1.0692,1.4563,1.1362;1.5918,.957,1.8587;1.5492,1.3177,.2;3.1608,-.0849,2.884;.2607,1.9125,-2.7398;.0521,1.357,-3.4933;-1.1263,.1638,.9693;.1496,1.0142,1.0753;-.5238,1.8671,-2.1705;-1.7548,.4099,1.654;2.2053,-.0037,2.8673;1.8359,-.882,2.5898;1.3629,-1.7122,-.9339;1.5276,-2.441,-1.5358;.4315,-1.4428,-1.067;2.1237,1.0195,-1.0549;2.0858,.0527,-1.1517;1.526,1.3859,-1.7555;1.003,-2.1175,1.8356;.0801,-1.8418,1.8341;1.2462,-2.1163,.8938;-1.8186,.1228,-.3361;-3.1083,-.3198,-.1943;-1.7941,1.4,-.9338;-1.0783,-.7552,-1.1794; -857.98097658 815.48311299 -1673.46408957 -2814.13272370 1140.66863413 -1710.77614826 852.79517167 2.00608095 50.999972855692 50.999972855692 101.999945711383 -54.239795184950 -4.638551160283 -58.878346345233 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 0.0000 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46.4689 46.7235 46.9472 47.2908 47.5034 47.6040 47.6771 47.7507 47.8184 47.9361 48.1553 48.2047 48.2572 48.4188 48.5261 48.8448 49.1345 49.3126 49.5048 49.9533 50.2773 50.8952 51.0646 51.7738 52.2441 52.5461 53.1255 53.3876 53.8005 54.5467 56.7075 61.6014 65.3928 66.3107 66.8850 67.5173 68.5806 68.7095 68.9311 69.4838 70.6731 71.7815 72.9333 73.2543 73.7334 74.4288 75.0581 75.9915 77.9925 79.0666 83.2832 87.7666 89.2429 89.3949 270.7979 688.2081 689.3699 691.6715 692.5862 694.4266 695.4714 698.0357 890.0470 891.5126 898.9784 -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 -0.898868 0.488875 0.495340 0.435604 -0.855153 0.430107 -0.773307 0.506411 0.472163 0.451154 -0.871375 0.467574 -0.877265 0.440600 0.477122 -0.896794 0.451285 0.472489 -0.865598 0.439694 0.450656 0.737751 -0.358208 -0.401575 -0.418683 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 8.8989 0.5111 0.5047 0.5644 8.8552 0.5699 8.7733 0.4936 0.5278 0.5488 8.8714 0.5324 8.8773 0.5594 0.5229 8.8968 0.5487 0.5275 8.8656 0.5603 0.5493 4.2622 9.3582 9.4016 9.4187 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 -0.8989 0.4889 0.4953 0.4356 -0.8552 0.4301 -0.7733 0.5064 0.4722 0.4512 -0.8714 0.4676 -0.8773 0.4406 0.4771 -0.8968 0.4513 0.4725 -0.8656 0.4397 0.4507 0.7378 -0.3582 -0.4016 -0.4187 1.6773 0.7911 0.7765 0.7930 1.6919 0.7963 1.8669 0.7687 0.7926 0.7760 1.6812 0.8056 1.6911 0.7889 0.7897 1.6774 0.8130 0.8033 1.6834 0.8021 0.8145 3.5973 1.0569 1.0115 0.9858 1.6773 0.7911 0.7765 0.7930 1.6919 0.7963 1.8669 0.7687 0.7926 0.7760 1.6812 0.8056 1.6911 0.7889 0.7897 1.6774 0.8130 0.8033 1.6834 0.8021 0.8145 3.5973 1.0569 1.0115 0.9858 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 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AuxInfo=1/0/N: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:1.0692,1.4563,1.1362;1.5918,.957,1.8587;1.5492,1.3177,.2;3.1608,-.0849,2.884;.2607,1.9125,-2.7398;.0521,1.357,-3.4933;-1.1263,.1638,.9693;.1496,1.0142,1.0753;-.5238,1.8671,-2.1705;-1.7548,.4099,1.654;2.2053,-.0037,2.8673;1.8359,-.882,2.5898;1.3629,-1.7122,-.9339;1.5276,-2.441,-1.5358;.4315,-1.4428,-1.067;2.1237,1.0195,-1.0549;2.0858,.0527,-1.1517;1.526,1.3859,-1.7555;1.003,-2.1175,1.8356;.0801,-1.8418,1.8341;1.2462,-2.1163,.8938;-1.8186,.1228,-.3361;-3.1083,-.3198,-.1943;-1.7941,1.4,-.9338;-1.0783,-.7552,-1.1794; 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 815.4831129891 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 1.893e-02 Time for diagonalization 0.011 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.007 sec Total time needed 0.019 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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