Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 28 29 30 B F F F 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 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.748,-.6545,-1.0292;.5904,-1.4327,-2.1464;1.6799,-1.1818,-.1345;1.1929,.6394,-1.4434;-.553,-.5436,-.3164;-1.3307,.0324,-.7738;-.5369,-.2972,.703;-.8255,2.9023,.6389;1.6113,3.5657,-.0852;.7576,-3.0283,.6541;-.5886,.1014,2.0837;.325,.3915,2.3134;-2.2828,.9202,-1.2523;-1.9536,1.2299,-2.12;-.7834,-.7149,2.6117;-2.2281,1.6713,-.6144;1.1462,2.8042,.2671;1.1813,2.1179,-.4184;-1.7484,2.6403,.7655;-1.7143,2.0023,1.4877;-.0044,-3.5418,.94;-.6458,-3.4171,.2358;-.9074,1.3642,-3.5942;-1.0692,.5803,-4.1246;-.0312,1.227,-3.222;-.9738,-2.2798,3.1711;-.4764,-2.5585,3.9415;-.6578,-2.8307,2.4247;1.9616,.9427,2.2711;2.4011,.3005,1.7064;1.858,1.732,1.7168; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1093.1004943199 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 1.695e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.748,-.6545,-1.0292;.5904,-1.4327,-2.1464;1.6799,-1.1818,-.1345;1.1929,.6394,-1.4434;-.553,-.5436,-.3164;-1.3307,.0324,-.7738;-.5369,-.2972,.703;-.8255,2.9023,.6389;1.6113,3.5657,-.0852;.7576,-3.0283,.6541;-.5886,.1014,2.0837;.325,.3915,2.3134;-2.2828,.9202,-1.2523;-1.9536,1.2299,-2.12;-.7834,-.7149,2.6117;-2.2281,1.6713,-.6144;1.1462,2.8042,.2671;1.1813,2.1179,-.4184;-1.7484,2.6403,.7655;-1.7143,2.0023,1.4877;-.0044,-3.5418,.94;-.6458,-3.4171,.2358;-.9074,1.3642,-3.5942;-1.0692,.5803,-4.1246;-.0312,1.227,-3.222;-.9738,-2.2798,3.1711;-.4764,-2.5585,3.9415;-.6578,-2.8307,2.4247;1.9616,.9427,2.2711;2.4011,.3005,1.7064;1.858,1.732,1.7168; -1010.54798285 1093.10049432 -2103.64847717 -3578.39114500 1474.74266783 -2014.98607456 1004.43809171 2.00608289 60.999929316811 60.999929316811 121.999858633621 -64.257499040280 -5.526674877692 -69.784173917972 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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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 0.0000 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 0.0000 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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -682.3047 -682.0412 -681.6057 -531.4347 -531.1323 -531.0132 -530.8396 -530.7055 -530.5616 -530.5552 -530.4519 -530.3848 -192.5285 -35.9876 -34.7909 -34.5415 -31.5550 -31.4147 -31.0702 -30.9285 -30.8088 -30.5479 -30.4786 -30.2365 -29.9811 -18.0299 -17.4802 -17.3405 -16.8184 -16.7335 -16.6392 -16.5865 -16.5295 -16.3401 -16.2523 -16.1445 -15.5695 -15.2646 -13.8423 -13.6644 -13.5148 -13.2742 -13.1601 -12.9272 -12.7971 -12.7402 -12.5723 -12.3993 -12.1507 -12.0335 -11.8769 -11.8119 -11.4391 -11.1567 -10.7805 -10.6371 -10.5318 -10.4050 -10.3401 -10.2294 -10.0712 2.0376 2.9123 3.0017 3.9383 3.9697 4.2651 5.1216 5.6637 6.0475 6.2432 6.5338 6.9902 7.3594 7.5068 7.9585 8.2581 8.6502 8.8776 9.2671 9.5051 10.1118 11.0410 11.5680 13.1238 14.4611 14.8605 21.2415 22.3178 22.3293 22.5367 22.6776 23.2057 23.3150 23.7395 23.9916 24.2326 24.5502 24.6977 25.1067 25.2564 25.3480 26.1030 26.2889 26.4501 26.7082 26.9593 27.2462 27.6312 27.8136 28.5206 28.7032 28.8981 29.1415 29.4512 29.8788 29.9480 30.2576 30.3857 30.6713 31.0370 31.0620 31.4597 31.5883 32.0608 32.3803 32.6687 32.9464 33.0117 33.5824 33.7817 34.0416 34.3737 34.8752 35.0880 35.5257 35.5819 36.1588 36.3300 37.0643 37.3166 37.5034 37.6340 38.6420 39.2092 39.5013 40.4988 41.7444 42.0839 44.7595 45.5608 45.8344 46.9838 47.1296 47.2687 47.4373 47.5647 47.6659 47.6942 47.8574 47.9908 48.0775 48.1542 48.1771 48.2530 48.3673 48.3968 48.4628 48.5535 48.5892 48.6354 48.7296 48.8590 48.9171 49.0121 49.1461 49.5152 49.7083 50.6028 51.1006 51.8237 52.2627 52.5312 52.9472 53.1790 53.4733 53.9621 54.0431 54.6588 56.4932 56.8211 60.6921 64.8544 65.2748 65.7940 66.1104 66.9415 67.5386 68.3245 68.5916 69.2372 69.5814 70.2332 71.9506 72.2766 72.4483 72.6959 72.9027 73.7882 73.9426 74.1209 75.7503 77.6589 81.4358 83.1766 88.1294 88.6477 89.3916 270.1081 687.2948 688.1353 688.7890 690.8153 691.4978 693.0884 694.3446 696.4265 699.5110 890.4800 891.6323 899.7083 -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 27 28 29 30 B F F F 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 0.726295 -0.356920 -0.397413 -0.423952 -0.823939 0.511265 0.505086 0.440545 0.439483 0.457638 -0.930863 0.460134 -0.898949 0.459621 0.474565 0.463696 -0.866580 0.466907 -0.862872 0.441942 -0.839348 0.445347 -0.830692 0.437698 0.451076 -0.866250 0.425424 0.456907 -0.851786 0.437871 0.448064 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 B F F F 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 4.2737 9.3569 9.3974 9.4240 8.8239 0.4887 0.4949 0.5595 0.5605 0.5424 8.9309 0.5399 8.8989 0.5404 0.5254 0.5363 8.8666 0.5331 8.8629 0.5581 8.8393 0.5547 8.8307 0.5623 0.5489 8.8662 0.5746 0.5431 8.8518 0.5621 0.5519 5.0000 9.0000 9.0000 9.0000 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 0.7263 -0.3569 -0.3974 -0.4240 -0.8239 0.5113 0.5051 0.4405 0.4395 0.4576 -0.9309 0.4601 -0.8989 0.4596 0.4746 0.4637 -0.8666 0.4669 -0.8629 0.4419 -0.8393 0.4453 -0.8307 0.4377 0.4511 -0.8662 0.4254 0.4569 -0.8518 0.4379 0.4481 3.6279 1.0577 1.0097 0.9882 1.7908 0.7566 0.7666 0.8176 0.7899 0.7916 1.6562 0.8144 1.6797 0.8108 0.8034 0.8109 1.6891 0.7962 1.6814 0.8047 1.7056 0.7859 1.7076 0.7899 0.7954 1.6700 0.8002 0.8129 1.6952 0.8000 0.8127 3.6279 1.0577 1.0097 0.9882 1.7908 0.7566 0.7666 0.8176 0.7899 0.7916 1.6562 0.8144 1.6797 0.8108 0.8034 0.8109 1.6891 0.7962 1.6814 0.8047 1.7056 0.7859 1.7076 0.7899 0.7954 1.6700 0.8002 0.8129 1.6952 0.8000 0.8127 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 0.0000 0.0000 0.0000 1.0238 0.9022 0.8007 0.7772 0.1028 0.4580 0.4840 0.2915 0.2695 0.7312 0.7883 0.7422 0.6471 0.6288 0.1634 0.6756 0.6520 0.1323 0.1704 0.1561 0.6838 0.7583 0.7805 0.1403 0.7905 0.7496 0.7995 0.6707 0.7756 0.7154 0 1 0 2 0 3 0 4 3 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 28 12 13 12 15 13 22 14 25 15 18 16 17 18 19 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.013509905 -1010.455595403574 -8.07912 9.04801 0.96890 7.02948 -6.53908 0.49039 11.24699 -11.30538 -0.05838 1.08750 2.76420 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 28 29 30 B F F F 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 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.7461,-.6557,-1.0293;.5875,-1.4328,-2.147;1.678,-1.1848,-.1349;1.1923,.6389,-1.441;-.5546,-.545,-.3162;-1.3323,.0307,-.7737;-.5375,-.2969,.7024;-.8228,2.9039,.6401;1.6109,3.5663,-.0813;.7585,-3.023,.6511;-.5892,.101,2.0835;.3228,.397,2.313;-2.2829,.9196,-1.2532;-1.9532,1.231,-2.1199;-.7794,-.7148,2.6134;-2.23,1.67,-.6148;1.1442,2.8045,.268;1.1832,2.1183,-.417;-1.7454,2.6403,.764;-1.712,2.0043,1.4884;-.0002,-3.5403,.94;-.6438,-3.42,.2368;-.9083,1.3636,-3.5959;-1.0689,.5772,-4.123;-.0301,1.23,-3.2251;-.975,-2.2802,3.1696;-.4822,-2.5594,3.9426;-.6547,-2.8305,2.425;1.9613,.941,2.2702;2.4035,.3004,1.7057;1.8562,1.7302,1.716; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1093.1907240574 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 1.695e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.7461,-.6557,-1.0293;.5875,-1.4328,-2.147;1.678,-1.1848,-.1349;1.1923,.6389,-1.441;-.5546,-.545,-.3162;-1.3323,.0307,-.7737;-.5375,-.2969,.7024;-.8228,2.9039,.6401;1.6109,3.5663,-.0813;.7585,-3.023,.6511;-.5892,.101,2.0835;.3228,.397,2.313;-2.2829,.9196,-1.2532;-1.9532,1.231,-2.1199;-.7794,-.7148,2.6134;-2.23,1.67,-.6148;1.1442,2.8045,.268;1.1832,2.1183,-.417;-1.7454,2.6403,.764;-1.712,2.0043,1.4884;-.0002,-3.5403,.94;-.6438,-3.42,.2368;-.9083,1.3636,-3.5959;-1.0689,.5772,-4.123;-.0301,1.23,-3.2251;-.975,-2.2802,3.1696;-.4822,-2.5594,3.9426;-.6547,-2.8305,2.425;1.9613,.941,2.2702;2.4035,.3004,1.7057;1.8562,1.7302,1.716; -1010.54802595 1093.19072406 -2103.73875001 -3578.58156416 1474.84281415 -2014.98556549 1004.43753954 2.00608349 60.999934956138 60.999934956138 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30 B F F F 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 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.7438,-.6564,-1.0291;.5844,-1.4317,-2.1478;1.676,-1.1878,-.1355;1.1918,.6388,-1.4379;-.5568,-.546,-.3159;-1.3338,.0298,-.7738;-.5393,-.297,.7023;-.8202,2.9036,.639;1.6109,3.567,-.0778;.7599,-3.0171,.6491;-.5882,.1024,2.0834;.3261,.3915,2.3123;-2.2838,.9195,-1.2534;-1.9545,1.2298,-2.1206;-.7832,-.7131,2.6118;-2.2285,1.6705,-.6165;1.1442,2.8049,.2705;1.181,2.1198,-.4158;-1.7432,2.6418,.7644;-1.7094,2.0049,1.488;.0051,-3.5391,.9407;-.6408,-3.4236,.2388;-.909,1.3631,-3.598;-1.0686,.5738,-4.121;-.0296,1.2328,-3.2278;-.9754,-2.2794,3.1686;-.4864,-2.5603,3.9432;-.6532,-2.8294,2.4247;1.9619,.9415,2.2702;2.4046,.3003,1.7067;1.8563,1.7297,1.7145; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1093.2166455454 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 1.697e-02 Time for diagonalization 0.016 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 0.030 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 4 211.8008096 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H O H O H O H H O H H O H H 4.2734 9.3567 9.3981 9.4242 8.8234 0.4884 0.4947 0.5593 0.5603 0.5419 8.9309 0.5398 8.8986 0.5404 0.5254 0.5363 8.8663 0.5330 8.8635 0.5583 8.8400 0.5551 8.8302 0.5622 0.5493 8.8664 0.5746 0.5432 8.8517 0.5622 0.5520 5.0000 9.0000 9.0000 9.0000 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 0.7266 -0.3567 -0.3981 -0.4242 -0.8234 0.5116 0.5053 0.4407 0.4397 0.4581 -0.9309 0.4602 -0.8986 0.4596 0.4746 0.4637 -0.8663 0.4670 -0.8635 0.4417 -0.8400 0.4449 -0.8302 0.4378 0.4507 -0.8664 0.4254 0.4568 -0.8517 0.4378 0.4480 3.6275 1.0581 1.0091 0.9876 1.7916 0.7562 0.7665 0.8176 0.7897 0.7919 1.6561 0.8144 1.6801 0.8109 0.8034 0.8110 1.6899 0.7961 1.6806 0.8049 1.7049 0.7862 1.7080 0.7898 0.7954 1.6696 0.8002 0.8130 1.6953 0.7999 0.8127 3.6275 1.0581 1.0091 0.9876 1.7916 0.7562 0.7665 0.8176 0.7897 0.7919 1.6561 0.8144 1.6801 0.8109 0.8034 0.8110 1.6899 0.7961 1.6806 0.8049 1.7049 0.7862 1.7080 0.7898 0.7954 1.6696 0.8002 0.8130 1.6953 0.7999 0.8127 -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 0.0000 0.0000 -0.0000 1.0241 0.8999 0.8011 0.7778 0.1027 0.4583 0.4841 0.2909 0.2693 0.7306 0.7881 0.7405 0.6469 0.6291 0.1635 0.6760 0.6527 0.1320 0.1701 0.1555 0.6837 0.7585 0.7810 0.1404 0.7903 0.7506 0.7995 0.6708 0.7759 0.7151 0 1 0 2 0 3 0 4 3 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 28 12 13 12 15 13 22 14 25 15 18 16 17 18 19 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.013512815 -1010.455614079151 -8.04730 9.01789 0.97059 7.04890 -6.54976 0.49914 11.24651 -11.30421 -0.05770 1.09294 2.77803 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 28 29 30 B F F F 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 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.7421,-.6557,-1.0295;.5826,-1.4299,-2.149;1.6752,-1.1874,-.1372;1.1896,.6398,-1.4373;-.5581,-.5464,-.3158;-1.3351,.0294,-.7738;-.5402,-.2969,.7023;-.8185,2.9033,.6381;1.6117,3.5675,-.0756;.7612,-3.015,.6499;-.5882,.1028,2.0837;.326,.3923,2.3121;-2.2846,.9199,-1.2539;-1.9549,1.2296,-2.1212;-.7826,-.7129,2.612;-2.2282,1.6711,-.6171;1.1454,2.8049,.2724;1.1807,2.1206,-.4148;-1.7419,2.6426,.7642;-1.7083,2.0055,1.4875;.0082,-3.5392,.9419;-.6378,-3.4272,.2397;-.9092,1.3622,-3.5993;-1.0679,.5712,-4.1201;-.0304,1.2335,-3.2289;-.9767,-2.2797,3.168;-.4899,-2.5613,3.9438;-.6525,-2.8288,2.4242;1.9624,.9403,2.2698;2.4052,.2994,1.7063;1.857,1.7291,1.7148; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1093.2164413392 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 1.697e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.047 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.7421,-.6557,-1.0295;.5826,-1.4299,-2.149;1.6752,-1.1874,-.1372;1.1896,.6398,-1.4373;-.5581,-.5464,-.3158;-1.3351,.0294,-.7738;-.5402,-.2969,.7023;-.8185,2.9033,.6381;1.6117,3.5675,-.0756;.7612,-3.015,.6499;-.5882,.1028,2.0837;.326,.3923,2.3121;-2.2846,.9199,-1.2539;-1.9549,1.2296,-2.1212;-.7826,-.7129,2.612;-2.2282,1.6711,-.6171;1.1454,2.8049,.2724;1.1807,2.1206,-.4148;-1.7419,2.6426,.7642;-1.7083,2.0055,1.4875;.0082,-3.5392,.9419;-.6378,-3.4272,.2397;-.9092,1.3622,-3.5993;-1.0679,.5712,-4.1201;-.0304,1.2335,-3.2289;-.9767,-2.2797,3.168;-.4899,-2.5613,3.9438;-.6525,-2.8288,2.4242;1.9624,.9403,2.2698;2.4052,.2994,1.7063;1.857,1.7291,1.7148; -1010.54810253 1093.21644134 -2103.76454387 -3578.62151879 1474.85697492 -2014.98558891 1004.43748638 2.00608362 60.999938023450 60.999938023450 121.999876046900 -64.257419884129 -5.526675836597 -69.784095720726 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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-11.4458 -11.1653 -10.7816 -10.6322 -10.5260 -10.4044 -10.3403 -10.2247 -10.0665 2.0369 2.9215 2.9958 3.9366 3.9755 4.2712 5.1127 5.6906 6.0392 6.2479 6.5230 6.9995 7.3552 7.5242 7.9613 8.2617 8.6497 8.8650 9.2605 9.5100 10.1001 11.0356 11.5668 13.1006 14.4430 14.8491 21.2469 22.3116 22.3293 22.5369 22.6714 23.2009 23.3141 23.7447 23.9849 24.2556 24.5439 24.7085 25.1084 25.2432 25.3467 26.1062 26.2851 26.4637 26.7102 26.9663 27.2558 27.6385 27.8251 28.5452 28.7160 28.9076 29.1487 29.4515 29.8909 29.9460 30.2374 30.4024 30.6973 31.0301 31.0838 31.4534 31.5797 32.0532 32.3788 32.6824 32.9337 33.0143 33.5776 33.7820 34.0430 34.3725 34.8705 35.0886 35.5238 35.5871 36.1593 36.3285 37.0568 37.3129 37.4932 37.6414 38.6067 39.1825 39.5140 40.5209 41.7519 42.0820 44.7513 45.5644 45.8150 46.9866 47.1219 47.2645 47.4300 47.5548 47.6532 47.6891 47.8607 47.9916 48.0758 48.1619 48.1797 48.2567 48.3596 48.3981 48.4644 48.5467 48.5931 48.6264 48.7285 48.8537 48.8956 49.0011 49.1452 49.5816 49.7106 50.6005 51.1079 51.8145 52.2737 52.5313 52.9426 53.1833 53.4731 53.9676 54.0629 54.6651 56.4895 56.8100 60.6920 64.8335 65.3105 65.8260 66.1545 66.9382 67.5442 68.3002 68.6229 69.2207 69.5617 70.1955 71.9578 72.2532 72.4614 72.7094 72.9317 73.7890 73.9376 74.1012 75.7502 77.6429 81.4218 83.1790 88.0785 88.6483 89.3816 270.0900 687.3007 688.1432 688.7735 690.8335 691.5201 693.1123 694.3362 696.4149 699.4999 890.4647 891.6164 899.6872 -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 27 28 29 30 B F F F 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 0.726312 -0.356635 -0.398100 -0.424094 -0.823266 0.511631 0.505267 0.440628 0.439771 0.458074 -0.930923 0.460208 -0.898552 0.459522 0.474535 0.463603 -0.866328 0.467024 -0.863513 0.441685 -0.839975 0.444814 -0.830047 0.437777 0.450652 -0.866498 0.425437 0.456809 -0.851752 0.437835 0.448098 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 B F F F 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 4.2737 9.3566 9.3981 9.4241 8.8233 0.4884 0.4947 0.5594 0.5602 0.5419 8.9309 0.5398 8.8986 0.5405 0.5255 0.5364 8.8663 0.5330 8.8635 0.5583 8.8400 0.5552 8.8300 0.5622 0.5493 8.8665 0.5746 0.5432 8.8518 0.5622 0.5519 5.0000 9.0000 9.0000 9.0000 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 0.7263 -0.3566 -0.3981 -0.4241 -0.8233 0.5116 0.5053 0.4406 0.4398 0.4581 -0.9309 0.4602 -0.8986 0.4595 0.4745 0.4636 -0.8663 0.4670 -0.8635 0.4417 -0.8400 0.4448 -0.8300 0.4378 0.4507 -0.8665 0.4254 0.4568 -0.8518 0.4378 0.4481 3.6279 1.0582 1.0091 0.9878 1.7918 0.7562 0.7665 0.8177 0.7896 0.7919 1.6561 0.8144 1.6802 0.8109 0.8034 0.8111 1.6901 0.7961 1.6805 0.8049 1.7049 0.7862 1.7082 0.7898 0.7954 1.6695 0.8002 0.8131 1.6952 0.7999 0.8127 3.6279 1.0582 1.0091 0.9878 1.7918 0.7562 0.7665 0.8177 0.7896 0.7919 1.6561 0.8144 1.6802 0.8109 0.8034 0.8111 1.6901 0.7961 1.6805 0.8049 1.7049 0.7862 1.7082 0.7898 0.7954 1.6695 0.8002 0.8131 1.6952 0.7999 0.8127 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 0.0000 0.0000 -0.0000 1.0241 0.8998 0.8014 0.7779 0.1027 0.4585 0.4842 0.2908 0.2693 0.7306 0.7880 0.7404 0.6469 0.6291 0.1635 0.6761 0.6528 0.1320 0.1701 0.1554 0.6837 0.7585 0.7811 0.1404 0.7903 0.7507 0.7995 0.6707 0.7759 0.7149 0 1 0 2 0 3 0 4 3 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 28 12 13 12 15 13 22 14 25 15 18 16 17 18 19 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.013512566 -1010.455622596999 -8.03362 9.00606 0.97244 7.04002 -6.54246 0.49756 11.25277 -11.30945 -0.05668 1.09381 2.78025 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 28 29 30 B F F F 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 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.7372,-.6538,-1.0309;.5767,-1.4249,-2.1521;1.6719,-1.1875,-.1412;1.1837,.6425,-1.4352;-.5621,-.5473,-.3155;-1.3387,.0286,-.7737;-.5429,-.2965,.7024;-.8135,2.9042,.6382;1.6143,3.5689,-.0686;.7656,-3.0076,.6511;-.5879,.104,2.084;.3274,.391,2.3115;-2.2869,.9213,-1.2553;-1.9564,1.2299,-2.1228;-.7839,-.7114,2.6121;-2.2288,1.6729,-.6191;1.1473,2.8055,.2768;1.1835,2.1222,-.4115;-1.7375,2.6442,.762;-1.7063,2.0083,1.4862;.0189,-3.5387,.9462;-.6283,-3.4393,.2431;-.9112,1.3587,-3.603;-1.0661,.5624,-4.1171;-.0321,1.2373,-3.2328;-.9799,-2.2798,3.1653;-.5005,-2.5638,3.9452;-.6503,-2.8283,2.423;1.9636,.9376,2.2689;2.4068,.297,1.7055;1.8584,1.7271,1.7147; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1093.2828065880 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 1.699e-02 Time for diagonalization 0.016 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 0.029 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.7372,-.6538,-1.0309;.5767,-1.4249,-2.1521;1.6719,-1.1875,-.1412;1.1837,.6425,-1.4352;-.5621,-.5473,-.3155;-1.3387,.0286,-.7737;-.5429,-.2965,.7024;-.8135,2.9042,.6382;1.6143,3.5689,-.0686;.7656,-3.0076,.6511;-.5879,.104,2.084;.3274,.391,2.3115;-2.2869,.9213,-1.2553;-1.9564,1.2299,-2.1228;-.7839,-.7114,2.6121;-2.2288,1.6729,-.6191;1.1473,2.8055,.2768;1.1835,2.1222,-.4115;-1.7375,2.6442,.762;-1.7063,2.0083,1.4862;.0189,-3.5387,.9462;-.6283,-3.4393,.2431;-.9112,1.3587,-3.603;-1.0661,.5624,-4.1171;-.0321,1.2373,-3.2328;-.9799,-2.2798,3.1653;-.5005,-2.5638,3.9452;-.6503,-2.8283,2.423;1.9636,.9376,2.2689;2.4068,.297,1.7055;1.8584,1.7271,1.7147; -1010.54819245 1093.28280659 -2103.83099904 -3578.76184492 1474.93084589 -2014.98637990 1004.43818745 2.00608301 60.999945239787 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-11.4451 -11.1672 -10.7784 -10.6291 -10.5238 -10.4023 -10.3362 -10.2190 -10.0602 2.0393 2.9229 3.0004 3.9355 3.9766 4.2750 5.1163 5.7034 6.0404 6.2480 6.5206 7.0049 7.3547 7.5317 7.9650 8.2646 8.6530 8.8644 9.2617 9.5135 10.0947 11.0317 11.5680 13.0910 14.4403 14.8507 21.2538 22.3097 22.3424 22.5372 22.6732 23.1997 23.3129 23.7479 23.9832 24.2668 24.5414 24.7184 25.1047 25.2353 25.3484 26.1144 26.2817 26.4678 26.7157 26.9652 27.2634 27.6393 27.8326 28.5562 28.7158 28.9160 29.1518 29.4465 29.8965 29.9463 30.2263 30.4170 30.7118 31.0229 31.0989 31.4465 31.5793 32.0493 32.3835 32.6936 32.9272 33.0165 33.5703 33.7843 34.0452 34.3768 34.8735 35.0834 35.5227 35.5979 36.1646 36.3282 37.0587 37.3078 37.4821 37.6482 38.5900 39.1707 39.5269 40.5328 41.7525 42.0851 44.7552 45.5727 45.8242 46.9903 47.1204 47.2673 47.4275 47.5536 47.6506 47.6917 47.8643 47.9960 48.0776 48.1625 48.1837 48.2626 48.3614 48.4023 48.4667 48.5506 48.5988 48.6315 48.7307 48.8539 48.8988 48.9997 49.1490 49.6091 49.7146 50.5988 51.1135 51.8118 52.2773 52.5351 52.9412 53.1866 53.4672 53.9675 54.0754 54.6665 56.4924 56.8219 60.7014 64.8438 65.3319 65.8424 66.1763 66.9521 67.5637 68.2889 68.6347 69.2171 69.5588 70.1869 71.9570 72.2643 72.4708 72.7129 72.9467 73.7907 73.9386 74.0944 75.7435 77.6180 81.3950 83.1889 88.0800 88.6593 89.3890 270.1016 687.3042 688.1481 688.7689 690.8392 691.5312 693.1279 694.3339 696.4086 699.4936 890.4679 891.6208 899.6865 -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 27 28 29 30 B F F F 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 0.725654 -0.356587 -0.398111 -0.423757 -0.822812 0.511751 0.505297 0.440748 0.439847 0.458315 -0.930868 0.460254 -0.898417 0.459469 0.474500 0.463585 -0.866193 0.467135 -0.863847 0.441585 -0.840259 0.444618 -0.829903 0.437852 0.450557 -0.866704 0.425368 0.456789 -0.851798 0.437780 0.448151 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 B F F F 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 4.2743 9.3566 9.3981 9.4238 8.8228 0.4882 0.4947 0.5593 0.5602 0.5417 8.9309 0.5397 8.8984 0.5405 0.5255 0.5364 8.8662 0.5329 8.8638 0.5584 8.8403 0.5554 8.8299 0.5621 0.5494 8.8667 0.5746 0.5432 8.8518 0.5622 0.5518 5.0000 9.0000 9.0000 9.0000 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 0.7257 -0.3566 -0.3981 -0.4238 -0.8228 0.5118 0.5053 0.4407 0.4398 0.4583 -0.9309 0.4603 -0.8984 0.4595 0.4745 0.4636 -0.8662 0.4671 -0.8638 0.4416 -0.8403 0.4446 -0.8299 0.4379 0.4506 -0.8667 0.4254 0.4568 -0.8518 0.4378 0.4482 3.6287 1.0582 1.0092 0.9881 1.7926 0.7561 0.7665 0.8177 0.7896 0.7920 1.6562 0.8143 1.6804 0.8109 0.8034 0.8110 1.6906 0.7959 1.6800 0.8049 1.7046 0.7863 1.7084 0.7898 0.7954 1.6691 0.8003 0.8131 1.6951 0.7999 0.8127 3.6287 1.0582 1.0092 0.9881 1.7926 0.7561 0.7665 0.8177 0.7896 0.7920 1.6562 0.8143 1.6804 0.8109 0.8034 0.8110 1.6906 0.7959 1.6800 0.8049 1.7046 0.7863 1.7084 0.7898 0.7954 1.6691 0.8003 0.8131 1.6951 0.7999 0.8127 -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 -0.0000 -0.0000 -0.0000 1.0240 0.8992 0.8022 0.7785 0.1026 0.4589 0.4842 0.2903 0.2693 0.7302 0.7879 0.7396 0.6468 0.6294 0.1635 0.6763 0.6531 0.1317 0.1698 0.1550 0.6835 0.7587 0.7815 0.1406 0.7903 0.7511 0.7995 0.6705 0.7760 0.7146 0 1 0 2 0 3 0 4 3 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 28 12 13 12 15 13 22 14 25 15 18 16 17 18 19 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.013510885 -1010.455643188022 -7.99117 8.96872 0.97755 7.01706 -6.52349 0.49356 11.27379 -11.32256 -0.04877 1.09617 2.78623 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 28 29 30 B F F F 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 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.7332,-.652,-1.0319;.5717,-1.4209,-2.1546;1.6683,-1.1879,-.1442;1.1801,.6449,-1.4333;-.5657,-.5471,-.3155;-1.3414,.0293,-.7738;-.5455,-.2954,.7021;-.8096,2.9045,.6372;1.618,3.5697,-.0637;.7701,-3,.6524;-.5884,.1042,2.084;.3271,.3911,2.311;-2.289,.9237,-1.2559;-1.9593,1.2294,-2.1246;-.7842,-.7112,2.6121;-2.2269,1.6763,-.6214;1.1515,2.8058,.2813;1.1837,2.1244,-.4091;-1.7344,2.6467,.7606;-1.7049,2.0107,1.4848;.0297,-3.5385,.9505;-.6186,-3.4519,.2466;-.9147,1.3553,-3.607;-1.065,.5533,-4.1137;-.0345,1.2421,-3.2358;-.9832,-2.2805,3.1624;-.5107,-2.5656,3.946;-.6474,-2.8281,2.4223;1.9647,.9338,2.2687;2.4077,.2941,1.7042;1.8596,1.7244,1.7161; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1093.2435214414 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 1.701e-02 Time for diagonalization 0.012 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 0.032 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.7332,-.652,-1.0319;.5717,-1.4209,-2.1546;1.6683,-1.1879,-.1442;1.1801,.6449,-1.4333;-.5657,-.5471,-.3155;-1.3414,.0293,-.7738;-.5455,-.2954,.7021;-.8096,2.9045,.6372;1.618,3.5697,-.0637;.7701,-3,.6524;-.5884,.1042,2.084;.3271,.3911,2.311;-2.289,.9237,-1.2559;-1.9593,1.2294,-2.1246;-.7842,-.7112,2.6121;-2.2269,1.6763,-.6214;1.1515,2.8058,.2813;1.1837,2.1244,-.4091;-1.7344,2.6467,.7606;-1.7049,2.0107,1.4848;.0297,-3.5385,.9505;-.6186,-3.4519,.2466;-.9147,1.3553,-3.607;-1.065,.5533,-4.1137;-.0345,1.2421,-3.2358;-.9832,-2.2805,3.1624;-.5107,-2.5656,3.946;-.6474,-2.8281,2.4223;1.9647,.9338,2.2687;2.4077,.2941,1.7042;1.8596,1.7244,1.7161; -1010.54823883 1093.24352144 -2103.79176027 -3578.68047668 1474.88871642 -2014.98530818 1004.43706935 2.00608417 60.999948690597 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H O H O H O H H O H H O H H 4.2746 9.3566 9.3981 9.4236 8.8225 0.4882 0.4946 0.5594 0.5600 0.5415 8.9309 0.5398 8.8983 0.5407 0.5255 0.5366 8.8661 0.5329 8.8638 0.5584 8.8405 0.5556 8.8295 0.5621 0.5498 8.8669 0.5746 0.5432 8.8519 0.5622 0.5517 5.0000 9.0000 9.0000 9.0000 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 0.7254 -0.3566 -0.3981 -0.4236 -0.8225 0.5118 0.5054 0.4406 0.4400 0.4585 -0.9309 0.4602 -0.8983 0.4593 0.4745 0.4634 -0.8661 0.4671 -0.8638 0.4416 -0.8405 0.4444 -0.8295 0.4379 0.4502 -0.8669 0.4254 0.4568 -0.8519 0.4378 0.4483 3.6291 1.0581 1.0094 0.9882 1.7931 0.7561 0.7664 0.8178 0.7895 0.7921 1.6560 0.8143 1.6804 0.8110 0.8034 0.8111 1.6908 0.7959 1.6800 0.8049 1.7043 0.7863 1.7089 0.7898 0.7955 1.6688 0.8003 0.8131 1.6951 0.7999 0.8125 3.6291 1.0581 1.0094 0.9882 1.7931 0.7561 0.7664 0.8178 0.7895 0.7921 1.6560 0.8143 1.6804 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27 28 29 30 B F F F 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 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.7311,-.6501,-1.0328;.5693,-1.4188,-2.1558;1.6666,-1.1865,-.1457;1.178,.6469,-1.4335;-.5678,-.5457,-.3159;-1.3433,.0307,-.7736;-.5474,-.2948,.7019;-.808,2.9061,.6378;1.6222,3.5697,-.0615;.7739,-2.9957,.6544;-.5894,.1037,2.0837;.3263,.3895,2.3108;-2.2901,.9265,-1.2565;-1.9612,1.2311,-2.1259;-.7858,-.7122,2.6107;-2.227,1.6792,-.6224;1.1545,2.8064,.283;1.1869,2.1252,-.4074;-1.733,2.649,.7588;-1.7058,2.0129,1.4833;.0378,-3.5393,.9544;-.6105,-3.462,.2497;-.918,1.3526,-3.6098;-1.0653,.5466,-4.1108;-.0372,1.2448,-3.2373;-.9857,-2.2812,3.1604;-.5165,-2.566,3.9457;-.6458,-2.8283,2.4218;1.965,.9308,2.269;2.4068,.2911,1.7033;1.8617,1.7224,1.7176; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1093.1379968412 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 1.702e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.021 sec Total time needed 0.037 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 4 211.8008096 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28 29 30 B F F F 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 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.7329,-.6499,-1.0328;.5717,-1.4209,-2.1546;1.6673,-1.185,-.1438;1.1802,.6465,-1.436;-.5665,-.5436,-.3169;-1.3417,.0332,-.7745;-.547,-.2941,.7014;-.8104,2.9081,.6385;1.6242,3.5686,-.0642;.7754,-2.9985,.6549;-.5908,.1027,2.0828;.3247,.3882,2.3112;-2.2899,.928,-1.2558;-1.9626,1.2325,-2.1257;-.7881,-.7133,2.6096;-2.2275,1.6809,-.6218;1.1554,2.8063,.2811;1.1886,2.1242,-.4083;-1.735,2.6495,.7591;-1.7075,2.0137,1.4838;.0381,-3.54,.9551;-.6092,-3.4619,.25;-.9187,1.3528,-3.6085;-1.0681,.5483,-4.1108;-.038,1.2423,-3.2363;-.9851,-2.2813,3.1604;-.5134,-2.5643,3.9447;-.6469,-2.8296,2.4223;1.964,.9298,2.2702;2.4045,.29,1.7036;1.8617,1.7216,1.7191; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1093.0365177811 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 1.701e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.029 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 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.7329,-.6499,-1.0328;.5717,-1.4209,-2.1546;1.6673,-1.185,-.1438;1.1802,.6465,-1.436;-.5665,-.5436,-.3169;-1.3417,.0332,-.7745;-.547,-.2941,.7014;-.8104,2.9081,.6385;1.6242,3.5686,-.0642;.7754,-2.9985,.6549;-.5908,.1027,2.0828;.3247,.3882,2.3112;-2.2899,.928,-1.2558;-1.9626,1.2325,-2.1257;-.7881,-.7133,2.6096;-2.2275,1.6809,-.6218;1.1554,2.8063,.2811;1.1886,2.1242,-.4083;-1.735,2.6495,.7591;-1.7075,2.0137,1.4838;.0381,-3.54,.9551;-.6092,-3.4619,.25;-.9187,1.3528,-3.6085;-1.0681,.5483,-4.1108;-.038,1.2423,-3.2363;-.9851,-2.2813,3.1604;-.5134,-2.5643,3.9447;-.6469,-2.8296,2.4223;1.964,.9298,2.2702;2.4045,.29,1.7036;1.8617,1.7216,1.7191; -1010.54815578 1093.03651778 -2103.58467356 -3578.27067139 1474.68599784 -2014.98840220 1004.44024643 2.00608091 60.999947313576 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-11.4421 -11.1655 -10.7720 -10.6271 -10.5255 -10.4009 -10.3330 -10.2215 -10.0626 2.0407 2.9236 3.0033 3.9372 3.9763 4.2729 5.1180 5.7164 6.0416 6.2435 6.5164 7.0023 7.3512 7.5192 7.9671 8.2638 8.6618 8.8722 9.2615 9.5174 10.0997 11.0278 11.5614 13.0889 14.4357 14.8389 21.2615 22.3064 22.3506 22.5339 22.6779 23.2030 23.3087 23.7463 23.9803 24.2679 24.5383 24.7354 25.1040 25.2400 25.3471 26.1236 26.2844 26.4660 26.7218 26.9621 27.2781 27.6412 27.8410 28.5382 28.7010 28.9162 29.1461 29.4295 29.9009 29.9420 30.2188 30.4222 30.7285 31.0123 31.1102 31.4434 31.5779 32.0438 32.3884 32.7062 32.9197 33.0193 33.5556 33.7940 34.0456 34.3788 34.8694 35.0765 35.5144 35.6108 36.1715 36.3225 37.0536 37.3023 37.4780 37.6437 38.6106 39.1720 39.5320 40.5413 41.7483 42.0936 44.7503 45.5686 45.8156 46.9939 47.1271 47.2716 47.4272 47.5534 47.6528 47.6944 47.8680 47.9968 48.0770 48.1597 48.1828 48.2598 48.3631 48.4038 48.4656 48.5464 48.5934 48.6278 48.7272 48.8557 48.8957 48.9981 49.1511 49.6303 49.7313 50.6018 51.1104 51.8105 52.2797 52.5343 52.9483 53.1840 53.4527 53.9621 54.0633 54.6563 56.4744 56.8226 60.6853 64.8369 65.3529 65.8318 66.1583 66.9570 67.5611 68.2954 68.6631 69.2202 69.5597 70.2010 71.9504 72.2506 72.4803 72.7148 72.9328 73.8070 73.9598 74.1012 75.7636 77.6342 81.4144 83.1800 88.0766 88.6669 89.3784 270.0935 687.3144 688.1530 688.7749 690.8279 691.5145 693.1358 694.3360 696.4110 699.5034 890.4537 891.6174 899.6723 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 27 28 29 30 B F F F 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 0.726006 -0.356907 -0.398089 -0.423673 -0.822622 0.511748 0.505461 0.440699 0.439728 0.458575 -0.930891 0.460170 -0.898560 0.459373 0.474614 0.463594 -0.866219 0.467003 -0.863480 0.441583 -0.840606 0.444350 -0.829524 0.437949 0.450231 -0.866909 0.425432 0.456904 -0.851752 0.437723 0.448091 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 B F F F 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 4.2740 9.3569 9.3981 9.4237 8.8226 0.4883 0.4945 0.5593 0.5603 0.5414 8.9309 0.5398 8.8986 0.5406 0.5254 0.5364 8.8662 0.5330 8.8635 0.5584 8.8406 0.5556 8.8295 0.5621 0.5498 8.8669 0.5746 0.5431 8.8518 0.5623 0.5519 5.0000 9.0000 9.0000 9.0000 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 0.7260 -0.3569 -0.3981 -0.4237 -0.8226 0.5117 0.5055 0.4407 0.4397 0.4586 -0.9309 0.4602 -0.8986 0.4594 0.4746 0.4636 -0.8662 0.4670 -0.8635 0.4416 -0.8406 0.4444 -0.8295 0.4379 0.4502 -0.8669 0.4254 0.4569 -0.8518 0.4377 0.4481 3.6282 1.0577 1.0095 0.9881 1.7927 0.7563 0.7662 0.8176 0.7897 0.7921 1.6559 0.8144 1.6800 0.8110 0.8033 0.8109 1.6901 0.7960 1.6802 0.8048 1.7041 0.7862 1.7088 0.7898 0.7955 1.6690 0.8002 0.8130 1.6951 0.8000 0.8127 3.6282 1.0577 1.0095 0.9881 1.7927 0.7563 0.7662 0.8176 0.7897 0.7921 1.6559 0.8144 1.6800 0.8110 0.8033 0.8109 1.6901 0.7960 1.6802 0.8048 1.7041 0.7862 1.7088 0.7898 0.7955 1.6690 0.8002 0.8130 1.6951 0.8000 0.8127 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 -0.0000 0.0000 0.0000 1.0235 0.8981 0.8028 0.7789 0.1025 0.4595 0.4838 0.2898 0.2694 0.7305 0.7880 0.7386 0.6471 0.6292 0.1633 0.6765 0.6532 0.1316 0.1700 0.1548 0.6838 0.7590 0.7820 0.1408 0.7901 0.7517 0.7995 0.6703 0.7760 0.7150 0 1 0 2 0 3 0 4 3 17 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 28 12 13 12 15 13 22 14 25 15 18 16 17 18 19 20 21 20 27 22 23 22 24 25 26 25 27 28 29 28 30 -0.013500610 -1010.455663106843 -7.95594 8.93326 0.97732 6.98006 -6.49598 0.48408 11.29892 -11.33443 -0.03551 1.09121 2.77364 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 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 28 29 30 B F F F 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 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:.7316,-.6487,-1.0339;.5704,-1.4202,-2.1553;1.6654,-1.184,-.1442;1.1798,.6474,-1.4376;-.5679,-.5411,-.3184;-1.3425,.0362,-.7755;-.5487,-.2929,.7005;-.8096,2.911,.6386;1.6295,3.5675,-.0625;.7807,-2.9937,.656;-.5928,.1021,2.0818;.323,.3857,2.311;-2.2913,.9317,-1.2559;-1.965,1.2355,-2.1263;-.7919,-.7141,2.6077;-2.2282,1.6847,-.6222;1.1587,2.8062,.2822;1.1907,2.1246,-.4077;-1.7343,2.6529,.7589;-1.7077,2.0171,1.4834;.0482,-3.5407,.9589;-.5996,-3.4731,.2527;-.922,1.3505,-3.6107;-1.0709,.5423,-4.1075;-.0409,1.2431,-3.2388;-.9874,-2.2819,3.1581;-.5191,-2.5634,3.9453;-.6441,-2.8302,2.4222;1.9634,.9258,2.2716;2.4023,.286,1.7036;1.8625,1.7184,1.7214; 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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1092.8608908666 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 1.701e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.018 sec Total time needed 0.035 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 4 211.8008096 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H O H O H O H H O H H O H H 4.2737 9.3569 9.3984 9.4237 8.8224 0.4883 0.4945 0.5593 0.5604 0.5413 8.9308 0.5399 8.8985 0.5407 0.5253 0.5364 8.8662 0.5331 8.8634 0.5584 8.8408 0.5559 8.8294 0.5620 0.5498 8.8669 0.5746 0.5431 8.8517 0.5623 0.5520 5.0000 9.0000 9.0000 9.0000 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 0.7263 -0.3569 -0.3984 -0.4237 -0.8224 0.5117 0.5055 0.4407 0.4396 0.4587 -0.9308 0.4601 -0.8985 0.4593 0.4747 0.4636 -0.8662 0.4669 -0.8634 0.4416 -0.8408 0.4441 -0.8294 0.4380 0.4502 -0.8669 0.4254 0.4569 -0.8517 0.4377 0.4480 3.6278 1.0578 1.0093 0.9881 1.7929 0.7564 0.7661 0.8176 0.7898 0.7922 1.6559 0.8145 1.6800 0.8110 0.8033 0.8109 1.6899 0.7961 1.6803 0.8047 1.7039 0.7863 1.7089 0.7898 0.7955 1.6689 0.8002 0.8130 1.6952 0.8001 0.8127 3.6278 1.0578 1.0093 0.9881 1.7929 0.7564 0.7661 0.8176 0.7898 0.7922 1.6559 0.8145 1.6800 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27 28 29 30 B F F F 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 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 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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 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1092.8608908666 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 1.701e-02 Time for diagonalization 0.016 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 0.033 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 4 211.8008096 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