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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2913,.282,-.423;-.7385,-.2384,-1.2499;-.1223,1.4946,.0888;.5865,-.6237,.5816;1.5185,.4544,-1.2527;-2.2246,.0046,-.6492;2.5584,-.0569,-1.0588;3.4326,-3.626,.064;-3.6916,3.2942,.3624;-1.2481,-.659,2.2497;3.6153,-.6013,-.8682;4.2436,-.0576,-.38;-2.9714,.2454,-.0395;-3.0372,1.2755,-.0169;3.4965,-1.4769,-.3799;-2.7191,-.1126,.8893;-3.0087,2.7511,-.0406;-2.1551,3.1461,.1633;3.2002,-2.7675,.4291;2.2936,-2.8295,.7436;-2.2092,-.603,2.2109;-2.5602,-1.4193,2.5781;1.403,.8397,-2.1273; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 669.1771228663 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 1.884e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.048 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2913,.282,-.423;-.7385,-.2384,-1.2499;-.1223,1.4946,.0888;.5865,-.6237,.5816;1.5185,.4544,-1.2527;-2.2246,.0046,-.6492;2.5584,-.0569,-1.0588;3.4326,-3.626,.064;-3.6916,3.2942,.3624;-1.2481,-.659,2.2497;3.6153,-.6013,-.8682;4.2436,-.0576,-.38;-2.9714,.2454,-.0395;-3.0372,1.2755,-.0169;3.4965,-1.4769,-.3799;-2.7191,-.1126,.8893;-3.0087,2.7511,-.0406;-2.1551,3.1461,.1633;3.2002,-2.7675,.4291;2.2936,-2.8295,.7436;-2.2092,-.603,2.2109;-2.5602,-1.4193,2.5781;1.403,.8397,-2.1273; -782.04625179 669.17712287 -1451.22337466 -2403.88890942 952.66553476 -1559.37802032 777.33176853 2.00606496 45.999960805420 45.999960805420 91.999921610839 -49.270381823223 -4.187498407942 -53.457880231165 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.5606 -685.2696 -684.9851 -535.9278 -535.2664 -535.0996 -535.0115 -534.9301 -534.8033 -195.9281 -39.3479 -38.1244 -37.8492 -36.4044 -35.7435 -35.0695 -34.8878 -34.8315 -34.5063 -21.9196 -21.8280 -21.6145 -21.3231 -21.2215 -20.8854 -20.8413 -20.6139 -19.7566 -18.9162 -18.7523 -17.9367 -17.5179 -16.7319 -16.6270 -16.5424 -16.3200 -16.1520 -15.8316 -15.7308 -15.5998 -15.0744 -14.9984 -14.8586 -14.7740 -14.5671 -14.5412 -0.9917 -0.7070 -0.3360 0.1154 0.6711 1.5853 1.8290 1.8463 1.9734 4.0430 4.2695 4.3598 4.7516 5.4461 5.7584 6.0154 7.0269 8.2545 9.0427 10.2562 11.4076 16.7743 17.8015 17.8993 18.3390 18.7579 19.0528 19.5636 20.2151 20.5863 20.7343 21.7919 21.8742 22.0880 22.4788 22.6133 22.8296 23.0338 23.6436 24.4167 24.9610 25.8674 26.5415 26.7751 26.9826 27.4268 27.6996 28.0309 28.3105 28.6677 28.7129 28.9403 29.5654 30.0748 30.3906 30.6728 31.1918 31.3670 31.6831 32.0990 32.5783 32.7099 33.5368 33.7369 34.6478 35.4194 36.1002 37.8144 38.3219 41.5757 41.8144 42.1543 42.4316 43.0303 43.2924 43.4583 43.5972 43.8365 43.9013 43.9836 44.1011 44.1954 44.2947 44.7463 45.0455 45.1955 45.3985 45.6926 45.8502 46.3142 46.8028 47.1379 47.5579 48.4326 48.5506 49.3823 49.5590 53.0361 57.2199 60.2182 61.0967 61.2604 61.2999 63.0452 63.7806 64.7850 66.7273 67.8924 68.3410 68.4697 68.5967 70.0324 72.6497 73.9287 74.5346 77.9001 78.9041 84.2112 85.2638 85.6848 267.2989 683.3605 683.7197 686.8524 689.6655 692.8876 693.7214 886.4411 887.2759 895.7889 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.750804 -0.404829 -0.372065 -0.387328 -0.768999 0.522217 0.546671 0.465557 0.472180 0.476193 -0.859727 0.476360 -0.856781 0.517805 0.504293 0.512243 -0.829587 0.474516 -0.825107 0.461726 -0.831590 0.468825 0.486623 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2492 9.4048 9.3721 9.3873 8.7690 0.4778 0.4533 0.5344 0.5278 0.5238 8.8597 0.5236 8.8568 0.4822 0.4957 0.4878 8.8296 0.5255 8.8251 0.5383 8.8316 0.5312 0.5134 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 1.0000 0.7508 -0.4048 -0.3721 -0.3873 -0.7690 0.5222 0.5467 0.4656 0.4722 0.4762 -0.8597 0.4764 -0.8568 0.5178 0.5043 0.5122 -0.8296 0.4745 -0.8251 0.4617 -0.8316 0.4688 0.4866 3.5843 1.0104 1.0385 1.0158 1.8648 0.7504 0.7030 0.7669 0.7620 0.7660 1.7256 0.7591 1.7591 0.7560 0.7701 0.7622 1.7419 0.7641 1.7361 0.7736 1.7396 0.7647 0.7481 3.5843 1.0104 1.0385 1.0158 1.8648 0.7504 0.7030 0.7669 0.7620 0.7660 1.7256 0.7591 1.7591 0.7560 0.7701 0.7622 1.7419 0.7641 1.7361 0.7736 1.7396 0.7647 0.7481 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8262 0.9897 0.9447 0.7464 0.1407 0.3437 0.7345 0.6059 0.3493 0.7653 0.7586 0.7394 0.7549 0.5730 0.5347 0.5454 0.2171 0.1923 0.2134 0.7494 0.7629 0.7623 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007731416 -781.982875200777 -0.16120 0.31785 0.15665 -2.63023 2.12762 -0.50261 3.45271 -2.58851 0.86420 1.01193 2.57211 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2916,.2855,-.4233;-.7392,-.2393,-1.2463;-.1209,1.501,.0817;.5871,-.6151,.5863;1.5184,.4516,-1.2551;-2.2269,.0061,-.6501;2.5584,-.0576,-1.0576;3.4366,-3.6265,.0635;-3.6915,3.2939,.3653;-1.248,-.6609,2.2458;3.6157,-.6016,-.8665;4.2425,-.0567,-.3777;-2.9736,.2455,-.0402;-3.0368,1.2756,-.013;3.4973,-1.4763,-.3766;-2.7208,-.1161,.8871;-3.0088,2.7513,-.0389;-2.1551,3.1462,.1647;3.2008,-2.7692,.4283;2.2942,-2.8341,.7411;-2.2091,-.6028,2.2093;-2.5613,-1.418,2.5781;1.403,.8336,-2.1313; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 669.0913944547 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 1.884e-02 Time for diagonalization 0.006 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.027 sec Total time needed 0.033 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2916,.2855,-.4233;-.7392,-.2393,-1.2463;-.1209,1.501,.0817;.5871,-.6151,.5863;1.5184,.4516,-1.2551;-2.2269,.0061,-.6501;2.5584,-.0576,-1.0576;3.4366,-3.6265,.0635;-3.6915,3.2939,.3653;-1.248,-.6609,2.2458;3.6157,-.6016,-.8665;4.2425,-.0567,-.3777;-2.9736,.2455,-.0402;-3.0368,1.2756,-.013;3.4973,-1.4763,-.3766;-2.7208,-.1161,.8871;-3.0088,2.7513,-.0389;-2.1551,3.1462,.1647;3.2008,-2.7692,.4283;2.2942,-2.8341,.7411;-2.2091,-.6028,2.2093;-2.5613,-1.418,2.5781;1.403,.8336,-2.1313; -782.04623478 669.09139445 -1451.13762923 -2403.71710667 952.57947744 -1559.37902176 777.33278698 2.00606362 45.999961201652 45.999961201652 91.999922403303 -49.270491223765 -4.187493464981 -53.457984688745 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -685.5574 -685.2674 -684.9866 -535.9294 -535.2679 -535.1006 -535.0106 -534.9307 -534.8007 -195.9285 -39.3453 -38.1207 -37.8502 -36.4083 -35.7445 -35.0692 -34.8867 -34.8345 -34.5078 -21.9201 -21.8263 -21.6142 -21.3221 -21.2212 -20.8867 -20.8389 -20.6200 -19.7545 -18.9155 -18.7502 -17.9364 -17.5195 -16.7311 -16.6261 -16.5403 -16.3188 -16.1548 -15.8316 -15.7304 -15.5995 -15.0738 -14.9991 -14.8599 -14.7734 -14.5684 -14.5411 -0.9913 -0.7068 -0.3348 0.1152 0.6707 1.5867 1.8302 1.8472 1.9752 4.0438 4.2684 4.3609 4.7514 5.4437 5.7575 6.0097 7.0299 8.2524 9.0416 10.2556 11.4042 16.7669 17.8012 17.8956 18.3430 18.7645 19.0599 19.5620 20.2145 20.5893 20.7356 21.7941 21.8761 22.0862 22.4828 22.6104 22.8305 23.0341 23.6432 24.4258 24.9634 25.8635 26.5346 26.7722 26.9845 27.4261 27.7013 28.0312 28.3177 28.6713 28.7166 28.9320 29.5691 30.0497 30.3970 30.6756 31.1927 31.3573 31.6731 32.1005 32.5683 32.7097 33.5372 33.7358 34.6435 35.4399 36.1216 37.8341 38.3173 41.5765 41.8153 42.1530 42.4297 43.0350 43.2932 43.4583 43.5978 43.8339 43.8972 43.9815 44.0992 44.1939 44.2943 44.7397 45.0368 45.2015 45.3949 45.6944 45.8456 46.3128 46.8023 47.1341 47.5570 48.4322 48.5495 49.3796 49.5545 53.0272 57.2159 60.2124 61.0972 61.2714 61.3025 63.0411 63.7734 64.7971 66.7214 67.8855 68.3395 68.4793 68.6010 70.0305 72.6572 73.9206 74.5294 77.8918 78.9032 84.2030 85.2599 85.6888 267.2919 683.3616 683.7190 686.8605 689.6662 692.8890 693.7254 886.4382 887.2750 895.7824 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.751034 -0.405023 -0.371638 -0.387569 -0.769083 0.522053 0.546630 0.465610 0.472149 0.476214 -0.859621 0.476267 -0.856439 0.517631 0.504291 0.512015 -0.829494 0.474532 -0.825095 0.461707 -0.831659 0.468799 0.486689 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2490 9.4050 9.3716 9.3876 8.7691 0.4779 0.4534 0.5344 0.5279 0.5238 8.8596 0.5237 8.8564 0.4824 0.4957 0.4880 8.8295 0.5255 8.8251 0.5383 8.8317 0.5312 0.5133 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 1.0000 0.7510 -0.4050 -0.3716 -0.3876 -0.7691 0.5221 0.5466 0.4656 0.4721 0.4762 -0.8596 0.4763 -0.8564 0.5176 0.5043 0.5120 -0.8295 0.4745 -0.8251 0.4617 -0.8317 0.4688 0.4867 3.5840 1.0100 1.0392 1.0154 1.8646 0.7506 0.7031 0.7669 0.7620 0.7662 1.7258 0.7592 1.7594 0.7562 0.7700 0.7624 1.7420 0.7641 1.7361 0.7735 1.7396 0.7647 0.7480 3.5840 1.0100 1.0392 1.0154 1.8646 0.7506 0.7031 0.7669 0.7620 0.7662 1.7258 0.7592 1.7594 0.7562 0.7700 0.7624 1.7420 0.7641 1.7361 0.7735 1.7396 0.7647 0.7480 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8260 0.9903 0.9442 0.7463 0.1405 0.3437 0.7344 0.6063 0.3493 0.7652 0.7587 0.7392 0.7550 0.5732 0.5347 0.5455 0.2173 0.1921 0.2137 0.7494 0.7631 0.7623 0 1 0 2 0 3 0 4 1 5 4 6 4 22 5 12 6 10 7 18 8 16 9 20 10 11 10 14 12 13 12 15 13 16 14 18 15 20 16 17 18 19 20 21 -0.007729353 -781.982875874630 -0.16325 0.32098 0.15773 -2.66908 2.15461 -0.51447 3.45327 -2.58727 0.86599 1.01956 2.59152 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 B F F F O H H H H H O H O H H H O H O 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2916,.2855,-.4233;-.7392,-.2393,-1.2463;-.1209,1.501,.0817;.5871,-.6151,.5863;1.5184,.4516,-1.2551;-2.2269,.0061,-.6501;2.5584,-.0576,-1.0576;3.4366,-3.6265,.0635;-3.6915,3.2939,.3653;-1.248,-.6609,2.2458;3.6157,-.6016,-.8665;4.2425,-.0567,-.3777;-2.9736,.2455,-.0402;-3.0368,1.2756,-.013;3.4973,-1.4763,-.3766;-2.7208,-.1161,.8871;-3.0088,2.7513,-.0389;-2.1551,3.1462,.1647;3.2008,-2.7692,.4283;2.2942,-2.8341,.7411;-2.2091,-.6028,2.2093;-2.5613,-1.418,2.5781;1.403,.8336,-2.1313; 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 633 RIJ-ON(X) (HFX calculated with O(N)) on functions 633 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 1 Mult 1 NEL 92 Dim 176 ENuc 669.0913944547 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 1.884e-02 Time for diagonalization 0.005 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.028 sec Total time needed 0.034 sec 1 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 5 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,11,5,7;13;19;17;21/E:(2,3,4);;;;/CRV:1.4,5.3,6.3,7.2;1.3;;;/rA:23nB4FFFO3HH2HHHO3HO3HHHOHOHOHH/rB:s1;s1;s1;s1;;s5;;;;s7;s11;s6;s13;s11;s13;s9;s17;s8;s19;s10;s21;s5;/rC:.2916,.2855,-.4233;-.7392,-.2393,-1.2463;-.1209,1.501,.0817;.5871,-.6151,.5863;1.5184,.4516,-1.2551;-2.2269,.0061,-.6501;2.5584,-.0576,-1.0576;3.4366,-3.6265,.0635;-3.6915,3.2939,.3653;-1.248,-.6609,2.2458;3.6157,-.6016,-.8665;4.2425,-.0567,-.3777;-2.9736,.2455,-.0402;-3.0368,1.2756,-.013;3.4973,-1.4763,-.3766;-2.7208,-.1161,.8871;-3.0088,2.7513,-.0389;-2.1551,3.1462,.1647;3.2008,-2.7692,.4283;2.2942,-2.8341,.7411;-2.2091,-.6028,2.2093;-2.5613,-1.418,2.5781;1.403,.8336,-2.1313; -782.04623725 669.09139445 -1451.13763171 -2403.71727930 952.57964759 -1559.37918354 777.33294629 2.00606341 45.999961201690 45.999961201690 91.999922403380 -49.270495838690 -4.187493678007 -53.457989516697 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 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-17.5197 -16.7310 -16.6260 -16.5402 -16.3189 -16.1550 -15.8316 -15.7304 -15.5993 -15.0739 -14.9989 -14.8597 -14.7727 -14.5698 -14.5414 -0.9913 -0.7069 -0.3347 0.1152 0.6707 1.5866 1.8303 1.8471 1.9751 4.0438 4.2684 4.3609 4.7513 5.4436 5.7574 6.0097 7.0300 8.2524 9.0416 10.2557 11.4042 16.7668 17.8013 17.8955 18.3431 18.7644 19.0597 19.5618 20.2145 20.5890 20.7356 21.7942 21.8763 22.0862 22.4824 22.6102 22.8308 23.0342 23.6429 24.4257 24.9634 25.8634 26.5346 26.7724 26.9843 27.4262 27.7013 28.0308 28.3176 28.6710 28.7166 28.9321 29.5691 30.0496 30.3970 30.6756 31.1926 31.3573 31.6730 32.1006 32.5683 32.7096 33.5373 33.7358 34.6434 35.4399 36.1216 37.8342 38.3174 41.5765 41.8153 42.1528 42.4294 43.0349 43.2934 43.4583 43.5978 43.8342 43.8974 43.9819 44.0986 44.1929 44.2943 44.7390 45.0369 45.2018 45.3949 45.6944 45.8453 46.3127 46.8024 47.1341 47.5571 48.4321 48.5494 49.3796 49.5545 53.0271 57.2159 60.2126 61.0974 61.2705 61.3029 63.0412 63.7734 64.7974 66.7214 67.8854 68.3398 68.4787 68.6009 70.0305 72.6572 73.9203 74.5292 77.8918 78.9033 84.2031 85.2601 85.6886 267.2920 683.3623 683.7167 686.8617 689.6653 692.8883 693.7258 886.4390 887.2747 895.7823 1.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 0.751038 -0.405010 -0.371661 -0.387555 -0.769094 0.522057 0.546629 0.465635 0.472138 0.476211 -0.859597 0.476259 -0.856460 0.517632 0.504292 0.512016 -0.829466 0.474522 -0.825154 0.461729 -0.831647 0.468795 0.486691 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 B F F F O H H H H H O H O H H H O H O H O H H 4.2490 9.4050 9.3717 9.3876 8.7691 0.4779 0.4534 0.5344 0.5279 0.5238 8.8596 0.5237 8.8565 0.4824 0.4957 0.4880 8.8295 0.5255 8.8252 0.5383 8.8316 0.5312 0.5133 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 1.0000 0.7510 -0.4050 -0.3717 -0.3876 -0.7691 0.5221 0.5466 0.4656 0.4721 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