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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9516,.4393,.0437;-.1482,.7134,.8878;1.0573,1.3981,-.9304;2.0953,.3257,.8139;.7186,-.8869,-.6429;.7189,-1.7089,-.0523;-.0495,-.9251,-1.344;-1.2557,3.1312,-.7118;-2.628,1.4759,-1.2218;1.6993,-.676,2.6557;-1.0972,-.9705,-2.3435;-1.8458,-.3468,-2.1229;.7384,-2.8976,.954;1.4991,-3.4738,.8511;-.7601,-.6896,-3.1981;.8427,-2.4543,1.8267;-2.9759,.7454,-1.7854;-3.759,.4122,-1.3457;-1.8768,2.6042,-.1956;-1.3071,2.0388,.3478;1.1034,-1.2908,3.1008;.2822,-.7996,3.1896; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 672.4629748714 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.034e-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 0.008 sec Total time needed 0.018 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9516,.4393,.0437;-.1482,.7134,.8878;1.0573,1.3981,-.9304;2.0953,.3257,.8139;.7186,-.8869,-.6429;.7189,-1.7089,-.0523;-.0495,-.9251,-1.344;-1.2557,3.1312,-.7118;-2.628,1.4759,-1.2218;1.6993,-.676,2.6557;-1.0972,-.9705,-2.3435;-1.8458,-.3468,-2.1229;.7384,-2.8976,.954;1.4991,-3.4738,.8511;-.7601,-.6896,-3.1981;.8427,-2.4543,1.8267;-2.9759,.7454,-1.7854;-3.759,.4122,-1.3457;-1.8768,2.6042,-.1956;-1.3071,2.0388,.3478;1.1034,-1.2908,3.1008;.2822,-.7996,3.1896; -781.69040452 672.46297487 -1454.15337939 -2423.82161907 969.66823968 -1558.70613474 777.01573022 2.00601619 45.999934950343 45.999934950343 91.999869900686 -49.233042035710 -4.185652464798 -53.418694500508 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8646 -681.6285 -681.4529 -531.3351 -530.9568 -530.9305 -530.8489 -530.6256 -530.4850 -192.2927 -35.7127 -34.4291 -34.3499 -31.7046 -31.1247 -30.9107 -30.7012 -30.5579 -30.1990 -17.8147 -17.7711 -16.8428 -16.7999 -16.6711 -16.5264 -16.4553 -15.9998 -15.3014 -15.0309 -13.8646 -13.4303 -13.2420 -13.0804 -12.5968 -12.5651 -12.3168 -12.2209 -11.9063 -11.7151 -11.5179 -11.2985 -10.8930 -10.6881 -10.5391 -10.4396 -10.2845 2.7098 3.0672 3.7588 4.0384 4.3487 5.5891 6.1307 6.7135 7.4746 7.7562 8.0695 8.5576 8.6158 9.3150 10.1643 10.4451 11.2571 12.8488 14.4131 15.1173 21.7928 22.2553 22.3697 22.7635 23.2579 23.7467 23.9115 24.6628 24.9492 25.4452 25.4943 26.2979 26.5713 26.9493 27.1481 27.8728 28.1039 28.5696 29.6668 29.9434 30.2431 30.7253 31.0411 31.5600 31.8157 31.9651 32.0673 32.4533 32.6939 33.0230 33.4000 33.7962 33.8564 34.0529 34.3408 34.7113 34.9837 35.8937 36.0844 36.7381 37.0996 37.7319 38.1445 40.0895 40.5421 41.0760 42.0846 45.2662 45.9245 46.2603 46.9253 47.2632 47.4490 47.6284 47.7983 47.8216 47.8918 48.0464 48.1552 48.2232 48.4240 48.4672 48.6093 48.6692 48.7393 49.0046 49.1981 49.5448 49.8475 51.6572 52.2555 52.6934 52.9077 53.2262 53.7062 56.4134 57.2914 59.8752 65.1391 66.5549 67.3902 67.6660 68.0390 68.7340 69.0600 69.1463 69.7694 72.3511 73.6999 73.8806 74.8273 75.8215 76.8910 80.2084 82.5545 88.2599 89.0533 89.4871 270.1884 687.4960 688.4564 691.8503 693.5160 695.6197 698.0643 890.3378 892.0835 899.7906 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.723290 -0.413816 -0.365774 -0.378175 -0.807753 0.509644 0.523999 0.436413 0.463592 0.458936 -0.876648 0.479138 -0.861403 0.434967 0.438079 0.463394 -0.877278 0.428542 -0.852980 0.467780 -0.834616 0.440669 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2767 9.4138 9.3658 9.3782 8.8078 0.4904 0.4760 0.5636 0.5364 0.5411 8.8766 0.5209 8.8614 0.5650 0.5619 0.5366 8.8773 0.5715 8.8530 0.5322 8.8346 0.5593 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 0.7233 -0.4138 -0.3658 -0.3782 -0.8078 0.5096 0.5240 0.4364 0.4636 0.4589 -0.8766 0.4791 -0.8614 0.4350 0.4381 0.4634 -0.8773 0.4285 -0.8530 0.4678 -0.8346 0.4407 3.6342 0.9968 1.0444 1.0350 1.8244 0.7661 0.7450 0.7931 0.8108 0.7921 1.6827 0.7968 1.6942 0.7924 0.7895 0.8081 1.6617 0.7974 1.6989 0.7946 1.7172 0.7906 3.6342 0.9968 1.0444 1.0350 1.8244 0.7661 0.7450 0.7931 0.8108 0.7921 1.6827 0.7968 1.6942 0.7924 0.7895 0.8081 1.6617 0.7974 1.6989 0.7946 1.7172 0.7906 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8566 1.0020 0.9469 0.7293 0.5453 0.4980 0.2128 0.2402 0.7897 0.6442 0.1661 0.7376 0.6067 0.7879 0.1877 0.7911 0.6537 0.1536 0.7967 0.7007 0.7842 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007984394 -781.622722575628 -10.00016 9.47308 -0.52709 -6.56955 5.91259 -0.65697 -1.78998 1.62051 -0.16947 0.85916 2.18380 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9545,.4396,.0434;-.1438,.71,.8919;1.0561,1.4014,-.9288;2.1006,.327,.8113;.7211,-.887,-.6435;.7201,-1.7096,-.0519;-.047,-.9231,-1.3442;-1.2563,3.1285,-.7102;-2.6281,1.4742,-1.2247;1.6948,-.6762,2.6544;-1.0978,-.9677,-2.3416;-1.8485,-.3457,-2.1231;.7362,-2.8948,.9542;1.4964,-3.4714,.8515;-.7626,-.6895,-3.1974;.8418,-2.4508,1.8263;-2.9794,.7455,-1.7889;-3.7611,.4125,-1.3456;-1.8752,2.6009,-.1987;-1.306,2.0367,.3447;1.104,-1.294,3.1013;.284,-.8021,3.1963; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 672.3939567511 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.034e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9545,.4396,.0434;-.1438,.71,.8919;1.0561,1.4014,-.9288;2.1006,.327,.8113;.7211,-.887,-.6435;.7201,-1.7096,-.0519;-.047,-.9231,-1.3442;-1.2563,3.1285,-.7102;-2.6281,1.4742,-1.2247;1.6948,-.6762,2.6544;-1.0978,-.9677,-2.3416;-1.8485,-.3457,-2.1231;.7362,-2.8948,.9542;1.4964,-3.4714,.8515;-.7626,-.6895,-3.1974;.8418,-2.4508,1.8263;-2.9794,.7455,-1.7889;-3.7611,.4125,-1.3456;-1.8752,2.6009,-.1987;-1.306,2.0367,.3447;1.104,-1.294,3.1013;.284,-.8021,3.1963; -781.69039655 672.39395675 -1454.08435330 -2423.67942051 969.59506721 -1558.71182071 777.02142416 2.00600881 45.999932212489 45.999932212489 91.999864424979 -49.233844651735 -4.185697701621 -53.419542353356 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8568 -681.6246 -681.4565 -531.3323 -530.9672 -530.9340 -530.8414 -530.6258 -530.4867 -192.2961 -35.7038 -34.4188 -34.3474 -31.6999 -31.1368 -30.9186 -30.7179 -30.5681 -30.2040 -17.8076 -17.7658 -16.8501 -16.7975 -16.6695 -16.5375 -16.4568 -16.0001 -15.2963 -15.0276 -13.8679 -13.4394 -13.2450 -13.0759 -12.6003 -12.5739 -12.3168 -12.2160 -11.9074 -11.7161 -11.5173 -11.2951 -10.8939 -10.6902 -10.5444 -10.4436 -10.2905 2.7112 3.0703 3.7693 4.0416 4.3528 5.5828 6.1382 6.7124 7.4738 7.7655 8.0846 8.5552 8.6148 9.3174 10.1631 10.4562 11.2495 12.8399 14.4126 15.1111 21.7871 22.2547 22.3495 22.7711 23.2610 23.7401 23.9078 24.6666 24.9559 25.4555 25.5078 26.2963 26.5829 26.9583 27.1560 27.8785 28.1029 28.5659 29.6704 29.9449 30.2449 30.7334 31.0514 31.5546 31.8213 31.9683 32.0733 32.4595 32.7016 33.0249 33.3927 33.7968 33.8524 34.0592 34.3453 34.7213 34.9787 35.8933 36.0895 36.7367 37.0905 37.7311 38.1374 40.0837 40.5323 41.0796 42.0746 45.2538 45.9169 46.2487 46.9263 47.2582 47.4376 47.6228 47.7921 47.8082 47.8912 48.0347 48.1464 48.2133 48.4232 48.4670 48.6076 48.6572 48.7291 48.9896 49.1939 49.5508 49.8573 51.6548 52.2513 52.6788 52.9068 53.2169 53.6980 56.4028 57.3054 59.8602 65.1425 66.5470 67.4358 67.6688 68.0709 68.7479 69.0630 69.1338 69.7589 72.3455 73.7491 73.9116 74.8238 75.8328 76.9091 80.2076 82.5469 88.2418 89.0436 89.4699 270.1547 687.4998 688.4660 691.8664 693.5451 695.6244 698.0726 890.3243 892.0814 899.7819 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.724509 -0.414485 -0.366097 -0.378513 -0.808161 0.509708 0.524093 0.436841 0.463644 0.458982 -0.876973 0.479014 -0.861439 0.435032 0.437995 0.463633 -0.876951 0.428462 -0.853343 0.467772 -0.834354 0.440632 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2755 9.4145 9.3661 9.3785 8.8082 0.4903 0.4759 0.5632 0.5364 0.5410 8.8770 0.5210 8.8614 0.5650 0.5620 0.5364 8.8770 0.5715 8.8533 0.5322 8.8344 0.5594 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 0.7245 -0.4145 -0.3661 -0.3785 -0.8082 0.5097 0.5241 0.4368 0.4636 0.4590 -0.8770 0.4790 -0.8614 0.4350 0.4380 0.4636 -0.8770 0.4285 -0.8533 0.4678 -0.8344 0.4406 3.6327 0.9959 1.0443 1.0346 1.8241 0.7659 0.7449 0.7927 0.8106 0.7920 1.6821 0.7970 1.6944 0.7923 0.7895 0.8079 1.6622 0.7975 1.6985 0.7947 1.7177 0.7905 3.6327 0.9959 1.0443 1.0346 1.8241 0.7659 0.7449 0.7927 0.8106 0.7920 1.6821 0.7970 1.6944 0.7923 0.7895 0.8079 1.6622 0.7975 1.6985 0.7947 1.7177 0.7905 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8561 1.0016 0.9466 0.7292 0.5443 0.4985 0.2136 0.2396 0.7894 0.6443 0.1658 0.7375 0.6066 0.7880 0.1880 0.7911 0.6530 0.1542 0.7968 0.7011 0.7844 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007984308 -781.622778185003 -10.02586 9.49391 -0.53196 -6.57179 5.91508 -0.65671 -1.79063 1.62883 -0.16181 0.86048 2.18717 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9587,.439,.0443;-.1389,.705,.8963;1.0569,1.4038,-.9256;2.1065,.3266,.8105;.7253,-.8869,-.6446;.7199,-1.7099,-.0512;-.043,-.9193,-1.3445;-1.256,3.1248,-.7105;-2.6302,1.4732,-1.23;1.6913,-.6745,2.652;-1.0982,-.9636,-2.3392;-1.8515,-.3441,-2.122;.7332,-2.8901,.9536;1.4931,-3.4673,.8525;-.7666,-.6884,-3.1971;.8379,-2.4461,1.8262;-2.9848,.7452,-1.7935;-3.7646,.413,-1.3459;-1.8739,2.5954,-.2023;-1.3057,2.0323,.342;1.1069,-1.2973,3.1006;.2875,-.8063,3.2054; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 672.3865137383 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.031e-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 0.008 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9587,.439,.0443;-.1389,.705,.8963;1.0569,1.4038,-.9256;2.1065,.3266,.8105;.7253,-.8869,-.6446;.7199,-1.7099,-.0512;-.043,-.9193,-1.3445;-1.256,3.1248,-.7105;-2.6302,1.4732,-1.23;1.6913,-.6745,2.652;-1.0982,-.9636,-2.3392;-1.8515,-.3441,-2.122;.7332,-2.8901,.9536;1.4931,-3.4673,.8525;-.7666,-.6884,-3.1971;.8379,-2.4461,1.8262;-2.9848,.7452,-1.7935;-3.7646,.413,-1.3459;-1.8739,2.5954,-.2023;-1.3057,2.0323,.342;1.1069,-1.2973,3.1006;.2875,-.8063,3.2054; -781.69043013 672.38651374 -1454.07694387 -2423.66825623 969.59131236 -1558.71176722 777.02133709 2.00600896 45.999928655654 45.999928655654 91.999857311308 -49.233904425214 -4.185735546125 -53.419639971339 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8513 -681.6222 -681.4575 -531.3280 -530.9796 -530.9363 -530.8289 -530.6170 -530.4905 -192.2954 -35.6952 -34.4097 -34.3445 -31.6931 -31.1446 -30.9211 -30.7245 -30.5687 -30.2044 -17.7986 -17.7575 -16.8546 -16.7899 -16.6672 -16.5406 -16.4561 -15.9970 -15.2906 -15.0232 -13.8714 -13.4492 -13.2449 -13.0711 -12.6020 -12.5795 -12.3125 -12.2108 -11.9052 -11.7138 -11.5162 -11.2907 -10.8936 -10.6894 -10.5452 -10.4459 -10.2914 2.7126 3.0719 3.7757 4.0429 4.3541 5.5778 6.1422 6.7140 7.4735 7.7752 8.1000 8.5543 8.6168 9.3218 10.1663 10.4694 11.2466 12.8358 14.4138 15.1087 21.7825 22.2524 22.3281 22.7767 23.2664 23.7324 23.9017 24.6691 24.9593 25.4610 25.5163 26.2890 26.5862 26.9635 27.1654 27.8846 28.1041 28.5591 29.6740 29.9507 30.2524 30.7387 31.0663 31.5490 31.8277 31.9763 32.0791 32.4704 32.7136 33.0281 33.3817 33.8022 33.8540 34.0653 34.3460 34.7350 34.9717 35.8952 36.0912 36.7329 37.0807 37.7289 38.1278 40.0812 40.5235 41.0855 42.0636 45.2497 45.9053 46.2274 46.9309 47.2607 47.4338 47.6210 47.7927 47.8015 47.8971 48.0318 48.1383 48.2091 48.4236 48.4732 48.6087 48.6494 48.7253 48.9726 49.1960 49.5624 49.8676 51.6568 52.2471 52.6678 52.9081 53.2139 53.6948 56.3953 57.3203 59.8532 65.1440 66.5378 67.4416 67.6879 68.0861 68.7591 69.0655 69.1244 69.7526 72.3318 73.7888 73.9126 74.8256 75.8568 76.9300 80.2095 82.5518 88.2308 89.0399 89.4590 270.1313 687.5071 688.4734 691.8812 693.5733 695.6263 698.0929 890.3118 892.0850 899.7816 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.725419 -0.415243 -0.366306 -0.378820 -0.808474 0.509985 0.524178 0.437019 0.463664 0.459264 -0.877325 0.478827 -0.861604 0.435194 0.437835 0.463996 -0.876697 0.428411 -0.853260 0.467673 -0.834255 0.440518 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2746 9.4152 9.3663 9.3788 8.8085 0.4900 0.4758 0.5630 0.5363 0.5407 8.8773 0.5212 8.8616 0.5648 0.5622 0.5360 8.8767 0.5716 8.8533 0.5323 8.8343 0.5595 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 0.7254 -0.4152 -0.3663 -0.3788 -0.8085 0.5100 0.5242 0.4370 0.4637 0.4593 -0.8773 0.4788 -0.8616 0.4352 0.4378 0.4640 -0.8767 0.4284 -0.8533 0.4677 -0.8343 0.4405 3.6317 0.9948 1.0443 1.0343 1.8239 0.7653 0.7449 0.7926 0.8105 0.7918 1.6813 0.7972 1.6945 0.7922 0.7897 0.8076 1.6627 0.7975 1.6986 0.7947 1.7182 0.7905 3.6317 0.9948 1.0443 1.0343 1.8239 0.7653 0.7449 0.7926 0.8105 0.7918 1.6813 0.7972 1.6945 0.7922 0.7897 0.8076 1.6627 0.7975 1.6986 0.7947 1.7182 0.7905 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8555 1.0013 0.9461 0.7295 0.5429 0.4993 0.2145 0.2388 0.7892 0.6445 0.1655 0.7371 0.6065 0.7881 0.1883 0.7909 0.6519 0.1549 0.7969 0.7016 0.7846 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007985394 -781.622813731403 -10.06536 9.52284 -0.54252 -6.56232 5.90924 -0.65307 -1.79727 1.64864 -0.14863 0.86193 2.19086 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9635,.4377,.046;-.1343,.6993,.8996;1.0599,1.4053,-.9214;2.112,.3255,.8118;.7315,-.8869,-.646;.7207,-1.7101,-.0503;-.0372,-.9155,-1.3444;-1.2539,3.119,-.713;-2.6354,1.4715,-1.2338;1.6898,-.6748,2.6488;-1.0982,-.9579,-2.3367;-1.8543,-.3413,-2.1208;.7274,-2.8829,.9537;1.4852,-3.4627,.8509;-.771,-.6859,-3.1972;.8372,-2.4384,1.826;-2.9917,.7453,-1.7983;-3.7704,.413,-1.3488;-1.8731,2.5892,-.2065;-1.3071,2.0254,.3391;1.1109,-1.3002,3.1016;.2923,-.8099,3.2164; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 672.4155462472 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.030e-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 0.008 sec Total time needed 0.018 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9635,.4377,.046;-.1343,.6993,.8996;1.0599,1.4053,-.9214;2.112,.3255,.8118;.7315,-.8869,-.646;.7207,-1.7101,-.0503;-.0372,-.9155,-1.3444;-1.2539,3.119,-.713;-2.6354,1.4715,-1.2338;1.6898,-.6748,2.6488;-1.0982,-.9579,-2.3367;-1.8543,-.3413,-2.1208;.7274,-2.8829,.9537;1.4852,-3.4627,.8509;-.771,-.6859,-3.1972;.8372,-2.4384,1.826;-2.9917,.7453,-1.7983;-3.7704,.413,-1.3488;-1.8731,2.5892,-.2065;-1.3071,2.0254,.3391;1.1109,-1.3002,3.1016;.2923,-.8099,3.2164; -781.69049902 672.41554625 -1454.10604527 -2423.72878393 969.62273866 -1558.70861920 777.01812018 2.00601322 45.999924575792 45.999924575792 91.999849151584 -49.233539549727 -4.185781010906 -53.419320560634 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-11.7115 -11.5153 -11.2873 -10.8918 -10.6885 -10.5481 -10.4475 -10.2913 2.7118 3.0715 3.7775 4.0400 4.3536 5.5731 6.1409 6.7156 7.4749 7.7860 8.1180 8.5537 8.6185 9.3267 10.1708 10.4789 11.2488 12.8361 14.4138 15.1113 21.7789 22.2510 22.3167 22.7790 23.2708 23.7247 23.9007 24.6701 24.9606 25.4613 25.5178 26.2847 26.5794 26.9581 27.1741 27.8934 28.1045 28.5479 29.6746 29.9548 30.2592 30.7493 31.0789 31.5396 31.8303 31.9817 32.0801 32.4869 32.7235 33.0258 33.3724 33.8043 33.8579 34.0756 34.3454 34.7467 34.9638 35.8975 36.0895 36.7303 37.0740 37.7259 38.1158 40.0812 40.5173 41.0888 42.0603 45.2486 45.8997 46.2130 46.9389 47.2646 47.4303 47.6224 47.7923 47.7957 47.9081 48.0327 48.1291 48.2074 48.4305 48.4785 48.6120 48.6457 48.7289 48.9641 49.1992 49.5734 49.8789 51.6647 52.2405 52.6586 52.9125 53.2142 53.6929 56.3857 57.3300 59.8614 65.1467 66.5320 67.4114 67.7185 68.1214 68.7755 69.0720 69.1248 69.7503 72.3130 73.8066 73.9109 74.8264 75.8839 76.9466 80.2053 82.5700 88.2289 89.0479 89.4556 270.1236 687.5146 688.4755 691.8981 693.6151 695.6290 698.1188 890.3082 892.0924 899.7888 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.725481 -0.415625 -0.366261 -0.379064 -0.808257 0.510096 0.524205 0.437332 0.463642 0.459562 -0.877751 0.478558 -0.861703 0.435330 0.437609 0.464312 -0.876332 0.428252 -0.853518 0.467688 -0.834090 0.440536 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2745 9.4156 9.3663 9.3791 8.8083 0.4899 0.4758 0.5627 0.5364 0.5404 8.8778 0.5214 8.8617 0.5647 0.5624 0.5357 8.8763 0.5717 8.8535 0.5323 8.8341 0.5595 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 0.7255 -0.4156 -0.3663 -0.3791 -0.8083 0.5101 0.5242 0.4373 0.4636 0.4596 -0.8778 0.4786 -0.8617 0.4353 0.4376 0.4643 -0.8763 0.4283 -0.8535 0.4677 -0.8341 0.4405 3.6316 0.9943 1.0445 1.0342 1.8245 0.7648 0.7450 0.7924 0.8104 0.7917 1.6804 0.7975 1.6946 0.7920 0.7898 0.8074 1.6632 0.7977 1.6982 0.7947 1.7189 0.7904 3.6316 0.9943 1.0445 1.0342 1.8245 0.7648 0.7450 0.7924 0.8104 0.7917 1.6804 0.7975 1.6946 0.7920 0.7898 0.8074 1.6632 0.7977 1.6982 0.7947 1.7189 0.7904 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.8555 1.0013 0.9453 0.7303 0.5412 0.5006 0.2158 0.2375 0.7889 0.6447 0.1652 0.7363 0.6066 0.7883 0.1886 0.7908 0.6504 0.1563 0.7970 0.7019 0.7847 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007987122 -781.622839154609 -10.10764 9.55758 -0.55006 -6.55121 5.89540 -0.65581 -1.81369 1.67497 -0.13872 0.86712 2.20404 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9664,.4366,.0476;-.133,.6962,.8993;1.0654,1.4061,-.9172;2.1132,.3227,.8159;.7362,-.8862,-.6475;.7196,-1.7092,-.05;-.033,-.9117,-1.3442;-1.2524,3.1128,-.7158;-2.6401,1.4713,-1.2378;1.6926,-.6725,2.6469;-1.0977,-.954,-2.336;-1.8556,-.3398,-2.1205;.7226,-2.8772,.953;1.4787,-3.4595,.8512;-.7734,-.6831,-3.198;.8316,-2.4338,1.8267;-2.997,.7448,-1.8015;-3.7753,.4127,-1.3511;-1.8735,2.5845,-.2084;-1.3088,2.0195,.3376;1.1179,-1.3018,3.0999;.2994,-.8139,3.227; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 672.5065927452 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.028e-02 Time for diagonalization 0.009 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 0.018 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9664,.4366,.0476;-.133,.6962,.8993;1.0654,1.4061,-.9172;2.1132,.3227,.8159;.7362,-.8862,-.6475;.7196,-1.7092,-.05;-.033,-.9117,-1.3442;-1.2524,3.1128,-.7158;-2.6401,1.4713,-1.2378;1.6926,-.6725,2.6469;-1.0977,-.954,-2.336;-1.8556,-.3398,-2.1205;.7226,-2.8772,.953;1.4787,-3.4595,.8512;-.7734,-.6831,-3.198;.8316,-2.4338,1.8267;-2.997,.7448,-1.8015;-3.7753,.4127,-1.3511;-1.8735,2.5845,-.2084;-1.3088,2.0195,.3376;1.1179,-1.3018,3.0999;.2994,-.8139,3.227; -781.69060570 672.50659275 -1454.19719845 -2423.91902938 969.72183093 -1558.70935485 777.01874915 2.00601254 45.999922563506 45.999922563506 91.999845127012 -49.233557307020 -4.185862443727 -53.419419750747 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8404 -681.6217 -681.4535 -531.3155 -530.9951 -530.9494 -530.8051 -530.6294 -530.4835 -192.2863 -35.6898 -34.4028 -34.3417 -31.6868 -31.1531 -30.9159 -30.7236 -30.5614 -30.1965 -17.7872 -17.7421 -16.8660 -16.7684 -16.6793 -16.5320 -16.4514 -15.9917 -15.2856 -15.0182 -13.8773 -13.4594 -13.2460 -13.0666 -12.6037 -12.5803 -12.3045 -12.2044 -11.8990 -11.7081 -11.5133 -11.2887 -10.8921 -10.6862 -10.5452 -10.4458 -10.2863 2.7137 3.0717 3.7791 4.0388 4.3536 5.5802 6.1408 6.7207 7.4797 7.7908 8.1278 8.5542 8.6229 9.3283 10.1749 10.4832 11.2551 12.8431 14.4121 15.1183 21.7818 22.2513 22.3147 22.7776 23.2761 23.7214 23.8992 24.6695 24.9586 25.4590 25.5192 26.2767 26.5723 26.9554 27.1773 27.8977 28.1050 28.5460 29.6731 29.9614 30.2716 30.7496 31.0896 31.5394 31.8358 31.9893 32.0830 32.5011 32.7300 33.0264 33.3654 33.8083 33.8632 34.0815 34.3420 34.7482 34.9606 35.8981 36.0863 36.7272 37.0731 37.7241 38.1103 40.0852 40.5247 41.0937 42.0564 45.2541 45.9029 46.2059 46.9472 47.2738 47.4316 47.6236 47.7942 47.8035 47.9186 48.0397 48.1290 48.2141 48.4339 48.4864 48.6120 48.6516 48.7373 48.9701 49.2038 49.5790 49.8825 51.6752 52.2365 52.6570 52.9182 53.2208 53.7009 56.3780 57.3336 59.8827 65.1624 66.5351 67.3924 67.7513 68.1137 68.7832 69.0817 69.1212 69.7579 72.3229 73.8051 73.9215 74.8265 75.8958 76.9436 80.1947 82.5939 88.2391 89.0638 89.4652 270.1408 687.5250 688.4785 691.9007 693.6249 695.6206 698.1336 890.3147 892.1003 899.7995 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.724932 -0.415539 -0.366021 -0.379165 -0.807894 0.510426 0.524185 0.437306 0.463544 0.460091 -0.877939 0.478325 -0.861984 0.435521 0.437442 0.464714 -0.876282 0.428216 -0.853538 0.467665 -0.834471 0.440464 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2751 9.4155 9.3660 9.3792 8.8079 0.4896 0.4758 0.5627 0.5365 0.5399 8.8779 0.5217 8.8620 0.5645 0.5626 0.5353 8.8763 0.5718 8.8535 0.5323 8.8345 0.5595 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 0.7249 -0.4155 -0.3660 -0.3792 -0.8079 0.5104 0.5242 0.4373 0.4635 0.4601 -0.8779 0.4783 -0.8620 0.4355 0.4374 0.4647 -0.8763 0.4282 -0.8535 0.4677 -0.8345 0.4405 3.6323 0.9943 1.0448 1.0341 1.8251 0.7641 0.7452 0.7924 0.8104 0.7916 1.6799 0.7978 1.6945 0.7919 0.7899 0.8071 1.6633 0.7977 1.6981 0.7947 1.7187 0.7904 3.6323 0.9943 1.0448 1.0341 1.8251 0.7641 0.7452 0.7924 0.8104 0.7916 1.6799 0.7978 1.6945 0.7919 0.7899 0.8071 1.6633 0.7977 1.6981 0.7947 1.7187 0.7904 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8558 1.0017 0.9445 0.7310 0.5400 0.5017 0.2165 0.2365 0.7889 0.6449 0.1650 0.7352 0.6070 0.7884 0.1885 0.7906 0.6494 0.1568 0.7970 0.7019 0.7849 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007988314 -781.622849543013 -10.13794 9.57998 -0.55796 -6.54118 5.88210 -0.65908 -1.82512 1.69956 -0.12556 0.87263 2.21804 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9663,.4372,.0477;-.1342,.6978,.8969;1.068,1.4064,-.917;2.1118,.3224,.8177;.7371,-.8853,-.6478;.72,-1.7081,-.0499;-.0323,-.9117,-1.3437;-1.2517,3.1099,-.7171;-2.6426,1.4707,-1.2368;1.6959,-.6752,2.6469;-1.0971,-.9533,-2.3371;-1.8552,-.3397,-2.1214;.7193,-2.8755,.9539;1.4729,-3.4607,.8497;-.7724,-.681,-3.1985;.8335,-2.4315,1.8267;-2.9983,.7448,-1.8018;-3.7773,.4116,-1.3538;-1.8741,2.5838,-.2083;-1.3097,2.0179,.3373;1.1206,-1.3021,3.1022;.3031,-.8139,3.231; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 672.4702631701 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.030e-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 0.008 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9663,.4372,.0477;-.1342,.6978,.8969;1.068,1.4064,-.917;2.1118,.3224,.8177;.7371,-.8853,-.6478;.72,-1.7081,-.0499;-.0323,-.9117,-1.3437;-1.2517,3.1099,-.7171;-2.6426,1.4707,-1.2368;1.6959,-.6752,2.6469;-1.0971,-.9533,-2.3371;-1.8552,-.3397,-2.1214;.7193,-2.8755,.9539;1.4729,-3.4607,.8497;-.7724,-.681,-3.1985;.8335,-2.4315,1.8267;-2.9983,.7448,-1.8018;-3.7773,.4116,-1.3538;-1.8741,2.5838,-.2083;-1.3097,2.0179,.3373;1.1206,-1.3021,3.1022;.3031,-.8139,3.231; -781.69061728 672.47026317 -1454.16088045 -2423.84016730 969.67928685 -1558.71084481 777.02022753 2.00601064 45.999922400181 45.999922400181 91.999844800361 -49.233722365539 -4.185870285671 -53.419592651210 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 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-11.7085 -11.5152 -11.2944 -10.8934 -10.6889 -10.5496 -10.4423 -10.2829 2.7123 3.0710 3.7793 4.0371 4.3544 5.5819 6.1416 6.7208 7.4796 7.7899 8.1292 8.5541 8.6203 9.3258 10.1734 10.4767 11.2543 12.8435 14.4050 15.1176 21.7843 22.2570 22.3233 22.7748 23.2734 23.7226 23.9057 24.6689 24.9565 25.4544 25.5204 26.2810 26.5688 26.9498 27.1741 27.9008 28.1032 28.5479 29.6695 29.9576 30.2705 30.7547 31.0852 31.5392 31.8349 31.9860 32.0815 32.5038 32.7258 33.0247 33.3655 33.8069 33.8594 34.0817 34.3398 34.7393 34.9610 35.8936 36.0808 36.7276 37.0753 37.7193 38.1093 40.0864 40.5322 41.0901 42.0592 45.2555 45.9057 46.2085 46.9489 47.2748 47.4302 47.6243 47.7917 47.8016 47.9206 48.0402 48.1273 48.2191 48.4352 48.4831 48.6131 48.6534 48.7385 48.9748 49.2026 49.5734 49.8822 51.6799 52.2372 52.6569 52.9221 53.2220 53.7036 56.3723 57.3186 59.8875 65.1705 66.5378 67.3986 67.7521 68.1299 68.7838 69.0855 69.1215 69.7576 72.3361 73.8183 73.9286 74.8235 75.8836 76.9276 80.1776 82.5923 88.2448 89.0658 89.4654 270.1504 687.5231 688.4829 691.9085 693.6348 695.6148 698.1249 890.3165 892.0961 899.7963 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.724542 -0.415099 -0.365833 -0.379217 -0.807561 0.510316 0.524113 0.437190 0.463470 0.460099 -0.877862 0.478231 -0.861946 0.435507 0.437423 0.464631 -0.876367 0.428181 -0.853538 0.467642 -0.834520 0.440598 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2755 9.4151 9.3658 9.3792 8.8076 0.4897 0.4759 0.5628 0.5365 0.5399 8.8779 0.5218 8.8619 0.5645 0.5626 0.5354 8.8764 0.5718 8.8535 0.5324 8.8345 0.5594 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 0.7245 -0.4151 -0.3658 -0.3792 -0.8076 0.5103 0.5241 0.4372 0.4635 0.4601 -0.8779 0.4782 -0.8619 0.4355 0.4374 0.4646 -0.8764 0.4282 -0.8535 0.4676 -0.8345 0.4406 3.6327 0.9949 1.0449 1.0340 1.8256 0.7643 0.7453 0.7925 0.8105 0.7916 1.6800 0.7979 1.6945 0.7919 0.7900 0.8072 1.6631 0.7978 1.6981 0.7948 1.7187 0.7902 3.6327 0.9949 1.0449 1.0340 1.8256 0.7643 0.7453 0.7925 0.8105 0.7916 1.6800 0.7979 1.6945 0.7919 0.7900 0.8072 1.6631 0.7978 1.6981 0.7948 1.7187 0.7902 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.8562 1.0020 0.9442 0.7311 0.5400 0.5022 0.2167 0.2363 0.7890 0.6450 0.1650 0.7351 0.6074 0.7885 0.1882 0.7906 0.6493 0.1571 0.7971 0.7017 0.7849 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007987043 -781.622845924209 -10.13611 9.58228 -0.55383 -6.55038 5.88366 -0.66672 -1.82670 1.70016 -0.12654 0.87593 2.22643 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9668,.4385,.0478;-.1345,.6996,.8957;1.0705,1.408,-.9165;2.1115,.3223,.819;.7377,-.8839,-.648;.7196,-1.7065,-.0499;-.0316,-.9104,-1.3436;-1.2515,3.1069,-.7181;-2.6448,1.4694,-1.2366;1.6989,-.6759,2.647;-1.0966,-.9524,-2.3385;-1.8554,-.34,-2.1232;.7157,-2.8735,.9543;1.4664,-3.4621,.8496;-.7711,-.6788,-3.1992;.8322,-2.4303,1.8272;-3.0001,.7445,-1.8031;-3.7795,.4104,-1.3566;-1.8746,2.5824,-.2091;-1.3104,2.0159,.3364;1.1254,-1.3039,3.103;.309,-.8156,3.2393; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 672.3861012188 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.031e-02 Time for diagonalization 0.009 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 0.028 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9668,.4385,.0478;-.1345,.6996,.8957;1.0705,1.408,-.9165;2.1115,.3223,.819;.7377,-.8839,-.648;.7196,-1.7065,-.0499;-.0316,-.9104,-1.3436;-1.2515,3.1069,-.7181;-2.6448,1.4694,-1.2366;1.6989,-.6759,2.647;-1.0966,-.9524,-2.3385;-1.8554,-.34,-2.1232;.7157,-2.8735,.9543;1.4664,-3.4621,.8496;-.7711,-.6788,-3.1992;.8322,-2.4303,1.8272;-3.0001,.7445,-1.8031;-3.7795,.4104,-1.3566;-1.8746,2.5824,-.2091;-1.3104,2.0159,.3364;1.1254,-1.3039,3.103;.309,-.8156,3.2393; -781.69061219 672.38610122 -1454.07671341 -2423.67213109 969.59541767 -1558.71119938 777.02058718 2.00601017 45.999922145106 45.999922145106 91.999844290212 -49.233793380913 -4.185859335278 -53.419652716192 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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-11.7077 -11.5155 -11.2962 -10.8941 -10.6899 -10.5504 -10.4384 -10.2794 2.7123 3.0713 3.7817 4.0360 4.3561 5.5817 6.1451 6.7219 7.4795 7.7919 8.1330 8.5538 8.6180 9.3257 10.1720 10.4743 11.2499 12.8418 14.3994 15.1139 21.7879 22.2609 22.3274 22.7744 23.2730 23.7228 23.9100 24.6698 24.9560 25.4511 25.5250 26.2807 26.5691 26.9499 27.1744 27.9039 28.1016 28.5509 29.6683 29.9607 30.2732 30.7602 31.0853 31.5389 31.8356 31.9868 32.0858 32.5072 32.7256 33.0264 33.3649 33.8015 33.8611 34.0816 34.3409 34.7301 34.9602 35.8884 36.0763 36.7258 37.0736 37.7130 38.1073 40.0838 40.5391 41.0886 42.0573 45.2567 45.9028 46.2038 46.9517 47.2775 47.4275 47.6250 47.7922 47.7997 47.9224 48.0402 48.1291 48.2238 48.4362 48.4842 48.6139 48.6557 48.7378 48.9733 49.2019 49.5704 49.8854 51.6845 52.2385 52.6551 52.9246 53.2220 53.7070 56.3643 57.3078 59.8807 65.1719 66.5352 67.4156 67.7499 68.1381 68.7840 69.0888 69.1212 69.7544 72.3360 73.8426 73.9493 74.8199 75.8751 76.9139 80.1627 82.5818 88.2446 89.0613 89.4622 270.1487 687.5230 688.4890 691.9124 693.6402 695.6080 698.1182 890.3153 892.0899 899.7902 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.724761 -0.414861 -0.365784 -0.379351 -0.807455 0.510355 0.524016 0.437126 0.463415 0.460208 -0.877789 0.478106 -0.862033 0.435504 0.437386 0.464741 -0.876422 0.428119 -0.853601 0.467631 -0.834646 0.440575 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2752 9.4149 9.3658 9.3794 8.8075 0.4896 0.4760 0.5629 0.5366 0.5398 8.8778 0.5219 8.8620 0.5645 0.5626 0.5353 8.8764 0.5719 8.8536 0.5324 8.8346 0.5594 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 0.7248 -0.4149 -0.3658 -0.3794 -0.8075 0.5104 0.5240 0.4371 0.4634 0.4602 -0.8778 0.4781 -0.8620 0.4355 0.4374 0.4647 -0.8764 0.4281 -0.8536 0.4676 -0.8346 0.4406 3.6323 0.9953 1.0450 1.0338 1.8257 0.7642 0.7455 0.7926 0.8106 0.7916 1.6800 0.7981 1.6945 0.7919 0.7900 0.8071 1.6629 0.7978 1.6980 0.7948 1.7184 0.7902 3.6323 0.9953 1.0450 1.0338 1.8257 0.7642 0.7455 0.7926 0.8106 0.7916 1.6800 0.7981 1.6945 0.7919 0.7900 0.8071 1.6629 0.7978 1.6980 0.7948 1.7184 0.7902 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8565 1.0021 0.9439 0.7309 0.5399 0.5027 0.2168 0.2360 0.7890 0.6450 0.1650 0.7349 0.6078 0.7885 0.1880 0.7906 0.6492 0.1571 0.7971 0.7015 0.7850 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007984306 -781.622842276273 -10.14255 9.58892 -0.55363 -6.56326 5.89045 -0.67281 -1.82448 1.70470 -0.11978 0.87950 2.23551 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9675,.4411,.0483;-.1338,.7036,.8955;1.0733,1.4105,-.9159;2.1117,.3227,.8202;.737,-.8815,-.6477;.7172,-1.7037,-.0492;-.0314,-.9078,-1.3434;-1.2532,3.1034,-.7196;-2.6469,1.4681,-1.2395;1.7033,-.6776,2.646;-1.0955,-.9515,-2.3414;-1.8556,-.3411,-2.1264;.7101,-2.871,.9552;1.4563,-3.4653,.8499;-.7684,-.6749,-3.2006;.8302,-2.4292,1.8282;-3.0024,.7431,-1.8058;-3.7823,.409,-1.3598;-1.876,2.5794,-.2103;-1.3112,2.0136,.3353;1.1344,-1.3071,3.1058;.3195,-.8194,3.252; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 672.1831583039 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.032e-02 Time for diagonalization 0.007 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 0.015 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9675,.4411,.0483;-.1338,.7036,.8955;1.0733,1.4105,-.9159;2.1117,.3227,.8202;.737,-.8815,-.6477;.7172,-1.7037,-.0492;-.0314,-.9078,-1.3434;-1.2532,3.1034,-.7196;-2.6469,1.4681,-1.2395;1.7033,-.6776,2.646;-1.0955,-.9515,-2.3414;-1.8556,-.3411,-2.1264;.7101,-2.871,.9552;1.4563,-3.4653,.8499;-.7684,-.6749,-3.2006;.8302,-2.4292,1.8282;-3.0024,.7431,-1.8058;-3.7823,.409,-1.3598;-1.876,2.5794,-.2103;-1.3112,2.0136,.3353;1.1344,-1.3071,3.1058;.3195,-.8194,3.252; -781.69058297 672.18315830 -1453.87374127 -2423.26383323 969.39009195 -1558.71099273 777.02040977 2.00601036 45.999921429679 45.999921429679 91.999842859357 -49.233794866846 -4.185810214689 -53.419605081536 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 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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 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.8499 -681.6302 -681.4579 -531.3291 -531.0015 -530.9536 -530.8026 -530.6122 -530.4723 -192.2961 -35.6985 -34.4138 -34.3468 -31.6975 -31.1579 -30.9107 -30.7218 -30.5626 -30.1888 -17.7980 -17.7474 -16.8757 -16.7634 -16.6955 -16.5232 -16.4486 -15.9927 -15.2925 -15.0224 -13.8740 -13.4558 -13.2496 -13.0736 -12.6036 -12.5819 -12.3048 -12.2104 -11.9045 -11.7069 -11.5173 -11.2986 -10.8958 -10.6917 -10.5524 -10.4356 -10.2747 2.7112 3.0705 3.7835 4.0344 4.3576 5.5816 6.1482 6.7225 7.4765 7.7917 8.1340 8.5522 8.6154 9.3235 10.1690 10.4727 11.2380 12.8383 14.3944 15.1079 21.7892 22.2640 22.3343 22.7729 23.2716 23.7220 23.9171 24.6708 24.9541 25.4468 25.5288 26.2801 26.5706 26.9486 27.1761 27.9065 28.0991 28.5520 29.6648 29.9624 30.2752 30.7651 31.0844 31.5382 31.8382 31.9875 32.0922 32.5099 32.7259 33.0268 33.3597 33.7871 33.8652 34.0764 34.3375 34.7155 34.9582 35.8773 36.0666 36.7210 37.0694 37.7052 38.1042 40.0876 40.5477 41.0910 42.0558 45.2551 45.8971 46.1962 46.9571 47.2813 47.4254 47.6244 47.7935 47.7975 47.9242 48.0395 48.1309 48.2282 48.4365 48.4841 48.6164 48.6546 48.7356 48.9680 49.2021 49.5642 49.8855 51.6878 52.2448 52.6519 52.9284 53.2183 53.7107 56.3529 57.2859 59.8608 65.1788 66.5304 67.4381 67.7376 68.1375 68.7774 69.0858 69.1133 69.7473 72.3396 73.8603 73.9700 74.8218 75.8592 76.8947 80.1423 82.5566 88.2403 89.0527 89.4580 270.1404 687.5218 688.4979 691.9161 693.6419 695.5951 698.1067 890.3115 892.0793 899.7789 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.725305 -0.414574 -0.365754 -0.379423 -0.807477 0.510424 0.523851 0.437022 0.463348 0.460299 -0.877636 0.477964 -0.862178 0.435562 0.437343 0.464722 -0.876520 0.428097 -0.853768 0.467707 -0.834746 0.440432 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2747 9.4146 9.3658 9.3794 8.8075 0.4896 0.4761 0.5630 0.5367 0.5397 8.8776 0.5220 8.8622 0.5644 0.5627 0.5353 8.8765 0.5719 8.8538 0.5323 8.8347 0.5596 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 0.7253 -0.4146 -0.3658 -0.3794 -0.8075 0.5104 0.5239 0.4370 0.4633 0.4603 -0.8776 0.4780 -0.8622 0.4356 0.4373 0.4647 -0.8765 0.4281 -0.8538 0.4677 -0.8347 0.4404 3.6315 0.9957 1.0451 1.0337 1.8258 0.7642 0.7458 0.7926 0.8106 0.7916 1.6803 0.7983 1.6942 0.7919 0.7900 0.8071 1.6627 0.7978 1.6979 0.7949 1.7182 0.7901 3.6315 0.9957 1.0451 1.0337 1.8258 0.7642 0.7458 0.7926 0.8106 0.7916 1.6803 0.7983 1.6942 0.7919 0.7900 0.8071 1.6627 0.7978 1.6979 0.7949 1.7182 0.7901 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.8569 1.0021 0.9434 0.7303 0.5401 0.5031 0.2166 0.2358 0.7891 0.6451 0.1650 0.7346 0.6083 0.7886 0.1877 0.7906 0.6492 0.1570 0.7971 0.7012 0.7853 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007979108 -781.622838059086 -10.15384 9.59842 -0.55542 -6.58435 5.90691 -0.67744 -1.82589 1.71155 -0.11434 0.88346 2.24556 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9678,.4432,.0496;-.1325,.7069,.8977;1.0742,1.4123,-.9148;2.1122,.3229,.8208;.7353,-.8794,-.6464;.7143,-1.7016,-.0483;-.0318,-.9056,-1.3434;-1.2548,3.1024,-.7209;-2.6488,1.4656,-1.2403;1.7078,-.6781,2.6452;-1.0941,-.9501,-2.3441;-1.8558,-.3414,-2.1299;.7047,-2.8696,.9564;1.4471,-3.4684,.8492;-.7657,-.6718,-3.2022;.829,-2.4297,1.8296;-3.0039,.7421,-1.8088;-3.784,.4071,-1.364;-1.8773,2.5773,-.2124;-1.3124,2.0118,.3335;1.1428,-1.3097,3.1069;.3297,-.8219,3.2634; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 672.0309832626 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.033e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.009 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9678,.4432,.0496;-.1325,.7069,.8977;1.0742,1.4123,-.9148;2.1122,.3229,.8208;.7353,-.8794,-.6464;.7143,-1.7016,-.0483;-.0318,-.9056,-1.3434;-1.2548,3.1024,-.7209;-2.6488,1.4656,-1.2403;1.7078,-.6781,2.6452;-1.0941,-.9501,-2.3441;-1.8558,-.3414,-2.1299;.7047,-2.8696,.9564;1.4471,-3.4684,.8492;-.7657,-.6718,-3.2022;.829,-2.4297,1.8296;-3.0039,.7421,-1.8088;-3.784,.4071,-1.364;-1.8773,2.5773,-.2124;-1.3124,2.0118,.3335;1.1428,-1.3097,3.1069;.3297,-.8219,3.2634; -781.69056259 672.03098326 -1453.72154585 -2422.96369374 969.24214789 -1558.71075056 777.02018797 2.00601062 45.999920751802 45.999920751802 91.999841503604 -49.233793249734 -4.185779191324 -53.419572441058 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 -681.8482 -681.6303 -681.4586 -531.3297 -531.0009 -530.9503 -530.8015 -530.6102 -530.4701 -192.2969 -35.6981 -34.4130 -34.3477 -31.6962 -31.1559 -30.9089 -30.7196 -30.5612 -30.1873 -17.7988 -17.7466 -16.8740 -16.7619 -16.6930 -16.5226 -16.4460 -15.9913 -15.2920 -15.0225 -13.8716 -13.4549 -13.2488 -13.0718 -12.6028 -12.5797 -12.3029 -12.2103 -11.9045 -11.7061 -11.5168 -11.2964 -10.8948 -10.6910 -10.5514 -10.4328 -10.2735 2.7122 3.0707 3.7847 4.0335 4.3582 5.5835 6.1488 6.7240 7.4759 7.7945 8.1359 8.5539 8.6141 9.3247 10.1683 10.4743 11.2314 12.8386 14.3977 15.1079 21.7915 22.2679 22.3406 22.7746 23.2728 23.7207 23.9242 24.6733 24.9549 25.4438 25.5292 26.2810 26.5739 26.9500 27.1807 27.9073 28.0966 28.5518 29.6667 29.9698 30.2769 30.7718 31.0856 31.5390 31.8382 31.9897 32.0975 32.5121 32.7289 33.0287 33.3568 33.7756 33.8683 34.0737 34.3385 34.7044 34.9553 35.8697 36.0618 36.7179 37.0651 37.7014 38.1020 40.0902 40.5500 41.0919 42.0588 45.2573 45.8953 46.1957 46.9626 47.2849 47.4255 47.6270 47.7944 47.7984 47.9257 48.0406 48.1339 48.2303 48.4392 48.4867 48.6214 48.6551 48.7352 48.9679 49.2018 49.5640 49.8917 51.6910 52.2497 52.6536 52.9307 53.2143 53.7132 56.3474 57.2794 59.8459 65.1855 66.5318 67.4449 67.7296 68.1416 68.7789 69.0875 69.1201 69.7451 72.3400 73.8678 73.9814 74.8189 75.8559 76.8882 80.1387 82.5393 88.2403 89.0498 89.4625 270.1381 687.5244 688.5028 691.9144 693.6419 695.5914 698.0991 890.3133 892.0757 899.7758 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 0.725712 -0.414389 -0.365729 -0.379365 -0.807638 0.510455 0.523765 0.437040 0.463346 0.460389 -0.877597 0.477873 -0.862278 0.435520 0.437325 0.464798 -0.876520 0.428029 -0.853918 0.467776 -0.834876 0.440283 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 B F F F O H H H H H O H O H H H O H O H O H 4.2743 9.4144 9.3657 9.3794 8.8076 0.4895 0.4762 0.5630 0.5367 0.5396 8.8776 0.5221 8.8623 0.5645 0.5627 0.5352 8.8765 0.5720 8.8539 0.5322 8.8349 0.5597 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 0.7257 -0.4144 -0.3657 -0.3794 -0.8076 0.5105 0.5238 0.4370 0.4633 0.4604 -0.8776 0.4779 -0.8623 0.4355 0.4373 0.4648 -0.8765 0.4280 -0.8539 0.4678 -0.8349 0.4403 3.6309 0.9960 1.0451 1.0338 1.8255 0.7642 0.7460 0.7926 0.8106 0.7916 1.6803 0.7984 1.6940 0.7919 0.7900 0.8070 1.6626 0.7979 1.6976 0.7948 1.7178 0.7901 3.6309 0.9960 1.0451 1.0338 1.8255 0.7642 0.7460 0.7926 0.8106 0.7916 1.6803 0.7984 1.6940 0.7919 0.7900 0.8070 1.6626 0.7979 1.6976 0.7948 1.7178 0.7901 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.8572 1.0022 0.9433 0.7297 0.5403 0.5033 0.2163 0.2357 0.7891 0.6452 0.1649 0.7343 0.6085 0.7886 0.1877 0.7906 0.6494 0.1568 0.7972 0.7010 0.7856 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 18 9 20 10 11 10 14 11 16 12 13 12 15 15 20 16 17 18 19 20 21 -0.007974559 -781.622841394696 -10.16126 9.60375 -0.55751 -6.60161 5.92091 -0.68070 -1.83205 1.72298 -0.10907 0.88660 2.25356 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 B F F F O H H H H H O H O H H H O H O H O H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9678,.4432,.0496;-.1325,.7069,.8977;1.0742,1.4123,-.9148;2.1122,.3229,.8208;.7353,-.8794,-.6464;.7143,-1.7016,-.0483;-.0318,-.9056,-1.3434;-1.2548,3.1024,-.7209;-2.6488,1.4656,-1.2403;1.7078,-.6781,2.6452;-1.0941,-.9501,-2.3441;-1.8558,-.3414,-2.1299;.7047,-2.8696,.9564;1.4471,-3.4684,.8492;-.7657,-.6718,-3.2022;.829,-2.4297,1.8296;-3.0039,.7421,-1.8088;-3.784,.4071,-1.364;-1.8773,2.5773,-.2124;-1.3124,2.0118,.3335;1.1428,-1.3097,3.1069;.3297,-.8219,3.2634; 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 622 RIJ-ON(X) (HFX calculated with O(N)) on functions 622 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 92 Dim 174 ENuc 672.0309832626 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVTRAH auto Auto Start mean grad. ratio tolernc. 1.125000 Auto Start start iteration 1 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 3.330e-04 Converg. threshold II (energy diff.) 1.000e-06 Micro threshold 0.100 Minimum threshold for Micro iter. 0.010 NR start threshold (gradient norm) 0.001 Initial trust radius 0.400 Minimum AH scaling param. (alpha) 1.000 Maximum AH scaling param. (alpha) 1000.000 Orbital update algorithm Taylor David. guess on Maximum white noise 0.010 Quad. conv. algorithm NR COSX micro iterations for RIJONX calc off CNVSOSCF off CNVShift on LevelShift 0.2500 ShiftErr 0.0010 CNVZerner off CNVDamp on DampFac 0.7000 DampMax 0.9800 DampMin 0.0000 DampErr 0.1000 CNVRico off MaxIter 125 SCFMode Direct Integral package SHARK and LIBINT hybrid scheme DirectResetFreq 20 Thresh 1.000e-10 Eh TCut 1.000e-11 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-06 Eh 1-El. energy change 1.000e-03 Eh TolErr 1.000e-06 Smallest eigenvalue 2.033e-02 Time for diagonalization 0.009 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.011 sec Total time needed 0.021 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 4 163.80260959999998 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13/E:(2,3,4);;;;;/CRV:1.4,5.3;;;;;/rA:22nB4FFFO3HHHHHOHOHHHOHOHOH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;/rC:.9678,.4432,.0496;-.1325,.7069,.8977;1.0742,1.4123,-.9148;2.1122,.3229,.8208;.7353,-.8794,-.6464;.7143,-1.7016,-.0483;-.0318,-.9056,-1.3434;-1.2548,3.1024,-.7209;-2.6488,1.4656,-1.2403;1.7078,-.6781,2.6452;-1.0941,-.9501,-2.3441;-1.8558,-.3414,-2.1299;.7047,-2.8696,.9564;1.4471,-3.4684,.8492;-.7657,-.6718,-3.2022;.829,-2.4297,1.8296;-3.0039,.7421,-1.8088;-3.784,.4071,-1.364;-1.8773,2.5773,-.2124;-1.3124,2.0118,.3335;1.1428,-1.3097,3.1069;.3297,-.8219,3.2634; -781.69056048 672.03098326 -1453.72154374 -2422.96335853 969.24181478 -1558.71059538 777.02003490 2.00601082 45.999920751084 45.999920751084 91.999841502168 -49.233788948398 -4.185778770471 -53.419567718868 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 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 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 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