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:1.3181,.3696,.2584;2.4412,-.2542,.7274;.338,.4491,1.2866;1.5535,1.6545,-.2117;.7707,-.4449,-.8854;.7528,-1.4289,-.6962;-.1823,-.1209,-1.2831;-.2381,3.255,-2.3583;-2.4669,-.967,.9155;-.4468,-.967,1.864;-1.3844,.353,-1.6975;-2.0536,.129,-1.0109;.6205,-2.9352,-.0993;1.473,-3.1614,.281;-1.2805,1.3316,-1.7071;.0185,-2.8006,.6529;-2.9869,-.3415,.388;-3.1226,.4178,.9585;-.6201,2.9481,-1.5334;.1369,2.7449,-.9671;-.9831,-1.7802,1.917;-1.0423,-2.0171,2.8447; 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 688.2285657205 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 1.855e-02 Time for diagonalization 0.008 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 0.019 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:1.3181,.3696,.2584;2.4412,-.2542,.7274;.338,.4491,1.2866;1.5535,1.6545,-.2117;.7707,-.4449,-.8854;.7528,-1.4289,-.6962;-.1823,-.1209,-1.2831;-.2381,3.255,-2.3583;-2.4669,-.967,.9155;-.4468,-.967,1.864;-1.3844,.353,-1.6975;-2.0536,.129,-1.0109;.6205,-2.9352,-.0993;1.473,-3.1614,.281;-1.2805,1.3316,-1.7071;.0185,-2.8006,.6529;-2.9869,-.3415,.388;-3.1226,.4178,.9585;-.6201,2.9481,-1.5334;.1369,2.7449,-.9671;-.9831,-1.7802,1.917;-1.0423,-2.0171,2.8447; -781.69171105 688.22856572 -1469.92027677 -2455.11212797 985.19185120 -1558.69359555 777.00188451 2.00603580 46.000107527281 46.000107527281 92.000215054562 -49.228816020968 -4.186866443652 -53.415682464620 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 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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 -681.9154 -681.6762 -681.3813 -531.4676 -531.1743 -531.0998 -530.8118 -530.7406 -530.5832 -192.2782 -35.7016 -34.4558 -34.3299 -31.6266 -31.4215 -31.0574 -30.7971 -30.7725 -30.2429 -17.8368 -17.5175 -17.4149 -16.9427 -16.7484 -16.6340 -16.5049 -15.9339 -15.2934 -15.0012 -13.7472 -13.6133 -13.1324 -12.9148 -12.8820 -12.7048 -12.5393 -12.3230 -12.0064 -11.7459 -11.5169 -11.4444 -11.2022 -10.7395 -10.6125 -10.4895 -10.2894 2.1881 3.2193 3.5043 3.8764 5.4423 6.0535 6.1859 6.7865 6.9126 7.2591 7.7130 8.4961 9.0281 9.1072 9.8827 10.6498 11.4893 12.8208 14.1660 14.9934 21.1149 22.3504 22.7875 23.0550 23.5191 23.6948 24.0495 24.4562 25.0543 25.3785 25.7797 25.9240 26.3633 26.5868 27.2458 27.5834 28.6865 29.1156 29.2417 29.6362 30.0619 30.1879 30.7502 30.9855 31.5316 31.6627 32.2790 32.6692 33.1159 33.2064 33.5559 33.7257 33.8956 34.3346 34.5562 35.3224 35.7051 35.7616 36.4694 36.9324 37.3081 37.4670 38.1305 40.4362 40.5774 41.4670 42.1740 44.9313 45.8670 46.1288 46.9227 47.2800 47.3372 47.4867 47.5383 47.7673 47.8201 47.8944 47.9487 48.0883 48.2368 48.4310 48.6372 48.7387 48.9605 49.1450 49.5771 49.8702 51.0660 52.1383 52.4539 52.8182 53.1302 53.9474 54.3835 55.5420 56.3856 60.0527 65.7063 66.0629 66.3362 66.8938 67.4835 68.6002 69.2592 69.5049 70.9464 72.3032 72.5338 73.3477 74.2218 74.6262 75.2944 80.4723 82.8081 88.0319 88.9018 89.8414 270.2890 688.0939 688.5543 690.7147 692.5595 695.2994 698.5912 890.2495 891.6448 899.4412 -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 0.738748 -0.357416 -0.416071 -0.378989 -0.805680 0.504367 0.514967 0.431262 0.449764 0.475825 -0.903461 0.468390 -0.842755 0.440130 0.462839 0.455181 -0.844946 0.427441 -0.847444 0.462733 -0.873967 0.439082 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 4.2613 9.3574 9.4161 9.3790 8.8057 0.4956 0.4850 0.5687 0.5502 0.5242 8.9035 0.5316 8.8428 0.5599 0.5372 0.5448 8.8449 0.5726 8.8474 0.5373 8.8740 0.5609 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 0.7387 -0.3574 -0.4161 -0.3790 -0.8057 0.5044 0.5150 0.4313 0.4498 0.4758 -0.9035 0.4684 -0.8428 0.4401 0.4628 0.4552 -0.8449 0.4274 -0.8474 0.4627 -0.8740 0.4391 3.6027 1.0563 0.9932 1.0377 1.8263 0.7692 0.7486 0.7950 0.8114 0.7878 1.6749 0.8058 1.7152 0.7892 0.8105 0.8074 1.6908 0.7980 1.6919 0.7948 1.6862 0.7907 3.6027 1.0563 0.9932 1.0377 1.8263 0.7692 0.7486 0.7950 0.8114 0.7878 1.6749 0.8058 1.7152 0.7892 0.8105 0.8074 1.6908 0.7980 1.6919 0.7948 1.6862 0.7907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0194 0.8324 0.9234 0.7395 0.1164 0.5795 0.4476 0.1834 0.2953 0.7963 0.7152 0.6615 0.6531 0.6573 0.1495 0.7859 0.7017 0.1513 0.1045 0.7977 0.7149 0.7885 0 1 0 2 0 3 0 4 2 9 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008632219 -781.620178358657 -13.66134 12.95451 -0.70683 -5.40212 4.91138 -0.49074 -2.63304 3.73231 1.09927 1.39600 3.54836 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:1.3175,.369,.2591;2.4405,-.2554,.7277;.3378,.4487,1.2881;1.5528,1.6538,-.2111;.7691,-.4453,-.8841;.752,-1.4294,-.6954;-.1836,-.1212,-1.2824;-.2374,3.2537,-2.3587;-2.4668,-.9674,.9138;-.446,-.9673,1.8634;-1.3853,.3531,-1.698;-2.0545,.1321,-1.0105;.621,-2.9356,-.0992;1.4744,-3.1598,.2807;-1.2808,1.3314,-1.7112;.02,-2.8005,.6535;-2.9878,-.3413,.3882;-3.1202,.4181,.9592;-.6198,2.9481,-1.5336;.1369,2.7464,-.9664;-.9828,-1.7802,1.9167;-1.0411,-2.0175,2.8443; 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 688.2329377992 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 1.854e-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 0.018 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:1.3175,.369,.2591;2.4405,-.2554,.7277;.3378,.4487,1.2881;1.5528,1.6538,-.2111;.7691,-.4453,-.8841;.752,-1.4294,-.6954;-.1836,-.1212,-1.2824;-.2374,3.2537,-2.3587;-2.4668,-.9674,.9138;-.446,-.9673,1.8634;-1.3853,.3531,-1.698;-2.0545,.1321,-1.0105;.621,-2.9356,-.0992;1.4744,-3.1598,.2807;-1.2808,1.3314,-1.7112;.02,-2.8005,.6535;-2.9878,-.3413,.3882;-3.1202,.4181,.9592;-.6198,2.9481,-1.5336;.1369,2.7464,-.9664;-.9828,-1.7802,1.9167;-1.0411,-2.0175,2.8443; -781.69170889 688.23293780 -1469.92464669 -2455.11726370 985.19261700 -1558.69432485 777.00261595 2.00603485 46.000106404551 46.000106404551 92.000212809102 -49.228904823596 -4.186870631172 -53.415775454768 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 -681.9164 -681.6768 -681.3843 -531.4646 -531.1752 -531.1011 -530.8113 -530.7422 -530.5849 -192.2803 -35.7026 -34.4567 -34.3322 -31.6282 -31.4193 -31.0588 -30.7981 -30.7740 -30.2459 -17.8375 -17.5216 -17.4148 -16.9426 -16.7473 -16.6339 -16.5096 -15.9346 -15.2949 -15.0029 -13.7462 -13.6128 -13.1319 -12.9174 -12.8826 -12.7043 -12.5416 -12.3247 -12.0078 -11.7482 -11.5184 -11.4456 -11.2006 -10.7404 -10.6140 -10.4909 -10.2911 2.1894 3.2183 3.5046 3.8780 5.4428 6.0511 6.1868 6.7867 6.9133 7.2579 7.7100 8.4937 9.0251 9.1051 9.8801 10.6496 11.4898 12.8175 14.1650 14.9908 21.1115 22.3506 22.7860 23.0551 23.5188 23.6970 24.0466 24.4543 25.0523 25.3786 25.7791 25.9254 26.3655 26.5880 27.2454 27.5832 28.6834 29.1171 29.2431 29.6346 30.0612 30.1860 30.7457 30.9826 31.5287 31.6566 32.2798 32.6674 33.1138 33.2029 33.5567 33.7261 33.8961 34.3345 34.5551 35.3217 35.7039 35.7615 36.4691 36.9319 37.3057 37.4638 38.1376 40.4346 40.5792 41.4731 42.1774 44.9315 45.8637 46.1251 46.9222 47.2790 47.3364 47.4861 47.5372 47.7658 47.8169 47.8939 47.9477 48.0885 48.2386 48.4297 48.6356 48.7385 48.9574 49.1433 49.5673 49.8666 51.0633 52.1363 52.4520 52.8143 53.1288 53.9499 54.3798 55.5434 56.3822 60.0549 65.7043 66.0578 66.3271 66.8897 67.4826 68.6065 69.2609 69.5080 70.9291 72.3031 72.5351 73.3472 74.2392 74.6247 75.2942 80.4754 82.8064 88.0259 88.8945 89.8416 270.2872 688.1001 688.5538 690.7057 692.5673 695.2894 698.5884 890.2459 891.6426 899.4378 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 0.738832 -0.357497 -0.416216 -0.378930 -0.805677 0.504361 0.515026 0.431215 0.449789 0.475840 -0.903336 0.468303 -0.842676 0.440129 0.462795 0.455133 -0.844828 0.427410 -0.847376 0.462714 -0.874078 0.439066 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 4.2612 9.3575 9.4162 9.3789 8.8057 0.4956 0.4850 0.5688 0.5502 0.5242 8.9033 0.5317 8.8427 0.5599 0.5372 0.5449 8.8448 0.5726 8.8474 0.5373 8.8741 0.5609 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 0.7388 -0.3575 -0.4162 -0.3789 -0.8057 0.5044 0.5150 0.4312 0.4498 0.4758 -0.9033 0.4683 -0.8427 0.4401 0.4628 0.4551 -0.8448 0.4274 -0.8474 0.4627 -0.8741 0.4391 3.6026 1.0562 0.9930 1.0378 1.8263 0.7693 0.7486 0.7951 0.8114 0.7878 1.6750 0.8059 1.7154 0.7893 0.8105 0.8074 1.6909 0.7980 1.6919 0.7948 1.6861 0.7907 3.6026 1.0562 0.9930 1.0378 1.8263 0.7693 0.7486 0.7951 0.8114 0.7878 1.6750 0.8059 1.7154 0.7893 0.8105 0.8074 1.6909 0.7980 1.6919 0.7948 1.6861 0.7907 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 1.0193 0.8320 0.9237 0.7397 0.1166 0.5792 0.4476 0.1836 0.2953 0.7963 0.7153 0.6613 0.6531 0.6575 0.1495 0.7859 0.7016 0.1512 0.1046 0.7977 0.7150 0.7885 0 1 0 2 0 3 0 4 2 9 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008632780 -781.620180898160 -13.65207 12.95165 -0.70042 -5.39411 4.90759 -0.48652 -2.64179 3.73635 1.09456 1.38757 3.52693 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:1.3175,.369,.2591;2.4405,-.2554,.7277;.3378,.4487,1.2881;1.5528,1.6538,-.2111;.7691,-.4453,-.8841;.752,-1.4294,-.6954;-.1836,-.1212,-1.2824;-.2374,3.2537,-2.3587;-2.4668,-.9674,.9138;-.446,-.9673,1.8634;-1.3853,.3531,-1.698;-2.0545,.1321,-1.0105;.621,-2.9356,-.0992;1.4744,-3.1598,.2807;-1.2808,1.3314,-1.7112;.02,-2.8005,.6535;-2.9878,-.3413,.3882;-3.1202,.4181,.9592;-.6198,2.9481,-1.5336;.1369,2.7464,-.9664;-.9828,-1.7802,1.9167;-1.0411,-2.0175,2.8443; 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 688.2329377992 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 1.854e-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 0.020 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 163.80260959999998 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:1.3175,.369,.2591;2.4405,-.2554,.7277;.3378,.4487,1.2881;1.5528,1.6538,-.2111;.7691,-.4453,-.8841;.752,-1.4294,-.6954;-.1836,-.1212,-1.2824;-.2374,3.2537,-2.3587;-2.4668,-.9674,.9138;-.446,-.9673,1.8634;-1.3853,.3531,-1.698;-2.0545,.1321,-1.0105;.621,-2.9356,-.0992;1.4744,-3.1598,.2807;-1.2808,1.3314,-1.7112;.02,-2.8005,.6535;-2.9878,-.3413,.3882;-3.1202,.4181,.9592;-.6198,2.9481,-1.5336;.1369,2.7464,-.9664;-.9828,-1.7802,1.9167;-1.0411,-2.0175,2.8443; -781.69170972 688.23293780 -1469.92464752 -2455.11735190 985.19270438 -1558.69438383 777.00267410 2.00603477 46.000106404287 46.000106404287 92.000212808574 -49.228906475444 -4.186870699837 -53.415777175282 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 -681.9162 -681.6763 -681.3844 -531.4642 -531.1757 -531.1006 -530.8114 -530.7428 -530.5859 -192.2803 -35.7025 -34.4565 -34.3322 -31.6283 -31.4193 -31.0589 -30.7982 -30.7741 -30.2461 -17.8375 -17.5217 -17.4147 -16.9425 -16.7474 -16.6339 -16.5097 -15.9346 -15.2949 -15.0029 -13.7461 -13.6129 -13.1319 -12.9173 -12.8826 -12.7043 -12.5416 -12.3248 -12.0077 -11.7483 -11.5184 -11.4456 -11.2005 -10.7403 -10.6141 -10.4910 -10.2914 2.1894 3.2183 3.5046 3.8780 5.4427 6.0511 6.1867 6.7867 6.9133 7.2578 7.7100 8.4937 9.0250 9.1050 9.8801 10.6496 11.4898 12.8175 14.1651 14.9907 21.1115 22.3505 22.7860 23.0551 23.5188 23.6970 24.0466 24.4543 25.0522 25.3787 25.7791 25.9254 26.3655 26.5880 27.2454 27.5832 28.6834 29.1172 29.2432 29.6346 30.0612 30.1860 30.7456 30.9825 31.5286 31.6566 32.2798 32.6674 33.1139 33.2029 33.5567 33.7262 33.8961 34.3345 34.5552 35.3217 35.7039 35.7616 36.4691 36.9318 37.3057 37.4638 38.1375 40.4346 40.5792 41.4731 42.1774 44.9315 45.8637 46.1251 46.9222 47.2790 47.3363 47.4862 47.5372 47.7657 47.8169 47.8938 47.9476 48.0885 48.2385 48.4296 48.6355 48.7384 48.9574 49.1432 49.5672 49.8665 51.0632 52.1363 52.4519 52.8143 53.1288 53.9498 54.3798 55.5434 56.3822 60.0548 65.7043 66.0577 66.3270 66.8897 67.4826 68.6065 69.2609 69.5080 70.9290 72.3031 72.5351 73.3471 74.2393 74.6245 75.2940 80.4753 82.8063 88.0259 88.8945 89.8416 270.2871 688.1001 688.5537 690.7055 692.5676 695.2888 698.5879 890.2461 891.6427 899.4379 -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 0.738830 -0.357498 -0.416215 -0.378924 -0.805684 0.504362 0.515031 0.431218 0.449791 0.475838 -0.903348 0.468306 -0.842668 0.440126 0.462800 0.455130 -0.844830 0.427411 -0.847383 0.462718 -0.874073 0.439064 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 4.2612 9.3575 9.4162 9.3789 8.8057 0.4956 0.4850 0.5688 0.5502 0.5242 8.9033 0.5317 8.8427 0.5599 0.5372 0.5449 8.8448 0.5726 8.8474 0.5373 8.8741 0.5609 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 0.7388 -0.3575 -0.4162 -0.3789 -0.8057 0.5044 0.5150 0.4312 0.4498 0.4758 -0.9033 0.4683 -0.8427 0.4401 0.4628 0.4551 -0.8448 0.4274 -0.8474 0.4627 -0.8741 0.4391 3.6026 1.0562 0.9930 1.0378 1.8263 0.7693 0.7486 0.7951 0.8114 0.7878 1.6750 0.8059 1.7154 0.7893 0.8105 0.8074 1.6909 0.7980 1.6919 0.7948 1.6861 0.7907 3.6026 1.0562 0.9930 1.0378 1.8263 0.7693 0.7486 0.7951 0.8114 0.7878 1.6750 0.8059 1.7154 0.7893 0.8105 0.8074 1.6909 0.7980 1.6919 0.7948 1.6861 0.7907 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0193 0.8320 0.9237 0.7397 0.1166 0.5792 0.4476 0.1836 0.2953 0.7963 0.7153 0.6613 0.6531 0.6575 0.1495 0.7859 0.7016 0.1512 0.1046 0.7977 0.7150 0.7885 0 1 0 2 0 3 0 4 2 9 4 5 4 6 5 12 6 10 7 18 8 16 9 20 10 11 10 14 11 16 12 13 12 15 14 18 15 20 16 17 18 19 20 21 -0.008632780 -781.620181726077 -13.65207 12.95161 -0.70046 -5.39411 4.90757 -0.48654 -2.64179 3.73637 1.09458 1.38761 3.52703