Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8828,-.8135,1.0283;-1.9349,-1.4998,.4084;-1.0794,-.7684,2.4005;.3317,-1.4653,.7516;-.8429,.5713,.4835;-1.4023,.7906,-.362;.0918,1.0724,.4394;.0365,.2485,3.7008;-.0439,3.3369,-2.525;1.0095,-1.7305,-1.1675;1.3372,1.7074,.3228;1.7194,1.483,-.5454;1.9322,.9081,-2.2792;1.6052,-.0342,-2.2708;1.9219,1.3016,1.0154;2.7833,.9041,-2.7215;-.199,2.5059,-2.9805;.6148,1.9819,-2.85;.8137,.5336,4.1973;.8983,-.0932,4.9177;1.0285,-1.5416,-2.1129;.1007,-1.6364,-2.3875;-2.0556,1.1187,-1.6401;-1.442,1.6634,-2.1903;-2.1937,.294,-2.1248;-1.7973,-1.7129,-2.3215;-2.3149,-2.3873,-2.7646;-1.9495,-1.8257,-1.3693;2.6534,.3625,2.1872;2.4672,-.54,1.9164;2.1044,.4899,2.9895; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1087.8193353604 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 1.832e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.030 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8828,-.8135,1.0283;-1.9349,-1.4998,.4084;-1.0794,-.7684,2.4005;.3317,-1.4653,.7516;-.8429,.5713,.4835;-1.4023,.7906,-.362;.0918,1.0724,.4394;.0365,.2485,3.7008;-.0439,3.3369,-2.525;1.0095,-1.7305,-1.1675;1.3372,1.7074,.3228;1.7194,1.483,-.5454;1.9322,.9081,-2.2792;1.6052,-.0342,-2.2708;1.9219,1.3016,1.0154;2.7833,.9041,-2.7215;-.199,2.5059,-2.9805;.6148,1.9819,-2.85;.8137,.5336,4.1973;.8983,-.0932,4.9177;1.0285,-1.5416,-2.1129;.1007,-1.6364,-2.3875;-2.0556,1.1187,-1.6401;-1.442,1.6634,-2.1903;-2.1937,.294,-2.1248;-1.7973,-1.7129,-2.3215;-2.3149,-2.3873,-2.7646;-1.9495,-1.8257,-1.3693;2.6534,.3625,2.1872;2.4672,-.54,1.9164;2.1044,.4899,2.9895; -1010.55526863 1087.81933536 -2098.37460399 -3568.34155785 1469.96695386 -2014.99323053 1004.43796190 2.00609028 61.000066165599 61.000066165599 122.000132331198 -64.263368477422 -5.530454748832 -69.793823226253 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9225 -681.8593 -681.6255 -531.2549 -531.0121 -530.9511 -530.6877 -530.5926 -530.5355 -530.4393 -530.3869 -530.2595 -192.3955 -35.7987 -34.5727 -34.4124 -31.3910 -31.2508 -31.0866 -30.7421 -30.6728 -30.5238 -30.3352 -30.1447 -29.9185 -17.8830 -17.3829 -17.2961 -17.0517 -16.5936 -16.5136 -16.4731 -16.3893 -16.3501 -16.1334 -15.9338 -15.3640 -15.2064 -13.8819 -13.5964 -13.4453 -13.0821 -13.0033 -12.8892 -12.7562 -12.4559 -12.3954 -12.2297 -12.1630 -11.8124 -11.7519 -11.6165 -11.1757 -11.0112 -10.8324 -10.5189 -10.4124 -10.3091 -10.2843 -10.1674 -9.9880 2.2251 2.9666 3.1423 3.9030 4.2083 4.9089 5.2398 5.8617 5.9414 6.3092 7.0190 7.4902 7.5969 8.1089 8.3240 8.4020 9.0387 9.2088 9.3560 9.5956 10.1690 11.0619 11.7390 13.3803 14.2917 14.7418 21.3089 21.9990 22.1869 22.9405 23.1503 23.2343 23.5985 24.0557 24.2870 24.3050 24.6338 24.7802 25.2568 25.3568 25.9905 26.0684 26.1239 26.6897 26.8084 26.9389 27.2579 27.7064 28.0134 28.2763 28.6178 28.7757 29.4343 29.5923 29.9188 30.3585 30.6244 30.8402 31.0458 31.2994 31.6270 31.8240 32.2792 32.4140 32.7276 32.8764 33.0204 33.4354 33.7647 33.8349 33.9950 34.5764 34.6349 34.8028 35.3832 35.7723 36.3497 36.6346 37.0947 37.2287 37.3767 38.2079 38.4553 39.9818 40.4948 40.9370 41.5300 42.3668 44.7990 45.5445 45.7331 47.0116 47.2749 47.5063 47.6244 47.6857 47.8129 47.8511 47.9306 48.0033 48.1139 48.2418 48.2625 48.3009 48.3504 48.4378 48.5478 48.6055 48.6862 48.8454 48.9242 48.9790 49.2564 49.5545 49.8779 50.0275 50.5519 50.8741 51.6305 51.7498 52.4495 52.6569 53.0636 53.1416 53.5244 53.7083 53.8402 54.7738 55.1823 56.6795 60.6699 65.3910 66.2566 66.5456 67.5646 67.7728 67.9525 68.2194 68.9199 69.3207 69.9704 70.2458 70.8765 73.2207 73.2931 73.6377 73.8005 74.3965 75.0347 75.3260 76.0757 77.7987 81.5711 82.9651 88.3585 88.8715 89.2041 270.5162 687.8111 688.6145 689.0463 691.7347 692.7572 694.2311 695.0842 696.4046 699.2153 890.2803 891.1169 899.2668 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.751282 -0.394068 -0.371652 -0.406254 -0.816366 0.513824 0.513198 0.461932 0.428330 0.452627 -0.911465 0.452816 -0.888389 0.474045 0.469452 0.437515 -0.861154 0.456466 -0.846608 0.427528 -0.880919 0.455526 -0.892319 0.463858 0.445709 -0.868407 0.439733 0.471843 -0.864881 0.426345 0.460453 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2487 9.3941 9.3717 9.4063 8.8164 0.4862 0.4868 0.5381 0.5717 0.5474 8.9115 0.5472 8.8884 0.5260 0.5305 0.5625 8.8612 0.5435 8.8466 0.5725 8.8809 0.5445 8.8923 0.5361 0.5543 8.8684 0.5603 0.5282 8.8649 0.5737 0.5395 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7513 -0.3941 -0.3717 -0.4063 -0.8164 0.5138 0.5132 0.4619 0.4283 0.4526 -0.9115 0.4528 -0.8884 0.4740 0.4695 0.4375 -0.8612 0.4565 -0.8466 0.4275 -0.8809 0.4555 -0.8923 0.4639 0.4457 -0.8684 0.4397 0.4718 -0.8649 0.4263 0.4605 3.5843 1.0195 1.0471 1.0027 1.8035 0.7609 0.7555 0.7941 0.7972 0.8015 1.6592 0.8149 1.6813 0.8003 0.8081 0.7911 1.6775 0.8108 1.6871 0.7981 1.6772 0.8100 1.6744 0.8115 0.8107 1.6875 0.7903 0.7880 1.6835 0.8065 0.8098 3.5843 1.0195 1.0471 1.0027 1.8035 0.7609 0.7555 0.7941 0.7972 0.8015 1.6592 0.8149 1.6813 0.8003 0.8081 0.7911 1.6775 0.8108 1.6871 0.7981 1.6772 0.8100 1.6744 0.8115 0.8107 1.6875 0.7903 0.7880 1.6835 0.8065 0.8098 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8788 0.9459 0.8838 0.7783 0.4995 0.4658 0.2512 0.2814 0.7206 0.7975 0.7354 0.6886 0.6275 0.1201 0.6090 0.7882 0.1255 0.1884 0.1785 0.6830 0.1664 0.7989 0.1388 0.7037 0.1070 0.6431 0.7305 0.7877 0.6827 0.7885 0.6723 0 1 0 2 0 3 0 4 4 5 4 6 5 22 6 10 7 18 8 16 9 20 10 11 10 14 11 12 12 13 12 15 12 17 13 20 14 28 16 17 16 23 18 19 18 30 20 21 21 25 22 23 22 24 25 26 25 27 28 29 28 30 -0.013268773 -1010.458434158101 9.33081 -8.72999 0.60082 9.31278 -10.10890 -0.79612 -12.16427 11.07443 -1.08984 1.47734 3.75510 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8837,-.812,1.0286;-1.9364,-1.4981,.4089;-1.0795,-.7673,2.4008;.3307,-1.4639,.751;-.8441,.5726,.484;-1.4032,.7913,-.3619;.0907,1.0736,.4401;.0367,.247,3.7;-.0441,3.3376,-2.5301;1.0102,-1.7296,-1.166;1.3364,1.7085,.3241;1.7189,1.4854,-.5443;1.9338,.9074,-2.2783;1.6011,-.033,-2.2741;1.9218,1.3021,1.0156;2.7838,.9016,-2.7227;-.1989,2.505,-2.9806;.615,1.9818,-2.849;.814,.5312,4.1971;.8985,-.0968,4.9166;1.0295,-1.5414,-2.1116;.1015,-1.6366,-2.3859;-2.0561,1.118,-1.6407;-1.4428,1.6642,-2.1897;-2.192,.293,-2.1258;-1.7961,-1.7128,-2.3202;-2.3128,-2.3879,-2.764;-1.9483,-1.826,-1.368;2.6546,.3616,2.1873;2.4687,-.5412,1.9162;2.1039,.4894,2.9883; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1087.8392672085 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 1.832e-02 Time for diagonalization 0.015 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.015 sec Total time needed 0.031 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8837,-.812,1.0286;-1.9364,-1.4981,.4089;-1.0795,-.7673,2.4008;.3307,-1.4639,.751;-.8441,.5726,.484;-1.4032,.7913,-.3619;.0907,1.0736,.4401;.0367,.247,3.7;-.0441,3.3376,-2.5301;1.0102,-1.7296,-1.166;1.3364,1.7085,.3241;1.7189,1.4854,-.5443;1.9338,.9074,-2.2783;1.6011,-.033,-2.2741;1.9218,1.3021,1.0156;2.7838,.9016,-2.7227;-.1989,2.505,-2.9806;.615,1.9818,-2.849;.814,.5312,4.1971;.8985,-.0968,4.9166;1.0295,-1.5414,-2.1116;.1015,-1.6366,-2.3859;-2.0561,1.118,-1.6407;-1.4428,1.6642,-2.1897;-2.192,.293,-2.1258;-1.7961,-1.7128,-2.3202;-2.3128,-2.3879,-2.764;-1.9483,-1.826,-1.368;2.6546,.3616,2.1873;2.4687,-.5412,1.9162;2.1039,.4894,2.9883; -1010.55528643 1087.83926721 -2098.39455363 -3568.38088099 1469.98632736 -2014.99244687 1004.43716045 2.00609110 61.000067240097 61.000067240097 122.000134480195 -64.263319930292 -5.530447729727 -69.793767660019 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9215 -681.8597 -681.6285 -531.2572 -531.0068 -530.9532 -530.6878 -530.5902 -530.5325 -530.4405 -530.3901 -530.2580 -192.3961 -35.7986 -34.5717 -34.4152 -31.3916 -31.2505 -31.0830 -30.7410 -30.6751 -30.5221 -30.3346 -30.1460 -29.9186 -17.8842 -17.3842 -17.2969 -17.0510 -16.5930 -16.5146 -16.4747 -16.3908 -16.3525 -16.1303 -15.9319 -15.3649 -15.2063 -13.8806 -13.5969 -13.4459 -13.0819 -13.0037 -12.8874 -12.7566 -12.4549 -12.3945 -12.2314 -12.1614 -11.8120 -11.7525 -11.6171 -11.1772 -11.0121 -10.8296 -10.5170 -10.4151 -10.3089 -10.2830 -10.1690 -9.9869 2.2249 2.9656 3.1435 3.9068 4.2096 4.9094 5.2404 5.8615 5.9404 6.3098 7.0200 7.4885 7.5967 8.1107 8.3246 8.4016 9.0390 9.2067 9.3548 9.5906 10.1658 11.0592 11.7419 13.3779 14.2887 14.7404 21.3116 22.0022 22.1883 22.9331 23.1518 23.2371 23.6009 24.0523 24.2863 24.3026 24.6408 24.7823 25.2568 25.3558 25.9894 26.0695 26.1232 26.6923 26.8093 26.9414 27.2557 27.7018 28.0144 28.2770 28.6201 28.7756 29.4306 29.5880 29.9157 30.3563 30.6259 30.8422 31.0492 31.3043 31.6291 31.8210 32.2826 32.4102 32.7287 32.8850 33.0231 33.4347 33.7611 33.8338 33.9967 34.5610 34.6356 34.8034 35.3813 35.7739 36.3505 36.6346 37.0928 37.2289 37.3785 38.2012 38.4502 39.9799 40.4937 40.9373 41.5374 42.3655 44.7999 45.5423 45.7305 47.0119 47.2739 47.5062 47.6249 47.6877 47.8140 47.8539 47.9295 48.0018 48.1159 48.2447 48.2657 48.3010 48.3470 48.4354 48.5452 48.6083 48.6863 48.8432 48.9224 48.9779 49.2531 49.5546 49.8763 50.0248 50.5562 50.8773 51.6344 51.7502 52.4546 52.6607 53.0627 53.1474 53.5242 53.7132 53.8426 54.7742 55.1853 56.6802 60.6776 65.3868 66.2649 66.5498 67.5719 67.7882 67.9503 68.2099 68.9158 69.3117 69.9675 70.2433 70.8611 73.2244 73.2959 73.6401 73.8016 74.3991 75.0395 75.3041 76.0683 77.7903 81.5599 82.9694 88.3531 88.8670 89.2071 270.5168 687.8126 688.6170 689.0442 691.7378 692.7584 694.2331 695.0782 696.3964 699.2108 890.2774 891.1160 899.2640 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.751277 -0.394306 -0.371482 -0.406288 -0.816158 0.513847 0.513263 0.461972 0.428459 0.452669 -0.911331 0.452941 -0.888503 0.473969 0.469391 0.437530 -0.861299 0.456293 -0.846707 0.427522 -0.880912 0.455395 -0.892350 0.463887 0.445773 -0.868435 0.439764 0.471958 -0.864839 0.426272 0.460428 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2487 9.3943 9.3715 9.4063 8.8162 0.4862 0.4867 0.5380 0.5715 0.5473 8.9113 0.5471 8.8885 0.5260 0.5306 0.5625 8.8613 0.5437 8.8467 0.5725 8.8809 0.5446 8.8923 0.5361 0.5542 8.8684 0.5602 0.5280 8.8648 0.5737 0.5396 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7513 -0.3943 -0.3715 -0.4063 -0.8162 0.5138 0.5133 0.4620 0.4285 0.4527 -0.9113 0.4529 -0.8885 0.4740 0.4694 0.4375 -0.8613 0.4563 -0.8467 0.4275 -0.8809 0.4554 -0.8923 0.4639 0.4458 -0.8684 0.4398 0.4720 -0.8648 0.4263 0.4604 3.5843 1.0192 1.0474 1.0026 1.8038 0.7609 0.7554 0.7941 0.7971 0.8016 1.6594 0.8148 1.6811 0.8003 0.8081 0.7911 1.6773 0.8111 1.6869 0.7981 1.6772 0.8101 1.6745 0.8114 0.8107 1.6875 0.7903 0.7879 1.6835 0.8066 0.8098 3.5843 1.0192 1.0474 1.0026 1.8038 0.7609 0.7554 0.7941 0.7971 0.8016 1.6594 0.8148 1.6811 0.8003 0.8081 0.7911 1.6773 0.8111 1.6869 0.7981 1.6772 0.8101 1.6745 0.8114 0.8107 1.6875 0.7903 0.7879 1.6835 0.8066 0.8098 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8784 0.9460 0.8837 0.7787 0.4995 0.4658 0.2512 0.2812 0.7204 0.7974 0.7353 0.6888 0.6277 0.1198 0.6089 0.7882 0.1256 0.1885 0.1784 0.6831 0.1662 0.7989 0.1388 0.7037 0.1071 0.6432 0.7304 0.7877 0.6825 0.7887 0.6723 0 1 0 2 0 3 0 4 4 5 4 6 5 22 6 10 7 18 8 16 9 20 10 11 10 14 11 12 12 13 12 15 12 17 13 20 14 28 16 17 16 23 18 19 18 30 20 21 21 25 22 23 22 24 25 26 25 27 28 29 28 30 -0.013268510 -1010.458430424165 9.33546 -8.73896 0.59650 9.30274 -10.09635 -0.79361 -12.17432 11.07570 -1.09861 1.48074 3.76374 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8848,-.81,1.029;-1.9381,-1.4962,.4096;-1.0799,-.7659,2.4011;.3294,-1.4621,.7506;-.8456,.5743,.4846;-1.4042,.7923,-.3619;.0894,1.0752,.4408;.0367,.2448,3.6992;-.0447,3.3389,-2.5357;1.0102,-1.7284,-1.1647;1.3354,1.7095,.3247;1.7182,1.4858,-.5434;1.9337,.9068,-2.2796;1.6057,-.0354,-2.2713;1.9208,1.3032,1.016;2.7841,.903,-2.723;-.1993,2.5043,-2.9816;.6147,1.982,-2.8494;.8142,.5283,4.1965;.8991,-.1009,4.9149;1.0294,-1.5414,-2.1107;.1011,-1.6358,-2.3842;-2.0565,1.1176,-1.6414;-1.4433,1.6637,-2.1903;-2.1915,.2919,-2.1258;-1.7948,-1.713,-2.3187;-2.3107,-2.3886,-2.763;-1.948,-1.8255,-1.3666;2.6554,.3611,2.187;2.471,-.5419,1.9149;2.1047,.487,2.9882; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1087.8705518805 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 1.832e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.024 sec Total time needed 0.041 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8848,-.81,1.029;-1.9381,-1.4962,.4096;-1.0799,-.7659,2.4011;.3294,-1.4621,.7506;-.8456,.5743,.4846;-1.4042,.7923,-.3619;.0894,1.0752,.4408;.0367,.2448,3.6992;-.0447,3.3389,-2.5357;1.0102,-1.7284,-1.1647;1.3354,1.7095,.3247;1.7182,1.4858,-.5434;1.9337,.9068,-2.2796;1.6057,-.0354,-2.2713;1.9208,1.3032,1.016;2.7841,.903,-2.723;-.1993,2.5043,-2.9816;.6147,1.982,-2.8494;.8142,.5283,4.1965;.8991,-.1009,4.9149;1.0294,-1.5414,-2.1107;.1011,-1.6358,-2.3842;-2.0565,1.1176,-1.6414;-1.4433,1.6637,-2.1903;-2.1915,.2919,-2.1258;-1.7948,-1.713,-2.3187;-2.3107,-2.3886,-2.763;-1.948,-1.8255,-1.3666;2.6554,.3611,2.187;2.471,-.5419,1.9149;2.1047,.487,2.9882; -1010.55531081 1087.87055188 -2098.42586269 -3568.44437839 1470.01851570 -2014.99291197 1004.43760116 2.00609068 61.000069261742 61.000069261742 122.000138523485 -64.263391140436 -5.530457690078 -69.793848830513 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9209 -681.8602 -681.6320 -531.2578 -531.0021 -530.9551 -530.6846 -530.5887 -530.5292 -530.4389 -530.3959 -530.2575 -192.3972 -35.7991 -34.5710 -34.4181 -31.3927 -31.2505 -31.0797 -30.7401 -30.6744 -30.5201 -30.3341 -30.1453 -29.9211 -17.8854 -17.3857 -17.2979 -17.0472 -16.5939 -16.5163 -16.4738 -16.3907 -16.3521 -16.1294 -15.9315 -15.3660 -15.2066 -13.8774 -13.5974 -13.4464 -13.0821 -13.0052 -12.8864 -12.7555 -12.4557 -12.3941 -12.2312 -12.1607 -11.8114 -11.7518 -11.6182 -11.1792 -11.0118 -10.8269 -10.5147 -10.4147 -10.3111 -10.2827 -10.1682 -9.9876 2.2263 2.9658 3.1449 3.9102 4.2097 4.9112 5.2411 5.8619 5.9376 6.3111 7.0249 7.4929 7.5960 8.1118 8.3252 8.4008 9.0427 9.2095 9.3528 9.5878 10.1636 11.0571 11.7443 13.3750 14.2856 14.7386 21.3126 22.0020 22.1880 22.9386 23.1540 23.2422 23.6038 24.0545 24.2829 24.3013 24.6440 24.7803 25.2575 25.3556 25.9886 26.0695 26.1213 26.6911 26.8113 26.9405 27.2569 27.6987 28.0143 28.2793 28.6204 28.7766 29.4282 29.5898 29.9113 30.3580 30.6287 30.8410 31.0547 31.3120 31.6290 31.8204 32.2913 32.4120 32.7298 32.8848 33.0193 33.4348 33.7573 33.8342 33.9996 34.5595 34.6357 34.8040 35.3840 35.7751 36.3495 36.6332 37.0893 37.2252 37.3804 38.2014 38.4418 39.9822 40.4936 40.9431 41.5335 42.3667 44.7975 45.5415 45.7299 47.0107 47.2735 47.5067 47.6289 47.6883 47.8142 47.8578 47.9276 48.0034 48.1163 48.2463 48.2646 48.3030 48.3454 48.4373 48.5472 48.6082 48.6879 48.8417 48.9220 48.9770 49.2499 49.5566 49.8764 50.0205 50.5588 50.8770 51.6352 51.7483 52.4592 52.6646 53.0625 53.1497 53.5311 53.7171 53.8462 54.7746 55.1906 56.6796 60.6852 65.3842 66.2762 66.5596 67.5806 67.8055 67.9509 68.2108 68.9216 69.3292 69.9656 70.2423 70.8340 73.2356 73.3067 73.6439 73.8056 74.3976 75.0440 75.2918 76.0965 77.7831 81.5523 82.9737 88.3461 88.8631 89.2101 270.5170 687.8185 688.6205 689.0476 691.7418 692.7637 694.2362 695.0860 696.3874 699.2068 890.2748 891.1146 899.2598 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.751243 -0.394513 -0.371329 -0.406336 -0.815944 0.513889 0.513367 0.462054 0.428493 0.452560 -0.911000 0.452758 -0.888586 0.474013 0.469363 0.437370 -0.861507 0.456417 -0.846793 0.427464 -0.881038 0.455505 -0.892386 0.464007 0.445793 -0.868435 0.439807 0.472046 -0.864816 0.426157 0.460380 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2488 9.3945 9.3713 9.4063 8.8159 0.4861 0.4866 0.5379 0.5715 0.5474 8.9110 0.5472 8.8886 0.5260 0.5306 0.5626 8.8615 0.5436 8.8468 0.5725 8.8810 0.5445 8.8924 0.5360 0.5542 8.8684 0.5602 0.5280 8.8648 0.5738 0.5396 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7512 -0.3945 -0.3713 -0.4063 -0.8159 0.5139 0.5134 0.4621 0.4285 0.4526 -0.9110 0.4528 -0.8886 0.4740 0.4694 0.4374 -0.8615 0.4564 -0.8468 0.4275 -0.8810 0.4555 -0.8924 0.4640 0.4458 -0.8684 0.4398 0.4720 -0.8648 0.4262 0.4604 3.5843 1.0189 1.0477 1.0026 1.8042 0.7609 0.7553 0.7941 0.7971 0.8017 1.6598 0.8150 1.6808 0.8003 0.8082 0.7913 1.6769 0.8110 1.6869 0.7982 1.6771 0.8100 1.6745 0.8113 0.8107 1.6877 0.7903 0.7878 1.6834 0.8066 0.8099 3.5843 1.0189 1.0477 1.0026 1.8042 0.7609 0.7553 0.7941 0.7971 0.8017 1.6598 0.8150 1.6808 0.8003 0.8082 0.7913 1.6769 0.8110 1.6869 0.7982 1.6771 0.8100 1.6745 0.8113 0.8107 1.6877 0.7903 0.7878 1.6834 0.8066 0.8099 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8780 0.9460 0.8836 0.7790 0.4994 0.4659 0.2512 0.2810 0.7202 0.7973 0.7353 0.6891 0.6280 0.1197 0.6088 0.7883 0.1255 0.1886 0.1782 0.6831 0.1660 0.7989 0.1389 0.7035 0.1073 0.6433 0.7303 0.7876 0.6823 0.7888 0.6723 0 1 0 2 0 3 0 4 4 5 4 6 5 22 6 10 7 18 8 16 9 20 10 11 10 14 11 12 12 13 12 15 12 17 13 20 14 28 16 17 16 23 18 19 18 30 20 21 21 25 22 23 22 24 25 26 25 27 28 29 28 30 -0.013267595 -1010.458430912139 9.35027 -8.74936 0.60091 9.28766 -10.08083 -0.79317 -12.17621 11.07832 -1.09789 1.48175 3.76631 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8858,-.8083,1.0292;-1.939,-1.4947,.4101;-1.0807,-.7643,2.4014;.3284,-1.4605,.7508;-.8468,.5761,.4849;-1.4048,.7933,-.3622;.0882,1.0768,.4413;.0372,.2426,3.6987;-.045,3.3399,-2.5403;1.0106,-1.7274,-1.1633;1.3346,1.7104,.3254;1.7173,1.4865,-.5425;1.9339,.9073,-2.2791;1.6054,-.0347,-2.2705;1.9199,1.3035,1.0164;2.7842,.903,-2.7228;-.1994,2.5033,-2.984;.6146,1.9811,-2.8506;.8148,.5251,4.1962;.8996,-.1051,4.9136;1.03,-1.541,-2.1093;.1018,-1.6362,-2.383;-2.0565,1.1177,-1.6421;-1.4431,1.6627,-2.1917;-2.1917,.2914,-2.1251;-1.7933,-1.7134,-2.3174;-2.3087,-2.389,-2.7617;-1.948,-1.8248,-1.3654;2.6557,.3607,2.1865;2.4723,-.5419,1.9136;2.1058,.4848,2.9886; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1087.9119900914 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 1.832e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.013 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8858,-.8083,1.0292;-1.939,-1.4947,.4101;-1.0807,-.7643,2.4014;.3284,-1.4605,.7508;-.8468,.5761,.4849;-1.4048,.7933,-.3622;.0882,1.0768,.4413;.0372,.2426,3.6987;-.045,3.3399,-2.5403;1.0106,-1.7274,-1.1633;1.3346,1.7104,.3254;1.7173,1.4865,-.5425;1.9339,.9073,-2.2791;1.6054,-.0347,-2.2705;1.9199,1.3035,1.0164;2.7842,.903,-2.7228;-.1994,2.5033,-2.984;.6146,1.9811,-2.8506;.8148,.5251,4.1962;.8996,-.1051,4.9136;1.03,-1.541,-2.1093;.1018,-1.6362,-2.383;-2.0565,1.1177,-1.6421;-1.4431,1.6627,-2.1917;-2.1917,.2914,-2.1251;-1.7933,-1.7134,-2.3174;-2.3087,-2.389,-2.7617;-1.948,-1.8248,-1.3654;2.6557,.3607,2.1865;2.4723,-.5419,1.9136;2.1058,.4848,2.9886; -1010.55533511 1087.91199009 -2098.46732520 -3568.52722795 1470.05990275 -2014.99328570 1004.43795060 2.00609036 61.000069125603 61.000069125603 122.000138251206 -64.263408651623 -5.530472965740 -69.793881617364 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9216 -681.8608 -681.6346 -531.2607 -530.9985 -530.9554 -530.6830 -530.5882 -530.5260 -530.4406 -530.3978 -530.2565 -192.3982 -35.8001 -34.5717 -34.4192 -31.3935 -31.2532 -31.0782 -30.7392 -30.6714 -30.5197 -30.3325 -30.1447 -29.9225 -17.8861 -17.3867 -17.3005 -17.0454 -16.5930 -16.5145 -16.4720 -16.3890 -16.3528 -16.1300 -15.9320 -15.3666 -15.2075 -13.8765 -13.5976 -13.4480 -13.0827 -13.0063 -12.8864 -12.7548 -12.4560 -12.3940 -12.2309 -12.1607 -11.8111 -11.7512 -11.6186 -11.1805 -11.0135 -10.8248 -10.5136 -10.4130 -10.3111 -10.2820 -10.1684 -9.9875 2.2269 2.9670 3.1458 3.9079 4.2109 4.9139 5.2390 5.8631 5.9384 6.3135 7.0269 7.4934 7.5965 8.1132 8.3264 8.4004 9.0437 9.2099 9.3506 9.5884 10.1656 11.0563 11.7447 13.3725 14.2842 14.7371 21.3125 22.0036 22.1877 22.9382 23.1551 23.2439 23.6056 24.0557 24.2823 24.3035 24.6478 24.7808 25.2555 25.3557 25.9861 26.0692 26.1213 26.6923 26.8133 26.9418 27.2540 27.6945 28.0131 28.2804 28.6190 28.7791 29.4279 29.5913 29.9113 30.3601 30.6293 30.8408 31.0562 31.3179 31.6291 31.8203 32.2955 32.4104 32.7296 32.8863 33.0206 33.4343 33.7569 33.8376 34.0003 34.5557 34.6351 34.8027 35.3841 35.7765 36.3497 36.6336 37.0864 37.2257 37.3828 38.2009 38.4389 39.9862 40.4937 40.9444 41.5353 42.3674 44.7929 45.5428 45.7325 47.0106 47.2744 47.5044 47.6290 47.6887 47.8136 47.8603 47.9262 48.0064 48.1165 48.2463 48.2658 48.3044 48.3478 48.4373 48.5477 48.6087 48.6880 48.8428 48.9230 48.9765 49.2473 49.5576 49.8763 50.0194 50.5621 50.8780 51.6354 51.7457 52.4623 52.6679 53.0634 53.1496 53.5328 53.7184 53.8457 54.7761 55.1921 56.6780 60.6873 65.3858 66.2878 66.5620 67.5768 67.7974 67.9580 68.2198 68.9221 69.3293 69.9650 70.2418 70.8355 73.2433 73.3129 73.6433 73.8081 74.3999 75.0424 75.2965 76.0942 77.7844 81.5533 82.9770 88.3416 88.8629 89.2102 270.5159 687.8208 688.6257 689.0478 691.7429 692.7659 694.2383 695.0879 696.3881 699.2069 890.2740 891.1126 899.2553 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.751251 -0.394522 -0.371319 -0.406345 -0.815867 0.513892 0.513402 0.462073 0.428497 0.452534 -0.910974 0.452760 -0.888567 0.473976 0.469390 0.437353 -0.861530 0.456419 -0.846843 0.427443 -0.881075 0.455529 -0.892358 0.464035 0.445757 -0.868470 0.439809 0.472075 -0.864817 0.426106 0.460386 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2487 9.3945 9.3713 9.4063 8.8159 0.4861 0.4866 0.5379 0.5715 0.5475 8.9110 0.5472 8.8886 0.5260 0.5306 0.5626 8.8615 0.5436 8.8468 0.5726 8.8811 0.5445 8.8924 0.5360 0.5542 8.8685 0.5602 0.5279 8.8648 0.5739 0.5396 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7513 -0.3945 -0.3713 -0.4063 -0.8159 0.5139 0.5134 0.4621 0.4285 0.4525 -0.9110 0.4528 -0.8886 0.4740 0.4694 0.4374 -0.8615 0.4564 -0.8468 0.4274 -0.8811 0.4555 -0.8924 0.4640 0.4458 -0.8685 0.4398 0.4721 -0.8648 0.4261 0.4604 3.5842 1.0189 1.0477 1.0026 1.8043 0.7609 0.7553 0.7941 0.7971 0.8017 1.6598 0.8150 1.6808 0.8003 0.8082 0.7913 1.6769 0.8110 1.6868 0.7982 1.6770 0.8100 1.6745 0.8113 0.8107 1.6877 0.7902 0.7878 1.6834 0.8067 0.8099 3.5842 1.0189 1.0477 1.0026 1.8043 0.7609 0.7553 0.7941 0.7971 0.8017 1.6598 0.8150 1.6808 0.8003 0.8082 0.7913 1.6769 0.8110 1.6868 0.7982 1.6770 0.8100 1.6745 0.8113 0.8107 1.6877 0.7902 0.7878 1.6834 0.8067 0.8099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8780 0.9459 0.8836 0.7792 0.4993 0.4659 0.2513 0.2810 0.7200 0.7973 0.7353 0.6892 0.6280 0.1196 0.6088 0.7883 0.1255 0.1886 0.1781 0.6831 0.1660 0.7989 0.1389 0.7034 0.1074 0.6433 0.7303 0.7876 0.6822 0.7889 0.6723 0 1 0 2 0 3 0 4 4 5 4 6 5 22 6 10 7 18 8 16 9 20 10 11 10 14 11 12 12 13 12 15 12 17 13 20 14 28 16 17 16 23 18 19 18 30 20 21 21 25 22 23 22 24 25 26 25 27 28 29 28 30 -0.013267851 -1010.458434239803 9.35835 -8.75783 0.60052 9.27229 -10.06740 -0.79512 -12.18022 11.08010 -1.10012 1.48429 3.77275 Orca 5.0.3 RELEASE 1 2 3 4 8s4p1d 8s4p1d 8s4p1d 4s 4s2p1d 4s2p1d 4s2p1d 2s 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 1 2 2 2 3 4 4 4 4 4 3 4 3 4 4 4 3 4 3 4 3 4 3 4 4 3 4 4 3 4 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8858,-.8083,1.0292;-1.939,-1.4947,.4101;-1.0807,-.7643,2.4014;.3284,-1.4605,.7508;-.8468,.5761,.4849;-1.4048,.7933,-.3622;.0882,1.0768,.4413;.0372,.2426,3.6987;-.045,3.3399,-2.5403;1.0106,-1.7274,-1.1633;1.3346,1.7104,.3254;1.7173,1.4865,-.5425;1.9339,.9073,-2.2791;1.6054,-.0347,-2.2705;1.9199,1.3035,1.0164;2.7842,.903,-2.7228;-.1994,2.5033,-2.984;.6146,1.9811,-2.8506;.8148,.5251,4.1962;.8996,-.1051,4.9136;1.03,-1.541,-2.1093;.1018,-1.6362,-2.383;-2.0565,1.1177,-1.6421;-1.4431,1.6627,-2.1917;-2.1917,.2914,-2.1251;-1.7933,-1.7134,-2.3174;-2.3087,-2.389,-2.7617;-1.948,-1.8248,-1.3654;2.6557,.3607,2.1865;2.4723,-.5419,1.9136;2.1058,.4848,2.9886; Method DFT(GTOs) Exchange PBE PBE kappa parameter XKappa 1.024500 XMuePBE 0.123457 Correlation PBE PBE beta parameter CBetaPBE 0.030000 LDAOpt PW91-LDA PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.420000 ScalDFX 0.580000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF RI-approximation to the Coulomb term is turned on functions 835 RIJ-ON(X) (HFX calculated with O(N)) on functions 835 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 231 ENuc 1087.9119900914 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 1.832e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.033 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 AuxInfo=1/0/N:1,2,3,4,5;19;17;21;11;13;23;26;29/E:(2,3,4);;;;;;;;/CRV:1.4,5.3;;;;;;;;/rA:31nB4FFFO3HHHHHOHOHHHOHOHOHOHHOHHOHH/rB:s1;s1;s1;s1;s5;s5;;;;;s11;;s13;s11;s13;s9;s17;s8;s19;s10;s21;;s23;s23;;s26;s26;;s29;s29;/rC:-.8858,-.8083,1.0292;-1.939,-1.4947,.4101;-1.0807,-.7643,2.4014;.3284,-1.4605,.7508;-.8468,.5761,.4849;-1.4048,.7933,-.3622;.0882,1.0768,.4413;.0372,.2426,3.6987;-.045,3.3399,-2.5403;1.0106,-1.7274,-1.1633;1.3346,1.7104,.3254;1.7173,1.4865,-.5425;1.9339,.9073,-2.2791;1.6054,-.0347,-2.2705;1.9199,1.3035,1.0164;2.7842,.903,-2.7228;-.1994,2.5033,-2.984;.6146,1.9811,-2.8506;.8148,.5251,4.1962;.8996,-.1051,4.9136;1.03,-1.541,-2.1093;.1018,-1.6362,-2.383;-2.0565,1.1177,-1.6421;-1.4431,1.6627,-2.1917;-2.1917,.2914,-2.1251;-1.7933,-1.7134,-2.3174;-2.3087,-2.389,-2.7617;-1.948,-1.8248,-1.3654;2.6557,.3607,2.1865;2.4723,-.5419,1.9136;2.1058,.4848,2.9886; -1010.55532793 1087.91199009 -2098.46731802 -3568.52694373 1470.05962571 -2014.99317798 1004.43785005 2.00609045 61.000069136788 61.000069136788 122.000138273576 -64.263427464914 -5.530472603581 -69.793900068495 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 2.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -681.9218 -681.8607 -681.6324 -531.2559 -531.0015 -530.9562 -530.6831 -530.5858 -530.5360 -530.4394 -530.3943 -530.2553 -192.3983 -35.8000 -34.5717 -34.4188 -31.3937 -31.2517 -31.0787 -30.7393 -30.6727 -30.5195 -30.3331 -30.1454 -29.9219 -17.8861 -17.3869 -17.2994 -17.0462 -16.5932 -16.5152 -16.4726 -16.3895 -16.3528 -16.1295 -15.9318 -15.3663 -15.2074 -13.8772 -13.5978 -13.4473 -13.0826 -13.0060 -12.8859 -12.7554 -12.4558 -12.3938 -12.2311 -12.1608 -11.8108 -11.7518 -11.6183 -11.1808 -11.0117 -10.8259 -10.5136 -10.4152 -10.3109 -10.2813 -10.1695 -9.9869 2.2270 2.9675 3.1458 3.9068 4.2112 4.9144 5.2390 5.8633 5.9385 6.3138 7.0270 7.4925 7.5965 8.1131 8.3264 8.4004 9.0431 9.2094 9.3507 9.5882 10.1655 11.0560 11.7445 13.3724 14.2842 14.7370 21.3120 22.0031 22.1877 22.9381 23.1551 23.2433 23.6058 24.0561 24.2824 24.3032 24.6475 24.7809 25.2549 25.3556 25.9859 26.0692 26.1216 26.6923 26.8135 26.9420 27.2533 27.6937 28.0130 28.2806 28.6195 28.7792 29.4282 29.5910 29.9112 30.3603 30.6297 30.8409 31.0554 31.3181 31.6286 31.8197 32.2954 32.4100 32.7297 32.8859 33.0204 33.4342 33.7571 33.8380 33.9999 34.5553 34.6353 34.8026 35.3843 35.7766 36.3499 36.6335 37.0865 37.2258 37.3829 38.2009 38.4391 39.9863 40.4933 40.9445 41.5354 42.3677 44.7928 45.5428 45.7325 47.0099 47.2743 47.5057 47.6287 47.6890 47.8139 47.8599 47.9266 48.0051 48.1167 48.2467 48.2657 48.3040 48.3460 48.4371 48.5473 48.6086 48.6879 48.8429 48.9225 48.9766 49.2471 49.5574 49.8762 50.0194 50.5622 50.8780 51.6359 51.7454 52.4623 52.6674 53.0636 53.1499 53.5326 53.7180 53.8456 54.7758 55.1919 56.6780 60.6871 65.3858 66.2882 66.5621 67.5761 67.7957 67.9585 68.2209 68.9219 69.3287 69.9650 70.2417 70.8356 73.2437 73.3131 73.6422 73.8080 74.4003 75.0419 75.2966 76.0936 77.7840 81.5530 82.9767 88.3416 88.8628 89.2103 270.5158 687.8198 688.6274 689.0466 691.7444 692.7650 694.2382 695.0854 696.3894 699.2071 890.2742 891.1136 899.2559 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 0.751244 -0.394535 -0.371316 -0.406342 -0.815861 0.513901 0.513425 0.462103 0.428519 0.452530 -0.910934 0.452750 -0.888576 0.473975 0.469374 0.437357 -0.861597 0.456443 -0.846857 0.427420 -0.881090 0.455545 -0.892338 0.464031 0.445748 -0.868459 0.439802 0.472074 -0.864803 0.426094 0.460372 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 B F F F O H H H H H O H O H H H O H O H O H O H H O H H O H H 4.2488 9.3945 9.3713 9.4063 8.8159 0.4861 0.4866 0.5379 0.5715 0.5475 8.9109 0.5473 8.8886 0.5260 0.5306 0.5626 8.8616 0.5436 8.8469 0.5726 8.8811 0.5445 8.8923 0.5360 0.5543 8.8685 0.5602 0.5279 8.8648 0.5739 0.5396 5.0000 9.0000 9.0000 9.0000 8.0000 1.0000 1.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 8.0000 1.0000 1.0000 0.7512 -0.3945 -0.3713 -0.4063 -0.8159 0.5139 0.5134 0.4621 0.4285 0.4525 -0.9109 0.4527 -0.8886 0.4740 0.4694 0.4374 -0.8616 0.4564 -0.8469 0.4274 -0.8811 0.4555 -0.8923 0.4640 0.4457 -0.8685 0.4398 0.4721 -0.8648 0.4261 0.4604 3.5842 1.0189 1.0477 1.0026 1.8043 0.7609 0.7552 0.7941 0.7971 0.8017 1.6598 0.8150 1.6808 0.8003 0.8082 0.7913 1.6768 0.8109 1.6868 0.7982 1.6770 0.8100 1.6746 0.8113 0.8107 1.6877 0.7902 0.7878 1.6834 0.8067 0.8099 3.5842 1.0189 1.0477 1.0026 1.8043 0.7609 0.7552 0.7941 0.7971 0.8017 1.6598 0.8150 1.6808 0.8003 0.8082 0.7913 1.6768 0.8109 1.6868 0.7982 1.6770 0.8100 1.6746 0.8113 0.8107 1.6877 0.7902 0.7878 1.6834 0.8067 0.8099 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8779 0.9459 0.8836 0.7792 0.4993 0.4659 0.2513 0.2810 0.7200 0.7973 0.7353 0.6892 0.6280 0.1196 0.6088 0.7883 0.1256 0.1886 0.1781 0.6830 0.1660 0.7990 0.1389 0.7034 0.1074 0.6433 0.7303 0.7876 0.6822 0.7889 0.6723 0 1 0 2 0 3 0 4 4 5 4 6 5 22 6 10 7 18 8 16 9 20 10 11 10 14 11 12 12 13 12 15 12 17 13 20 14 28 16 17 16 23 18 19 18 30 20 21 21 25 22 23 22 24 25 26 25 27 28 29 28 30 -0.013267851 -1010.458427063164 9.35835 -8.75799 0.60036 9.27229 -10.06738 -0.79509 -12.18022 11.08013 -1.10009 1.48418 3.77250