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:1.3501,.7555,.4169;.462,1.6945,.9623;2.6052,.8701,.9474;.8441,-.544,.6416;1.4092,1.0276,-1.0557;.4814,1.065,-1.5531;2.0201,.3918,-1.5646;-.4876,-1.371,2.1169;.2341,-2.4515,-1.6997;-2.101,-2.147,-2.5042;2.773,-.7399,-2.2809;2.2349,-1.5445,-2.0807;-.7822,1.0117,-2.2066;-1.0251,.0741,-2.2988;3.6409,-.887,-1.898;-1.4605,1.3915,-1.5973;1.1409,-2.7053,-1.4554;1.1921,-2.501,-.5182;-1.3653,-1.246,2.4923;-1.3005,-.3706,2.9316;-1.497,-1.7158,-1.8961;-1.999,-1.5634,-1.0631;-2.5356,1.7185,-.2921;-2.7637,.8255,.0165;-1.9813,2.0942,.3942;-2.8365,-1.0364,.3647;-3.7039,-1.3958,.5637;-2.2938,-1.1369,1.2023;-.8894,1.2785,3.3904;-.347,1.3651,4.176;-.3317,1.5556,2.651; 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 1095.7653262417 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 2.052e-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:1.3501,.7555,.4169;.462,1.6945,.9623;2.6052,.8701,.9474;.8441,-.544,.6416;1.4092,1.0276,-1.0557;.4814,1.065,-1.5531;2.0201,.3918,-1.5646;-.4876,-1.371,2.1169;.2341,-2.4515,-1.6997;-2.101,-2.147,-2.5042;2.773,-.7399,-2.2809;2.2349,-1.5445,-2.0807;-.7822,1.0117,-2.2066;-1.0251,.0741,-2.2988;3.6409,-.887,-1.898;-1.4605,1.3915,-1.5973;1.1409,-2.7053,-1.4554;1.1921,-2.501,-.5182;-1.3653,-1.246,2.4923;-1.3005,-.3706,2.9316;-1.497,-1.7158,-1.8961;-1.999,-1.5634,-1.0631;-2.5356,1.7185,-.2921;-2.7637,.8255,.0165;-1.9813,2.0942,.3942;-2.8365,-1.0364,.3647;-3.7039,-1.3958,.5637;-2.2938,-1.1369,1.2023;-.8894,1.2785,3.3904;-.347,1.3651,4.176;-.3317,1.5556,2.651; -1010.55437286 1095.76532624 -2106.31969911 -3584.10244443 1477.78274532 -2015.00580608 1004.45143321 2.00607589 61.000098669992 61.000098669992 122.000197339984 -64.261408992183 -5.528394708911 -69.789803701094 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 -681.9672 -681.8580 -681.3264 -531.1924 -531.1260 -531.0969 -530.8241 -530.6943 -530.5482 -530.4912 -530.4238 -530.4224 -192.3136 -35.7524 -34.5588 -34.2801 -31.5346 -31.3147 -31.0223 -30.8570 -30.7834 -30.5481 -30.3390 -30.2759 -30.0834 -17.8245 -17.4148 -17.2011 -16.9529 -16.7737 -16.6325 -16.4288 -16.3533 -16.2865 -16.2507 -16.0018 -15.3742 -15.0131 -14.0367 -13.6773 -13.4103 -13.0996 -13.0605 -12.8718 -12.7215 -12.5406 -12.4486 -12.2764 -12.1296 -11.9533 -11.7111 -11.5339 -11.3592 -10.9756 -10.8838 -10.5431 -10.5288 -10.3955 -10.3235 -10.2123 -10.0697 2.0106 2.9124 3.2280 3.6961 3.9649 4.3349 5.2277 5.6170 6.1222 6.7897 7.2436 7.3994 7.6310 7.8866 8.0023 8.4469 8.7719 8.9083 9.3229 9.6017 9.9857 10.5180 11.8767 12.6540 13.7440 14.9643 21.3839 21.9527 22.2616 22.3260 22.6118 23.1416 23.4176 23.7062 24.2059 24.2664 24.6167 24.8058 25.1880 25.5317 25.7583 26.1549 26.3597 26.5537 26.8961 27.0579 27.2944 27.8854 27.9943 28.0816 28.6503 29.1971 29.5308 29.8369 30.0383 30.0921 30.4856 30.9097 31.0417 31.2858 31.4949 31.7440 31.8542 32.1308 32.3681 32.6070 32.8122 33.1239 33.5417 33.6858 33.9735 34.1156 34.9211 35.1982 35.6210 36.0641 36.2696 36.7344 36.8551 37.3550 38.0862 38.3574 38.3887 39.2596 39.9528 41.0467 41.6020 42.2284 45.1503 45.8326 46.2159 47.0331 47.1379 47.4354 47.5037 47.6101 47.7437 47.7506 47.8555 47.8895 47.9442 47.9849 48.1148 48.2112 48.2399 48.2986 48.4297 48.4564 48.5037 48.6535 48.7166 48.7493 48.9322 49.0145 49.2504 49.9551 50.0726 50.7306 51.2054 51.7219 52.1008 52.3762 52.8750 52.9244 53.5579 53.7703 54.1728 54.7977 55.0749 56.5721 60.6151 66.2631 66.5773 66.9414 67.1091 67.6496 68.0753 68.3532 68.5638 68.9776 69.3948 69.6282 70.0971 73.2082 73.3581 73.4579 73.6301 74.2662 74.3739 74.9154 76.1126 76.4971 80.4919 82.5137 87.9216 89.0085 89.3752 270.2752 686.8366 688.9750 689.5600 692.0247 692.4761 694.1578 695.2517 695.7799 698.4057 890.0121 891.4086 899.2710 -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 0.715803 -0.400446 -0.350288 -0.413437 -0.797081 0.519874 0.514910 0.440676 0.454265 0.434664 -0.864030 0.464604 -0.897970 0.450240 0.436166 0.465497 -0.862968 0.433226 -0.879380 0.459916 -0.873217 0.468446 -0.856243 0.445976 0.434035 -0.890501 0.434723 0.474956 -0.858167 0.432125 0.463624 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 4.2842 9.4004 9.3503 9.4134 8.7971 0.4801 0.4851 0.5593 0.5457 0.5653 8.8640 0.5354 8.8980 0.5498 0.5638 0.5345 8.8630 0.5668 8.8794 0.5401 8.8732 0.5316 8.8562 0.5540 0.5660 8.8905 0.5653 0.5250 8.8582 0.5679 0.5364 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 0.7158 -0.4004 -0.3503 -0.4134 -0.7971 0.5199 0.5149 0.4407 0.4543 0.4347 -0.8640 0.4646 -0.8980 0.4502 0.4362 0.4655 -0.8630 0.4332 -0.8794 0.4599 -0.8732 0.4684 -0.8562 0.4460 0.4340 -0.8905 0.4347 0.4750 -0.8582 0.4321 0.4636 3.6395 1.0095 1.0654 0.9931 1.8390 0.7482 0.7574 0.8064 0.8099 0.7927 1.6946 0.8090 1.6765 0.8152 0.7918 0.8098 1.6850 0.8066 1.6804 0.8121 1.6908 0.8027 1.6867 0.8178 0.8021 1.6775 0.7928 0.8010 1.6777 0.7952 0.7968 3.6395 1.0095 1.0654 0.9931 1.8390 0.7482 0.7574 0.8064 0.8099 0.7927 1.6946 0.8090 1.6765 0.8152 0.7918 0.8098 1.6850 0.8066 1.6804 0.8121 1.6908 0.8027 1.6867 0.8178 0.8021 1.6775 0.7928 0.8010 1.6777 0.7952 0.7968 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8625 1.0347 0.8727 0.7621 0.4808 0.5390 0.2620 0.2116 0.7576 0.7062 0.1039 0.7907 0.6424 0.7896 0.1649 0.7012 0.6468 0.1105 0.1620 0.7744 0.6702 0.2076 0.1433 0.6507 0.1462 0.7061 0.7815 0.1093 0.7904 0.5913 0.7956 0.7041 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 20 15 22 16 17 18 19 18 27 19 28 20 21 21 25 22 23 22 24 23 25 25 26 25 27 28 29 28 30 -0.013195754 -1010.459049437305 -14.40918 13.27081 -1.13836 -8.75753 7.36505 -1.39248 -5.46712 5.97953 0.51240 1.87014 4.75352 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:1.3495,.7547,.4174;.4596,1.6936,.9635;2.6025,.8667,.9525;.8403,-.544,.641;1.4102,1.0263,-1.0551;.4815,1.0654,-1.5534;2.0218,.3901,-1.5641;-.488,-1.3724,2.1187;.2363,-2.4515,-1.7006;-2.0979,-2.146,-2.5033;2.7717,-.7397,-2.2828;2.2344,-1.5451,-2.0833;-.7814,1.0136,-2.207;-1.0243,.0755,-2.2961;3.6411,-.888,-1.9038;-1.4598,1.393,-1.5977;1.1428,-2.7062,-1.4573;1.1936,-2.5003,-.5201;-1.3659,-1.2468,2.4929;-1.301,-.3711,2.9311;-1.4957,-1.7145,-1.8939;-1.9979,-1.5631,-1.0611;-2.539,1.7176,-.2938;-2.7636,.8236,.0142;-1.9809,2.0922,.3918;-2.8358,-1.0364,.3662;-3.7045,-1.3926,.5646;-2.2935,-1.1362,1.2049;-.8889,1.2767,3.3915;-.3449,1.3686,4.1756;-.3352,1.5597,2.6509; 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 1095.7551956476 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 2.055e-02 Time for diagonalization 0.023 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.243 sec Total time needed 0.267 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:1.3495,.7547,.4174;.4596,1.6936,.9635;2.6025,.8667,.9525;.8403,-.544,.641;1.4102,1.0263,-1.0551;.4815,1.0654,-1.5534;2.0218,.3901,-1.5641;-.488,-1.3724,2.1187;.2363,-2.4515,-1.7006;-2.0979,-2.146,-2.5033;2.7717,-.7397,-2.2828;2.2344,-1.5451,-2.0833;-.7814,1.0136,-2.207;-1.0243,.0755,-2.2961;3.6411,-.888,-1.9038;-1.4598,1.393,-1.5977;1.1428,-2.7062,-1.4573;1.1936,-2.5003,-.5201;-1.3659,-1.2468,2.4929;-1.301,-.3711,2.9311;-1.4957,-1.7145,-1.8939;-1.9979,-1.5631,-1.0611;-2.539,1.7176,-.2938;-2.7636,.8236,.0142;-1.9809,2.0922,.3918;-2.8358,-1.0364,.3662;-3.7045,-1.3926,.5646;-2.2935,-1.1362,1.2049;-.8889,1.2767,3.3915;-.3449,1.3686,4.1756;-.3352,1.5597,2.6509; -1010.55440380 1095.75519565 -2106.30959945 -3584.08662631 1477.77702687 -2014.99919895 1004.44479515 2.00608257 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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:1.3459,.7516,.4184;.4531,1.6921,.963;2.5954,.8603,.9609;.8317,-.5463,.6395;1.4115,1.0234,-1.0528;.4819,1.0663,-1.5529;2.024,.3866,-1.5625;-.4902,-1.3755,2.123;.2403,-2.4521,-1.7021;-2.0918,-2.1424,-2.5009;2.769,-.7384,-2.2868;2.2335,-1.5456,-2.0878;-.7784,1.0165,-2.2072;-1.0213,.0778,-2.2926;3.642,-.8892,-1.9173;-1.4596,1.3955,-1.6006;1.1472,-2.707,-1.461;1.1975,-2.4991,-.5238;-1.3683,-1.2464,2.4953;-1.3001,-.3711,2.9336;-1.4925,-1.7109,-1.889;-1.9953,-1.5619,-1.0564;-2.5426,1.7159,-.2974;-2.7643,.8207,.0097;-1.9805,2.0875,.388;-2.834,-1.0343,.3698;-3.7048,-1.386,.5664;-2.2912,-1.1373,1.2091;-.8899,1.2779,3.3931;-.3423,1.3739,4.1745;-.3389,1.5612,2.6503; 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 1095.9915812869 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 2.055e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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H O H O H H H O H O H O H O H H O H H O H H 4.2829 9.4032 9.3493 9.4143 8.7974 0.4800 0.4848 0.5590 0.5459 0.5652 8.8644 0.5351 8.8972 0.5497 0.5637 0.5348 8.8625 0.5665 8.8792 0.5395 8.8735 0.5312 8.8563 0.5541 0.5665 8.8911 0.5654 0.5245 8.8581 0.5680 0.5366 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 0.7171 -0.4032 -0.3493 -0.4143 -0.7974 0.5200 0.5152 0.4410 0.4541 0.4348 -0.8644 0.4649 -0.8972 0.4503 0.4363 0.4652 -0.8625 0.4335 -0.8792 0.4605 -0.8735 0.4688 -0.8563 0.4459 0.4335 -0.8911 0.4346 0.4755 -0.8581 0.4320 0.4634 3.6377 1.0059 1.0672 0.9918 1.8388 0.7476 0.7568 0.8060 0.8099 0.7926 1.6943 0.8088 1.6777 0.8152 0.7916 0.8103 1.6861 0.8065 1.6811 0.8116 1.6905 0.8025 1.6868 0.8182 0.8028 1.6771 0.7928 0.8002 1.6777 0.7953 0.7970 3.6377 1.0059 1.0672 0.9918 1.8388 0.7476 0.7568 0.8060 0.8099 0.7926 1.6943 0.8088 1.6777 0.8152 0.7916 0.8103 1.6861 0.8065 1.6811 0.8116 1.6905 0.8025 1.6868 0.8182 0.8028 1.6771 0.7928 0.8002 1.6777 0.7953 0.7970 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.8577 1.0363 0.8715 0.7647 0.4790 0.5370 0.2631 0.2127 0.7575 0.7065 0.1037 0.7905 0.6412 0.7894 0.1659 0.7008 0.6469 0.1110 0.1625 0.7742 0.6698 0.2086 0.1432 0.6502 0.1464 0.7054 0.7817 0.1104 0.7903 0.5894 0.7958 0.7039 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 20 15 22 16 17 18 19 18 27 19 28 20 21 21 25 22 23 22 24 23 25 25 26 25 27 28 29 28 30 -0.013203570 -1010.459100691295 -14.31749 13.21800 -1.09949 -8.71269 7.31750 -1.39519 -5.51177 5.99474 0.48296 1.84084 4.67903 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:1.3391,.7457,.4198;.4443,1.6885,.962;2.5851,.8517,.9696;.8206,-.5516,.6379;1.4117,1.0193,-1.0493;.4819,1.0668,-1.5518;2.0247,.3827,-1.5606;-.4927,-1.3778,2.1275;.2457,-2.4518,-1.7038;-2.0857,-2.1368,-2.4974;2.7648,-.7356,-2.2921;2.2325,-1.5451,-2.0923;-.7734,1.0189,-2.2075;-1.0164,.0796,-2.289;3.6435,-.8886,-1.9367;-1.4568,1.3985,-1.6034;1.153,-2.7076,-1.4649;1.2039,-2.4983,-.5279;-1.3708,-1.2471,2.4997;-1.3013,-.3715,2.9375;-1.487,-1.707,-1.8839;-1.9895,-1.5593,-1.0508;-2.5449,1.7124,-.3026;-2.7628,.816,.005;-1.9815,2.0831,.3819;-2.8304,-1.034,.3736;-3.7045,-1.3787,.5683;-2.2932,-1.1274,1.2188;-.8903,1.2784,3.395;-.3379,1.3793,4.1725;-.3443,1.5614,2.6482; 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 1096.5451327176 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 2.050e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.030 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:1.3391,.7457,.4198;.4443,1.6885,.962;2.5851,.8517,.9696;.8206,-.5516,.6379;1.4117,1.0193,-1.0493;.4819,1.0668,-1.5518;2.0247,.3827,-1.5606;-.4927,-1.3778,2.1275;.2457,-2.4518,-1.7038;-2.0857,-2.1368,-2.4974;2.7648,-.7356,-2.2921;2.2325,-1.5451,-2.0923;-.7734,1.0189,-2.2075;-1.0164,.0796,-2.289;3.6435,-.8886,-1.9367;-1.4568,1.3985,-1.6034;1.153,-2.7076,-1.4649;1.2039,-2.4983,-.5279;-1.3708,-1.2471,2.4997;-1.3013,-.3715,2.9375;-1.487,-1.707,-1.8839;-1.9895,-1.5593,-1.0508;-2.5449,1.7124,-.3026;-2.7628,.816,.005;-1.9815,2.0831,.3819;-2.8304,-1.034,.3736;-3.7045,-1.3787,.5683;-2.2932,-1.1274,1.2188;-.8903,1.2784,3.395;-.3379,1.3793,4.1725;-.3443,1.5614,2.6482; -1010.55458959 1096.54513272 -2107.09972230 -3585.68760749 1478.58788519 -2014.98898385 1004.43439426 2.00609318 61.000116418598 61.000116418598 122.000232837195 -64.259215431952 -5.528612736990 -69.787828168942 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 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-11.7197 -11.5267 -11.3491 -10.9697 -10.8672 -10.5478 -10.5222 -10.3966 -10.3258 -10.2346 -10.0707 2.0215 2.9233 3.2298 3.7069 3.9643 4.3375 5.2193 5.6181 6.1485 6.7825 7.2630 7.4038 7.6281 7.9031 8.0240 8.4297 8.7695 8.9009 9.3379 9.6294 9.9999 10.5193 11.9268 12.6225 13.7014 14.9645 21.3503 21.9421 22.2200 22.3359 22.6046 23.1049 23.4131 23.6550 24.2150 24.2327 24.5794 24.7803 25.1870 25.5209 25.7798 26.1609 26.3839 26.5506 26.9018 27.0538 27.3306 27.8998 28.0092 28.0912 28.6709 29.2025 29.5252 29.8422 30.0194 30.1171 30.4480 30.9110 31.0482 31.2950 31.5010 31.7446 31.8333 32.1622 32.3816 32.6391 32.8310 33.0993 33.5288 33.7014 34.0061 34.1422 34.9289 35.1922 35.6230 36.0633 36.2925 36.7436 36.8589 37.3673 38.1151 38.4342 38.4886 39.3061 39.9597 41.0817 41.6177 42.2079 45.1318 45.8754 46.2262 47.0409 47.1390 47.4321 47.5023 47.6115 47.7406 47.7580 47.8465 47.8896 47.9295 47.9873 48.1126 48.1987 48.2315 48.2983 48.3987 48.4665 48.5198 48.6305 48.7250 48.7536 48.9370 49.0084 49.2487 49.9549 50.0794 50.7250 51.1833 51.6932 52.0718 52.3727 52.8104 52.9276 53.5378 53.7688 54.1643 54.7625 55.0778 56.6075 60.7316 66.1288 66.5284 66.9412 67.1449 67.6829 68.0894 68.3516 68.5845 68.9577 69.4073 69.6081 70.1027 73.1973 73.3454 73.4945 73.6672 74.2754 74.3893 74.8350 76.2138 76.6359 80.5016 82.5682 87.8436 88.9626 89.3870 270.2363 686.8504 688.9815 689.5918 692.0445 692.5235 694.1742 695.2918 695.8320 698.4395 889.9566 891.4034 899.2338 -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 0.717247 -0.404726 -0.348779 -0.414730 -0.797338 0.520230 0.515428 0.441433 0.454211 0.434797 -0.864759 0.465026 -0.896921 0.450364 0.436403 0.465217 -0.862348 0.433763 -0.878909 0.460524 -0.873661 0.469396 -0.856485 0.445571 0.433298 -0.891554 0.434623 0.475660 -0.858293 0.431907 0.463404 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 4.2828 9.4047 9.3488 9.4147 8.7973 0.4798 0.4846 0.5586 0.5458 0.5652 8.8648 0.5350 8.8969 0.5496 0.5636 0.5348 8.8623 0.5662 8.8789 0.5395 8.8737 0.5306 8.8565 0.5544 0.5667 8.8916 0.5654 0.5243 8.8583 0.5681 0.5366 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 0.7172 -0.4047 -0.3488 -0.4147 -0.7973 0.5202 0.5154 0.4414 0.4542 0.4348 -0.8648 0.4650 -0.8969 0.4504 0.4364 0.4652 -0.8623 0.4338 -0.8789 0.4605 -0.8737 0.4694 -0.8565 0.4456 0.4333 -0.8916 0.4346 0.4757 -0.8583 0.4319 0.4634 3.6374 1.0040 1.0680 0.9913 1.8387 0.7470 0.7563 0.8057 0.8098 0.7925 1.6938 0.8086 1.6783 0.8152 0.7916 0.8103 1.6868 0.8062 1.6819 0.8115 1.6906 0.8020 1.6867 0.8186 0.8030 1.6766 0.7928 0.8000 1.6776 0.7953 0.7971 3.6374 1.0040 1.0680 0.9913 1.8387 0.7470 0.7563 0.8057 0.8098 0.7925 1.6938 0.8086 1.6783 0.8152 0.7916 0.8103 1.6868 0.8062 1.6819 0.8115 1.6906 0.8020 1.6867 0.8186 0.8030 1.6766 0.7928 0.8000 1.6776 0.7953 0.7971 -0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.8547 1.0371 0.8705 0.7671 0.4775 0.5357 0.2640 0.2134 0.7571 0.7065 0.1037 0.7904 0.6401 0.7894 0.1668 0.7002 0.6467 0.1116 0.1627 0.7739 0.6696 0.2098 0.1432 0.6497 0.1463 0.7049 0.7816 0.1114 0.7902 0.5879 0.7959 0.7036 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 20 9 20 10 11 10 14 11 16 12 13 12 15 13 20 15 22 16 17 18 19 18 27 19 28 20 21 21 25 22 23 22 24 23 25 25 26 25 27 28 29 28 30 -0.013219630 -1010.459092773876 -14.23274 13.15299 -1.07975 -8.64995 7.26367 -1.38628 -5.54033 6.00272 0.46238 1.81699 4.61841 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:1.3361,.743,.4204;.4409,1.6859,.9618;2.5812,.8486,.9722;.8172,-.5543,.6373;1.4111,1.0179,-1.0479;.4818,1.0665,-1.5516;2.0243,.3819,-1.5599;-.4955,-1.3783,2.1309;.2472,-2.4513,-1.7038;-2.0848,-2.1342,-2.4953;2.763,-.734,-2.2945;2.2321,-1.5444,-2.0937;-.7715,1.0189,-2.2079;-1.0141,.0794,-2.2889;3.6438,-.8871,-1.9445;-1.4552,1.3987,-1.6043;1.1549,-2.7071,-1.4659;1.2068,-2.4991,-.5288;-1.3734,-1.2463,2.5032;-1.3035,-.3701,2.9399;-1.485,-1.7054,-1.8821;-1.987,-1.5572,-1.0486;-2.5443,1.7119,-.3048;-2.7615,.8153,.0032;-1.982,2.0833,.3796;-2.8293,-1.031,.3755;-3.7031,-1.377,.569;-2.2904,-1.1315,1.2188;-.8903,1.2794,3.3956;-.3359,1.3802,4.1715;-.3461,1.561,2.6471; 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 1096.8171127830 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 2.047e-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 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-11.7172 -11.5242 -11.3471 -10.9709 -10.8695 -10.5475 -10.5190 -10.3952 -10.3234 -10.2365 -10.0684 2.0225 2.9266 3.2315 3.7073 3.9678 4.3405 5.2153 5.6228 6.1585 6.7829 7.2695 7.4098 7.6280 7.9009 8.0292 8.4320 8.7728 8.9050 9.3445 9.6331 10.0060 10.5254 11.9378 12.6274 13.7028 14.9695 21.3488 21.9406 22.2162 22.3345 22.5970 23.1033 23.4137 23.6537 24.2167 24.2376 24.5743 24.7770 25.1894 25.5220 25.7811 26.1633 26.3886 26.5480 26.9030 27.0528 27.3294 27.8970 28.0088 28.0912 28.6723 29.2006 29.5249 29.8436 30.0210 30.1224 30.4466 30.9114 31.0534 31.2963 31.5036 31.7496 31.8314 32.1706 32.3826 32.6495 32.8369 33.1015 33.5279 33.7064 34.0158 34.1425 34.9311 35.1936 35.6235 36.0667 36.2995 36.7469 36.8627 37.3711 38.1236 38.4437 38.4953 39.3092 39.9585 41.0876 41.6190 42.2079 45.1348 45.8778 46.2349 47.0398 47.1393 47.4286 47.4988 47.6086 47.7425 47.7551 47.8494 47.8926 47.9281 47.9857 48.1117 48.1982 48.2305 48.3034 48.4007 48.4696 48.5233 48.6304 48.7277 48.7554 48.9421 49.0134 49.2475 49.9595 50.0834 50.7258 51.1855 51.6925 52.0765 52.3758 52.8084 52.9292 53.5407 53.7720 54.1662 54.7646 55.0808 56.6129 60.7521 66.1343 66.5294 66.9577 67.1619 67.6858 68.0994 68.3483 68.5960 68.9608 69.4070 69.6121 70.1107 73.2040 73.3573 73.5219 73.6629 74.2801 74.3838 74.8437 76.2433 76.6646 80.5377 82.5869 87.8496 88.9669 89.3937 270.2468 686.8532 688.9846 689.6030 692.0479 692.5382 694.1792 695.3019 695.8449 698.4547 889.9585 891.4087 899.2375 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 0.716908 -0.404744 -0.348816 -0.414810 -0.797249 0.520284 0.515461 0.441389 0.454260 0.434818 -0.864930 0.465087 -0.896974 0.450431 0.436403 0.465276 -0.862358 0.433887 -0.878939 0.460660 -0.873587 0.469286 -0.856747 0.445825 0.433311 -0.891531 0.434656 0.475742 -0.858361 0.431886 0.463475 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 4.2831 9.4047 9.3488 9.4148 8.7972 0.4797 0.4845 0.5586 0.5457 0.5652 8.8649 0.5349 8.8970 0.5496 0.5636 0.5347 8.8624 0.5661 8.8789 0.5393 8.8736 0.5307 8.8567 0.5542 0.5667 8.8915 0.5653 0.5243 8.8584 0.5681 0.5365 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 0.7169 -0.4047 -0.3488 -0.4148 -0.7972 0.5203 0.5155 0.4414 0.4543 0.4348 -0.8649 0.4651 -0.8970 0.4504 0.4364 0.4653 -0.8624 0.4339 -0.8789 0.4607 -0.8736 0.4693 -0.8567 0.4458 0.4333 -0.8915 0.4347 0.4757 -0.8584 0.4319 0.4635 3.6378 1.0040 1.0679 0.9912 1.8387 0.7468 0.7563 0.8057 0.8097 0.7925 1.6935 0.8086 1.6783 0.8151 0.7916 0.8103 1.6869 0.8061 1.6819 0.8115 1.6907 0.8021 1.6866 0.8184 0.8030 1.6768 0.7928 0.7999 1.6776 0.7953 0.7971 3.6378 1.0040 1.0679 0.9912 1.8387 0.7468 0.7563 0.8057 0.8097 0.7925 1.6935 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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:1.3331,.7403,.4214;.4382,1.6816,.9625;2.5785,.8461,.9736;.8158,-.5574,.6372;1.4094,1.017,-1.0463;.4814,1.065,-1.5519;2.0228,.3828,-1.5589;-.4986,-1.3789,2.1363;.2478,-2.4507,-1.7026;-2.0863,-2.1324,-2.4926;2.7613,-.7317,-2.2979;2.2317,-1.5425,-2.0955;-.7707,1.0171,-2.209;-1.0119,.0776,-2.2929;3.6431,-.8832,-1.9511;-1.4549,1.3963,-1.6055;1.1562,-2.7058,-1.466;1.2103,-2.5018,-.5283;-1.3765,-1.2444,2.5077;-1.3046,-.3691,2.9462;-1.4827,-1.7047,-1.882;-1.9831,-1.5552,-1.0476;-2.541,1.7122,-.3072;-2.7591,.8164,.0025;-1.9825,2.0877,.3775;-2.8278,-1.0279,.3753;-3.7005,-1.3774,.5676;-2.2901,-1.1305,1.2186;-.8906,1.281,3.3957;-.3348,1.378,4.1708;-.3465,1.5582,2.6458; 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 1097.1017262236 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 2.044e-02 Time for diagonalization 0.016 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.012 sec Total time needed 0.029 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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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:1.3331,.7403,.4214;.4382,1.6816,.9625;2.5785,.8461,.9736;.8158,-.5574,.6372;1.4094,1.017,-1.0463;.4814,1.065,-1.5519;2.0228,.3828,-1.5589;-.4986,-1.3789,2.1363;.2478,-2.4507,-1.7026;-2.0863,-2.1324,-2.4926;2.7613,-.7317,-2.2979;2.2317,-1.5425,-2.0955;-.7707,1.0171,-2.209;-1.0119,.0776,-2.2929;3.6431,-.8832,-1.9511;-1.4549,1.3963,-1.6055;1.1562,-2.7058,-1.466;1.2103,-2.5018,-.5283;-1.3765,-1.2444,2.5077;-1.3046,-.3691,2.9462;-1.4827,-1.7047,-1.882;-1.9831,-1.5552,-1.0476;-2.541,1.7122,-.3072;-2.7591,.8164,.0025;-1.9825,2.0877,.3775;-2.8278,-1.0279,.3753;-3.7005,-1.3774,.5676;-2.2901,-1.1305,1.2186;-.8906,1.281,3.3957;-.3348,1.378,4.1708;-.3465,1.5582,2.6458; 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 1097.1017262236 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 2.044e-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 0.024 sec Total time needed 0.040 sec 0 1 pbeh-3c DEFGRID2 scfconv6 smallprint printgap noloewdin NOSOSCF ENGRAD MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 211.8008096 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