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:-1.0155,-1.7869,-.595;-2.362,-1.69,-.856;-.7529,-1.2947,.7062;-.5004,-3.0461,-.74;-.2935,-.9064,-1.6145;.6977,-1.1211,-1.7337;-.4387,.095,-1.5839;4.1529,.3187,.0839;1.6223,2.6786,.447;.8092,-.6326,1.9889;-.5285,1.6396,-1.5291;-1.0591,1.9447,-.7102;2.164,-1.4738,-1.7915;2.2289,-2.3915,-1.5137;-.9474,2.0325,-2.2997;2.6402,-.9339,-1.12;2.0052,2.4409,-.416;1.2334,2.2712,-.9804;3.2033,.1813,.0503;2.7945,1.0691,-.1756;1.4967,-.0411,2.3128;2.2051,-.0917,1.6489;-3.1459,.2321,1.4858;-2.426,-.4067,1.5302;-3.7002,-.1098,.7788;.6532,2.457,2.0512;.9307,1.5229,2.2405;.8124,2.9638,2.85;-1.7248,2.3826,.5708;-1.0075,2.504,1.2178;-2.3061,1.6778,.9295; 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 1087.8416224452 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 2.087e-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:-1.0155,-1.7869,-.595;-2.362,-1.69,-.856;-.7529,-1.2947,.7062;-.5004,-3.0461,-.74;-.2935,-.9064,-1.6145;.6977,-1.1211,-1.7337;-.4387,.095,-1.5839;4.1529,.3187,.0839;1.6223,2.6786,.447;.8092,-.6326,1.9889;-.5285,1.6396,-1.5291;-1.0591,1.9447,-.7102;2.164,-1.4738,-1.7915;2.2289,-2.3915,-1.5137;-.9474,2.0325,-2.2997;2.6402,-.9339,-1.12;2.0052,2.4409,-.416;1.2334,2.2712,-.9804;3.2033,.1813,.0503;2.7945,1.0691,-.1756;1.4967,-.0411,2.3128;2.2051,-.0917,1.6489;-3.1459,.2321,1.4858;-2.426,-.4067,1.5302;-3.7002,-.1098,.7788;.6532,2.457,2.0512;.9307,1.5229,2.2405;.8124,2.9638,2.85;-1.7248,2.3826,.5708;-1.0075,2.504,1.2178;-2.3061,1.6778,.9295; -1010.56060996 1087.84162245 -2098.40223240 -3568.23821805 1469.83598564 -2014.98995746 1004.42934750 2.00610422 60.999972557933 60.999972557933 121.999945115866 -64.263420325399 -5.531756839010 -69.795177164409 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 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-11.3579 -10.9986 -10.9252 -10.7271 -10.7135 -10.4223 -10.3748 -10.3249 -10.0668 2.1215 3.0310 3.3579 3.6167 3.8689 4.4864 5.4079 6.0274 6.2176 6.3633 7.2516 7.3923 7.8057 7.9025 8.1136 8.5143 8.9374 9.1160 9.3043 9.4245 10.2645 10.3858 11.0251 12.8132 14.5484 15.2157 21.1903 21.9149 22.4359 22.6055 22.9145 23.0439 23.4621 23.7240 23.7473 24.1744 24.4044 24.7139 24.8675 25.2790 25.6465 25.7244 26.4466 26.5739 26.8748 27.1998 27.5914 27.6329 28.2333 28.6768 29.1960 29.4937 29.5852 29.9945 30.3004 30.3655 30.5950 31.0452 31.2193 31.3378 31.7797 32.0533 32.1841 32.3082 32.5714 32.8442 33.0645 33.3005 33.4701 33.8162 33.9028 34.2262 34.7330 35.0882 35.3416 35.8099 36.0836 36.6970 36.8320 36.9717 37.3371 37.5306 38.3712 38.7685 40.5452 40.9730 41.3117 42.2537 45.3516 45.7636 45.9218 46.6216 47.2158 47.4312 47.4526 47.4982 47.5798 47.6998 47.7773 47.8941 47.9322 47.9853 48.0415 48.0898 48.2041 48.4070 48.4261 48.4539 48.5531 48.7346 48.8117 48.9095 49.0927 49.1372 49.3777 49.7750 49.8499 50.6135 51.5706 51.8353 52.0944 52.7328 52.9615 53.0636 53.4487 53.8485 54.0357 54.4747 55.5171 56.7823 59.3284 65.8726 66.7043 67.0373 67.3061 67.4054 68.1703 69.0652 69.2885 69.4687 69.8403 70.0387 70.1169 72.7552 72.9279 73.4450 73.7577 74.7217 75.1046 75.5330 76.1346 77.7605 79.7618 81.8269 88.2750 88.9420 89.7146 270.1631 686.5597 688.7242 690.5262 691.7137 693.7307 693.9787 695.5086 696.7010 697.8014 890.2686 891.8368 899.7361 -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 0.734210 -0.370963 -0.414750 -0.360452 -0.810060 0.515920 0.515282 0.437367 0.449352 0.447964 -0.899855 0.480842 -0.866361 0.444649 0.441960 0.467307 -0.889434 0.449820 -0.889253 0.471419 -0.876051 0.448720 -0.840731 0.455638 0.439573 -0.884688 0.464748 0.434759 -0.909420 0.453747 0.458740 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 4.2658 9.3710 9.4147 9.3605 8.8101 0.4841 0.4847 0.5626 0.5506 0.5520 8.8999 0.5192 8.8664 0.5554 0.5580 0.5327 8.8894 0.5502 8.8893 0.5286 8.8761 0.5513 8.8407 0.5444 0.5604 8.8847 0.5353 0.5652 8.9094 0.5463 0.5413 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 0.7342 -0.3710 -0.4147 -0.3605 -0.8101 0.5159 0.5153 0.4374 0.4494 0.4480 -0.8999 0.4808 -0.8664 0.4446 0.4420 0.4673 -0.8894 0.4498 -0.8893 0.4714 -0.8761 0.4487 -0.8407 0.4556 0.4396 -0.8847 0.4647 0.4348 -0.9094 0.4537 0.4587 3.6136 1.0374 0.9963 1.0509 1.8248 0.7562 0.7583 0.7911 0.8164 0.8036 1.6795 0.7933 1.6950 0.7872 0.7873 0.8035 1.6686 0.8126 1.6814 0.8034 1.6745 0.8154 1.7081 0.7970 0.7936 1.6783 0.8099 0.7935 1.6513 0.8115 0.8157 3.6136 1.0374 0.9963 1.0509 1.8248 0.7562 0.7583 0.7911 0.8164 0.8036 1.6795 0.7933 1.6950 0.7872 0.7873 0.8035 1.6686 0.8126 1.6814 0.8034 1.6745 0.8154 1.7081 0.7970 0.7936 1.6783 0.8099 0.7935 1.6513 0.8115 0.8157 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9882 0.8440 1.0102 0.6956 0.5303 0.5477 0.2197 0.2015 0.7882 0.7024 0.1134 0.7476 0.5480 0.7829 0.2400 0.7800 0.6497 0.1505 0.7138 0.2061 0.5937 0.1086 0.7067 0.1813 0.7357 0.7835 0.1509 0.6247 0.7905 0.1131 0.6969 0.6641 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 20 10 11 10 14 11 28 12 13 12 15 15 18 16 17 16 19 18 19 18 21 20 21 20 26 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013197524 -1010.463990613325 12.49793 -10.90693 1.59099 20.17883 -18.95797 1.22086 4.77195 -4.60687 0.16508 2.01222 5.11465 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:-1.0162,-1.7847,-.5946;-2.3626,-1.6906,-.8534;-.751,-1.2862,.7048;-.4995,-3.0447,-.7328;-.2927,-.9068,-1.6132;.6991,-1.1228,-1.7327;-.439,.0948,-1.5855;4.1521,.3203,.0867;1.623,2.6782,.4463;.8035,-.6311,1.9787;-.5293,1.6393,-1.5293;-1.0591,1.941,-.7075;2.1655,-1.4753,-1.7905;2.2327,-2.3921,-1.5103;-.9507,2.0328,-2.2976;2.6432,-.9316,-1.1228;2.0061,2.4411,-.4166;1.2346,2.2718,-.9811;3.2029,.1826,.0496;2.7938,1.0713,-.1756;1.4919,-.0435,2.3083;2.2018,-.093,1.6465;-3.146,.2327,1.4852;-2.4263,-.4066,1.527;-3.7017,-.1088,.7797;.6546,2.4547,2.0523;.9326,1.5206,2.2407;.8149,2.9611,2.8506;-1.724,2.3815,.5712;-1.0066,2.5015,1.2183;-2.3064,1.6781,.9307; 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 1088.2349917075 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 2.088e-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 0.027 sec Total time needed 0.044 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:-1.0162,-1.7847,-.5946;-2.3626,-1.6906,-.8534;-.751,-1.2862,.7048;-.4995,-3.0447,-.7328;-.2927,-.9068,-1.6132;.6991,-1.1228,-1.7327;-.439,.0948,-1.5855;4.1521,.3203,.0867;1.623,2.6782,.4463;.8035,-.6311,1.9787;-.5293,1.6393,-1.5293;-1.0591,1.941,-.7075;2.1655,-1.4753,-1.7905;2.2327,-2.3921,-1.5103;-.9507,2.0328,-2.2976;2.6432,-.9316,-1.1228;2.0061,2.4411,-.4166;1.2346,2.2718,-.9811;3.2029,.1826,.0496;2.7938,1.0713,-.1756;1.4919,-.0435,2.3083;2.2018,-.093,1.6465;-3.146,.2327,1.4852;-2.4263,-.4066,1.527;-3.7017,-.1088,.7797;.6546,2.4547,2.0523;.9326,1.5206,2.2407;.8149,2.9611,2.8506;-1.724,2.3815,.5712;-1.0066,2.5015,1.2183;-2.3064,1.6781,.9307; -1010.56075890 1088.23499171 -2098.79575061 -3569.02352802 1470.22777741 -2014.99027385 1004.42951495 2.00610421 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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:-1.0155,-1.7805,-.5931;-2.361,-1.6911,-.8524;-.7518,-1.2739,.706;-.497,-3.0417,-.7212;-.29,-.9076,-1.6105;.7028,-1.1257,-1.7298;-.438,.0943,-1.5861;4.1516,.3256,.0902;1.6246,2.678,.4447;.7925,-.6274,1.9613;-.532,1.6374,-1.5291;-1.0579,1.9408,-.7035;2.1682,-1.477,-1.787;2.2377,-2.3933,-1.5057;-.9557,2.032,-2.2948;2.6453,-.9304,-1.1211;2.0077,2.4416,-.4183;1.2362,2.273,-.9829;3.2031,.1865,.0472;2.7926,1.0758,-.1783;1.4838,-.0473,2.2992;2.1953,-.0967,1.6395;-3.1473,.2338,1.4857;-2.4268,-.4052,1.5214;-3.7057,-.1062,.7821;.6588,2.4511,2.053;.9309,1.5143,2.2383;.8201,2.9541,2.8529;-1.7214,2.3782,.5725;-1.0047,2.4967,1.2206;-2.3055,1.6762,.9321; 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 1088.9814439498 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 2.088e-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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H O H O H O H H O H H O H H 4.2656 9.3690 9.4171 9.3616 8.8089 0.4834 0.4843 0.5629 0.5502 0.5510 8.9004 0.5191 8.8667 0.5551 0.5582 0.5322 8.8889 0.5500 8.8898 0.5284 8.8774 0.5516 8.8411 0.5438 0.5607 8.8855 0.5351 0.5654 8.9094 0.5461 0.5409 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 0.7344 -0.3690 -0.4171 -0.3616 -0.8089 0.5166 0.5157 0.4371 0.4498 0.4490 -0.9004 0.4809 -0.8667 0.4449 0.4418 0.4678 -0.8889 0.4500 -0.8898 0.4716 -0.8774 0.4484 -0.8411 0.4562 0.4393 -0.8855 0.4649 0.4346 -0.9094 0.4539 0.4591 3.6130 1.0405 0.9935 1.0495 1.8263 0.7555 0.7578 0.7913 0.8161 0.8040 1.6788 0.7928 1.6951 0.7870 0.7874 0.8032 1.6695 0.8125 1.6808 0.8029 1.6737 0.8158 1.7080 0.7969 0.7937 1.6771 0.8098 0.7937 1.6516 0.8115 0.8155 3.6130 1.0405 0.9935 1.0495 1.8263 0.7555 0.7578 0.7913 0.8161 0.8040 1.6788 0.7928 1.6951 0.7870 0.7874 0.8032 1.6695 0.8125 1.6808 0.8029 1.6737 0.8158 1.7080 0.7969 0.7937 1.6771 0.8098 0.7937 1.6516 0.8115 0.8155 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 0.9913 0.8360 1.0090 0.7005 0.5282 0.5462 0.2209 0.2025 0.7883 0.7019 0.1135 0.7440 0.5463 0.7830 0.2412 0.7798 0.6487 0.1512 0.7141 0.2072 0.5920 0.1085 0.7071 0.1829 0.7343 0.7839 0.1516 0.6230 0.7907 0.1134 0.6966 0.6632 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 20 10 11 10 14 11 28 12 13 12 15 15 18 16 17 16 19 18 19 18 21 20 21 20 26 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013230604 -1010.464070869329 12.47957 -10.90225 1.57732 20.12146 -18.89677 1.22468 4.71508 -4.57309 0.14198 2.00198 5.08864 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:-1.0127,-1.7746,-.5913;-2.3567,-1.6897,-.8549;-.7568,-1.2617,.7099;-.4922,-3.0365,-.7091;-.2843,-.9072,-1.6067;.7091,-1.1274,-1.7245;-.4341,.095,-1.5852;4.1508,.331,.0943;1.6255,2.6769,.4438;.7776,-.6251,1.9361;-.5339,1.6351,-1.5272;-1.0599,1.9323,-.698;2.1705,-1.4796,-1.7811;2.2429,-2.3943,-1.4959;-.9631,2.0295,-2.2902;2.6495,-.928,-1.1202;2.0084,2.4431,-.4201;1.2372,2.2751,-.9852;3.2027,.1913,.0428;2.7922,1.0822,-.181;1.4717,-.0545,2.2858;2.1868,-.1015,1.6296;-3.1484,.2364,1.4875;-2.4284,-.4039,1.5154;-3.7134,-.1007,.7874;.661,2.4451,2.0529;.9376,1.508,2.2339;.8255,2.9466,2.8532;-1.7175,2.3746,.5737;-1.0019,2.4933,1.2232;-2.3046,1.6749,.934; 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 1090.1129654122 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 2.087e-02 Time for diagonalization 0.017 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:-1.0127,-1.7746,-.5913;-2.3567,-1.6897,-.8549;-.7568,-1.2617,.7099;-.4922,-3.0365,-.7091;-.2843,-.9072,-1.6067;.7091,-1.1274,-1.7245;-.4341,.095,-1.5852;4.1508,.331,.0943;1.6255,2.6769,.4438;.7776,-.6251,1.9361;-.5339,1.6351,-1.5272;-1.0599,1.9323,-.698;2.1705,-1.4796,-1.7811;2.2429,-2.3943,-1.4959;-.9631,2.0295,-2.2902;2.6495,-.928,-1.1202;2.0084,2.4431,-.4201;1.2372,2.2751,-.9852;3.2027,.1913,.0428;2.7922,1.0822,-.181;1.4717,-.0545,2.2858;2.1868,-.1015,1.6296;-3.1484,.2364,1.4875;-2.4284,-.4039,1.5154;-3.7134,-.1007,.7874;.661,2.4451,2.0529;.9376,1.508,2.2339;.8255,2.9466,2.8532;-1.7175,2.3746,.5737;-1.0019,2.4933,1.2232;-2.3046,1.6749,.934; -1010.56129553 1090.11296541 -2100.67426094 -3572.77216326 1472.09790232 -2014.98949439 1004.42819885 2.00610606 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-11.6121 -11.4241 -11.3600 -10.9822 -10.9168 -10.7263 -10.7082 -10.4141 -10.3809 -10.3281 -10.0809 2.1323 3.0409 3.3809 3.6297 3.8744 4.5603 5.4031 6.0462 6.2229 6.3771 7.3016 7.4079 7.8020 7.9071 8.1124 8.5504 8.9649 9.1381 9.3420 9.4385 10.2816 10.4393 11.1277 12.7395 14.5369 15.2138 21.1356 21.8969 22.4216 22.6051 22.9386 23.0642 23.4558 23.6673 23.7366 24.1577 24.3751 24.6928 24.8624 25.2688 25.6073 25.6953 26.4411 26.5661 26.8622 27.2502 27.5708 27.6253 28.2480 28.6769 29.1989 29.4701 29.5574 30.0342 30.3021 30.3712 30.6137 31.0683 31.2679 31.3878 31.8165 32.1146 32.2109 32.3022 32.6174 32.8757 33.0805 33.2802 33.5200 33.8269 33.9323 34.3087 34.7483 35.0726 35.3314 35.8347 36.0957 36.6778 36.7984 36.9927 37.3057 37.5293 38.3099 38.7535 40.5372 41.0332 41.4591 42.2596 45.3652 45.7874 45.9148 46.6836 47.2134 47.4437 47.4663 47.5051 47.5955 47.7139 47.7936 47.8915 47.9312 47.9767 48.0508 48.1026 48.2144 48.3945 48.4251 48.4682 48.5649 48.7352 48.8171 48.9088 49.0764 49.1587 49.4331 49.8247 49.9374 50.6110 51.6021 51.8409 52.0811 52.7021 52.9821 53.0510 53.4339 53.8349 54.0517 54.4658 55.5382 56.7619 59.5291 65.9444 66.7000 67.0464 67.2982 67.5062 68.1668 69.1573 69.3289 69.4919 69.8084 70.0615 70.1579 72.7972 73.0082 73.4382 73.8042 74.7669 75.2774 75.6148 76.2886 77.9171 79.8220 81.9915 88.1662 88.9334 89.6975 270.1793 686.6452 688.7670 690.5874 691.7976 693.7247 694.1364 695.5783 696.7818 697.8325 890.1691 891.8322 899.6964 -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 0.734156 -0.368047 -0.418828 -0.361929 -0.808050 0.517105 0.516016 0.437095 0.449873 0.450068 -0.900768 0.481112 -0.866877 0.445068 0.441650 0.468224 -0.888568 0.450234 -0.890335 0.471775 -0.878512 0.447899 -0.841423 0.456741 0.438892 -0.885941 0.464969 0.434313 -0.909554 0.454319 0.459323 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 4.2658 9.3680 9.4188 9.3619 8.8081 0.4829 0.4840 0.5629 0.5501 0.5499 8.9008 0.5189 8.8669 0.5549 0.5584 0.5318 8.8886 0.5498 8.8903 0.5282 8.8785 0.5521 8.8414 0.5433 0.5611 8.8859 0.5350 0.5657 8.9096 0.5457 0.5407 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 0.7342 -0.3680 -0.4188 -0.3619 -0.8081 0.5171 0.5160 0.4371 0.4499 0.4501 -0.9008 0.4811 -0.8669 0.4451 0.4416 0.4682 -0.8886 0.4502 -0.8903 0.4718 -0.8785 0.4479 -0.8414 0.4567 0.4389 -0.8859 0.4650 0.4343 -0.9096 0.4543 0.4593 3.6129 1.0416 0.9922 1.0490 1.8272 0.7549 0.7575 0.7913 0.8162 0.8041 1.6782 0.7923 1.6951 0.7868 0.7876 0.8029 1.6701 0.8122 1.6801 0.8025 1.6730 0.8162 1.7078 0.7967 0.7938 1.6765 0.8096 0.7939 1.6517 0.8112 0.8154 3.6129 1.0416 0.9922 1.0490 1.8272 0.7549 0.7575 0.7913 0.8162 0.8041 1.6782 0.7923 1.6951 0.7868 0.7876 0.8029 1.6701 0.8122 1.6801 0.8025 1.6730 0.8162 1.7078 0.7967 0.7938 1.6765 0.8096 0.7939 1.6517 0.8112 0.8154 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.9931 0.8296 1.0086 0.7048 0.5263 0.5447 0.2220 0.2036 0.7883 0.7015 0.1140 0.7406 0.5445 0.7831 0.2424 0.7797 0.6476 0.1518 0.7141 0.2082 0.5906 0.1085 0.7075 0.1844 0.7328 0.7846 0.1522 0.6213 0.7908 0.1137 0.6959 0.6624 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 20 10 11 10 14 11 28 12 13 12 15 15 18 16 17 16 19 18 19 18 21 20 21 20 26 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013264028 -1010.464083178792 12.46237 -10.88665 1.57572 20.07609 -18.84615 1.22994 4.68091 -4.54974 0.13117 2.00321 5.09175 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:-1.0121,-1.7743,-.5914;-2.356,-1.6886,-.857;-.7592,-1.2622,.7108;-.4912,-3.0357,-.709;-.2823,-.9064,-1.6051;.711,-1.1271,-1.7224;-.4322,.096,-1.5832;4.1512,.3324,.0937;1.6251,2.6775,.4436;.7761,-.625,1.9338;-.5339,1.6343,-1.5263;-1.0592,1.9342,-.6975;2.1707,-1.48,-1.7791;2.2431,-2.3942,-1.4922;-.9638,2.0271,-2.29;2.6509,-.9275,-1.1196;2.0078,2.4437,-.4205;1.2365,2.2758,-.9856;3.2032,.1922,.0419;2.7923,1.0825,-.1829;1.4708,-.0551,2.2827;2.1861,-.103,1.6267;-3.1491,.2373,1.4884;-2.4298,-.4038,1.5151;-3.7164,-.0989,.7896;.6625,2.4451,2.0513;.9331,1.5056,2.2309;.8268,2.9437,2.8536;-1.7166,2.3736,.5745;-1.0004,2.4923,1.2235;-2.304,1.674,.9347; 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 1090.3018161133 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 2.086e-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 0.030 sec Total time needed 0.059 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 O H H O H H O H H 4.2659 9.3684 9.4189 9.3617 8.8082 0.4829 0.4839 0.5628 0.5499 0.5499 8.9009 0.5188 8.8669 0.5549 0.5583 0.5317 8.8887 0.5498 8.8904 0.5281 8.8786 0.5520 8.8415 0.5432 0.5611 8.8860 0.5350 0.5656 8.9097 0.5457 0.5406 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 0.7341 -0.3684 -0.4189 -0.3617 -0.8082 0.5171 0.5161 0.4372 0.4501 0.4501 -0.9009 0.4812 -0.8669 0.4451 0.4417 0.4683 -0.8887 0.4502 -0.8904 0.4719 -0.8786 0.4480 -0.8415 0.4568 0.4389 -0.8860 0.4650 0.4344 -0.9097 0.4543 0.4594 3.6129 1.0411 0.9922 1.0493 1.8269 0.7548 0.7572 0.7913 0.8160 0.8041 1.6781 0.7921 1.6951 0.7868 0.7875 0.8028 1.6700 0.8123 1.6801 0.8025 1.6730 0.8161 1.7077 0.7967 0.7937 1.6766 0.8096 0.7938 1.6515 0.8113 0.8153 3.6129 1.0411 0.9922 1.0493 1.8269 0.7548 0.7572 0.7913 0.8160 0.8041 1.6781 0.7921 1.6951 0.7868 0.7875 0.8028 1.6700 0.8123 1.6801 0.8025 1.6730 0.8161 1.7077 0.7967 0.7937 1.6766 0.8096 0.7938 1.6515 0.8113 0.8153 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.9927 0.8292 1.0089 0.7052 0.5260 0.5443 0.2222 0.2037 0.7882 0.7012 0.1141 0.7404 0.5442 0.7831 0.2425 0.7796 0.6474 0.1520 0.7142 0.2082 0.5906 0.1085 0.7074 0.1846 0.7325 0.7846 0.1524 0.6210 0.7907 0.1140 0.6957 0.6622 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 20 10 11 10 14 11 28 12 13 12 15 15 18 16 17 16 19 18 19 18 21 20 21 20 26 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013270274 -1010.464088616419 12.45793 -10.88428 1.57365 20.07047 -18.84290 1.22757 4.68387 -4.54983 0.13404 2.00031 5.08439 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:-1.0115,-1.7746,-.5914;-2.3555,-1.685,-.8605;-.7631,-1.267,.7128;-.4913,-3.035,-.7118;-.2787,-.9043,-1.6015;.7144,-1.1263,-1.7188;-.4275,.0986,-1.5784;4.1539,.3356,.0907;1.6234,2.6778,.4439;.7746,-.6272,1.9303;-.5329,1.6335,-1.5245;-1.0578,1.9378,-.6973;2.1721,-1.4799,-1.775;2.242,-2.3938,-1.4865;-.964,2.0214,-2.2903;2.6522,-.9282,-1.1149;2.006,2.4456,-.4209;1.2345,2.2774,-.9857;3.206,.1942,.04;2.7938,1.0834,-.1848;1.4699,-.057,2.2768;2.1849,-.1049,1.6204;-3.1513,.2387,1.491;-2.4335,-.4041,1.5151;-3.7222,-.0942,.7936;.662,2.4435,2.048;.9322,1.5035,2.2263;.8265,2.9405,2.8514;-1.7163,2.372,.5758;-.9986,2.4916,1.2232;-2.3031,1.6719,.9362; 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 1090.5107232927 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 2.085e-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 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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:-1.0116,-1.7735,-.5908;-2.3554,-1.6831,-.8611;-.7645,-1.2671,.7141;-.4921,-3.0343,-.7112;-.277,-.9031,-1.5994;.7161,-1.1258,-1.7166;-.4259,.1001,-1.5773;4.1551,.3374,.0901;1.6232,2.6781,.4434;.7732,-.6281,1.9255;-.532,1.6339,-1.5237;-1.0592,1.9331,-.6957;2.1732,-1.4812,-1.773;2.2434,-2.3943,-1.4817;-.9653,2.02,-2.2891;2.6548,-.927,-1.1156;2.0062,2.4467,-.4215;1.2349,2.2784,-.9865;3.2073,.1957,.039;2.7948,1.0845,-.186;1.4685,-.0584,2.2731;2.1844,-.1058,1.6177;-3.1521,.2398,1.4918;-2.4357,-.4047,1.5142;-3.7252,-.0914,.7954;.6628,2.4424,2.0465;.9297,1.5011,2.2237;.8269,2.9374,2.8512;-1.7158,2.3719,.5763;-.9979,2.4903,1.2237;-2.3037,1.6727,.9366; 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 1090.6497900843 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 2.084e-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 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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:-1.0123,-1.7726,-.5897;-2.3556,-1.6815,-.8604;-.7651,-1.2664,.7156;-.4938,-3.0342,-.7097;-.2762,-.9026,-1.597;.7169,-1.126,-1.7145;-.4255,.1008,-1.5762;4.1562,.3389,.0901;1.6236,2.678,.443;.772,-.6295,1.9199;-.5324,1.6339,-1.5237;-1.0589,1.9342,-.6954;2.1743,-1.4824,-1.7716;2.2453,-2.3949,-1.4783;-.9656,2.0193,-2.2892;2.6572,-.9261,-1.1168;2.0068,2.4475,-.4221;1.2355,2.2796,-.9871;3.2084,.1972,.038;2.796,1.0863,-.1864;1.4669,-.0603,2.2701;2.184,-.1064,1.616;-3.1531,.2399,1.4919;-2.4379,-.406,1.5132;-3.7276,-.09,.7962;.662,2.4404,2.0463;.9316,1.4998,2.2226;.8265,2.9355,2.8507;-1.716,2.3712,.5764;-.9982,2.4895,1.224;-2.3039,1.6723,.9372; 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 1090.7352759723 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 2.084e-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:-1.0123,-1.7726,-.5897;-2.3556,-1.6815,-.8604;-.7651,-1.2664,.7156;-.4938,-3.0342,-.7097;-.2762,-.9026,-1.597;.7169,-1.126,-1.7145;-.4255,.1008,-1.5762;4.1562,.3389,.0901;1.6236,2.678,.443;.772,-.6295,1.9199;-.5324,1.6339,-1.5237;-1.0589,1.9342,-.6954;2.1743,-1.4824,-1.7716;2.2453,-2.3949,-1.4783;-.9656,2.0193,-2.2892;2.6572,-.9261,-1.1168;2.0068,2.4475,-.4221;1.2355,2.2796,-.9871;3.2084,.1972,.038;2.796,1.0863,-.1864;1.4669,-.0603,2.2701;2.184,-.1064,1.616;-3.1531,.2399,1.4919;-2.4379,-.406,1.5132;-3.7276,-.09,.7962;.662,2.4404,2.0463;.9316,1.4998,2.2226;.8265,2.9355,2.8507;-1.716,2.3712,.5764;-.9982,2.4895,1.224;-2.3039,1.6723,.9372; -1010.56143340 1090.73527597 -2101.29670937 -3574.02520233 1472.72849295 -2014.99167065 1004.43023725 2.00610415 60.999987681260 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-11.3552 -10.9910 -10.9172 -10.7205 -10.7104 -10.4087 -10.3778 -10.3292 -10.0801 2.1336 3.0379 3.3858 3.6266 3.8713 4.5707 5.4095 6.0515 6.2350 6.3914 7.3076 7.4205 7.8159 7.9189 8.1161 8.5653 8.9793 9.1460 9.3432 9.4597 10.3072 10.4623 11.1460 12.7447 14.5592 15.2121 21.1119 21.8852 22.4106 22.6055 22.9430 23.0499 23.4548 23.6738 23.7429 24.1538 24.3688 24.7024 24.8653 25.2725 25.5940 25.6858 26.4402 26.5504 26.8486 27.2481 27.5632 27.6123 28.2455 28.6906 29.2207 29.4809 29.5568 30.0304 30.2910 30.3829 30.6254 31.0902 31.2810 31.3961 31.8255 32.1325 32.2157 32.2990 32.6368 32.8748 33.0761 33.2946 33.5257 33.8341 33.9488 34.3208 34.7473 35.0805 35.3438 35.8435 36.0958 36.6811 36.8048 37.0093 37.3066 37.5204 38.2737 38.7688 40.5480 41.0419 41.4958 42.2892 45.3587 45.7903 45.9413 46.6975 47.2156 47.4457 47.4626 47.5081 47.5907 47.7128 47.7859 47.8981 47.9334 47.9845 48.0516 48.1083 48.2178 48.4023 48.4310 48.4703 48.5676 48.7387 48.8174 48.9160 49.0934 49.1641 49.4497 49.8314 49.9657 50.6236 51.6082 51.8424 52.0790 52.7062 52.9806 53.0412 53.4308 53.8442 54.0477 54.4592 55.5355 56.7703 59.5487 65.9641 66.7285 67.0845 67.3388 67.4990 68.1740 69.1539 69.3331 69.5093 69.8190 70.0742 70.1830 72.8041 73.0327 73.4704 73.8237 74.8091 75.3012 75.7144 76.2786 77.9533 79.9412 82.0113 88.1942 88.9261 89.7209 270.1938 686.6626 688.7813 690.6070 691.8257 693.7578 694.1483 695.5825 696.8083 697.8923 890.1845 891.8324 899.7015 -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 0.734520 -0.369154 -0.418640 -0.361329 -0.809063 0.517048 0.516314 0.437433 0.450064 0.450661 -0.901031 0.481473 -0.866922 0.445058 0.441912 0.468303 -0.888975 0.450167 -0.890430 0.471880 -0.879311 0.448003 -0.841559 0.457213 0.438760 -0.886072 0.465177 0.434559 -0.910092 0.454536 0.459494 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 4.2655 9.3692 9.4186 9.3613 8.8091 0.4830 0.4837 0.5626 0.5499 0.5493 8.9010 0.5185 8.8669 0.5549 0.5581 0.5317 8.8890 0.5498 8.8904 0.5281 8.8793 0.5520 8.8416 0.5428 0.5612 8.8861 0.5348 0.5654 8.9101 0.5455 0.5405 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 0.7345 -0.3692 -0.4186 -0.3613 -0.8091 0.5170 0.5163 0.4374 0.4501 0.4507 -0.9010 0.4815 -0.8669 0.4451 0.4419 0.4683 -0.8890 0.4502 -0.8904 0.4719 -0.8793 0.4480 -0.8416 0.4572 0.4388 -0.8861 0.4652 0.4346 -0.9101 0.4545 0.4595 3.6123 1.0400 0.9927 1.0498 1.8254 0.7548 0.7568 0.7911 0.8160 0.8041 1.6781 0.7918 1.6950 0.7869 0.7874 0.8027 1.6698 0.8122 1.6802 0.8027 1.6724 0.8161 1.7076 0.7964 0.7937 1.6770 0.8094 0.7937 1.6511 0.8111 0.8153 3.6123 1.0400 0.9927 1.0498 1.8254 0.7548 0.7568 0.7911 0.8160 0.8041 1.6781 0.7918 1.6950 0.7869 0.7874 0.8027 1.6698 0.8122 1.6802 0.8027 1.6724 0.8161 1.7076 0.7964 0.7937 1.6770 0.8094 0.7937 1.6511 0.8111 0.8153 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.9920 0.8285 1.0094 0.7055 0.5256 0.5428 0.2226 0.2048 0.7880 0.7009 0.1144 0.7389 0.5433 0.7828 0.2431 0.7796 0.6471 0.1522 0.7143 0.2081 0.5908 0.1083 0.7075 0.1851 0.7321 0.7850 0.1526 0.6204 0.7906 0.1147 0.6949 0.6619 0 1 0 2 0 3 0 4 4 5 4 6 5 12 6 10 7 18 8 16 8 25 9 20 10 11 10 14 11 28 12 13 12 15 15 18 16 17 16 19 18 19 18 21 20 21 20 26 22 23 22 24 22 30 25 26 25 27 25 29 28 29 28 30 -0.013286518 -1010.464085605392 12.46837 -10.89618 1.57219 20.05372 -18.82768 1.22603 4.67709 -4.53757 0.13952 1.99860 5.08003 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:-1.0123,-1.7726,-.5897;-2.3556,-1.6815,-.8604;-.7651,-1.2664,.7156;-.4938,-3.0342,-.7097;-.2762,-.9026,-1.597;.7169,-1.126,-1.7145;-.4255,.1008,-1.5762;4.1562,.3389,.0901;1.6236,2.678,.443;.772,-.6295,1.9199;-.5324,1.6339,-1.5237;-1.0589,1.9342,-.6954;2.1743,-1.4824,-1.7716;2.2453,-2.3949,-1.4783;-.9656,2.0193,-2.2892;2.6572,-.9261,-1.1168;2.0068,2.4475,-.4221;1.2355,2.2796,-.9871;3.2084,.1972,.038;2.796,1.0863,-.1864;1.4669,-.0603,2.2701;2.184,-.1064,1.616;-3.1531,.2399,1.4919;-2.4379,-.406,1.5132;-3.7276,-.09,.7962;.662,2.4404,2.0463;.9316,1.4998,2.2226;.8265,2.9355,2.8507;-1.716,2.3712,.5764;-.9982,2.4895,1.224;-2.3039,1.6723,.9372; 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 1090.7352759723 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 2.084e-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 0.014 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 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