Orca 5.0.2 RELEASE 1 2 3 4 5 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 3s2p1d 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 F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H 1 1 1 2 2 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 415.2343095999997 AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:6.7459,-.5117,.2927;5.7855,-.289,2.1945;7.3358,-1.7642,1.9462;-2.3509,2.7366,-.1747;.8277,-.8677,-1.7009;-2.0179,4.4626,-1.3935;5.4347,-2.1501,1.0248;-3.609,3.0058,-2.0301;-4.1079,-.8986,.7156;-2.2573,.36,-.1977;-2.894,-.8545,.1286;-4.1847,1.5047,.7252;-4.726,.2103,1.0051;-2.9641,1.5394,.1158;-.9831,.3349,-.7983;-1.0151,-2.1038,-.7787;-2.2477,-2.0693,-.1815;-.3929,-.8647,-1.0753;-6.0789,.1015,1.6583;-4.9465,2.7486,1.0626;-.3479,-3.3988,-1.1297;-6.5886,-1.3199,1.8175;1.9363,-1.1597,-.9729;3.0913,-1.4448,-1.6931;1.9577,-1.1825,.4159;-2.7504,3.372,-1.2873;4.2643,-1.7483,-1.0282;3.1354,-1.493,1.079;4.2787,-1.7743,.3569;-2.2888,5.2847,-2.523;6.3048,-1.1866,1.3549;-.4623,1.2516,-1.0409;-2.7675,-2.9869,.0634;-6.0369,.5881,2.6392;-6.7977,.6917,1.0804;-4.3026,3.6239,1.114;-5.7182,2.9479,.3162;-5.4436,2.6613,2.0276;-.0562,-3.426,-2.1802;.556,-3.5655,-.5412;-1.0185,-4.2362,-.9467;-7.5709,-1.3125,2.2897;-6.6778,-1.8213,.8555;-5.9194,-1.9176,2.4332;3.0629,-1.4285,-2.7743;1.0683,-.9597,.9897;5.1588,-1.9844,-1.5882;3.1517,-1.527,2.1597;-3.3126,5.6582,-2.51;-2.1214,4.7496,-3.4576;-1.5972,6.1191,-2.4534; Method DFT(GTOs) Exchange WB97X-D3 Correlation WB97X-D3 PostSCFGGA off Hybrid DFT is turned on ScalHFX 0.195728 ScalDFX 0.000000 ScalDFC 1.000000 ScalLDAC 1.000000 Perturbative correction 0.000000 Density functional embedding theory OFF Long-range corrected/Screened/Range-Separated Hybrid DFT is turned on Amount of maximum screened exact exchange 0.804272 Range separation parameter mu (erf(mu*r12)/r12) 0.250000 RI-approximation to the Coulomb term is turned on functions 1739 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 226 Dim 1241 ENuc 3015.8938356306 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 20 Auto Start num. interpolation iter. 10 iterations 16 iterations Maxiter - #DIIS iter Number of Davidson start vectors 2 Converg. threshold I (grad. norm) 1.000e-04 Converg. threshold II (energy diff.) 1.000e-07 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 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 3.000e-11 Eh TCut 1.000e-12 Eh ConvCheckMode Total+1el-Energy ConvForced 0 TolE 1.000e-07 Eh 1-El. energy change 1.000e-04 Eh TolErr 1.000e-07 Smallest eigenvalue 4.455e-06 Time for diagonalization 0.342 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.322 sec Total time needed 0.674 sec 9 9 9 8 8 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 415.2343095999997 AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:6.7459,-.5117,.2927;5.7855,-.289,2.1945;7.3358,-1.7642,1.9462;-2.3509,2.7366,-.1747;.8277,-.8677,-1.7009;-2.0179,4.4626,-1.3935;5.4347,-2.1501,1.0248;-3.609,3.0058,-2.0301;-4.1079,-.8986,.7156;-2.2573,.36,-.1977;-2.894,-.8545,.1287;-4.1847,1.5047,.7252;-4.726,.2103,1.0051;-2.9641,1.5394,.1158;-.9831,.3349,-.7983;-1.0151,-2.1038,-.7787;-2.2477,-2.0693,-.1815;-.3929,-.8647,-1.0753;-6.0789,.1015,1.6583;-4.9465,2.7486,1.0626;-.3479,-3.3988,-1.1297;-6.5886,-1.3199,1.8175;1.9363,-1.1597,-.9729;3.0913,-1.4448,-1.6931;1.9577,-1.1825,.4159;-2.7504,3.372,-1.2873;4.2643,-1.7483,-1.0282;3.1354,-1.493,1.079;4.2787,-1.7743,.3569;-2.2888,5.2847,-2.523;6.3048,-1.1866,1.3549;-.4623,1.2516,-1.0409;-2.7675,-2.9868,.0634;-6.0369,.5881,2.6392;-6.7977,.6917,1.0804;-4.3026,3.6239,1.114;-5.7182,2.9479,.3162;-5.4436,2.6613,2.0276;-.0562,-3.426,-2.1802;.556,-3.5655,-.5412;-1.0185,-4.2362,-.9467;-7.5709,-1.3125,2.2897;-6.6778,-1.8213,.8555;-5.9194,-1.9176,2.4332;3.0629,-1.4285,-2.7743;1.0683,-.9597,.9897;5.1588,-1.9844,-1.5882;3.1517,-1.527,2.1597;-3.3126,5.6582,-2.51;-2.1214,4.7496,-3.4576;-1.5972,6.1191,-2.4534; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX DEFGRID2 scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 4 415.2343095999997 AuxInfo=1/0/N:22,21,20,30,19,24,25,27,28,17,15,16,12,23,29,10,13,11,18,14,26,31,1,2,3,9,8,6,5,4,7/E:(6,7)(8,9)(23,24,25)/CRV:6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,21.3,26.2,27.1/rA:51nFFFOOOOO1N2C3C3C3C3C3C3C3C3C3CCCCC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s9s10;;s9s12;s4s10s12;s10;;s11s16;s5s15s16;s13;s12;s16;s19;s5;s23;s23;s4s6s8;s24;s25;s7s27s28;s6;s1s2s3s7;s15;s17;s19;s19;s20;s20;s20;s21;s21;s21;s22;s22;s22;s24;s25;s27;s28;s30;s30;s30;/rC:6.7459,-.5117,.2927;5.7855,-.289,2.1945;7.3358,-1.7642,1.9462;-2.3509,2.7366,-.1747;.8277,-.8677,-1.7009;-2.0179,4.4626,-1.3935;5.4347,-2.1501,1.0248;-3.609,3.0058,-2.0301;-4.1079,-.8986,.7156;-2.2573,.36,-.1977;-2.894,-.8545,.1286;-4.1847,1.5047,.7252;-4.726,.2103,1.0051;-2.9641,1.5394,.1158;-.9831,.3349,-.7983;-1.0151,-2.1038,-.7787;-2.2477,-2.0693,-.1815;-.3929,-.8647,-1.0753;-6.0789,.1015,1.6583;-4.9465,2.7486,1.0626;-.3479,-3.3988,-1.1297;-6.5886,-1.3199,1.8175;1.9363,-1.1597,-.9729;3.0913,-1.4448,-1.6931;1.9577,-1.1825,.4159;-2.7504,3.372,-1.2873;4.2643,-1.7483,-1.0282;3.1354,-1.493,1.079;4.2787,-1.7743,.3569;-2.2888,5.2847,-2.523;6.3048,-1.1866,1.3549;-.4623,1.2516,-1.0409;-2.7675,-2.9869,.0634;-6.0369,.5881,2.6392;-6.7977,.6917,1.0804;-4.3026,3.6239,1.114;-5.7182,2.9479,.3162;-5.4436,2.6613,2.0276;-.0562,-3.426,-2.1802;.556,-3.5655,-.5412;-1.0185,-4.2362,-.9467;-7.5709,-1.3125,2.2897;-6.6778,-1.8213,.8555;-5.9194,-1.9176,2.4332;3.0629,-1.4285,-2.7743;1.0683,-.9597,.9897;5.1588,-1.9844,-1.5882;3.1517,-1.527,2.1597;-3.3126,5.6582,-2.51;-2.1214,4.7496,-3.4576;-1.5972,6.1191,-2.4534; -1581.00267824 3015.89383563 -4596.89651387 -8160.57987587 3563.68336200 -3155.85341761 1574.85073938 2.00390636 113.000039362589 113.000039362589 226.000078725179 -144.867408181173 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 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228.5871 232.4697 232.6768 235.1784 239.1310 241.2110 242.0645 243.8973 245.2188 246.9167 247.0800 249.5135 250.2189 619.0377 619.8866 629.5308 630.2460 631.7799 632.2605 633.1265 633.6618 634.6598 635.7247 637.0330 637.9798 638.6672 640.7089 642.7021 644.0774 647.3974 647.7671 648.2189 649.1265 655.8832 656.9454 896.3911 1198.0838 1205.4532 1208.4714 1211.8171 1216.8473 1555.6518 1555.9950 1560.0856 -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 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 F F F O O O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H H -0.170817 -0.170681 -0.156808 -0.308784 -0.296218 -0.264293 -0.296088 -0.351221 -0.307507 -0.040781 0.083472 0.005975 0.173301 0.241407 -0.074115 0.010210 -0.185658 0.095261 -0.128109 -0.280431 -0.211114 -0.240408 0.217954 -0.185506 -0.143935 0.477757 -0.097591 -0.135675 0.165334 -0.127129 0.575211 0.133964 0.106679 0.075703 0.080408 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4.0150 3.8679 4.3631 4.0378 4.0706 3.8484 3.8875 4.6337 1.0262 1.0372 1.0022 0.9984 1.0114 0.9921 1.0015 0.9992 0.9984 1.0076 1.0041 1.0115 1.0125 1.0149 1.0099 1.0076 1.0085 0.9931 0.9934 0.9946 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 0.0000 -0.0000 1.1229 1.1246 1.1751 0.8754 1.1089 0.8950 1.0056 1.2140 0.8904 0.8086 1.1778 1.9894 1.3318 1.5771 1.2802 1.1707 1.1851 1.3515 1.2255 1.5898 0.9272 0.9451 1.6318 0.9245 1.5651 1.2496 0.9622 0.9420 0.9492 0.9982 0.9978 0.9948 0.9907 0.9817 0.9929 0.9672 0.9942 1.0002 0.9930 0.9907 1.3953 1.3315 1.4656 0.9702 1.4202 0.9712 1.4294 0.9702 1.4719 0.9636 0.9806 0.9812 0.9827 0 30 1 30 2 30 3 13 3 25 4 17 4 22 5 25 5 29 6 28 6 30 7 25 8 10 8 12 9 10 9 13 9 14 10 16 11 12 11 13 11 19 12 18 14 17 14 31 15 16 15 17 15 20 16 32 18 21 18 33 18 34 19 35 19 36 19 37 20 38 20 39 20 40 21 41 21 42 21 43 22 23 22 24 23 26 23 44 24 27 24 45 26 28 26 46 27 28 27 47 29 48 29 49 29 50 -0.024659296 -1581.027337532064 -62.68765 61.79175 -0.89590 5.59340 -4.75191 0.84149 -5.63172 5.34604 -0.28568 1.26189 3.20746