Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S S O O N N N C C C C C C C H H H H H H H H H H H H H H H 1 1 2 2 3 3 3 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 222.22379999999987 AuxInfo=1/0/N:11,12,9,10,8,13,14,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:6.3,7.3,11.1,12.1/rA:29nSSO1O1NNNCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s2s8;s5;s5;s1s3s6;s2s4s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;s6;s7;s7;/rC:-.5278,-2.4649,.1651;.9382,1.9313,1.34;1.8612,-1.389,-.2969;.9159,2.5253,-1.2478;-2.3326,.1084,-.3627;1.4583,-3.4082,-1.2347;2.9317,1.9849,-.3451;-1.0021,.2709,.185;-.6194,-.9075,1.0736;-.7918,1.6063,.9182;-2.5437,.8066,-1.6072;-3.4277,.2937,.5563;1.1287,-2.3279,-.4925;1.5912,2.1774,-.3152;-.3207,.2611,-.667;.3446,-.7352,1.5502;-1.3489,-1.0723,1.8687;-1.1613,2.439,.3192;-1.3222,1.6293,1.8733;-1.7365,.5817,-2.3035;-2.6034,1.9012,-1.5124;-3.4765,.4668,-2.0612;-4.3503,-.0633,.0955;-3.6001,1.3384,.8579;-3.2837,-.2935,1.4642;.8045,-4.1444,-1.4293;2.3462,-3.4215,-1.7044;3.3388,1.3416,.3123;3.3671,2.0185,-1.2523; 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 855 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 126 Dim 666 ENuc 1222.8431409831 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 7.816e-05 Time for diagonalization 0.247 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.229 sec Total time needed 0.479 sec 16 16 8 8 7 7 7 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 222.22379999999987 AuxInfo=1/0/N:11,12,9,10,8,13,14,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:6.3,7.3,11.1,12.1/rA:29nSSO1O1NNNCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s2s8;s5;s5;s1s3s6;s2s4s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;s6;s7;s7;/rC:-.5278,-2.4649,.1651;.9382,1.9313,1.34;1.8612,-1.389,-.2969;.9159,2.5253,-1.2478;-2.3326,.1084,-.3627;1.4583,-3.4082,-1.2347;2.9317,1.9849,-.3451;-1.0021,.2709,.185;-.6194,-.9075,1.0736;-.7918,1.6063,.9182;-2.5437,.8066,-1.6072;-3.4277,.2937,.5563;1.1287,-2.3279,-.4925;1.5912,2.1774,-.3152;-.3207,.2611,-.667;.3446,-.7352,1.5502;-1.3489,-1.0723,1.8687;-1.1613,2.439,.3192;-1.3222,1.6293,1.8733;-1.7365,.5817,-2.3035;-2.6034,1.9012,-1.5124;-3.4765,.4668,-2.0612;-4.3503,-.0633,.0955;-3.6001,1.3384,.8579;-3.2837,-.2935,1.4642;.8045,-4.1444,-1.4293;2.3462,-3.4215,-1.7044;3.3388,1.3416,.3123;3.3671,2.0185,-1.2523; 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 4 222.22379999999987 AuxInfo=1/0/N:11,12,9,10,8,13,14,6,7,5,3,4,1,2/E:(1,2)(3,4)(6,7)(8,9)(11,12)(13,14)/CRV:6.3,7.3,11.1,12.1/rA:29nSSO1O1NNNCCCCCC3C3HHHHHHHHHHHHHHH/rB:;;;;;;s5;s1s8;s2s8;s5;s5;s1s3s6;s2s4s7;s8;s9;s9;s10;s10;s11;s11;s11;s12;s12;s12;s6;s6;s7;s7;/rC:-.5278,-2.4649,.1651;.9382,1.9313,1.34;1.8612,-1.389,-.2969;.9159,2.5253,-1.2478;-2.3326,.1084,-.3627;1.4583,-3.4082,-1.2347;2.9317,1.9849,-.3451;-1.0021,.2709,.185;-.6194,-.9075,1.0736;-.7918,1.6063,.9182;-2.5437,.8066,-1.6072;-3.4277,.2937,.5563;1.1287,-2.3279,-.4925;1.5912,2.1774,-.3152;-.3207,.2611,-.667;.3446,-.7352,1.5502;-1.3489,-1.0723,1.8687;-1.1613,2.439,.3192;-1.3222,1.6293,1.8733;-1.7365,.5817,-2.3035;-2.6034,1.9012,-1.5124;-3.4765,.4668,-2.0612;-4.3503,-.0633,.0955;-3.6001,1.3384,.8579;-3.2837,-.2935,1.4642;.8045,-4.1444,-1.4293;2.3462,-3.4215,-1.7044;3.3388,1.3416,.3123;3.3671,2.0185,-1.2523; -1386.99303015 1222.84314098 -2609.83617113 -4336.76685810 1726.93068698 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66.4520 67.4909 67.7989 68.1779 68.5995 69.7045 71.1672 71.7378 71.8569 72.5855 72.7837 73.2113 73.7678 74.1341 74.5881 74.6513 74.9061 75.3526 75.5046 76.3848 76.6730 76.9001 77.0619 77.4181 77.5891 77.8284 78.2217 78.7943 78.9555 78.9917 79.0839 79.5396 79.7801 80.0023 80.1020 80.2367 80.8654 81.1537 82.2514 82.2928 82.5546 82.8825 83.0312 83.3260 83.4709 83.7010 84.0009 84.1190 84.3789 84.4294 84.8771 85.0347 85.1460 85.4601 85.9847 86.0364 86.1958 86.3223 86.4195 87.1140 87.1536 87.5928 87.9182 88.1125 88.3276 88.6556 89.0259 89.1217 89.5842 89.8301 90.1860 90.1965 90.5949 90.8664 91.0897 91.1908 91.3510 91.6028 91.9310 91.9740 92.1361 92.6705 92.8906 93.1529 93.2733 93.8671 94.0501 94.2573 95.0002 95.0793 95.2055 95.4139 95.5668 95.8887 96.1267 96.3613 96.4872 96.6368 96.7272 97.0499 97.4126 97.4604 97.6724 97.8204 98.0278 98.3164 98.8829 99.2386 99.4564 99.6274 99.8709 100.0083 100.4076 100.8925 100.9493 101.4419 101.6396 101.9166 101.9854 102.3519 102.4749 102.9384 103.0972 103.5421 103.7741 103.9754 104.0913 104.6191 104.7699 105.1091 105.3405 105.4500 105.9584 106.3775 106.7456 107.0192 107.0363 107.5899 107.8929 108.1966 108.8218 109.1505 109.2971 109.7604 110.0411 110.3706 110.4846 110.6389 111.2029 111.7425 111.8328 111.9215 112.6563 112.7659 113.0656 113.2322 113.4741 113.8007 114.0971 114.2183 114.3242 114.8050 114.8647 115.0777 115.2981 116.0488 116.1348 116.2741 116.8526 117.0260 117.2950 117.4091 117.5168 118.1615 118.2597 118.9527 119.2421 119.4019 119.7404 120.4449 120.5518 120.9341 121.6370 122.0332 122.3062 122.5277 122.8420 123.3924 123.8671 124.1250 124.3331 124.9950 125.4191 125.4497 126.6891 127.0406 127.3231 128.1623 128.4244 129.3369 129.5702 130.0883 130.3092 130.7846 131.2087 131.7354 131.9931 132.0516 132.1320 132.8855 133.1980 133.7006 133.7812 134.2697 134.5337 134.8941 135.6538 136.3746 136.6162 136.7565 138.0982 138.4609 139.3289 139.6153 140.1532 140.8920 141.0025 141.1192 141.6301 141.7261 142.1484 142.5612 143.5513 143.8360 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24 25 26 27 28 S S O O N N N C C C C C C C H H H H H H H H H H H H H H H -0.102438 -0.111994 -0.410465 -0.374524 -0.218874 -0.249896 -0.242299 0.024297 -0.133392 -0.161651 -0.160137 -0.195531 0.310081 0.302817 0.088146 0.124336 0.117176 0.127066 0.117051 0.090222 0.072435 0.085596 0.097251 0.076365 0.086679 0.154648 0.164524 0.165305 0.157207 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 S S O O N N N C C C C C C C H H H H H H H H H H H H H H H 16.1024 16.1120 8.4105 8.3745 7.2189 7.2499 7.2423 5.9757 6.1334 6.1617 6.1601 6.1955 5.6899 5.6972 0.9119 0.8757 0.8828 0.8729 0.8829 0.9098 0.9276 0.9144 0.9027 0.9236 0.9133 0.8454 0.8355 0.8347 0.8428 16.0000 16.0000 8.0000 8.0000 7.0000 7.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1024 -0.1120 -0.4105 -0.3745 -0.2189 -0.2499 -0.2423 0.0243 -0.1334 -0.1617 -0.1601 -0.1955 0.3101 0.3028 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