Orca 5.0.4 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H 1 1 2 3 3 3 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 215.16616099999993 AuxInfo=1/0/N:10,11,12,9,8,7,6,4,5,3,2,1/E:(2,3)(8,9)/CRV:7.1,10.4/rA:27nSSP4OOO1CCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s2s7;s2;s9;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.7526,1.5738,.5596;-3.317,.8267,-1.0658;1.4648,-.3752,.5144;2.3551,-.4315,1.835;2.6138,-.3697,-.6072;.4232,-1.4093,.3488;-1.0513,1.2647,.4675;-1.5195,1.0111,-.9508;-3.5844,-.7879,-.2749;-2.9249,-1.9568,-.982;3.0766,-1.6215,2.15;2.2421,-.3709,-1.9776;-1.511,2.1678,.8685;-1.3018,.4404,1.1312;-1.0246,.1363,-1.3717;-1.2724,1.8622,-1.587;-3.2802,-.7456,.7721;-4.6699,-.9002,-.2761;-1.84,-1.9184,-.8987;-3.2449,-2.8956,-.5268;-3.1966,-1.9817,-2.0368;3.9332,-1.7477,1.4875;2.4392,-2.5045,2.0879;3.4313,-1.5135,3.1719;1.6936,.5383,-2.2359;1.6316,-1.2392,-2.2275;3.1607,-.4014,-2.5581; 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 759 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 122 Dim 615 ENuc 1151.1079631197 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 1.640e-04 Time for diagonalization 0.130 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.061 sec Total time needed 0.198 sec 16 16 15 8 8 8 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 215.16616099999993 AuxInfo=1/0/N:10,11,12,9,8,7,6,4,5,3,2,1/E:(2,3)(8,9)/CRV:7.1,10.4/rA:27nSSP4OOO1CCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s2s7;s2;s9;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.7526,1.5738,.5596;-3.317,.8267,-1.0658;1.4648,-.3752,.5144;2.3551,-.4315,1.835;2.6138,-.3697,-.6072;.4232,-1.4093,.3488;-1.0513,1.2647,.4675;-1.5195,1.0111,-.9508;-3.5844,-.7879,-.2749;-2.9249,-1.9568,-.982;3.0766,-1.6215,2.15;2.2421,-.3709,-1.9776;-1.511,2.1678,.8685;-1.3018,.4403,1.1312;-1.0246,.1363,-1.3717;-1.2724,1.8622,-1.587;-3.2802,-.7456,.7721;-4.6699,-.9002,-.2761;-1.84,-1.9184,-.8987;-3.2449,-2.8956,-.5268;-3.1966,-1.9817,-2.0368;3.9332,-1.7477,1.4875;2.4392,-2.5045,2.0879;3.4313,-1.5135,3.1719;1.6936,.5383,-2.2359;1.6316,-1.2392,-2.2275;3.1607,-.4014,-2.5581; 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 4 215.16616099999993 AuxInfo=1/0/N:10,11,12,9,8,7,6,4,5,3,2,1/E:(2,3)(8,9)/CRV:7.1,10.4/rA:27nSSP4OOO1CCCCCCHHHHHHHHHHHHHHH/rB:;s1;s3;s3;s3;s1;s2s7;s2;s9;s4;s5;s7;s7;s8;s8;s9;s9;s10;s10;s10;s11;s11;s11;s12;s12;s12;/rC:.7526,1.5738,.5596;-3.317,.8267,-1.0658;1.4648,-.3752,.5144;2.3551,-.4315,1.835;2.6138,-.3697,-.6072;.4232,-1.4093,.3488;-1.0513,1.2647,.4675;-1.5195,1.0111,-.9508;-3.5844,-.7879,-.2749;-2.9249,-1.9568,-.982;3.0766,-1.6215,2.15;2.2421,-.3709,-1.9776;-1.511,2.1678,.8685;-1.3018,.4404,1.1312;-1.0246,.1363,-1.3717;-1.2724,1.8622,-1.587;-3.2802,-.7456,.7721;-4.6699,-.9002,-.2761;-1.84,-1.9184,-.8987;-3.2449,-2.8956,-.5268;-3.1966,-1.9817,-2.0368;3.9332,-1.7477,1.4875;2.4392,-2.5045,2.0879;3.4313,-1.5135,3.1719;1.6936,.5383,-2.2359;1.6316,-1.2392,-2.2275;3.1607,-.4014,-2.5581; -1601.27146027 1151.10796312 -2752.37942339 -4495.00556052 1742.62613712 -3198.33336995 1597.06190967 2.00263581 60.999970199604 60.999970199604 121.999940399208 -99.375299677259 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 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101.7529 101.9814 102.3832 102.8134 103.1802 103.6025 103.7912 104.3126 104.6867 104.9157 105.3938 105.5763 105.8557 105.9039 106.2929 106.5605 107.0076 107.3235 107.5016 108.0133 108.7817 108.8775 109.5616 109.9073 110.1674 110.6133 110.8198 110.9393 111.3653 111.6024 111.9896 112.1255 112.3319 112.7129 112.8965 113.1849 113.5396 113.8485 114.1039 114.1584 114.5926 114.9207 115.2994 115.8821 116.3905 116.6152 116.7133 117.1459 117.2434 117.9249 118.2231 118.3028 118.5645 119.0049 119.3893 120.0705 120.8372 121.0933 122.0071 122.5723 123.5279 123.6584 123.9425 124.5163 125.4205 125.7001 125.9080 126.2342 126.6186 127.0612 127.7894 128.4848 129.2019 129.7884 129.9878 130.3987 131.5072 132.5004 132.8601 134.5870 134.8715 135.1951 136.0504 136.3411 136.4242 136.6979 136.7524 137.2281 137.4261 137.7948 138.2690 138.3939 138.5808 139.4130 139.4872 140.7482 141.1999 141.5650 141.7967 143.2900 143.4022 143.5740 143.9695 144.2235 144.6371 145.0997 145.4965 145.8892 146.0078 146.1212 146.3883 146.8163 147.2417 147.4377 147.8743 147.8819 148.1614 148.3742 148.6665 149.2930 149.4284 150.3045 150.7316 151.2417 151.6332 152.1686 152.4706 152.6646 153.0056 153.1248 153.2594 153.4401 153.9917 154.6273 155.2462 155.8448 156.0944 156.1472 157.2949 157.7389 158.2493 158.8987 161.2004 162.1477 163.6980 164.4031 167.3905 168.1068 168.2015 171.2111 174.1541 175.4763 176.5383 178.0398 180.2933 182.3886 182.9123 184.7461 186.2872 187.0318 188.1944 188.2489 188.6673 189.1279 189.3492 189.3992 189.7986 190.4717 191.5527 191.9460 192.3429 193.0873 194.9180 196.8683 197.6943 199.5763 200.1673 201.8698 214.9409 230.3463 237.6201 246.8894 247.4553 256.3427 257.2496 260.6807 262.4850 458.4173 527.6600 538.5737 632.1361 633.7925 636.3062 642.0176 642.5013 646.2548 1193.1822 1199.9777 1201.0099 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H -0.166231 -0.123558 0.793010 -0.326194 -0.327106 -0.530269 -0.074711 -0.171383 -0.130467 -0.237743 -0.141072 -0.131198 0.118984 0.108975 0.091071 0.116103 0.086112 0.100791 0.092375 0.082060 0.081216 0.115615 0.116929 0.117053 0.097625 0.121288 0.120727 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 S S P O O O C C C C C C H H H H H H H H H H H H H H H 16.1662 16.1236 14.2070 8.3262 8.3271 8.5303 6.0747 6.1714 6.1305 6.2377 6.1411 6.1312 0.8810 0.8910 0.9089 0.8839 0.9139 0.8992 0.9076 0.9179 0.9188 0.8844 0.8831 0.8829 0.9024 0.8787 0.8793 16.0000 16.0000 15.0000 8.0000 8.0000 8.0000 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 -0.1662 -0.1236 0.7930 -0.3262 -0.3271 -0.5303 -0.0747 -0.1714 -0.1305 -0.2377 -0.1411 -0.1312 0.1190 0.1090 0.0911 0.1161 0.0861 0.1008 0.0924 0.0821 0.0812 0.1156 0.1169 0.1171 0.0976 0.1213 0.1207 2.2799 2.2124 5.5130 2.1395 2.0828 2.0583 3.8249 4.0172 3.9875 3.8858 3.8879 3.8824 1.0210 1.0326 1.0239 1.0095 1.0064 1.0006 1.0185 1.0084 1.0144 0.9902 0.9920 0.9897 0.9944 0.9907 0.9937 2.2799 2.2124 5.5130 2.1395 2.0828 2.0583 3.8249 4.0172 3.9875 3.8858 3.8879 3.8824 1.0210 1.0326 1.0239 1.0095 1.0064 1.0006 1.0185 1.0084 1.0144 0.9902 0.9920 0.9897 0.9944 0.9907 0.9937 -0.0000 0.0000 -0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 -0.0000 0.0000 -0.0000 0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 1.1358 0.9291 1.0374 1.0491 1.2124 1.1422 1.9178 0.8992 0.9015 0.9142 0.9774 0.9970 1.0097 0.9805 0.9402 0.9961 0.9776 0.9819 0.9835 0.9912 0.9812 0.9736 0.9795 0.9721 0.9777 0.9815 0 2 0 6 1 7 1 8 2 3 2 4 2 5 3 10 4 11 6 7 6 12 6 13 7 14 7 15 8 9 8 16 8 17 9 18 9 19 9 20 10 21 10 22 10 23 11 24 11 25 11 26 -0.011475696 -1601.282935969015 -5.84583 6.60626 0.76043 -9.21464 8.82043 -0.39421 -4.46835 4.41538 -0.05297 0.85817 2.18130