Orca 4.2.1 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 29 30 31 32 33 34 35 36 37 S S O O O O O O N N N N N 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 1 1 2 2 2 2 2 2 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 374.2882999999998 AuxInfo=1/0/N:23,24,25,16,17,21,14,15,19,20,18,22,11,13,10,12,9,7,6,3,4,5,8,2,1/E:(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.2,18.1,19.1,20.1,21.1/rA:38SSO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;;;;;s1;s2s14;s14;s2s16;s6s9s10;s5s7s15;s10s11s12;s11s13;s8s12s13;s21;s5;s8;s16;s9;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 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 Number of auxiliary basis functions 1372 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 200 Dim 979 ENuc 2719.1741612049 Eh CNVDIIS on DIISMaxIt 12 DIISStart 0.200000 DIISMaxEq 5 DIISBfac 1.050 DIISMaxC 10.000 CNVNR 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 LIBINT 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 2.189e-05 Time for diagonalization 0.231 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.144 sec Total time needed 0.377 sec 16 16 8 8 8 8 8 8 7 7 7 7 7 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 374.2882999999998 AuxInfo=1/0/N:23,24,25,16,17,21,14,15,19,20,18,22,11,13,10,12,9,7,6,3,4,5,8,2,1/E:(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.2,18.1,19.1,20.1,21.1/rA:38SSO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;;;;;s1;s2s14;s14;s2s16;s6s9s10;s5s7s15;s10s11s12;s11s13;s8s12s13;s21;s5;s8;s16;s9;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0 1 wb97x-d3 def2-TZVPP def2/J RIJCOSX GRIDX6 NOFINALGRIDX grid4 nofinalgrid scfconv7 smallprint printgap noloewdin NOSOSCF MaxCore 8000 %output print[P_BondOrder_M] 1 print[P_Mayer] 1 print[P_basis] 2 pal nprocs 8 374.2882999999998 AuxInfo=1/0/N:23,24,25,16,17,21,14,15,19,20,18,22,11,13,10,12,9,7,6,3,4,5,8,2,1/E:(20,21)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.2,16.2,18.1,19.1,20.1,21.1/rA:38SSO1O1OO1O1ONNN2N2N2C3C3C3C3C3C3C3C3C3CCCHHHHHHHHHHHHH/rB:;s1;s1;;;;;s1;;;;;s1;s2s14;s14;s2s16;s6s9s10;s5s7s15;s10s11s12;s11s13;s8s12s13;s21;s5;s8;s16;s9;s17;s23;s23;s23;s24;s24;s24;s25;s25;s25;s10;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; -1986.77572227 2719.17416120 -4705.94988347 -8135.23754042 3429.28765694 -3967.42200735 1980.64628508 2.00309467 100.000254835372 100.000254835372 200.000509670744 -147.024633672173 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 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87.6442 87.6846 87.8708 88.1329 88.1621 88.2609 88.6273 88.8605 89.1499 89.2446 89.3527 89.7358 89.9337 90.0826 90.1765 90.2615 90.4014 90.4995 90.6103 90.8281 90.9287 91.3344 91.3858 91.5363 91.7184 91.9609 92.0757 92.2921 92.3719 92.5700 92.6964 92.9967 93.0721 93.2659 93.3956 93.5880 93.7629 94.0712 94.1822 94.7376 94.8759 94.9583 95.0710 95.2174 95.4917 95.8613 95.9499 95.9947 96.1391 96.2778 96.3769 96.6840 96.7502 96.9819 97.1643 97.2840 97.3532 97.5197 97.6508 97.8365 97.8829 98.0404 98.3883 98.5350 98.7952 99.1173 99.3744 99.6932 99.9102 100.2288 100.3627 100.4514 100.5521 100.8739 101.0267 101.2868 101.5814 101.7412 101.9168 102.1411 102.4978 102.7862 103.1272 103.5623 103.8638 103.9449 104.1243 104.4155 104.7268 104.8539 104.9256 105.1192 105.4122 105.7694 105.9596 106.0048 106.1684 106.6264 106.8237 107.0407 107.1479 107.3217 107.5172 107.8319 108.1701 108.4196 108.6135 108.7565 108.9897 109.1291 109.2754 109.5724 109.8549 109.9036 110.3497 110.6683 110.7949 110.9401 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