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 S O N 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 1 2 3 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 5 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.1685,1.4723,.6825;-2.9146,-1.3895,-1.6433;-2.0367,-.0733,.0068;2.3036,.0164,-1.0901;1.0358,.1085,-.2434;3.2744,-1.0969,-.6981;.1911,-1.158,-.2697;3.7498,-1.0682,.7521;-1.1058,-1.059,.5221;4.4807,.2092,1.1489;5.0481,.1454,2.5598;-2.8883,-.3313,-1.0515;-3.697,.8665,-1.278;-3.412,1.8679,-.4349;2.8178,.9807,-1.0557;2.0171,-.1261,-2.1365;.4441,.9505,-.6125;1.2935,.3566,.7927;4.1468,-1.0399,-1.3565;2.8197,-2.0702,-.9029;.7549,-1.9963,.1498;-.0454,-1.4345,-1.3003;4.4155,-1.9216,.9149;2.9045,-1.225,1.4308;-.8994,-.8207,1.5684;-1.6203,-2.0207,.5105;5.2899,.3982,.4365;3.8061,1.0663,1.0711;5.5587,1.0698,2.8301;4.26,-.022,3.2961;5.7669,-.6694,2.661;-4.4445,.9064,-2.0546;-3.8637,2.8476,-.3973; 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 897 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 116 Dim 711 ENuc 1007.6879130168 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 5.706e-05 Time for diagonalization 0.095 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.071 sec Total time needed 0.180 sec 16 8 7 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 1 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.1685,1.4723,.6825;-2.9146,-1.3895,-1.6433;-2.0367,-.0733,.0068;2.3036,.0164,-1.0901;1.0358,.1085,-.2434;3.2744,-1.0969,-.6981;.1911,-1.158,-.2697;3.7498,-1.0682,.7521;-1.1058,-1.059,.5221;4.4807,.2092,1.1489;5.0481,.1454,2.5598;-2.8883,-.3313,-1.0515;-3.697,.8665,-1.278;-3.412,1.8679,-.4349;2.8178,.9807,-1.0557;2.0171,-.1261,-2.1365;.4441,.9505,-.6125;1.2935,.3566,.7927;4.1468,-1.0399,-1.3565;2.8197,-2.0702,-.9029;.7549,-1.9963,.1498;-.0454,-1.4345,-1.3003;4.4155,-1.9216,.9149;2.9045,-1.225,1.4308;-.8994,-.8207,1.5684;-1.6203,-2.0207,.5105;5.2899,.3982,.4365;3.8061,1.0663,1.0711;5.5587,1.0698,2.8301;4.26,-.022,3.2961;5.7669,-.6694,2.661;-4.4445,.9064,-2.0546;-3.8637,2.8476,-.3973; 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 8 194.18879999999996 AuxInfo=1/0/N:11,10,8,6,4,5,7,13,9,14,12,3,2,1/CRV:8.3,10.3,11.3,13.1/rA:33nSO1NCCCCCCCCC3C3C3HHHHHHHHHHHHHHHHHHH/rB:;s1;;s4;s4;s5;s6;s3s7;s8;s10;s2s3;s12;s1s13;s4;s4;s5;s5;s6;s6;s7;s7;s8;s8;s9;s9;s10;s10;s11;s11;s11;s13;s14;/rC:-2.1685,1.4723,.6825;-2.9146,-1.3895,-1.6433;-2.0367,-.0733,.0068;2.3036,.0164,-1.0901;1.0358,.1085,-.2434;3.2744,-1.0969,-.6981;.1911,-1.158,-.2697;3.7498,-1.0682,.7521;-1.1058,-1.059,.5221;4.4807,.2092,1.1489;5.0481,.1454,2.5598;-2.8883,-.3313,-1.0515;-3.697,.8665,-1.278;-3.412,1.8679,-.4349;2.8178,.9807,-1.0557;2.0171,-.1261,-2.1365;.4441,.9505,-.6125;1.2935,.3566,.7927;4.1468,-1.0399,-1.3565;2.8197,-2.0702,-.9029;.7549,-1.9963,.1498;-.0454,-1.4345,-1.3003;4.4155,-1.9216,.9149;2.9045,-1.225,1.4308;-.8994,-.8207,1.5684;-1.6203,-2.0207,.5105;5.2899,.3982,.4365;3.8061,1.0663,1.0711;5.5587,1.0698,2.8301;4.26,-.022,3.2961;5.7669,-.6694,2.661;-4.4445,.9064,-2.0546;-3.8637,2.8476,-.3973; -958.84387266 1007.68791302 -1966.53178567 -3309.59807548 1343.06628981 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110.8294 111.0553 111.3396 111.8055 111.9149 112.1051 112.3651 112.6999 112.8533 113.0323 113.2564 113.5085 113.7403 113.8488 113.9072 114.2233 114.4704 114.7669 114.8216 114.9450 115.2693 115.5780 115.6408 115.7699 116.0727 116.4609 116.6038 116.9054 117.1606 117.4759 117.5896 117.8740 118.3333 118.4275 118.6248 118.9377 119.5272 119.6101 120.0572 120.2142 120.2788 120.3733 120.5631 121.2405 121.3085 121.4765 121.8237 122.0432 122.0630 122.5012 122.6932 122.7536 122.9005 123.1391 123.4931 123.6292 123.8128 124.2261 125.2939 125.6163 125.8703 126.3297 126.9542 127.1474 128.0795 128.2178 128.4298 128.9003 128.9920 129.2800 129.5232 129.7989 130.1550 130.6785 130.8376 130.9489 131.0515 131.5263 132.0802 132.3989 132.6880 133.3652 133.4865 133.9968 134.2068 135.0555 135.1997 135.4566 135.6328 135.9134 135.9825 136.2926 136.6291 137.1427 137.3553 137.4840 137.6371 137.7816 138.2200 138.7165 138.7676 138.9806 139.2818 139.7113 140.2959 140.7459 141.0157 141.1553 141.5794 142.0899 142.6580 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