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:-1.2114,.5083,-1.662;-3.025,-.1796,1.5628;-2.0051,-.3966,-.4722;1.0455,-1.0466,.6033;.4434,-2.2199,-.1655;2.3797,-.585,.0343;-.9901,-2.5712,.2416;2.9936,.5697,.8149;-2.0755,-1.8432,-.5435;4.2972,1.0809,.2148;4.9055,2.229,1.0074;-2.455,.3242,.6186;-2.112,1.7296,.3979;-1.4606,1.9441,-.7534;1.1711,-1.3381,1.6513;.3576,-.198,.6165;1.0839,-3.0929,-.0124;.4863,-2.018,-1.2423;2.2345,-.2809,-1.0082;3.0832,-1.4245,.0087;-1.1364,-2.3882,1.3086;-1.1689,-3.6393,.0908;3.1674,.2581,1.8505;2.2722,1.3926,.8679;-3.0598,-2.1353,-.1753;-2.0335,-2.1294,-1.5969;5.0156,.258,.152;4.1183,1.4018,-.816;4.2211,3.0771,1.0639;5.1343,1.9261,2.0304;5.8317,2.5835,.5546;-2.3697,2.4949,1.1129;-1.1055,2.8857,-1.1438; 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 1037.3552447337 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 4.372e-05 Time for diagonalization 0.096 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.068 sec Total time needed 0.166 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:-1.2114,.5083,-1.662;-3.025,-.1796,1.5628;-2.0051,-.3966,-.4722;1.0455,-1.0466,.6033;.4434,-2.2199,-.1655;2.3797,-.585,.0343;-.9901,-2.5712,.2416;2.9936,.5697,.8149;-2.0755,-1.8432,-.5435;4.2972,1.0809,.2148;4.9055,2.229,1.0074;-2.455,.3242,.6186;-2.112,1.7296,.3979;-1.4606,1.9441,-.7534;1.1711,-1.3381,1.6513;.3576,-.198,.6165;1.0839,-3.0929,-.0124;.4863,-2.018,-1.2423;2.2345,-.2809,-1.0082;3.0832,-1.4245,.0087;-1.1364,-2.3882,1.3086;-1.1689,-3.6393,.0908;3.1674,.2581,1.8505;2.2722,1.3926,.8679;-3.0598,-2.1353,-.1753;-2.0335,-2.1294,-1.5969;5.0156,.258,.152;4.1183,1.4018,-.816;4.2211,3.0771,1.0639;5.1343,1.9261,2.0304;5.8317,2.5835,.5546;-2.3697,2.4949,1.1129;-1.1055,2.8857,-1.1438; 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:-1.2114,.5083,-1.662;-3.025,-.1796,1.5628;-2.0051,-.3966,-.4722;1.0455,-1.0466,.6033;.4434,-2.2199,-.1655;2.3797,-.585,.0343;-.9901,-2.5712,.2416;2.9936,.5697,.8149;-2.0755,-1.8432,-.5435;4.2972,1.0809,.2148;4.9055,2.229,1.0074;-2.455,.3242,.6186;-2.112,1.7296,.3979;-1.4606,1.9441,-.7534;1.1711,-1.3381,1.6513;.3576,-.198,.6165;1.0839,-3.0929,-.0124;.4863,-2.018,-1.2423;2.2345,-.2809,-1.0082;3.0832,-1.4245,.0087;-1.1364,-2.3882,1.3086;-1.1689,-3.6393,.0908;3.1674,.2581,1.8505;2.2722,1.3926,.8679;-3.0598,-2.1353,-.1753;-2.0335,-2.1294,-1.5969;5.0156,.258,.152;4.1183,1.4018,-.816;4.2211,3.0771,1.0639;5.1343,1.9261,2.0304;5.8317,2.5835,.5546;-2.3697,2.4949,1.1129;-1.1055,2.8857,-1.1438; -958.84378007 1037.35524473 -1996.19902481 -3368.93767538 1372.73865057 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110.7685 110.9692 111.5222 111.5910 111.8265 111.8788 112.3334 112.4725 112.6897 112.8743 112.9416 113.0703 113.4251 113.6170 113.9738 114.1137 114.3209 114.4520 114.5427 114.6045 114.9578 115.1643 115.4807 115.6739 115.9257 116.0482 116.2063 116.4252 116.6611 117.0173 117.2826 117.4569 117.7340 117.9313 118.3900 118.5258 118.5743 119.0331 119.3312 119.5555 119.8335 120.3321 120.4083 120.5871 120.6861 120.7734 121.1326 121.4235 121.7316 121.8908 122.1239 122.2562 122.5116 122.7477 122.8432 123.2116 123.3388 123.8701 124.0336 124.4736 125.0255 125.2120 126.0207 126.2804 126.9255 127.1870 127.6941 127.8901 128.0858 128.3750 129.1222 129.4228 129.8942 130.1883 130.4847 130.5515 130.9683 131.4078 131.6289 132.0364 132.2540 132.4798 133.4277 133.6630 134.0023 134.4598 134.5710 134.8536 135.4218 135.7763 136.0981 136.1953 136.6466 136.9568 137.1064 137.5905 138.1022 138.4431 138.5050 138.6059 139.1781 139.3376 139.4494 139.8568 140.1171 140.5529 141.0703 141.1424 141.3171 141.5706 142.3515 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