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:-1.9539,.6397,-1.6959;-2.2545,.0297,2.0048;-1.9513,-.2322,-.2458;2.2738,-1.7337,-.3722;.8361,-1.4056,-.7685;2.7111,-1.1884,.9873;-.2037,-1.9413,.2062;2.5345,.3187,1.1672;-1.6409,-1.649,-.2037;3.2287,1.1837,.1177;4.7349,.9721,.0411;-2.2283,.5065,.8896;-2.4672,1.8894,.477;-2.3528,2.0772,-.8448;2.9439,-1.3568,-1.1506;2.4072,-2.8202,-.3714;.6444,-1.8199,-1.7643;.7239,-.3229,-.8734;3.759,-1.458,1.1465;2.1617,-1.6978,1.7837;-.0455,-1.5371,1.208;-.0984,-3.0276,.2949;2.9111,.593,2.1575;1.4687,.5663,1.1837;-2.3321,-2.11,.5032;-1.8585,-2.0755,-1.1859;2.7858,1.0072,-.8672;3.0251,2.2336,.3452;4.9897,-.039,-.2803;5.1951,1.6608,-.6679;5.2071,1.1356,1.0118;-2.7108,2.6598,1.1916;-2.4792,2.9983,-1.3936; 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 1042.7998320581 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 5.017e-05 Time for diagonalization 0.090 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.063 sec Total time needed 0.155 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:-1.9539,.6397,-1.6959;-2.2545,.0297,2.0048;-1.9513,-.2322,-.2458;2.2738,-1.7337,-.3722;.8361,-1.4056,-.7685;2.7111,-1.1884,.9873;-.2037,-1.9413,.2062;2.5345,.3187,1.1672;-1.6409,-1.649,-.2037;3.2287,1.1837,.1177;4.7349,.9721,.0411;-2.2283,.5065,.8896;-2.4672,1.8894,.477;-2.3528,2.0772,-.8448;2.9439,-1.3568,-1.1506;2.4072,-2.8202,-.3714;.6444,-1.8199,-1.7643;.7239,-.3229,-.8734;3.759,-1.458,1.1465;2.1617,-1.6978,1.7837;-.0455,-1.5371,1.208;-.0984,-3.0276,.2949;2.9111,.593,2.1575;1.4687,.5663,1.1837;-2.3321,-2.11,.5032;-1.8585,-2.0755,-1.1859;2.7858,1.0072,-.8672;3.0251,2.2336,.3452;4.9897,-.039,-.2803;5.1951,1.6608,-.6679;5.2071,1.1356,1.0118;-2.7108,2.6598,1.1916;-2.4792,2.9983,-1.3936; 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:-1.9539,.6397,-1.6959;-2.2545,.0297,2.0048;-1.9513,-.2322,-.2458;2.2738,-1.7337,-.3722;.8361,-1.4056,-.7685;2.7111,-1.1884,.9873;-.2037,-1.9413,.2062;2.5345,.3187,1.1672;-1.6409,-1.649,-.2037;3.2287,1.1837,.1177;4.7349,.9721,.0411;-2.2283,.5065,.8896;-2.4672,1.8894,.477;-2.3528,2.0772,-.8448;2.9439,-1.3568,-1.1506;2.4072,-2.8202,-.3714;.6444,-1.8199,-1.7643;.7239,-.3229,-.8734;3.759,-1.458,1.1465;2.1617,-1.6978,1.7837;-.0455,-1.5371,1.208;-.0984,-3.0276,.2949;2.9111,.593,2.1575;1.4687,.5663,1.1837;-2.3321,-2.11,.5032;-1.8585,-2.0755,-1.1859;2.7858,1.0072,-.8672;3.0251,2.2336,.3452;4.9897,-.039,-.2803;5.1951,1.6608,-.6679;5.2071,1.1356,1.0118;-2.7108,2.6598,1.1916;-2.4792,2.9983,-1.3936; -958.84298775 1042.79983206 -2001.64281981 -3379.92678141 1378.28396160 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110.7696 111.2361 111.2412 111.5333 111.7405 112.0516 112.4313 112.5112 112.9841 112.9976 113.0384 113.3258 113.4674 113.8135 113.9045 114.0689 114.5014 114.7268 114.9864 115.1498 115.2261 115.5676 115.8007 115.9117 116.2159 116.5802 116.9590 117.2069 117.3864 117.4369 117.6629 117.9261 118.3746 118.8617 118.9865 119.1406 119.4030 119.6776 119.8964 120.1615 120.3416 120.4992 120.9961 121.2366 121.3433 121.6941 121.9089 122.1841 122.4777 122.5372 122.6579 122.7423 123.2282 123.3602 123.6195 123.8607 124.1664 124.3749 124.6458 124.9953 125.7025 126.0977 126.5064 126.7361 127.0805 127.5593 128.2283 128.6018 129.0479 129.3375 129.5116 129.7350 129.9084 130.2352 130.2991 130.6193 130.9165 131.0599 131.8011 132.2793 132.6521 132.7501 133.2659 133.8498 134.0472 134.4741 134.9367 135.0515 135.3400 135.5185 135.8829 136.3895 136.4827 136.7144 137.0123 137.3311 137.7077 137.9354 138.2843 138.5013 139.0191 139.2230 139.4461 139.9164 140.0015 140.4439 140.8094 141.0312 141.2962 141.8486 141.8677 142.4872 142.8303 143.4715 144.1769 144.9785 145.7167 146.0112 146.1935 146.2719 146.6576 147.3438 147.4074 147.6649 148.5040 148.8613 149.0089 149.3835 149.5618 149.7754 150.3302 150.6171 150.8670 151.2529 151.6719 152.1922 152.5656 152.8989 153.3271 153.4323 153.6425 153.8917 154.1154 154.3669 154.6156 154.9657 155.1179 155.3205 155.4580 155.7653 156.1068 156.6866 157.0358 157.8474 158.1124 158.6370 158.8695 159.4374 159.5173 159.6765 160.0373 160.4539 160.8707 161.1104 161.2425 161.6933 162.4284 165.1029 167.7675 172.1972 177.6818 178.4287 183.1058 186.5211 187.0840 189.3744 189.6703 190.1146 193.5626 196.7519 198.4125 206.8537 244.7359 259.6923 260.5273 552.3530 617.5026 637.1282 637.7251 639.3878 640.0731 641.1043 642.8557 643.5489 643.8711 644.5257 647.4530 895.4428 1200.4632 -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 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 0.098369 -0.411866 -0.075364 -0.151739 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