Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 S P O O O O O N C C C C C C C C H H H H H H H H H H 1 2 3 3 3 3 3 4 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-3.8378,-.0443,1.2005;-2.2054,-.1303,.2311;-.9028,-.081,1.1909;-1.873,-1.4369,-.6212;-1.9609,1.0166,-.8623;4.9234,-1.0139,-.7924;4.901,1.1238,-.6912;4.3828,.041,-.5705;.3814,-.058,.7182;1.0546,-1.2485,.4852;1.0136,1.1628,.5349;2.9946,.0063,-.1225;2.3703,-1.2173,.0625;2.3295,1.1986,.1143;-2.8215,-1.9427,-1.5561;-2.4908,2.3263,-.6958;.5533,-2.1929,.6417;.4831,2.0829,.7376;2.903,-2.1387,-.12;2.8298,2.1449,-.0276;-3.8079,-2.0403,-1.1001;-2.4694,-2.924,-1.8631;-2.8891,-1.2967,-2.4319;-2.0122,2.8501,.1337;-3.5655,2.2971,-.5159;-2.2876,2.8636,-1.6185; 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 898 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 136 Dim 658 ENuc 1400.0426081832 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 7.961e-06 Time for diagonalization 0.147 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.076 sec Total time needed 0.226 sec 16 15 8 8 8 8 8 7 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-3.8378,-.0443,1.2005;-2.2054,-.1303,.2311;-.9028,-.081,1.1909;-1.873,-1.4369,-.6212;-1.9609,1.0166,-.8623;4.9234,-1.0139,-.7924;4.901,1.1238,-.6912;4.3828,.041,-.5705;.3814,-.058,.7182;1.0546,-1.2485,.4852;1.0136,1.1628,.5349;2.9946,.0063,-.1225;2.3703,-1.2173,.0625;2.3295,1.1986,.1143;-2.8215,-1.9427,-1.5561;-2.4908,2.3263,-.6958;.5533,-2.1929,.6417;.4831,2.0829,.7376;2.903,-2.1387,-.12;2.8298,2.1449,-.0276;-3.8079,-2.0403,-1.1001;-2.4694,-2.924,-1.8631;-2.8891,-1.2967,-2.4319;-2.0122,2.8501,.1337;-3.5655,2.2971,-.5159;-2.2876,2.8636,-1.6185; 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 4 253.1280609999999 AuxInfo=1/0/N:15,16,13,14,10,11,12,9,8,6,7,4,5,3,2,1/E:(1,2)(3,4)(5,6)(10,11)(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.1,11.1,15.4,16.1/rA:26nS1P4OOOO1O1NC3C3C3C3C3C3CCHHHHHHHHHH/rB:s1;s2;s2;s2;;;s6s7;s3;s9;s9;s8;s10s12;s11s12;s4;s5;s10;s11;s13;s14;s15;s15;s15;s16;s16;s16;/rC:-3.8378,-.0443,1.2005;-2.2054,-.1303,.2311;-.9028,-.081,1.1909;-1.873,-1.4369,-.6212;-1.9609,1.0166,-.8623;4.9234,-1.0139,-.7924;4.901,1.1238,-.6912;4.3828,.041,-.5705;.3814,-.058,.7182;1.0546,-1.2485,.4852;1.0136,1.1628,.5349;2.9946,.0063,-.1225;2.3703,-1.2173,.0625;2.3295,1.1986,.1143;-2.8215,-1.9427,-1.5561;-2.4908,2.3263,-.6958;.5533,-2.1929,.6417;.4831,2.0829,.7376;2.903,-2.1387,-.12;2.8298,2.1449,-.0276;-3.8079,-2.0403,-1.1001;-2.4694,-2.924,-1.8631;-2.8891,-1.2967,-2.4319;-2.0122,2.8501,.1337;-3.5655,2.2971,-.5159;-2.2876,2.8636,-1.6185; -1481.38480437 1400.04260818 -2881.42741255 -4818.20181248 1936.77439993 -2958.45513694 1477.07033257 2.00292097 67.999959887121 67.999959887121 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156.9791 159.5050 160.3196 161.1213 161.8402 162.1239 162.3138 163.1640 163.6928 166.5134 166.6588 167.2893 168.2828 171.1821 171.3960 171.5990 171.9989 172.4281 173.8464 175.2644 176.1005 177.4882 178.1759 178.2575 178.7065 179.8586 180.5753 182.2079 183.6386 183.9204 184.1001 185.9759 186.0904 186.7732 186.8515 188.4533 189.0437 189.4976 189.6265 190.3796 190.6333 191.1763 191.5405 192.2736 194.9604 195.4604 197.1344 197.3020 197.4365 199.1722 199.9680 201.6857 203.1242 205.8117 207.1061 208.8226 216.8775 229.4452 230.2183 246.4143 246.4983 259.0610 441.8734 524.9579 619.0352 630.1922 632.7253 634.5816 636.6075 642.1417 642.4312 655.5924 891.1510 1199.9837 1200.5853 1203.0906 1204.0844 1207.0686 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 S P O O O O O N C C C C C C C C H H H H H H H H H H -0.346496 0.670491 -0.317769 -0.308249 -0.318425 -0.333807 -0.335127 0.493056 0.222043 -0.093273 -0.102706 -0.009825 -0.110645 -0.124607 -0.121437 -0.118877 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