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:-2.268,-.663,1.9811;-2.2602,.0839,.2336;-1.0598,1.1123,-.1506;-2.1232,-.9401,-.9936;-3.5192,.9983,-.086;4.8892,-.3525,.9387;4.8342,-.5718,-1.1899;4.3229,-.323,-.1257;.2526,.7269,-.1291;.8835,.4289,-1.3283;.9424,.6744,1.0736;2.909,.0408,-.1268;2.2234,.0893,-1.3305;2.2819,.33,1.0747;-2.5609,-2.2921,-.8919;-3.668,1.7238,-1.3036;.3281,.472,-2.2547;.4348,.9043,1.9996;2.7252,-.1386,-2.2592;2.8293,.287,2.0045;-2.1993,-2.8031,-1.7805;-3.6489,-2.3549,-.8597;-2.1524,-2.7718,-.0028;-2.9847,2.5716,-1.3406;-4.6908,2.0913,-1.3206;-3.5058,1.0905,-2.1768; 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 1402.0688352151 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 7.948e-06 Time for diagonalization 0.149 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 0.227 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:-2.268,-.663,1.9811;-2.2602,.0839,.2336;-1.0598,1.1123,-.1506;-2.1232,-.9401,-.9936;-3.5192,.9983,-.086;4.8892,-.3525,.9387;4.8342,-.5718,-1.1899;4.3229,-.323,-.1257;.2526,.7269,-.1291;.8835,.4289,-1.3283;.9424,.6744,1.0736;2.909,.0408,-.1268;2.2234,.0893,-1.3305;2.2819,.33,1.0747;-2.5609,-2.2921,-.8919;-3.668,1.7238,-1.3037;.3281,.472,-2.2547;.4348,.9043,1.9996;2.7252,-.1386,-2.2592;2.8293,.287,2.0045;-2.1993,-2.8031,-1.7805;-3.6489,-2.3549,-.8597;-2.1524,-2.7718,-.0028;-2.9847,2.5716,-1.3406;-4.6908,2.0913,-1.3206;-3.5058,1.0905,-2.1768; 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:-2.268,-.663,1.9811;-2.2602,.0839,.2336;-1.0598,1.1123,-.1506;-2.1232,-.9401,-.9936;-3.5192,.9983,-.086;4.8892,-.3525,.9387;4.8342,-.5718,-1.1899;4.3229,-.323,-.1257;.2526,.7269,-.1291;.8835,.4289,-1.3283;.9424,.6744,1.0736;2.909,.0408,-.1268;2.2234,.0893,-1.3305;2.2819,.33,1.0747;-2.5609,-2.2921,-.8919;-3.668,1.7238,-1.3036;.3281,.472,-2.2547;.4348,.9043,1.9996;2.7252,-.1386,-2.2592;2.8293,.287,2.0045;-2.1993,-2.8031,-1.7805;-3.6489,-2.3549,-.8597;-2.1524,-2.7718,-.0028;-2.9847,2.5716,-1.3406;-4.6908,2.0913,-1.3206;-3.5058,1.0905,-2.1768; -1481.38496407 1402.06883522 -2883.45379928 -4822.42427344 1938.97047416 -2958.44855019 1477.06358612 2.00292565 67.999984120646 67.999984120646 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157.0575 159.3679 160.5974 161.1268 161.4516 161.7362 162.5591 163.3976 164.1282 166.5881 166.6845 167.1297 167.5155 170.7978 171.6382 171.8837 172.1610 172.4693 173.8798 175.8443 176.1294 177.4043 177.5989 178.3152 178.7498 180.0838 180.9854 181.4519 182.3530 184.0376 184.9020 185.4517 186.4159 186.6894 187.1700 188.7904 188.9480 189.5449 189.7362 190.4242 190.7586 191.3362 191.9130 192.3209 194.5641 195.9239 196.4813 197.3043 198.1130 198.3851 200.2109 201.7315 203.2152 205.8683 207.1531 208.8818 216.4764 227.7437 231.7417 246.6722 246.7779 259.3569 441.8511 525.1960 619.1009 630.3094 632.7572 634.5898 636.5341 642.0947 642.1761 655.6335 891.1656 1199.1110 1201.8747 1203.1614 1204.1356 1207.2987 -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 -0.348110 0.693110 -0.346517 -0.327765 -0.297320 -0.333263 -0.335957 0.493035 0.228510 -0.115017 -0.101690 -0.011236 -0.108766 -0.113415 -0.115394 -0.130596 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