Orca 5.0.3 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 S P O O O N C C C C H H H H H H H H H H 1 2 3 3 3 4 5 5 5 5 6 6 6 6 6 6 6 6 6 6 173.08646099999993 AuxInfo=1/0/N:8,10,9,7,6,5,4,3,2,1/CRV:4.3,6.1,7.1,9.4/rA:20nSP4OO1O1NC3CCCHHHHHHHHHH/rB:s1;s2;s2;;s2;s5s6;s7;s1;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:.4415,1.8061,-.4423;.6691,-.0457,.4609;1.4178,-.8679,-.6867;1.2802,-.0443,1.8048;-1.4967,-.3259,-1.559;-.8827,-.7448,.5636;-1.793,-.7463,-.4689;-3.1536,-1.2891,-.1113;1.4992,2.7729,.6824;1.6707,-2.2555,-.5054;-1.1833,-1.0024,1.4921;-3.7626,-1.3808,-1.0058;-3.6584,-.614,.5823;-3.0824,-2.2639,.3724;1.3902,3.8078,.3647;2.5428,2.4852,.5944;1.179,2.6785,1.7152;.7417,-2.8265,-.4499;2.2594,-2.4415,.394;2.2321,-2.5895,-1.3741; 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 604 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 96 Dim 472 ENuc 811.6979292335 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 2.592e-04 Time for diagonalization 0.133 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.184 sec Total time needed 0.321 sec 16 15 8 8 8 7 6 6 6 6 1 1 1 1 1 1 1 1 1 1 173.08646099999993 AuxInfo=1/0/N:8,10,9,7,6,5,4,3,2,1/CRV:4.3,6.1,7.1,9.4/rA:20nSP4OO1O1NC3CCCHHHHHHHHHH/rB:s1;s2;s2;;s2;s5s6;s7;s1;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:.4415,1.8061,-.4423;.6691,-.0457,.4609;1.4178,-.8679,-.6867;1.2802,-.0443,1.8048;-1.4967,-.3259,-1.559;-.8827,-.7448,.5636;-1.793,-.7463,-.4689;-3.1536,-1.2891,-.1113;1.4992,2.7729,.6824;1.6707,-2.2555,-.5054;-1.1833,-1.0024,1.4921;-3.7626,-1.3808,-1.0058;-3.6584,-.614,.5823;-3.0824,-2.2639,.3724;1.3902,3.8078,.3647;2.5428,2.4852,.5944;1.179,2.6785,1.7152;.7417,-2.8265,-.4499;2.2594,-2.4415,.394;2.2321,-2.5895,-1.3741; 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 4 173.08646099999993 AuxInfo=1/0/N:8,10,9,7,6,5,4,3,2,1/CRV:4.3,6.1,7.1,9.4/rA:20nSP4OO1O1NC3CCCHHHHHHHHHH/rB:s1;s2;s2;;s2;s5s6;s7;s1;s3;s6;s8;s8;s8;s9;s9;s9;s10;s10;s10;/rC:.4415,1.8061,-.4423;.6691,-.0457,.4609;1.4178,-.8679,-.6867;1.2802,-.0443,1.8048;-1.4967,-.3259,-1.559;-.8827,-.7448,.5636;-1.793,-.7463,-.4689;-3.1536,-1.2891,-.1113;1.4992,2.7729,.6824;1.6707,-2.2555,-.5054;-1.1833,-1.0024,1.4921;-3.7626,-1.3808,-1.0058;-3.6584,-.614,.5823;-3.0824,-2.2639,.3724;1.3902,3.8078,.3647;2.5428,2.4852,.5944;1.179,2.6785,1.7152;.7417,-2.8265,-.4499;2.2594,-2.4415,.394;2.2321,-2.5895,-1.3741; -1178.60217156 811.69792923 -1990.30010079 -3235.96000046 1245.65989967 -2353.93680874 1175.33463718 2.00278009 48.000026566639 48.000026566639 96.000053133278 -76.609516442177 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 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 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140.5945 140.8086 141.3546 141.4771 142.2530 142.3353 142.4021 142.7481 143.4121 143.7048 143.8574 144.0771 144.4934 144.7612 145.0501 145.4660 145.8850 146.1631 146.7768 147.2846 147.3718 147.6040 147.8157 148.1858 148.5650 148.8182 149.0779 149.8518 151.4369 152.1704 153.1959 153.2799 153.6945 154.3029 154.8684 154.9340 155.3463 156.0634 156.4199 159.0617 159.3991 161.5881 163.2906 164.0606 164.4644 166.0488 168.1224 170.5538 172.3279 172.9247 175.9724 176.2821 177.0051 177.2921 177.4831 178.7310 180.6515 182.8263 184.2156 186.6412 187.0400 187.4142 188.1208 188.4932 188.5689 188.8095 190.6361 191.1379 191.9531 192.2128 194.7721 196.3525 197.5546 197.9862 199.6254 213.9077 225.0916 237.1401 246.4611 256.2892 260.3901 458.1326 526.4359 638.5236 639.1219 642.4787 644.2772 890.8493 1194.2336 1197.9428 1200.5142 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 S P O O O N C C C C H H H H H H H H H H -0.118923 0.732899 -0.289567 -0.527529 -0.359121 -0.276746 0.308962 -0.263081 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