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 S P O O N C C H H H H H H H H 1 2 3 3 4 5 5 6 6 6 6 6 6 6 6 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.2276,-.4932,.7078;.3827,.5179,-.1573;1.3632,-.5525,-.8421;-.0271,1.5517,-1.1229;1.2183,.9,1.2429;-2.4976,-.1463,-.5463;1.7644,-1.7474,-.1963;.7125,1.463,1.9094;2.1583,1.2476,1.1121;-3.439,-.5018,-.1339;-2.2941,-.6731,-1.474;-2.5633,.9198,-.7396;2.3295,-1.5483,.7159;2.3981,-2.2881,-.896;.9041,-2.3709,.0562; 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 435 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 74 Dim 351 ENuc 518.9943527880 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 4.976e-04 Time for diagonalization 0.035 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.016 sec Total time needed 0.052 sec 16 15 8 8 7 6 6 1 1 1 1 1 1 1 1 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.2276,-.4932,.7078;.3827,.5179,-.1573;1.3632,-.5525,-.8421;-.0271,1.5517,-1.1229;1.2183,.9,1.2429;-2.4976,-.1463,-.5463;1.7644,-1.7474,-.1963;.7125,1.463,1.9094;2.1583,1.2476,1.1121;-3.439,-.5018,-.1339;-2.2941,-.6731,-1.474;-2.5633,.9198,-.7396;2.3295,-1.5483,.7159;2.3981,-2.2881,-.896;.9041,-2.3709,.0562; 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 4 133.06566099999998 AuxInfo=1/0/N:7,6,5,4,3,2,1/CRV:4.1,6.4/rA:15nSP4OO1NCCHHHHHHHH/rB:s1;s2;s2;s2;s1;s3;s5;s5;s6;s6;s6;s7;s7;s7;/rC:-1.2276,-.4932,.7078;.3827,.5179,-.1573;1.3632,-.5525,-.8421;-.0271,1.5517,-1.1229;1.2183,.9,1.2429;-2.4976,-.1463,-.5463;1.7644,-1.7474,-.1963;.7125,1.463,1.9094;2.1583,1.2476,1.1121;-3.439,-.5018,-.1339;-2.2941,-.6731,-1.474;-2.5633,.9198,-.7396;2.3295,-1.5483,.7159;2.3981,-2.2881,-.896;.9041,-2.3709,.0562; -1025.93114546 518.99435279 -1544.92549825 -2445.34677356 900.42127531 -2049.19074349 1023.25959803 2.00261082 36.999989087653 36.999989087653 73.999978175305 -62.574860301818 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 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 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168.4769 169.5511 173.1200 176.3704 176.5653 176.8183 177.4671 178.9200 181.4503 183.9922 184.7315 187.1417 187.5594 187.8882 188.6543 190.2019 190.7463 191.3116 191.8827 194.8175 198.7000 200.3552 212.6173 224.7902 236.7379 246.8516 255.1607 259.8852 457.5770 525.0977 638.8610 642.5490 886.8131 1194.1211 1198.9999 0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H -0.192437 0.735875 -0.319834 -0.513228 -0.335163 -0.242356 -0.112910 0.148047 0.143156 0.118269 0.121276 0.130879 0.100597 0.118272 0.099557 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 S P O O N C C H H H H H H H H 16.1924 14.2641 8.3198 8.5132 7.3352 6.2424 6.1129 0.8520 0.8568 0.8817 0.8787 0.8691 0.8994 0.8817 0.9004 16.0000 15.0000 8.0000 8.0000 7.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.1924 0.7359 -0.3198 -0.5132 -0.3352 -0.2424 -0.1129 0.1480 0.1432 0.1183 0.1213 0.1309 0.1006 0.1183 0.0996 2.2472 5.4894 2.0826 2.1171 3.0930 3.9262 3.8722 1.0386 1.0359 0.9992 1.0024 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