Orca 5.0.2 RELEASE 1 2 3 11s6p2d1f 11s6p2d1f 5s2p1d 5s3p2d1f 5s3p2d1f 3s2p1d 0 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 O O O O O O C C C C H H H H H H 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 144.0392 AuxInfo=1/0/N:7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:3.3,4.3,8.1,10.1/rA:16nOOOOO1O1CCC3C3HHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s7;s8;s1;s2;s3;s4;/rC:-.6242,1.3616,.7502;.6242,-1.3618,.7499;-1.969,-1.3091,-1.1823;1.9693,1.3093,-1.1818;-2.5849,-.4664,.7954;2.5849,.4661,.7958;-.6411,.429,-.2803;.6412,-.429,-.2804;-1.8426,-.489,-.1462;1.8422,.4895,-.1456;-.7114,.9543,-1.2402;.7115,-.954,-1.2404;-1.197,1.0434,1.4582;1.1968,-1.0436,1.4582;-2.7152,-1.903,-1.0242;2.7157,1.9028,-1.0238; 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 556 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 78 Dim 394 ENuc 580.9414316652 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 9.647e-05 Time for diagonalization 0.039 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.030 sec Total time needed 0.070 sec 8 8 8 8 8 8 6 6 6 6 1 1 1 1 1 1 144.0392 AuxInfo=1/0/N:7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:3.3,4.3,8.1,10.1/rA:16nOOOOO1O1CCC3C3HHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s7;s8;s1;s2;s3;s4;/rC:-.6242,1.3616,.7502;.6242,-1.3618,.7499;-1.969,-1.3091,-1.1823;1.9693,1.3093,-1.1818;-2.5849,-.4664,.7954;2.5849,.4661,.7958;-.6411,.429,-.2803;.6412,-.429,-.2804;-1.8426,-.489,-.1462;1.8422,.4895,-.1456;-.7114,.9543,-1.2402;.7115,-.954,-1.2404;-1.197,1.0434,1.4582;1.1968,-1.0436,1.4582;-2.7152,-1.903,-1.0242;2.7157,1.9028,-1.0238; 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 4 144.0392 AuxInfo=1/0/N:7,8,9,10,1,2,3,5,4,6/E:(1,2)(3,4)(5,6)(7,9)(8,10)/CRV:3.3,4.3,8.1,10.1/rA:16nOOOOO1O1CCC3C3HHHHHH/rB:;;;;;s1;s2s7;s3s5s7;s4s6s8;s7;s8;s1;s2;s3;s4;/rC:-.6242,1.3616,.7502;.6242,-1.3618,.7499;-1.969,-1.3091,-1.1823;1.9693,1.3093,-1.1818;-2.5849,-.4664,.7954;2.5849,.4661,.7958;-.6411,.429,-.2803;.6412,-.429,-.2804;-1.8426,-.489,-.1462;1.8422,.4895,-.1456;-.7114,.9543,-1.2402;.7115,-.954,-1.2404;-1.197,1.0434,1.4582;1.1968,-1.0436,1.4582;-2.7152,-1.903,-1.0242;2.7157,1.9028,-1.0238; -607.50477311 580.94143167 -1188.44620478 -1986.18006831 797.73386354 -1212.79295696 605.28818385 2.00366204 39.000049295079 39.000049295079 78.000098590158 -52.888218925845 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 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39.6800 39.8913 40.3500 41.7741 42.0778 42.1339 43.1350 43.5007 43.9712 44.0220 44.1234 44.4619 45.1520 45.6435 46.9286 47.7812 49.3383 49.4116 51.0666 51.3729 51.9410 52.8070 52.9196 53.3940 53.8004 54.3041 54.6815 55.4668 55.7312 56.0125 56.2269 56.6684 57.8696 58.1729 58.5944 58.8339 59.6433 59.8927 60.0592 61.0481 61.7121 61.9468 62.5784 63.1317 63.9691 64.1105 65.4263 66.0484 67.0283 67.5277 68.6821 69.0245 70.5481 71.4941 71.7043 72.9634 73.8619 74.1586 74.5378 74.8116 75.0369 76.0623 77.0224 77.0319 77.7226 78.0403 79.5965 79.7537 80.3494 80.5600 81.7512 81.8154 82.1528 82.7018 83.1595 84.1663 84.3526 85.1028 85.4293 85.4298 86.1023 86.6871 87.1876 87.4515 87.7659 88.2758 88.9883 89.0788 89.6756 89.7729 90.3197 90.7305 90.7890 91.2471 91.4308 91.6592 92.3219 92.6124 93.0913 93.6080 94.0122 94.3018 95.5162 95.6732 96.3376 96.7170 97.1337 97.5408 97.7097 98.6190 98.6896 99.1834 100.2470 100.4741 100.5159 100.7956 101.2997 101.9495 102.8314 103.2548 103.7711 103.8414 104.6087 105.2674 105.8411 106.1281 107.1813 107.5137 107.7719 108.6095 108.8112 109.3847 110.6799 110.9030 111.7015 112.0760 112.6593 113.5098 113.6322 113.6519 114.3783 114.5817 115.1780 116.1034 116.1600 117.4436 118.1945 118.6832 119.2123 120.4320 121.6842 121.9201 122.4522 123.2955 123.6677 123.8410 126.4938 127.2647 127.7662 128.1672 129.1338 130.4155 132.4705 133.3070 133.4317 135.7945 135.9495 136.1110 136.4258 136.5761 137.7552 137.9057 138.8118 139.2225 139.5982 141.6502 142.6375 142.8772 143.7411 145.1520 145.5796 149.4491 149.7167 151.1209 152.2745 152.6160 153.3331 153.3809 153.5063 154.3478 156.0135 156.0408 157.0633 157.5125 159.0279 163.2607 164.5806 165.1264 165.4341 166.0602 166.2381 168.6792 168.9150 170.8545 171.0393 174.7970 174.8702 175.7616 175.9376 178.0749 178.3308 178.4202 178.7616 179.7519 180.2761 180.5962 181.2533 181.3774 181.5384 183.4830 183.7960 184.5326 184.6587 185.4028 185.4270 186.0327 186.1218 186.2667 187.3573 188.7633 188.9361 189.1658 189.3355 191.4415 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