Orca 5.0.2 RELEASE 1 2 3 4 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 5s3p2d1f 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl Cl O O N C C C C C C 1 1 1 1 1 2 2 3 4 4 4 4 4 4 295.33469999999994 AuxInfo=1/0/N:14,12,13,11,10,9,5,3,4,2,1,8,6,7/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:14nClClClClClO1O1NC3C3C3C3C3C3/rB:;;;;;;s6s7;s8;s1s9;s2s9;s3s11;s4s10;s5s12s13;/rC:-1.4468,2.6662,.081;-1.4457,-2.6668,-.0805;1.6745,-2.6849,-.0819;1.6734,2.6856,.0823;3.2222,.0007,-.0003;-3.2262,.0483,-1.0765;-3.2269,-.0496,1.0754;-2.6966,-.0005,-.0004;-1.2343,-.0002,0;-.5646,1.2071,.0357;-.5641,-1.2073,-.0355;.8271,-1.2091,-.0362;.8265,1.2094,.0364;1.5189,.0003,0; 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 696 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 144 Dim 489 ENuc 1505.6456129734 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 6.909e-06 Time for diagonalization 0.072 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.035 sec Total time needed 0.108 sec 17 17 17 17 17 8 8 7 6 6 6 6 6 6 295.33469999999994 AuxInfo=1/0/N:14,12,13,11,10,9,5,3,4,2,1,8,6,7/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:14nClClClClClO1O1NC3C3C3C3C3C3/rB:;;;;;;s6s7;s8;s1s9;s2s9;s3s11;s4s10;s5s12s13;/rC:-1.4468,2.6662,.081;-1.4457,-2.6668,-.0805;1.6745,-2.6849,-.0819;1.6734,2.6856,.0823;3.2222,.0007,-.0003;-3.2262,.0483,-1.0765;-3.2269,-.0496,1.0754;-2.6966,-.0005,-.0004;-1.2343,-.0002,0;-.5646,1.2071,.0357;-.5641,-1.2073,-.0355;.8271,-1.2091,-.0362;.8265,1.2094,.0364;1.5189,.0003,0; 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 4 295.33469999999994 AuxInfo=1/0/N:14,12,13,11,10,9,5,3,4,2,1,8,6,7/E:(2,3)(4,5)(8,9)(10,11)(13,14)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,13.1,14.1/rA:14nClClClClClO1O1NC3C3C3C3C3C3/rB:;;;;;;s6s7;s8;s1s9;s2s9;s3s11;s4s10;s5s12s13;/rC:-1.4468,2.6662,.081;-1.4457,-2.6668,-.0805;1.6745,-2.6849,-.0819;1.6734,2.6856,.0823;3.2222,.0007,-.0003;-3.2262,.0483,-1.0765;-3.2269,-.0496,1.0754;-2.6966,-.0005,-.0004;-1.2343,-.0002,0;-.5646,1.2071,.0357;-.5641,-1.2073,-.0355;.8271,-1.2091,-.0362;.8265,1.2094,.0364;1.5189,.0003,0; -2734.80818420 1505.64561297 -4240.45379717 -6765.42618279 2524.97238561 -5464.92604033 2730.11785613 2.00171799 72.000012190683 72.000012190683 144.000024381367 -144.711548602212 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 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13.1296 13.8158 13.9973 14.2242 14.2505 14.4025 14.7877 14.8197 15.0620 15.2324 15.9255 16.2817 16.5201 16.6539 16.8497 17.4108 17.4868 17.5064 17.8215 17.8378 18.0186 18.1529 18.2085 19.3618 19.4441 19.4646 19.7926 19.9618 20.1890 20.2508 20.5993 20.7177 20.7674 21.5404 21.7972 21.8889 22.0030 22.2185 22.5473 22.9641 23.8717 23.9103 24.3388 24.8030 25.1589 25.4511 25.6693 26.1410 27.3751 27.4240 27.8730 28.5753 28.8408 29.4498 30.1740 30.5467 30.5593 30.7971 31.0983 31.1083 31.3689 31.9118 33.0178 33.5389 34.1426 35.3279 35.7669 35.9719 36.1948 36.5419 36.7202 36.7667 37.7371 37.9462 38.9523 40.2660 40.3138 41.8416 42.1290 42.1521 42.3846 42.4898 42.8529 44.4996 44.6508 44.8182 45.8279 46.6242 46.8593 46.9515 47.8365 48.0314 48.3584 48.9080 49.0882 49.5513 49.8330 49.8483 49.9911 50.3042 50.3342 50.4794 50.5956 50.7182 50.7541 51.0602 51.0942 51.5564 51.6063 51.7446 51.9137 51.9693 52.0268 52.2129 52.4288 52.5574 52.8495 53.1290 53.6481 54.1504 54.2669 55.2110 55.5993 55.6790 56.2301 56.3742 56.8058 57.8920 57.9245 58.1571 58.2941 58.3347 58.5155 58.5905 58.5964 58.7164 58.8318 59.0993 59.1742 59.3279 59.5211 59.7456 59.7883 59.9129 60.0464 60.3696 60.6703 60.8845 60.9011 61.0440 61.6527 61.8401 62.0692 62.1219 62.1731 62.6502 62.7120 62.8066 63.1273 63.2735 63.4413 63.9825 64.0595 64.2248 64.3395 64.3700 64.5722 64.7190 64.8189 65.2251 66.8654 66.9340 66.9440 67.1342 67.3991 67.6071 68.4592 69.2330 69.5211 71.7227 72.1375 73.3568 73.8819 75.1140 75.6351 75.7228 76.2805 76.8395 77.2720 77.9403 78.7680 79.1212 79.3179 80.4647 80.4817 80.4857 80.9663 81.5888 81.7160 81.9450 82.8723 82.9118 82.9153 83.4257 84.0620 84.1038 84.4274 84.8115 86.6796 87.4216 88.0686 88.3695 88.7297 89.1950 89.3090 89.6762 89.9048 89.9140 90.1422 90.1662 91.0540 91.7097 91.9574 93.2212 93.6379 93.7425 94.4804 95.0573 95.0718 95.9700 96.2763 96.3769 97.0126 97.1465 97.2912 97.6346 98.8849 99.9421 100.0420 102.1177 102.6996 102.8036 104.4775 105.5216 106.2154 106.3125 107.4564 108.1097 108.1358 110.3363 110.3819 112.9265 113.2568 113.6372 114.5537 114.8452 115.1025 115.6027 116.0012 116.2466 116.3699 117.0513 118.0215 118.8031 119.6075 120.8493 124.6386 125.8441 126.0077 126.0632 126.5065 127.4995 127.5339 128.0513 131.5552 131.8509 132.4623 133.0634 133.1556 135.4694 137.5159 139.5878 140.0832 141.0541 141.6877 142.6964 144.1746 144.6400 144.7399 145.7678 148.0604 151.6260 151.9656 154.4879 155.0883 155.6935 158.7588 160.3292 165.9661 171.8328 175.1982 175.6265 176.1195 176.4292 180.5208 183.5698 189.7117 189.7587 191.5330 196.2099 196.6497 201.2971 204.2300 205.0419 219.8901 220.6561 220.7292 220.7805 221.2447 221.3532 222.0236 222.1801 222.1819 222.5832 222.9216 223.1942 223.2874 224.1084 224.1130 224.7329 226.3022 226.7593 226.8991 227.2730 227.3913 228.6922 229.2580 229.5240 232.5623 293.2930 293.8389 294.1781 294.5009 294.9147 295.9359 296.6409 296.8401 297.1176 299.1358 308.2859 311.2988 312.4555 313.2502 315.0243 596.8781 620.4977 620.7823 621.9654 625.2907 635.1707 701.0316 712.0382 716.0396 718.8988 734.3181 890.0543 1199.7501 1203.2217 -0.0000000 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl Cl O O N C C C C C C 0.015169 0.015165 0.002660 0.002650 0.004669 -0.268634 -0.268625 0.389439 0.190900 -0.106681 -0.106711 0.091954 0.092080 -0.054036 0 1 2 3 4 5 6 7 8 9 10 11 12 13 Cl Cl Cl Cl Cl O O N C C C C C C 16.9848 16.9848 16.9973 16.9973 16.9953 8.2686 8.2686 6.6106 5.8091 6.1067 6.1067 5.9080 5.9079 6.0540 17.0000 17.0000 17.0000 17.0000 17.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 0.0152 0.0152 0.0027 0.0027 0.0047 -0.2686 -0.2686 0.3894 0.1909 -0.1067 -0.1067 0.0920 0.0921 -0.0540 1.3504 1.3504 1.3367 1.3367 1.3398 1.9486 1.9486 4.2596 3.6897 4.1360 4.1361 3.9573 3.9571 4.0818 1.3504 1.3504 1.3367 1.3367 1.3398 1.9486 1.9486 4.2596 3.6897 4.1360 4.1361 3.9573 3.9571 4.0818 -0.0000 -0.0000 -0.0000 -0.0000 0.0000 0.0000 0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 -0.0000 1.2670 1.2670 1.2556 1.2555 1.2739 0.2264 1.6334 1.6334 0.9387 1.3068 1.3068 1.3507 1.3507 1.3288 1.3288 0 9 1 10 2 11 3 12 4 13 5 6 5 7 6 7 7 8 8 9 8 10 9 12 10 11 11 13 12 13 -0.007398489 -2734.815582685804 -5.06698 6.10496 1.03798 -0.00105 0.00129 0.00025 -0.00072 0.00102 0.00030 1.03798 2.63833