Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 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 26 27 Cl Cl Cl Cl P O O O O C C C C C C C C C C H H H H H H H H H 1 1 1 1 2 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 356.8903609999999 AuxInfo=1/0/N:18,19,13,15,17,10,12,14,16,11,4,1,2,3,9,7,8,6,5/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,19.4/rA:28nClClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s1s10;s10;s2s13;s12;s3s14s15;s4s11;s7;s8;s13;s15;s17;s18;s18;s18;s19;s19;s19;/rC:-.2348,-.022,-2.9392;3.572,-.1623,1.9649;4.4068,-1.4831,-.7726;-2.7211,3.1476,-.6864;-1.9233,-.715,1.1278;-1.6621,.8614,.8326;-3.3752,-.651,1.7685;-2.192,-1.2507,-.3408;-.8884,-1.3948,1.9166;.4298,.604,-.3719;-.8617,1.2941,-.1824;.809,-.004,-1.5673;1.3045,.5255,.7084;2.5283,-.1066,.6062;2.0339,-.6413,-1.6829;2.8966,-.6908,-.6023;-1.2247,2.3472,-.903;-3.5351,-.3636,3.1551;-1.8765,-2.5918,-.7056;1.0229,.9701,1.6526;2.3165,-1.1082,-2.6153;-.581,2.7547,-1.668;-2.877,-.9766,3.7709;-4.5691,-.5849,3.4057;-3.3416,.6902,3.3599;-1.8893,-2.628,-1.7914;-2.6219,-3.2854,-.3153;-.8907,-2.8842,-.3452; 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 1040 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 184 Dim 770 ENuc 2287.9629402364 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 6.699e-06 Time for diagonalization 0.218 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.117 sec Total time needed 0.339 sec 17 17 17 17 15 8 8 8 8 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 356.8903609999999 AuxInfo=1/0/N:18,19,13,15,17,10,12,14,16,11,4,1,2,3,9,7,8,6,5/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,19.4/rA:28nClClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s1s10;s10;s2s13;s12;s3s14s15;s4s11;s7;s8;s13;s15;s17;s18;s18;s18;s19;s19;s19;/rC:-.2348,-.022,-2.9392;3.572,-.1623,1.9649;4.4068,-1.4831,-.7726;-2.7211,3.1476,-.6864;-1.9233,-.715,1.1278;-1.6621,.8614,.8326;-3.3752,-.651,1.7685;-2.192,-1.2507,-.3408;-.8884,-1.3948,1.9166;.4298,.604,-.3719;-.8617,1.2941,-.1824;.809,-.004,-1.5673;1.3045,.5255,.7084;2.5283,-.1066,.6062;2.0339,-.6413,-1.6829;2.8966,-.6908,-.6023;-1.2247,2.3472,-.903;-3.5351,-.3636,3.1551;-1.8765,-2.5918,-.7056;1.0229,.9701,1.6527;2.3165,-1.1082,-2.6153;-.581,2.7547,-1.668;-2.877,-.9766,3.7709;-4.5691,-.5849,3.4057;-3.3416,.6902,3.3599;-1.8893,-2.628,-1.7914;-2.6219,-3.2854,-.3153;-.8907,-2.8842,-.3452; 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 4 356.8903609999999 AuxInfo=1/0/N:18,19,13,15,17,10,12,14,16,11,4,1,2,3,9,7,8,6,5/E:(1,2)(16,17)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,15.1,19.4/rA:28nClClClClP4OOOO1C3C3C3C3C3C3C3C3CCHHHHHHHHH/rB:;;;;s5;s5;s5;s5;;s6s10;s1s10;s10;s2s13;s12;s3s14s15;s4s11;s7;s8;s13;s15;s17;s18;s18;s18;s19;s19;s19;/rC:-.2348,-.022,-2.9392;3.572,-.1623,1.9649;4.4068,-1.4831,-.7726;-2.7211,3.1476,-.6864;-1.9233,-.715,1.1278;-1.6621,.8614,.8326;-3.3752,-.651,1.7685;-2.192,-1.2507,-.3408;-.8884,-1.3948,1.9166;.4298,.604,-.3719;-.8617,1.2941,-.1824;.809,-.004,-1.5673;1.3045,.5255,.7084;2.5283,-.1066,.6062;2.0339,-.6413,-1.6829;2.8966,-.6908,-.6023;-1.2247,2.3472,-.903;-3.5351,-.3636,3.1551;-1.8765,-2.5918,-.7056;1.0229,.9701,1.6526;2.3165,-1.1082,-2.6153;-.581,2.7547,-1.668;-2.877,-.9766,3.7709;-4.5691,-.5849,3.4057;-3.3416,.6902,3.3599;-1.8893,-2.628,-1.7914;-2.6219,-3.2854,-.3153;-.8907,-2.8842,-.3452; -2869.73974874 2287.96294024 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68.4211 68.5768 69.3008 69.6969 69.8523 69.9368 70.1968 70.3096 71.3049 71.6058 71.9653 72.0985 72.5706 73.0781 73.7470 73.9913 75.2549 75.6230 75.6777 75.8165 76.6405 76.9436 77.4062 78.0237 78.1051 78.3171 78.3936 78.4563 78.8718 78.9763 79.2732 79.6125 80.0295 80.3966 80.5814 80.6949 80.8410 80.9619 81.0602 81.2538 81.3603 81.5601 81.7917 81.9511 82.1508 82.5067 82.6107 82.7554 82.8984 83.0068 83.3739 83.7732 83.8388 83.9147 84.3419 84.5124 84.5944 84.9376 85.1966 85.3322 85.4582 85.7125 86.2022 86.3564 86.4414 86.6394 87.0062 87.1775 87.6163 87.7472 88.4627 88.6764 88.7525 88.8932 89.4355 89.7331 89.9316 90.0595 90.3213 90.4251 90.8039 91.4957 91.6115 91.8209 92.0791 92.3510 92.6793 92.9007 93.0472 93.1299 93.4969 93.5648 93.7665 94.1296 94.3015 94.5896 94.6857 95.0209 95.2243 95.6865 96.2525 96.4360 96.6562 96.7657 96.9454 97.3091 97.4752 97.6918 97.8368 97.9429 98.1912 98.5714 98.9374 99.5527 99.7323 100.3095 100.4776 100.8253 101.1012 101.1438 101.3806 101.6111 101.8874 102.3145 102.8448 103.0465 103.4608 103.6193 104.2506 104.4173 104.5110 105.3422 105.7489 105.9676 106.2642 106.4397 106.6375 106.9322 107.2028 107.4856 107.6891 108.4876 108.6665 108.8430 109.1962 109.7392 110.4632 111.1615 111.4442 111.6509 111.7523 111.9839 112.2532 112.4505 112.7680 113.1274 113.1456 113.4151 113.8847 114.1872 114.4478 114.5812 115.0563 115.7317 116.1729 116.6705 116.8483 116.9291 117.2074 117.3723 117.4052 117.8757 118.0906 118.4485 118.7807 119.5078 120.2267 120.5218 121.2348 121.8816 122.7696 123.1897 123.6386 124.0851 124.4943 124.5191 125.1648 125.3942 125.8903 126.1505 126.2697 126.5454 126.9760 128.1731 129.5984 130.9698 131.6719 132.4315 132.6249 133.0126 133.3815 133.7104 134.2862 135.6821 135.7817 136.2327 136.4430 136.8479 137.1701 137.9534 138.1578 138.4522 138.7274 138.8429 139.0959 139.2695 140.0975 141.1393 141.3810 142.0366 142.3665 142.5931 143.6063 143.7105 143.8836 144.1902 145.0970 145.2308 145.9125 146.0416 146.1083 146.2744 146.5548 147.0810 147.3974 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