Orca 5.0.2 RELEASE 1 2 3 4 5 6 7 14s9p3d1f 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 5s5p3d1f 5s3p2d1f 5s3p2d1f 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 28 Cl Cl S S F O O N N C C C C C C C C C H H H H H H H H H H H 1 1 2 2 3 4 4 5 5 6 6 6 6 6 6 6 6 6 7 7 7 7 7 7 7 7 7 7 7 322.14290319999986 AuxInfo=1/0/N:11,12,17,15,16,13,14,10,18,1,2,5,9,8,6,7,4,3/E:(1,2)(4,5)(6,7)(10,11)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1/rA:29nClClSSFO1O1NNC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s3;s3s4;s3;s8;s9;s9;s10;s10;s13;s14;s15s16;s1s2s4s5;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:1.7561,-1.0035,-1.8698;3.7277,-.5916,.2229;-1.3021,1.3694,.5556;1.0238,-.2706,.9203;2.3169,1.2125,-.8376;-1.3395,1.4835,1.9944;-2.51,1.3191,-.2297;-.465,-.0753,.1437;-.2631,2.4849,-.0238;-1.2897,-1.2344,-.0284;.2885,3.5026,.8496;-.3288,2.774,-1.4431;-1.7323,-1.553,-1.3022;-1.6574,-2.0147,1.0592;-2.5384,-2.6641,-1.4903;-2.4535,-3.1314,.8642;-2.897,-3.456,-.4095;2.1829,-.0653,-.45;-.349,4.3876,.9153;1.2582,3.8001,.4526;.4435,3.1088,1.8486;-.4532,1.8597,-2.0197;.6151,3.2233,-1.7451;-1.1414,3.4585,-1.6945;-1.444,-.9306,-2.1374;-1.3219,-1.7523,2.0548;-2.8869,-2.9119,-2.4838;-2.7373,-3.7416,1.711;-3.525,-4.3242,-.5587; 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 1011 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 170 Dim 756 ENuc 2142.2404786574 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 7.410e-06 Time for diagonalization 0.210 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.110 sec Total time needed 0.323 sec 17 17 16 16 9 8 8 7 7 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 322.14290319999986 AuxInfo=1/0/N:11,12,17,15,16,13,14,10,18,1,2,5,9,8,6,7,4,3/E:(1,2)(4,5)(6,7)(10,11)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1/rA:29nClClSSFO1O1NNC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s3;s3s4;s3;s8;s9;s9;s10;s10;s13;s14;s15s16;s1s2s4s5;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:1.7561,-1.0035,-1.8698;3.7277,-.5916,.2229;-1.3021,1.3694,.5556;1.0238,-.2706,.9203;2.3169,1.2125,-.8376;-1.3395,1.4835,1.9944;-2.51,1.3191,-.2297;-.465,-.0753,.1437;-.2631,2.4849,-.0238;-1.2897,-1.2344,-.0284;.2885,3.5026,.8496;-.3288,2.774,-1.4431;-1.7323,-1.553,-1.3022;-1.6574,-2.0147,1.0592;-2.5384,-2.6641,-1.4903;-2.4535,-3.1314,.8642;-2.897,-3.456,-.4095;2.1829,-.0653,-.45;-.349,4.3876,.9153;1.2582,3.8001,.4526;.4435,3.1088,1.8486;-.4532,1.8597,-2.0197;.6151,3.2233,-1.7451;-1.1414,3.4585,-1.6945;-1.444,-.9306,-2.1374;-1.3219,-1.7523,2.0548;-2.8869,-2.9119,-2.4838;-2.7373,-3.7416,1.711;-3.525,-4.3242,-.5587; 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 4 322.14290319999986 AuxInfo=1/0/N:11,12,17,15,16,13,14,10,18,1,2,5,9,8,6,7,4,3/E:(1,2)(4,5)(6,7)(10,11)(15,16)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,15.1,16.1/rA:29nClClSSFO1O1NNC3CCC3C3C3C3C3CHHHHHHHHHHH/rB:;;;;s3;s3;s3s4;s3;s8;s9;s9;s10;s10;s13;s14;s15s16;s1s2s4s5;s11;s11;s11;s12;s12;s12;s13;s14;s15;s16;s17;/rC:1.7561,-1.0035,-1.8698;3.7277,-.5916,.2229;-1.3021,1.3694,.5556;1.0238,-.2706,.9203;2.3169,1.2125,-.8376;-1.3395,1.4835,1.9944;-2.51,1.3191,-.2297;-.465,-.0753,.1437;-.2631,2.4849,-.0238;-1.2897,-1.2344,-.0284;.2885,3.5026,.8496;-.3288,2.774,-1.4431;-1.7323,-1.553,-1.3022;-1.6574,-2.0147,1.0592;-2.5384,-2.6641,-1.4903;-2.4535,-3.1314,.8642;-2.897,-3.456,-.4095;2.1829,-.0653,-.45;-.349,4.3876,.9153;1.2582,3.8001,.4526;.4435,3.1088,1.8486;-.4532,1.8597,-2.0197;.6151,3.2233,-1.7451;-1.1414,3.4585,-1.6945;-1.444,-.9306,-2.1374;-1.3219,-1.7523,2.0548;-2.8869,-2.9119,-2.4838;-2.7373,-3.7416,1.711;-3.525,-4.3242,-.5587; -2426.22661574 2142.24047866 -4568.46709440 -7605.13547298 3036.66837858 -4846.75112106 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169.9731 171.8133 175.2881 176.1675 176.5916 179.0075 185.0404 185.9622 186.4234 186.5707 187.4346 187.9754 188.1182 188.6097 188.7036 189.7035 190.3023 190.7213 191.5156 191.8016 191.9752 192.4168 197.0192 198.1541 198.4515 200.2006 202.6311 208.8510 213.5539 217.0249 220.8412 221.5308 221.7022 222.4999 223.5277 223.9080 224.6835 225.1692 227.2160 227.8049 230.0751 230.9273 241.3743 242.0249 247.1378 249.4062 253.9290 257.9060 260.5673 263.5984 276.8372 294.4381 294.7228 295.7998 297.1308 309.5289 310.0798 541.1101 601.9703 619.3298 623.1528 631.0264 634.4949 635.0097 637.3563 645.3527 646.7000 657.6611 691.9775 696.8495 891.5276 895.3948 1192.7500 1200.8197 1560.3221 -0.0000000 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 Cl Cl S S F O O N N C C C C C C C C C H H H H H H H H H H H -0.039162 -0.038919 0.830974 0.069482 -0.142204 -0.453581 -0.432454 -0.185745 -0.197683 0.161573 -0.170311 -0.193708 -0.201445 -0.191855 -0.066548 -0.082539 -0.140501 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