Orca 5.0.2 RELEASE 1 2 3 4 5 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 5s5p3d1f 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 Cl Cl O O O N C C C C C C C C C C C C C C C C C C C C C C H H H H H H H H H H H H H H H H H H H 1 1 2 2 2 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-3.9779,-3.4128,2.2025;-5.7289,-2.3555,.1686;1.3344,-1.432,-1.0889;.9783,-2.395,.902;1.3855,3.8051,-1.0747;4.1659,-.7361,-2.6582;-.986,-4.1175,-.8817;-1.7395,-3.1772,.0147;-.6261,-2.644,-.858;-.0815,-5.1399,-.2373;-1.6362,-4.62,-2.1483;-3.1258,-2.7778,-.269;.6184,-2.1661,-.22;-4.1352,-2.8421,.5909;2.551,-.8664,-.6088;2.3118,.4878,.0094;3.443,-.7932,-1.7676;1.9976,1.5716,-.798;2.3648,.632,1.3888;1.7328,2.8061,-.2234;2.1051,1.8718,1.9514;1.7866,2.9618,1.1582;1.5755,5.1112,-.7131;2.8327,5.5845,-.3602;.4861,5.9658,-.7636;2.9901,6.9272,-.0554;.6592,7.3098,-.466;1.9076,7.7942,-.1072;-1.4845,-3.2566,1.0655;-.9143,-2.0875,-1.743;.7473,-5.3957,-.9004;-.6443,-6.0551,-.0468;.3348,-4.8052,.7097;-.8765,-4.954,-2.8564;-2.2381,-3.8645,-2.6519;-2.2868,-5.4682,-1.9309;-3.3592,-2.3992,-1.2565;3.0165,-1.5299,.1261;1.9614,1.4743,-1.8766;2.5932,-.2176,2.018;2.1407,1.9925,3.0257;1.5769,3.9201,1.6147;3.6811,4.9125,-.3329;-.4848,5.5786,-1.0433;3.9692,7.2987,.216;-.1904,7.9781,-.5106;2.0385,8.8422,.1258; 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 1585 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 216 Dim 1156 ENuc 2652.6656410684 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 7.110e-06 Time for diagonalization 0.316 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.276 sec Total time needed 0.607 sec 17 17 8 8 8 7 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-3.9779,-3.4128,2.2025;-5.7289,-2.3555,.1686;1.3344,-1.432,-1.0889;.9783,-2.395,.902;1.3855,3.8051,-1.0747;4.1659,-.7361,-2.6582;-.986,-4.1175,-.8817;-1.7395,-3.1772,.0147;-.6261,-2.644,-.858;-.0815,-5.1399,-.2373;-1.6362,-4.62,-2.1483;-3.1258,-2.7778,-.269;.6184,-2.1661,-.22;-4.1352,-2.8421,.5909;2.551,-.8664,-.6088;2.3118,.4878,.0094;3.443,-.7932,-1.7677;1.9976,1.5716,-.798;2.3648,.632,1.3888;1.7328,2.8061,-.2234;2.1051,1.8718,1.9514;1.7866,2.9618,1.1582;1.5755,5.1112,-.7131;2.8327,5.5845,-.3602;.4861,5.9658,-.7636;2.9901,6.9272,-.0554;.6592,7.3098,-.466;1.9076,7.7942,-.1072;-1.4845,-3.2566,1.0655;-.9143,-2.0875,-1.743;.7473,-5.3957,-.9004;-.6443,-6.0551,-.0468;.3348,-4.8052,.7097;-.8765,-4.954,-2.8564;-2.2381,-3.8645,-2.6519;-2.2868,-5.4682,-1.9309;-3.3592,-2.3992,-1.2565;3.0165,-1.5299,.1261;1.9614,1.4743,-1.8766;2.5932,-.2176,2.018;2.1407,1.9925,3.0257;1.5769,3.9201,1.6147;3.6811,4.9125,-.3329;-.4848,5.5786,-1.0433;3.9692,7.2987,.216;-.1904,7.9781,-.5106;2.0385,8.8422,.1258; 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 4 397.1462999999997 AuxInfo=1/0/N:10,11,28,26,27,21,19,24,25,22,18,12,17,16,23,20,8,15,14,9,13,7,1,2,6,4,5,3/E:(1,2)(4,5)(8,9)(23,24)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.2,14.3,15.3,16.3,19.3,21.3,25.1,26.1/rA:47nClClOO1ON1CCCCCC3C3C3CC3C2C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHH/rB:;;;;;;s7;s7s8;s7;s7;s8;s3s4s9;s1s2s12;s3;s15;s6s15;s16;s16;s5s18;s19;s20s21;s5;s23;s23;s24;s25;s26s27;s8;s9;s10;s10;s10;s11;s11;s11;s12;s15;s18;s19;s21;s22;s24;s25;s26;s27;s28;/rC:-3.9779,-3.4128,2.2025;-5.7289,-2.3555,.1686;1.3344,-1.432,-1.0889;.9783,-2.395,.902;1.3855,3.8051,-1.0747;4.1659,-.7361,-2.6582;-.986,-4.1175,-.8817;-1.7395,-3.1772,.0147;-.6261,-2.644,-.858;-.0815,-5.1399,-.2373;-1.6362,-4.62,-2.1483;-3.1258,-2.7778,-.269;.6184,-2.1661,-.22;-4.1352,-2.8421,.5909;2.551,-.8664,-.6088;2.3118,.4878,.0094;3.443,-.7932,-1.7676;1.9976,1.5716,-.798;2.3648,.632,1.3888;1.7328,2.8061,-.2234;2.1051,1.8718,1.9514;1.7866,2.9618,1.1582;1.5755,5.1112,-.7131;2.8327,5.5845,-.3602;.4861,5.9658,-.7636;2.9901,6.9272,-.0554;.6592,7.3098,-.466;1.9076,7.7942,-.1072;-1.4845,-3.2566,1.0655;-.9143,-2.0875,-1.743;.7473,-5.3957,-.9004;-.6443,-6.0551,-.0468;.3348,-4.8052,.7097;-.8765,-4.954,-2.8564;-2.2381,-3.8645,-2.6519;-2.2868,-5.4682,-1.9309;-3.3592,-2.3992,-1.2565;3.0165,-1.5299,.1261;1.9614,1.4743,-1.8766;2.5932,-.2176,2.018;2.1407,1.9925,3.0257;1.5769,3.9201,1.6147;3.6811,4.9125,-.3329;-.4848,5.5786,-1.0433;3.9692,7.2987,.216;-.1904,7.9781,-.5106;2.0385,8.8422,.1258; 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33.3661 33.4329 33.5492 33.7692 33.8605 33.8903 34.1951 34.3607 34.4959 34.6196 34.7407 34.8363 35.0153 35.2000 35.3446 35.4287 35.5215 35.8191 35.9432 35.9799 36.1103 36.1998 36.3259 36.5614 36.6029 36.6467 36.8153 36.9556 37.1201 37.2455 37.3085 37.4047 37.6469 37.8824 37.9146 38.0418 38.0776 38.2822 38.3995 38.5256 38.6741 38.7854 38.9109 39.0360 39.1501 39.2477 39.3680 39.4215 39.6949 39.8019 40.0115 40.1735 40.2135 40.3654 40.4630 40.6117 40.7747 40.9219 41.0419 41.4512 41.6564 41.7925 41.8454 41.9459 42.1091 42.1778 42.3723 42.5164 42.6652 42.7900 42.8320 43.0855 43.2171 43.2663 43.5488 43.6482 43.7421 43.8414 43.9303 44.0179 44.0410 44.1552 44.2605 44.3444 44.6886 44.7272 44.9189 45.0658 45.2782 45.3668 45.5249 45.6029 45.7781 46.0054 46.1980 46.5056 46.6406 46.6614 46.9181 47.1283 47.1940 47.2992 47.5006 47.6004 47.7544 48.1867 48.2113 48.3064 48.4097 48.6197 48.7616 49.0119 49.2254 49.4119 49.5303 49.5854 49.8417 50.0111 50.1702 50.3593 50.5431 50.6567 50.7863 51.0700 51.1888 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93.1383 93.3233 93.4237 93.5356 93.6569 93.7672 93.8154 93.8732 94.1014 94.2483 94.3409 94.5175 94.5668 94.7260 94.8431 95.0104 95.1346 95.2158 95.2832 95.4413 95.6666 95.8030 95.9727 96.0221 96.1683 96.4952 96.6929 96.8262 96.9143 96.9799 97.0813 97.2124 97.3492 97.4690 97.6413 97.6635 97.9703 98.0714 98.2038 98.3210 98.4044 98.4423 98.7161 98.7664 98.8862 99.2888 99.3651 99.5122 99.9184 100.0471 100.1506 100.3667 100.6059 100.6266 100.8927 101.1588 101.4121 101.5802 101.7038 101.9388 102.3055 102.4454 102.6911 102.8013 102.9955 103.2630 103.5465 103.6955 103.9513 104.0835 104.2762 104.4643 104.5985 104.6696 104.8016 105.1600 105.1701 105.3084 105.3674 105.3818 105.4685 105.6189 105.6452 105.9538 106.1568 106.2191 106.4241 106.5326 106.6548 106.7894 106.8949 107.0827 107.1286 107.4491 107.6631 107.8775 108.0183 108.0856 108.5508 108.7090 108.8995 108.9918 109.1656 109.2893 109.4772 109.5945 109.8171 109.9800 110.1648 110.4751 110.4919 110.6091 110.7050 110.7565 110.8318 110.9932 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33 10 34 10 35 11 13 11 36 14 15 14 16 14 37 15 17 15 18 17 19 17 38 18 20 18 39 19 21 20 21 20 40 21 41 22 23 22 24 23 25 23 42 24 26 24 43 25 27 25 44 26 27 26 45 27 46 -0.022566328 -2050.684429712760 22.54644 -23.01911 -0.47268 8.64639 -8.21810 0.42829 -7.46863 8.01583 0.54721 0.84041 2.13616