Orca 5.0.2 RELEASE 1 2 3 4 5 6 14s9p3d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 11s6p2d1f 5s2p1d 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 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 Cl F F F O O O O O O O N 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 1 2 2 2 3 3 3 3 3 3 3 4 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 446.65400959999977 AuxInfo=1/0/N:31,23,30,28,18,21,25,27,17,14,22,15,13,24,16,20,26,19,29,1,2,3,4,12,9,8,10,11,7,5,6/E:(21,22,23)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1,28.1/rA:46nClFFFOOOO1O1O1O1NC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;;s5;s6;s12s13;s13s15;s15;s5s8s13;s6;s16s18;;s14;s1s20;s20;s7s9s14;s22s24;s22s25;s2s3s4s22;s7;s30;s14;s17;s18;s21;s23;s23;s23;s25;s27;s28;s30;s30;s31;s31;s31;/rC:-.8983,1.3717,2.3238;-5.4092,1.7154,-2.0639;-5.0386,-.0252,-.8497;-5.7896,1.7745,.0537;2.6271,-2.2219,-.0661;.3174,2.9863,.1733;.2464,-3.0477,.5134;1.5121,-1.6631,-1.9296;.511,-5.0459,-.4728;4.8223,-1.0442,-1.2337;5.7938,.0794,.3108;4.8401,-.1987,-.3728;2.387,.0447,-.5304;2.3998,-3.6039,-.3092;1.3703,2.1416,.0539;3.6212,.5681,-.1692;1.2601,.8456,-.431;2.6062,2.6485,.4373;2.1468,-1.3686,-.9591;-.9419,2.5474,-.0979;3.7314,1.8604,.3201;-3.5455,1.761,-.6273;3.2808,-4.3826,.6508;-1.6495,1.8009,.8418;-1.5383,2.8879,-1.2977;.9386,-3.9841,-.1172;-2.9494,1.4122,.5788;-2.8416,2.4999,-1.5644;-4.9536,1.3089,-.8794;-1.1438,-3.2887,.7568;-1.3691,-4.1331,1.9917;2.6639,-3.856,-1.3398;.3036,.4362,-.7276;2.6792,3.6598,.8129;4.6984,2.2549,.5962;4.3278,-4.137,.4808;3.1491,-5.45,.4865;3.0373,-4.159,1.6891;-.9779,3.4663,-2.0196;-3.4874,.8393,1.3227;-3.2914,2.7758,-2.5069;-1.6042,-3.746,-.1202;-1.573,-2.2954,.8866;-2.4389,-4.2068,2.1891;-.8996,-3.6868,2.8679;-.9857,-5.1437,1.8637; 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 1686 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 236 Dim 1182 ENuc 3386.5246407952 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 5.648e-06 Time for diagonalization 0.498 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.243 sec Total time needed 0.748 sec 17 9 9 9 8 8 8 8 8 8 8 7 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 1 446.65400959999977 AuxInfo=1/0/N:31,23,30,28,18,21,25,27,17,14,22,15,13,24,16,20,26,19,29,1,2,3,4,12,9,8,10,11,7,5,6/E:(21,22,23)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1,28.1/rA:46nClFFFOOOO1O1O1O1NC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;;s5;s6;s12s13;s13s15;s15;s5s8s13;s6;s16s18;;s14;s1s20;s20;s7s9s14;s22s24;s22s25;s2s3s4s22;s7;s30;s14;s17;s18;s21;s23;s23;s23;s25;s27;s28;s30;s30;s31;s31;s31;/rC:-.8983,1.3717,2.3238;-5.4092,1.7154,-2.0639;-5.0386,-.0252,-.8497;-5.7896,1.7745,.0537;2.6271,-2.2219,-.0661;.3174,2.9863,.1733;.2464,-3.0477,.5134;1.5121,-1.6631,-1.9296;.511,-5.0459,-.4728;4.8223,-1.0442,-1.2337;5.7938,.0794,.3108;4.8401,-.1987,-.3728;2.387,.0447,-.5304;2.3998,-3.6039,-.3092;1.3703,2.1416,.0539;3.6212,.5681,-.1692;1.2601,.8456,-.431;2.6062,2.6485,.4373;2.1468,-1.3686,-.9591;-.9419,2.5474,-.0979;3.7314,1.8604,.3201;-3.5455,1.761,-.6273;3.2808,-4.3826,.6508;-1.6495,1.8009,.8418;-1.5383,2.8879,-1.2977;.9386,-3.9841,-.1172;-2.9494,1.4122,.5788;-2.8416,2.4999,-1.5644;-4.9536,1.3089,-.8794;-1.1438,-3.2887,.7568;-1.3691,-4.1331,1.9917;2.6639,-3.856,-1.3398;.3036,.4362,-.7276;2.6792,3.6598,.8129;4.6984,2.2549,.5962;4.3278,-4.137,.4808;3.1491,-5.45,.4865;3.0373,-4.159,1.6891;-.9779,3.4663,-2.0196;-3.4874,.8393,1.3227;-3.2914,2.7758,-2.5069;-1.6042,-3.746,-.1202;-1.573,-2.2954,.8866;-2.4389,-4.2068,2.1891;-.8996,-3.6868,2.8679;-.9857,-5.1437,1.8637; 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 4 446.65400959999977 AuxInfo=1/0/N:31,23,30,28,18,21,25,27,17,14,22,15,13,24,16,20,26,19,29,1,2,3,4,12,9,8,10,11,7,5,6/E:(21,22,23)(27,28)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,25.1,26.1,27.1,28.1/rA:46nClFFFOOOO1O1O1O1NC3CC3C3C3C3C3C3C3C3CC3C3C3C3C3CCCHHHHHHHHHHHHHHH/rB:;;;;;;;;;;s10s11;;s5;s6;s12s13;s13s15;s15;s5s8s13;s6;s16s18;;s14;s1s20;s20;s7s9s14;s22s24;s22s25;s2s3s4s22;s7;s30;s14;s17;s18;s21;s23;s23;s23;s25;s27;s28;s30;s30;s31;s31;s31;/rC:-.8983,1.3717,2.3238;-5.4092,1.7154,-2.0639;-5.0386,-.0252,-.8497;-5.7896,1.7745,.0537;2.6271,-2.2219,-.0661;.3174,2.9863,.1733;.2464,-3.0477,.5134;1.5121,-1.6631,-1.9296;.511,-5.0459,-.4728;4.8223,-1.0442,-1.2337;5.7938,.0794,.3108;4.8401,-.1987,-.3728;2.387,.0447,-.5304;2.3998,-3.6039,-.3092;1.3703,2.1416,.0539;3.6212,.5681,-.1692;1.2601,.8456,-.431;2.6062,2.6485,.4373;2.1468,-1.3686,-.9591;-.9419,2.5474,-.0979;3.7314,1.8604,.3201;-3.5455,1.761,-.6273;3.2808,-4.3826,.6508;-1.6495,1.8009,.8418;-1.5383,2.8879,-1.2977;.9386,-3.9841,-.1172;-2.9494,1.4122,.5788;-2.8416,2.4999,-1.5644;-4.9536,1.3089,-.8794;-1.1438,-3.2887,.7568;-1.3691,-4.1331,1.9917;2.6639,-3.856,-1.3398;.3036,.4362,-.7276;2.6792,3.6598,.8129;4.6984,2.2549,.5962;4.3278,-4.137,.4808;3.1491,-5.45,.4865;3.0373,-4.159,1.6891;-.9779,3.4663,-2.0196;-3.4874,.8393,1.3227;-3.2914,2.7758,-2.5069;-1.6042,-3.746,-.1202;-1.573,-2.2954,.8866;-2.4389,-4.2068,2.1891;-.8996,-3.6868,2.8679;-.9857,-5.1437,1.8637; 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27.0853 27.1781 27.3299 27.5198 27.6357 27.6592 27.6632 27.9085 27.9204 28.1608 28.2570 28.4082 28.6584 28.8094 28.9926 29.1667 29.2061 29.2493 29.4165 29.5975 29.7582 29.9190 30.0160 30.1397 30.2076 30.2962 30.4616 30.6531 30.7197 30.9187 31.1854 31.2919 31.6153 31.6737 31.8775 31.9637 32.0223 32.1169 32.3617 32.3837 32.4905 32.5696 32.9707 33.0287 33.0963 33.2499 33.5409 33.8559 33.9784 34.1463 34.2085 34.3798 34.5818 34.7932 34.7989 34.9198 35.0924 35.1555 35.3146 35.5355 35.6968 35.8445 36.0618 36.2262 36.3724 36.5846 36.7282 36.9719 37.0769 37.2011 37.3566 37.4617 37.6444 37.8406 37.8616 38.0247 38.1187 38.1996 38.3133 38.4991 38.8614 38.9035 39.1864 39.4097 39.4346 39.5723 39.6713 39.9676 39.9851 40.1726 40.3915 40.6135 40.8282 41.0921 41.1043 41.3098 41.3661 41.4562 41.5857 41.6533 41.7093 42.0667 42.4044 42.4391 42.5507 42.8504 42.9024 43.1359 43.2801 43.3064 43.6032 43.7833 44.0048 44.0894 44.2391 44.2670 44.4591 44.5345 44.6722 44.8135 44.8923 44.9194 45.1192 45.2937 45.4793 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42 43 44 45 Cl F F F O O O O O O O N 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 17.0321 9.1688 9.1683 9.1676 8.2585 8.2830 8.2651 8.3311 8.3566 8.3272 8.3353 6.4938 5.9497 5.8691 5.7776 6.0710 6.1323 6.1713 5.6181 5.8329 6.0574 6.0458 6.2723 5.9637 6.1071 5.6496 6.1743 6.1182 5.4472 5.9651 6.2496 0.8960 0.8735 0.8662 0.8537 0.8955 0.8938 0.9057 0.8629 0.8814 0.8552 0.9062 0.9198 0.9150 0.9165 0.8985 17.0000 9.0000 9.0000 9.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 8.0000 7.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 6.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 1.0000 -0.0321 -0.1688 -0.1683 -0.1676 -0.2585 -0.2830 -0.2651 -0.3311 -0.3566 -0.3272 -0.3353 0.5062 0.0503 0.1309 0.2224 -0.0710 -0.1323 -0.1713 0.3819 0.1671 -0.0574 -0.0458 -0.2723 0.0363 -0.1071 0.3504 -0.1743 -0.1182 0.5528 0.0349 -0.2496 0.1040 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