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 46 47 48 49 50 51 52 Cl F F F O O O O O O O N N 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 1 2 2 2 3 3 3 3 3 3 3 4 4 4 5 5 5 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 6 6 510.6995095999997 AuxInfo=1/0/N:27,35,25,30,31,32,33,23,22,16,21,18,24,28,34,19,17,20,26,29,15,36,1,2,3,4,12,13,14,7,8,10,6,9,5,11/E:(4,5)(6,7)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,30.1,31.1,32.1/rA:53nClFFFOOO1O1OO1ON2NNCCC3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;;s5;s15;s12s15;s16;s17s18;s6s7s15;s5s13;s18;s19;s1s22;s23s24;s8s13s14;s6;s14;s9s10s14;s28;s28;s30;s31;s11s32s33;s9;s2s3s4s11;s16;s16;s21;s21;s22;s23;s25;s27;s27;s27;s30;s31;s32;s33;s35;s35;s35;/rC:-4.5455,-4.9943,4.1696;3.4176,7.7887,.0106;4.0075,6.1562,-1.2643;3.8275,5.8468,.8484;1.5708,-3.4518,.0354;.216,-3.268,-2.1324;-1.6129,-4.2037,-1.2451;2.5403,.2271,-1.1748;-1.6918,1.6026,-1.3588;-1.1486,-.5237,-1.812;1.9835,6.2271,-.3391;-.0425,-1.1684,.6775;1.0973,-1.132,-.0859;.3813,.9329,-.9245;.195,-3.5761,.217;-.22,-4.7359,1.1415;-.4358,-2.361,.8712;-1.4256,-4.1947,1.8584;-1.5168,-2.8118,1.7226;-.5181,-3.7262,-1.1428;2.0838,-2.1547,.1848;-2.3526,-4.8844,2.6165;-2.5219,-2.0912,2.3507;-3.3644,-4.1589,3.229;-3.4561,-2.7745,3.1073;1.4295,-.0013,-.7699;-.3758,-3.2729,-3.4268;.7621,2.301,-.7962;-.864,.5668,-1.3989;.8296,2.8615,.4686;1.1036,3.0494,-1.911;1.2558,4.1696,.6272;1.5209,4.3612,-1.7638;1.6016,4.9049,-.4927;-3.0003,1.3781,-1.8663;3.2922,6.4896,-.1894;-.4219,-5.6632,.6066;.5885,-4.9305,1.8512;2.4377,-2.0163,1.215;2.9175,-2.0324,-.5006;-2.3024,-5.959,2.7296;-2.5816,-1.0167,2.2418;-4.2599,-2.2451,3.599;-.5885,-4.289,-3.7593;-1.2937,-2.6886,-3.4425;.357,-2.8193,-4.0876;.5515,2.2681,1.3295;1.0587,2.6019,-2.8944;1.3074,4.6164,1.6105;1.7826,4.9545,-2.629;-2.9812,1.0988,-2.9198;-3.5188,.5993,-1.3072;-3.5267,2.3212,-1.7515; 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 1953 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 270 Dim 1365 ENuc 4193.2065779814 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 6.018e-06 Time for diagonalization 0.369 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.396 sec Total time needed 0.777 sec 17 9 9 9 8 8 8 8 8 8 8 7 7 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 1 510.6995095999997 AuxInfo=1/0/N:27,35,25,30,31,32,33,23,22,16,21,18,24,28,34,19,17,20,26,29,15,36,1,2,3,4,12,13,14,7,8,10,6,9,5,11/E:(4,5)(6,7)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,30.1,31.1,32.1/rA:53nClFFFOOO1O1OO1ON2NNCCC3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;;s5;s15;s12s15;s16;s17s18;s6s7s15;s5s13;s18;s19;s1s22;s23s24;s8s13s14;s6;s14;s9s10s14;s28;s28;s30;s31;s11s32s33;s9;s2s3s4s11;s16;s16;s21;s21;s22;s23;s25;s27;s27;s27;s30;s31;s32;s33;s35;s35;s35;/rC:-4.5455,-4.9943,4.1696;3.4176,7.7887,.0106;4.0075,6.1562,-1.2643;3.8275,5.8468,.8484;1.5708,-3.4518,.0354;.216,-3.268,-2.1324;-1.6129,-4.2037,-1.2451;2.5403,.2271,-1.1748;-1.6918,1.6026,-1.3588;-1.1486,-.5237,-1.812;1.9835,6.2271,-.3391;-.0425,-1.1684,.6775;1.0973,-1.132,-.0859;.3813,.9329,-.9245;.195,-3.5761,.217;-.22,-4.7359,1.1415;-.4358,-2.361,.8712;-1.4256,-4.1947,1.8584;-1.5168,-2.8118,1.7226;-.5181,-3.7262,-1.1428;2.0838,-2.1547,.1848;-2.3526,-4.8844,2.6165;-2.5219,-2.0912,2.3507;-3.3644,-4.1589,3.229;-3.4561,-2.7745,3.1073;1.4295,-.0013,-.7699;-.3758,-3.2729,-3.4268;.7621,2.301,-.7962;-.864,.5668,-1.3989;.8296,2.8615,.4686;1.1036,3.0494,-1.911;1.2558,4.1696,.6272;1.5209,4.3612,-1.7638;1.6016,4.9049,-.4927;-3.0003,1.3781,-1.8663;3.2922,6.4896,-.1894;-.4219,-5.6632,.6066;.5885,-4.9305,1.8512;2.4377,-2.0163,1.215;2.9175,-2.0324,-.5006;-2.3024,-5.959,2.7296;-2.5816,-1.0167,2.2418;-4.2599,-2.2451,3.599;-.5885,-4.289,-3.7593;-1.2937,-2.6886,-3.4425;.357,-2.8193,-4.0876;.5515,2.2681,1.3295;1.0587,2.6019,-2.8944;1.3074,4.6164,1.6105;1.7826,4.9545,-2.629;-2.9812,1.0988,-2.9198;-3.5188,.5993,-1.3072;-3.5267,2.3212,-1.7515; 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 4 510.6995095999997 AuxInfo=1/0/N:27,35,25,30,31,32,33,23,22,16,21,18,24,28,34,19,17,20,26,29,15,36,1,2,3,4,12,13,14,7,8,10,6,9,5,11/E:(4,5)(6,7)(24,25,26)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,12.3,13.3,14.3,15.3,16.3,17.3,18.3,19.3,20.3,27.2,30.1,31.1,32.1/rA:53nClFFFOOO1O1OO1ON2NNCCC3C3C3C3CC3C3C3C3C3CC3C3C3C3C3C3C3CCHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;;;s12;;s5;s15;s12s15;s16;s17s18;s6s7s15;s5s13;s18;s19;s1s22;s23s24;s8s13s14;s6;s14;s9s10s14;s28;s28;s30;s31;s11s32s33;s9;s2s3s4s11;s16;s16;s21;s21;s22;s23;s25;s27;s27;s27;s30;s31;s32;s33;s35;s35;s35;/rC:-4.5455,-4.9943,4.1696;3.4176,7.7887,.0106;4.0075,6.1562,-1.2643;3.8275,5.8468,.8484;1.5708,-3.4518,.0354;.216,-3.268,-2.1324;-1.6129,-4.2037,-1.2451;2.5403,.2271,-1.1748;-1.6918,1.6026,-1.3588;-1.1486,-.5237,-1.812;1.9835,6.2271,-.3391;-.0425,-1.1684,.6775;1.0973,-1.132,-.0859;.3813,.9329,-.9245;.195,-3.5761,.217;-.22,-4.7359,1.1415;-.4358,-2.361,.8712;-1.4256,-4.1947,1.8584;-1.5168,-2.8118,1.7226;-.5181,-3.7262,-1.1428;2.0838,-2.1547,.1848;-2.3526,-4.8844,2.6165;-2.5219,-2.0912,2.3507;-3.3644,-4.1589,3.229;-3.4561,-2.7745,3.1073;1.4295,-.0013,-.7699;-.3758,-3.2729,-3.4268;.7621,2.301,-.7962;-.864,.5668,-1.3989;.8296,2.8615,.4686;1.1036,3.0494,-1.911;1.2558,4.1696,.6272;1.5209,4.3612,-1.7638;1.6016,4.9049,-.4927;-3.0003,1.3781,-1.8663;3.2922,6.4896,-.1894;-.4219,-5.6632,.6066;.5885,-4.9305,1.8512;2.4377,-2.0163,1.215;2.9175,-2.0324,-.5006;-2.3024,-5.959,2.7296;-2.5816,-1.0167,2.2418;-4.2599,-2.2451,3.599;-.5885,-4.289,-3.7593;-1.2937,-2.6886,-3.4425;.357,-2.8193,-4.0876;.5515,2.2681,1.3295;1.0587,2.6019,-2.8944;1.3074,4.6164,1.6105;1.7826,4.9545,-2.629;-2.9812,1.0988,-2.9198;-3.5188,.5993,-1.3072;-3.5267,2.3212,-1.7515; 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33.2340 33.3518 33.6032 33.6683 33.7680 33.9922 34.0572 34.0810 34.1699 34.3121 34.3482 34.5754 34.9062 34.9623 35.1700 35.2840 35.3835 35.4733 35.5164 35.6931 35.9522 36.1418 36.2085 36.3532 36.4943 36.5995 36.7805 36.9671 37.0049 37.1129 37.2365 37.2880 37.4032 37.5857 37.8478 37.9781 38.1878 38.2411 38.3216 38.3680 38.4724 38.6141 38.7379 38.7726 38.9556 39.0310 39.1042 39.3489 39.4622 39.5607 39.6249 39.7991 39.8869 39.9355 40.2307 40.3248 40.5163 40.6648 40.8892 41.0064 41.2304 41.3043 41.4568 41.4999 41.7179 41.8236 41.8998 42.0516 42.1494 42.2049 42.5486 42.6962 42.9101 43.0382 43.2366 43.3007 43.5432 43.5989 43.8133 43.9239 43.9604 44.1180 44.1746 44.3384 44.4936 44.5609 44.7410 44.8727 44.9410 45.0725 45.2694 45.3302 45.4692 45.5893 45.7627 45.7974 45.9912 46.2312 46.4818 46.5229 46.6309 46.8556 46.9343 47.0466 47.1402 47.3101 47.4713 47.5633 47.7053 47.8092 48.0335 48.1596 48.2159 48.4678 48.5475 48.6150 48.6889 48.8941 49.3297 49.4395 49.5428 49.8887 50.1308 50.1718 50.2785 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