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 53 54 Cl Cl F F F F 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 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 2 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 5 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 6 529.1634127999998 AuxInfo=1/0/N:36,35,33,27,29,24,21,22,15,23,26,19,17,25,32,31,16,20,34,30,28,14,18,2,1,6,3,4,5,12,11,13,10,9,8,7/E:(7,8)(15,16)(24,25)(27,28,29)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,31.2,33.1,34.1/rA:55nClClFFFFOOO1O1N2NNCCC3C3CC3CC3C3CC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;;s8;s7;s14;s11s15;s14;s3s4s5s14;s16;s12;s17;s17;s8s20;s19;;s24s25;s19;s9s13s20;s25s27;s10s12s25;s1s22;s2s21;s13;s6s31s32;s26;s33;s15;s15;s20;s21;s22;s23;s23;s24;s27;s12;s29;s33;s33;s35;s35;s35;s36;s36;s36;/rC:-5.9205,-.5665,2.9773;-6.9978,-.6296,-2.2559;-2.1314,4.1666,-.4265;-4.2034,3.782,-.8689;-3.4728,3.571,1.1496;-7.3824,-1.2283,.5601;-2.4715,1.8446,-1.7881;8.4931,-2.5944,-.2404;5.8679,-3.241,1.9015;5.8258,.9084,-.7749;-1.1392,1.5911,-1.9284;5.3087,-1.0239,.251;7.7781,-3.3848,.6464;-2.835,1.9077,-.4098;-1.5712,1.4723,.3433;-.6009,1.3923,-.7956;-4.0531,1.0475,-.1572;-3.1689,3.3811,-.14;.8217,1.094,-.6599;6.6667,-1.3914,.5076;-4.8639,.6512,-1.2122;-4.3808,.6756,1.1403;7.5517,-1.6287,-.707;1.3365,.7149,.5738;3.524,.4759,-.3581;2.6797,.3948,.7518;1.6862,1.1961,-1.7498;6.6923,-2.7796,1.1418;3.0228,.9059,-1.5863;4.9881,.1664,-.3048;-5.5047,-.0947,1.3816;-5.9868,-.1217,-.9671;8.2518,-4.7257,.8337;-6.31,-.4922,.3274;3.1558,.0176,2.1292;8.1142,-5.5831,-.4144;-1.6952,.4976,.8206;-1.2477,2.1727,1.1151;7.1457,-.6774,1.1904;-4.6282,.9263,-2.2297;-3.7703,.9734,1.982;6.9594,-2.0296,-1.5383;8.107,-.7558,-1.0382;.683,.6647,1.4369;1.3087,1.5142,-2.7117;4.5934,-1.6106,.6511;3.6999,1.0076,-2.4238;9.2915,-4.6914,1.1677;7.6624,-5.134,1.654;2.4716,.4022,2.8842;3.2057,-1.0635,2.2758;4.1428,.4192,2.3519;7.0713,-5.6662,-.7186;8.4882,-6.5872,-.217;8.6849,-5.1726,-1.2457; 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 1977 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 280 Dim 1404 ENuc 4087.1144626832 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 4.961e-06 Time for diagonalization 0.545 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.541 sec Total time needed 1.095 sec 17 17 9 9 9 9 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 6 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 529.1634127999998 AuxInfo=1/0/N:36,35,33,27,29,24,21,22,15,23,26,19,17,25,32,31,16,20,34,30,28,14,18,2,1,6,3,4,5,12,11,13,10,9,8,7/E:(7,8)(15,16)(24,25)(27,28,29)/CRV:4.3,5.3,6.3,7.3,8.3,11.3,12.3,13.3,14.3,15.3,16.3,17.3,19.3,20.3,21.3,31.2,33.1,34.1/rA:55nClClFFFFOOO1O1N2NNCCC3C3CC3CC3C3CC3C3C3C3C3C3C3C3C3CC3CCHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;;;s7;;s8;s7;s14;s11s15;s14;s3s4s5s14;s16;s12;s17;s17;s8s20;s19;;s24s25;s19;s9s13s20;s25s27;s10s12s25;s1s22;s2s21;s13;s6s31s32;s26;s33;s15;s15;s20;s21;s22;s23;s23;s24;s27;s12;s29;s33;s33;s35;s35;s35;s36;s36;s36;/rC:-5.9205,-.5665,2.9773;-6.9978,-.6296,-2.2559;-2.1314,4.1666,-.4265;-4.2034,3.782,-.8689;-3.4728,3.571,1.1496;-7.3824,-1.2283,.5601;-2.4715,1.8446,-1.7881;8.4931,-2.5944,-.2404;5.8679,-3.241,1.9015;5.8258,.9084,-.7749;-1.1392,1.5911,-1.9284;5.3087,-1.0239,.251;7.7781,-3.3848,.6464;-2.835,1.9077,-.4098;-1.5712,1.4723,.3433;-.6009,1.3923,-.7956;-4.0531,1.0475,-.1572;-3.1689,3.3811,-.14;.8217,1.094,-.6599;6.6667,-1.3914,.5076;-4.8639,.6512,-1.2122;-4.3808,.6756,1.1403;7.5517,-1.6287,-.707;1.3365,.7149,.5738;3.524,.4759,-.3581;2.6797,.3948,.7518;1.6862,1.1961,-1.7498;6.6923,-2.7796,1.1418;3.0228,.9059,-1.5863;4.9881,.1664,-.3048;-5.5047,-.0947,1.3816;-5.9868,-.1217,-.9671;8.2518,-4.7257,.8337;-6.31,-.4922,.3274;3.1558,.0176,2.1292;8.1142,-5.5831,-.4144;-1.6952,.4976,.8206;-1.2477,2.1727,1.1151;7.1457,-.6774,1.1904;-4.6282,.9263,-2.2297;-3.7703,.9734,1.982;6.9594,-2.0296,-1.5383;8.107,-.7558,-1.0382;.683,.6647,1.4369;1.3087,1.5142,-2.7117;4.5934,-1.6106,.6511;3.6999,1.0076,-2.4238;9.2915,-4.6914,1.1677;7.6624,-5.134,1.654;2.4716,.4022,2.8842;3.2057,-1.0635,2.2758;4.1428,.4192,2.3519;7.0713,-5.6662,-.7186;8.4882,-6.5872,-.217;8.6849,-5.1726,-1.2457; 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 4 529.1634127999998 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12.2915 12.3439 12.4853 12.5364 12.6087 12.6290 12.7804 12.8464 12.9307 12.9657 13.0311 13.1572 13.1729 13.3007 13.3407 13.4050 13.5405 13.6459 13.7363 13.8322 13.8896 13.9703 13.9865 14.0319 14.1892 14.2649 14.3184 14.3809 14.3865 14.4834 14.5468 14.6060 14.7078 14.7684 14.9214 14.9541 15.0871 15.0975 15.2500 15.3374 15.4536 15.5843 15.6298 15.6520 15.7416 15.8342 15.9644 16.1419 16.2390 16.3748 16.4929 16.6388 16.7617 16.8441 16.8876 16.9207 17.0564 17.1447 17.3402 17.3874 17.4642 17.4730 17.6696 17.7333 17.7670 17.8212 17.9969 18.0310 18.0866 18.1782 18.5110 18.6708 18.8534 19.0070 19.0706 19.2442 19.3194 19.3363 19.5270 19.5965 19.8050 19.8674 20.0454 20.0818 20.1805 20.2741 20.3576 20.4916 20.5271 20.6489 20.7460 20.8806 21.0287 21.1502 21.1927 21.2328 21.4470 21.5215 21.5983 21.7408 21.8320 21.9413 22.0472 22.1202 22.2673 22.2917 22.3415 22.4844 22.6928 22.7799 22.8450 22.9642 23.0994 23.1204 23.2017 23.2395 23.4287 23.5779 23.6334 23.6939 23.8037 23.9231 24.0474 24.2043 24.4654 24.5294 24.5921 24.6600 24.8287 24.8681 25.0917 25.2046 25.2567 25.3735 25.4172 25.6559 25.6574 25.8526 25.9987 26.1860 26.2524 26.3105 26.3874 26.5853 26.7259 26.7716 26.9212 26.9911 27.0502 27.2731 27.4173 27.5548 27.5819 27.7844 27.8348 27.9918 28.0440 28.1238 28.2954 28.3224 28.4100 28.6386 28.7097 28.7738 29.0038 29.0766 29.0989 29.1636 29.1879 29.3737 29.3972 29.5258 29.6543 29.7855 29.8497 30.0240 30.1560 30.3417 30.4317 30.5512 30.7325 30.8203 30.8811 30.9438 30.9859 31.1125 31.2354 31.4646 31.5291 31.7283 31.7614 31.9792 32.0323 32.1492 32.2078 32.3784 32.5641 32.6904 32.7043 32.8747 33.0532 33.2105 33.3235 33.4096 33.6012 33.7209 33.9627 34.1331 34.2433 34.3601 34.5308 34.5799 34.6217 34.6780 34.7615 34.8872 35.0256 35.1792 35.3606 35.4691 35.6008 35.7257 35.8954 35.9664 36.0572 36.2665 36.4287 36.5022 36.5644 36.8015 36.8726 36.9656 37.1400 37.1886 37.3401 37.3908 37.6663 37.8340 38.0250 38.1302 38.1803 38.3978 38.4209 38.5001 38.6899 38.8258 38.9957 39.0631 39.1546 39.2114 39.3552 39.4091 39.6729 39.7768 39.8714 39.9314 40.3496 40.4272 40.5282 40.6394 40.7418 40.9393 41.0015 41.0772 41.2638 41.3360 41.5553 41.5964 41.6591 41.8317 41.9843 42.0898 42.1334 42.2263 42.3783 42.4053 42.7220 42.7834 42.8763 43.0488 43.2129 43.2402 43.3076 43.4760 43.5363 43.6244 43.8262 44.0124 44.1230 44.3519 44.4660 44.5657 44.6386 44.8298 44.8948 45.1166 45.2231 45.3950 45.5977 45.7227 45.8879 46.0489 46.0780 46.1619 46.2439 46.4015 46.4706 46.6254 46.7053 46.9650 47.1335 47.1668 47.3114 47.5198 47.6569 47.6943 48.0180 48.2451 48.2980 48.4187 48.5902 48.8255 48.9328 49.0053 49.3547 49.5228 49.5494 49.8019 49.9042 50.1918 50.4215 50.6398 50.8197 50.8415 50.8928 51.0669 51.1833 51.3877 51.6632 51.7967 51.8410 51.9938 52.0666 52.2094 52.2617 52.3868 52.4943 52.6026 52.7190 52.9360 53.1663 53.2824 53.3780 53.5178 53.6009 53.8567 54.0779 54.3359 54.5324 54.6733 54.7804 54.9359 55.1812 55.4574 55.6923 55.7521 56.0163 56.1063 56.3145 56.4157 56.6118 56.8148 56.9632 57.0810 57.1852 57.3294 57.4257 57.5136 57.6843 57.8196 58.0593 58.1170 58.1895 58.5410 58.7313 58.8000 59.0014 59.0403 59.0713 59.1923 59.2234 59.3640 59.4894 59.7417 59.7603 59.9225 59.9821 60.0812 60.1970 60.3867 60.7452 60.9142 61.0547 61.1266 61.4880 61.5705 61.7210 61.9042 62.1609 62.3294 62.4962 62.6087 62.6611 62.7455 62.8902 62.9466 63.1130 63.2960 63.4020 63.6259 63.7236 63.7457 64.0310 64.2382 64.3313 64.4930 64.5134 64.7853 64.8521 65.0151 65.1703 65.3662 65.7782 65.8140 65.9455 66.1433 66.2415 66.3881 66.5308 66.6629 66.7175 66.7704 66.9515 67.1754 67.3005 67.4534 67.6801 68.1699 68.4539 68.6083 68.8096 68.8678 69.3021 69.5241 69.8347 69.9158 69.9476 70.0947 70.2705 70.4916 70.7817 70.8459 70.8716 71.1649 71.2655 71.3635 71.4018 71.8014 71.8892 72.1378 72.3003 72.4333 72.7135 72.8717 72.9626 73.3052 73.5068 73.8339 74.0360 74.1607 74.2855 74.4303 74.9800 74.9987 75.1026 75.3162 75.4458 75.5561 75.8257 75.9095 76.0798 76.4750 76.5186 76.5740 76.7990 76.9195 77.1687 77.2258 77.3748 77.4958 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