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 55 56 Cl Cl F 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 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 H H H 1 1 2 3 3 3 4 5 5 5 5 5 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 6 6 6 488.2089031999996 AuxInfo=1/0/N:11,12,35,33,34,31,32,19,20,25,22,23,28,24,13,21,17,18,26,30,9,15,29,27,16,10,14,8,2,1,3,7,5,6,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,22.3,23.3,24.3,27.3,32.1,33.1/rA:57nClClFOO1ON1CCCCCC3C3C3CC3C3C3C3C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s13;s4;s15;s16;s17;s17;s7s16;s19;s20;s18;s18;s2s22s23;s6s24;s25;s3s27s28;s6;s30;s30;s31;s32;s33s34;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s24;s22;s23;s25;s28;s31;s32;s33;s34;s35;/rC:2.2393,1.3462,2.4754;7.3726,-.5708,-1.7895;-3.7696,-4.4049,.2228;-3.2209,1.6765,-1.2635;-3.0086,1.454,.9526;-1.7866,-3.115,-1.1043;-6.3001,2.246,.1109;-.6152,3.4622,.5568;-.0887,2.0595,.6056;-1.2212,2.3992,-.3399;.1977,4.523,-.1456;-1.3715,3.9839,1.7528;1.2155,1.6784,.04;-2.5484,1.8057,-.0949;2.2884,1.3077,.7371;-4.4491,.9767,-1.2299;3.5473,.8381,.1444;-4.2932,-.4738,-.8169;3.5207,.0769,-1.0244;4.7852,1.1342,.7124;-5.4587,1.6891,-.4373;4.6908,-.3514,-1.6262;5.9618,.7087,.1209;-3.1311,-1.1448,-1.1702;-5.2915,-1.1541,-.1341;5.9097,-.0299,-1.051;-2.9426,-2.467,-.8067;-5.1287,-2.4907,.1953;-3.952,-3.1352,-.1281;-.659,-2.7683,-.4087;-.68,-1.9943,.7447;.5441,-3.2462,-.9135;.5158,-1.7049,1.3876;1.7268,-2.9493,-.2566;1.7221,-2.1739,.8951;-.3896,1.5008,1.4862;-.9608,2.4866,-1.3893;-.4426,5.3485,-.4599;.712,4.1476,-1.0296;.9565,4.925,.5274;-.6713,4.4509,2.447;-1.9067,3.2072,2.2924;-2.0951,4.7434,1.4515;1.324,1.6907,-1.0389;-4.7963,1.0152,-2.2671;2.5718,-.2194,-1.451;4.838,1.7101,1.6266;-2.3341,-.6474,-1.7092;4.6534,-.9474,-2.5276;6.9151,.9519,.569;-6.2008,-.6486,.1629;-5.9013,-3.0252,.7314;-1.607,-1.6126,1.1519;.5429,-3.8528,-1.8097;.497,-1.1012,2.285;2.6624,-3.3236,-.6518;2.6485,-1.9347,1.399; 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 1961 RIJ-COSX (HFX calculated with COS-X)) on IntName inp HFTyp RHF Charge 0 Mult 1 NEL 264 Dim 1415 ENuc 3972.7508546124 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 6.450e-06 Time for diagonalization 0.517 sec Threshold for overlap eigenvalues 1.000e-08 Number of eigenvalues below threshold 0 Time for construction of square roots 0.467 sec Total time needed 1.002 sec 17 17 9 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 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 1 1 1 488.2089031999996 AuxInfo=1/0/N:11,12,35,33,34,31,32,19,20,25,22,23,28,24,13,21,17,18,26,30,9,15,29,27,16,10,14,8,2,1,3,7,5,6,4/E:(1,2)(4,5)(6,7)(8,9)(11,12)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3,13.3,14.3,15.3,16.2,17.3,18.3,19.3,20.3,22.3,23.3,24.3,27.3,32.1,33.1/rA:57nClClFOO1ON1CCCCCC3C3C3CC3C3C3C3C2C3C3C3C3C3C3C3C3C3C3C3C3C3C3HHHHHHHHHHHHHHHHHHHHHH/rB:;;;;;;;s8;s8s9;s8;s8;s9;s4s5s10;s1s13;s4;s15;s16;s17;s17;s7s16;s19;s20;s18;s18;s2s22s23;s6s24;s25;s3s27s28;s6;s30;s30;s31;s32;s33s34;s9;s10;s11;s11;s11;s12;s12;s12;s13;s16;s19;s20;s24;s22;s23;s25;s28;s31;s32;s33;s34;s35;/rC:2.2393,1.3462,2.4754;7.3726,-.5708,-1.7895;-3.7696,-4.4049,.2228;-3.2209,1.6765,-1.2635;-3.0086,1.454,.9526;-1.7866,-3.115,-1.1043;-6.3001,2.246,.1109;-.6152,3.4622,.5568;-.0887,2.0595,.6056;-1.2212,2.3992,-.3399;.1977,4.523,-.1456;-1.3715,3.9839,1.7528;1.2155,1.6784,.04;-2.5484,1.8057,-.0949;2.2884,1.3077,.7371;-4.4491,.9767,-1.2299;3.5473,.8381,.1444;-4.2932,-.4738,-.8169;3.5207,.0769,-1.0244;4.7852,1.1342,.7124;-5.4587,1.6891,-.4373;4.6908,-.3514,-1.6262;5.9618,.7087,.1209;-3.1311,-1.1448,-1.1702;-5.2915,-1.1541,-.1341;5.9097,-.0299,-1.051;-2.9426,-2.467,-.8067;-5.1287,-2.4907,.1953;-3.952,-3.1352,-.1281;-.659,-2.7683,-.4087;-.68,-1.9943,.7447;.5441,-3.2462,-.9135;.5158,-1.7049,1.3876;1.7268,-2.9493,-.2566;1.7221,-2.1739,.8951;-.3896,1.5008,1.4862;-.9608,2.4866,-1.3893;-.4426,5.3485,-.4599;.712,4.1476,-1.0296;.9565,4.925,.5274;-.6713,4.4509,2.447;-1.9067,3.2072,2.2924;-2.0951,4.7434,1.4515;1.324,1.6907,-1.0389;-4.7963,1.0152,-2.2671;2.5718,-.2194,-1.451;4.838,1.7101,1.6266;-2.3341,-.6474,-1.7092;4.6534,-.9474,-2.5276;6.9151,.9519,.569;-6.2008,-.6486,.1629;-5.9013,-3.0252,.7314;-1.607,-1.6126,1.1519;.5429,-3.8528,-1.8097;.497,-1.1012,2.285;2.6624,-3.3236,-.6518;2.6485,-1.9347,1.399; 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 4 488.2089031999996 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11.3774 11.4406 11.5482 11.5969 11.7343 11.8042 11.8456 11.8752 11.9854 12.1125 12.1385 12.1918 12.2324 12.2898 12.4303 12.5184 12.5517 12.6472 12.7161 12.8007 12.8424 12.8984 12.9480 13.0869 13.1608 13.2262 13.3157 13.4864 13.5456 13.5901 13.6511 13.7108 13.7475 13.8499 13.9105 14.0462 14.0752 14.1209 14.1992 14.3137 14.3263 14.3659 14.4519 14.5294 14.6016 14.7846 14.8761 14.9240 14.9518 14.9870 15.1307 15.1952 15.2434 15.3534 15.4376 15.4682 15.5520 15.5676 15.7824 15.8692 15.9277 15.9543 16.0369 16.1580 16.2175 16.3251 16.4528 16.5125 16.5770 16.7290 16.7983 16.9588 16.9965 17.0588 17.1566 17.2152 17.3367 17.3527 17.4721 17.7118 17.8408 17.9708 17.9757 18.2010 18.3228 18.3565 18.5258 18.5515 18.6009 18.8400 18.9071 18.9451 19.0649 19.3104 19.4946 19.5160 19.6081 19.6524 19.7467 19.8507 19.9796 20.1567 20.2595 20.3078 20.3745 20.4674 20.6696 20.8156 20.9210 20.9933 21.1322 21.2392 21.2858 21.3175 21.3892 21.5136 21.6354 21.7321 21.7755 21.9041 21.9426 22.0344 22.2113 22.2473 22.4024 22.4312 22.5011 22.6798 22.8433 23.0078 23.0147 23.0783 23.1433 23.2375 23.2917 23.4731 23.5203 23.7004 23.7943 23.8576 24.0469 24.1370 24.2344 24.3096 24.3749 24.5983 24.8624 24.8674 24.9683 25.1029 25.2428 25.3500 25.3572 25.4951 25.6913 25.8209 25.9286 25.9745 26.0551 26.1403 26.3020 26.3628 26.5587 26.7413 26.7589 26.8610 26.9364 27.1560 27.2523 27.3559 27.3999 27.5466 27.5700 27.8746 27.9344 27.9706 28.0944 28.1606 28.2003 28.4389 28.5442 28.6244 28.7938 28.8317 29.0892 29.1866 29.2356 29.3738 29.4559 29.5697 29.8173 29.8838 29.9965 30.0371 30.1203 30.2204 30.3111 30.5145 30.5396 30.6131 30.7901 30.9597 31.1072 31.1789 31.3463 31.4366 31.5641 31.6461 31.7237 31.9170 32.0313 32.2820 32.3374 32.3526 32.4463 32.5769 32.6766 32.8124 32.8646 33.0410 33.1472 33.2778 33.3010 33.4327 33.5926 33.7612 33.9713 34.0595 34.1486 34.2503 34.4420 34.4893 34.5744 34.7089 35.0211 35.1556 35.1986 35.2344 35.4494 35.5259 35.6216 35.7360 35.8484 35.9400 35.9747 36.1149 36.2314 36.2905 36.4800 36.5273 36.5968 36.7125 36.8542 36.9977 37.0470 37.2667 37.3531 37.4601 37.5649 37.6118 37.7002 37.7595 37.8198 38.0300 38.1086 38.2079 38.3023 38.3638 38.4784 38.5696 38.6214 38.8007 38.8923 38.9211 39.1088 39.2075 39.2211 39.3723 39.5398 39.5872 39.5924 39.7239 39.8451 39.8900 40.1226 40.2551 40.2710 40.4091 40.5709 40.6822 40.8431 41.1055 41.1253 41.2717 41.4102 41.4776 41.5607 41.8206 41.8940 42.0320 42.1875 42.2310 42.3873 42.4976 42.5115 42.7422 42.7951 42.9835 43.2053 43.2413 43.2882 43.4492 43.5192 43.7272 43.8118 43.8671 44.0261 44.1110 44.1660 44.2173 44.3373 44.4568 44.5026 44.6063 44.7739 44.9089 44.9859 45.1036 45.3032 45.3651 45.4987 45.5306 45.8226 45.9385 46.0980 46.1840 46.2878 46.5081 46.5923 46.7260 46.7407 46.8086 47.0161 47.1129 47.3500 47.4725 47.5762 47.8344 47.8620 47.9434 48.1693 48.2780 48.3909 48.3977 48.5728 48.7150 48.7895 48.8852 49.1150 49.2769 49.4075 49.5249 49.6116 49.7132 49.9298 50.0108 50.1949 50.3301 50.4369 50.6157 50.8709 51.0722 51.1388 51.1880 51.2735 51.4816 51.6472 51.6976 51.8387 51.9093 52.0310 52.2807 52.3575 52.4995 52.5763 52.8279 53.0787 53.2408 53.3423 53.4611 53.6982 53.7923 53.9167 54.2317 54.4241 54.7326 54.8474 55.0472 55.1513 55.2946 55.5324 55.5576 55.7117 55.8518 55.9445 56.0143 56.2784 56.4043 56.6523 56.8232 56.8875 57.1555 57.2473 57.3633 57.5796 57.6545 57.9186 58.0849 58.1749 58.2279 58.3708 58.5171 58.8218 58.9538 59.2006 59.2097 59.3946 59.4644 59.5785 59.6256 59.7860 59.9482 60.0709 60.1157 60.4880 60.6358 60.6831 60.7894 60.9459 61.0889 61.2687 61.4343 61.6143 61.6982 61.9848 62.1317 62.1928 62.2525 62.6089 62.7117 62.8516 62.9497 63.2109 63.2653 63.3763 63.5906 63.6473 64.0652 64.1498 64.2294 64.4965 64.6428 64.7708 64.9729 65.0379 65.3306 65.4069 65.5569 65.7727 65.8581 66.0934 66.1547 66.2096 66.2617 66.3247 66.5632 66.8576 67.0255 67.1375 67.2090 67.4023 67.5316 67.7882 67.8278 67.8857 68.0993 68.3987 68.5743 68.6371 68.7621 68.8825 69.0239 69.2854 69.4687 70.0104 70.2458 70.2783 70.5878 70.8584 70.9614 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