Gaussian 16 GINC-IRENE3490 ZOUBRITL MeQHBC2Cl6 TS1 ES64L-G16RevC.01 8-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FTS # opt=(calcfc,ts,maxstep=10,nofreeze,noeigentest) freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,chelpg)optcyc=300 scfcyc=300 325.60260000000005 0 1 AuxInfo=1/0/N:1,2,4,12,13,8,16,17,19,18,20,21,7,6,5;9/E:(4,5)(7,8,9,10,11,12);/CRV:2.3,3.3,6.4,13.2,14.2;/rA:21nCC3HC3NN2N2B4H0HHCCHHClClClClClCl/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s8;s8;s1;s1;s12;s12;s13;s12;s13;s13;/rC:1.5986,-.1021,-.0437;-.2973,-1.6096,.671;.3361,-2.3717,1.0917;-1.6563,-1.4829,.56;.2029,-.488,.097;-.7578,.3073,-.3517;-1.8701,-.2956,-.0709;-3.0496,-2.1561,.8667;-3.3191,-.6631,.0748;-3.955,-1.229,.3527;1.6293,.8078,-.638;-3.4838,-2.1914,2.4275;-3.4075,-3.4679,-.0149;2.0305,.0824,.9395;2.1456,-.8952,-.5517;-3.2712,-.6261,3.2037;-5.1548,-2.6583,2.7232;-5.079,-4.0061,.1033;-2.4806,-3.326,3.3241;-2.4063,-4.8328,.4671;-3.099,-3.2121,-1.7287; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=MeQHBC2Cl6_TS1.log nprocshared=64 mem=30GB chk=MeQHBC2Cl6_TS1.chk # opt=(calcfc,ts,maxstep=10,nofreeze,noeigentest) freq wb97xd/genecp s 1/5=1,6=300,8=10,10=4,11=1,18=20,26=3,29=2000,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=2,72=13,74=-58,140=1/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1,31=1/1,2,10 10/6=1,13=1,31=1/2 6/15=8,20=3,28=1,96=20/1,2 7/10=1,25=1,30=1/1,2,3,16 1/5=1,6=300,8=10,10=4,11=1,18=20,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/5=1,6=300,8=10,11=1,18=20,26=3/3(-5) 2/9=110,15=1/2 6/15=8,19=2,20=3,28=1,96=20/1,2 99/9=1/99 MeQHBC2Cl6 TS1 Add virtual bond connecting atoms H10 and H9 Dist= 1.69D+00. Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 12 12 12 13 13 13 5 11 14 15 3 4 5 7 8 6 7 10 12 13 10 16 17 19 18 20 21 1.4549 1.0872 1.0896 1.0892 1.0765 1.3694 1.3557 1.3614 1.5775 1.3254 1.296 1.394 1.6205 1.6206 0.8954 1.76 1.76 1.76 1.76 1.76 1.76 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 5 11 11 14 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 12 8 8 8 8 16 16 17 8 8 8 18 18 20 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 12 12 12 12 12 12 13 13 13 13 13 13 11 14 15 14 15 15 4 5 5 7 8 8 2 6 6 7 6 10 12 13 12 13 13 9 16 17 19 17 19 19 18 20 21 20 21 21 107.5699 109.7461 109.492 109.906 109.8944 110.1894 132.9291 122.2809 104.79 105.9113 145.2126 108.8761 127.9065 120.2286 111.8602 105.6444 111.794 102.6034 115.6699 115.7684 101.28 101.2056 116.562 94.2115 111.904 114.9574 110.6099 106.054 106.2478 106.5332 114.8817 110.6827 111.9226 106.5405 106.0412 106.2384 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 11 11 14 14 15 15 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 12 13 4 4 4 10 10 10 13 13 13 4 4 4 10 10 10 12 12 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 12 13 10 12 13 7 7 4 9 9 9 16 17 19 16 17 19 16 17 19 18 20 21 18 20 21 18 20 21 174.5689 -6.2894 -65.8858 113.256 55.181 -125.6772 -179.9701 -0.0588 -0.0363 179.875 -0.805 179.994 179.2523 0.0513 0.011 -179.9356 179.9573 70.6981 -70.8315 -0.1329 -109.3921 109.0783 -179.3153 -0.0449 0.02 0.1557 119.972 -119.7398 47.7698 168.8267 -70.4849 -62.2732 58.7837 179.4721 -171.0121 -49.9553 70.7331 -168.1209 71.1796 -47.1233 -58.0833 -178.7828 62.9144 50.6992 -70.0003 171.6968 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 38 out of a maximum of 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.11395 0.00039 0.00260 0.00456 0.00668 0.00873 0.01055 0.01613 0.02873 0.03210 0.05408 0.05557 0.05595 0.06017 0.06031 0.06663 0.07186 0.08116 0.08867 0.09005 0.10189 0.10314 0.13519 0.13649 0.16118 0.16485 0.17458 0.18058 0.18523 0.19423 0.19830 0.20323 0.20565 0.21668 0.22206 0.22600 0.22687 0.22988 0.26577 0.27382 0.28179 0.29098 0.33806 0.34758 0.34925 0.35726 0.36611 0.36966 0.38111 0.39891 0.40733 0.43434 0.46052 0.48068 0.57758 0.60657 0.96525 1.815887718e-10 -1.39733845e-08 Linear search 1 2 0.00017553 0.00000002 0.00000001 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.74852 2.05777 2.05463 2.05956 2.03414 2.58716 2.56129 2.56968 2.99078 2.50566 2.44823 2.66255 3.10681 3.10243 1.69569 3.40959 3.37011 3.40414 3.38642 3.38612 3.40817 1.90728 1.88035 1.91756 1.91781 1.92228 1.91807 2.31824 2.13486 1.83008 1.84712 2.53214 1.90382 2.23309 2.09811 1.95147 1.84229 1.95381 1.76238 1.96963 2.01648 1.77671 1.73017 2.12279 1.68031 1.89246 2.03028 1.89314 1.87884 1.87731 1.88658 1.98047 1.91582 1.91367 1.90477 1.86052 1.88572 0.84363 -2.33554 2.92669 -0.25248 -1.26727 1.83674 -3.13988 -0.01657 -0.00291 3.12039 -0.03418 -3.14080 3.11142 0.00480 0.00016 -3.13035 -3.13722 1.26234 -1.29113 -0.01425 -1.89787 1.83184 -3.11440 -0.00472 0.00272 0.01659 2.04815 -2.05022 1.01304 3.13238 -1.02073 -0.86152 1.25782 -2.89529 -2.75704 -0.63770 1.49237 -2.64449 1.50242 -0.56650 -0.77892 -2.91519 1.29908 1.14114 -0.99513 -3.06405 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00009 -0.00014 0.00003 -0.00003 -0.00002 0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00010 0.00009 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00003 -0.00003 -0.00003 -0.00003 0.00004 -0.00000 0.00001 0.00002 0.00006 -0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00022 -0.00014 -0.00028 -0.00020 -0.00027 -0.00019 -0.00005 0.00010 0.00001 0.00016 0.00011 0.00003 0.00005 -0.00002 -0.00000 -0.00009 0.00003 0.00007 0.00006 0.00018 0.00022 0.00021 -0.00004 0.00002 -0.00001 -0.00028 -0.00033 -0.00031 -0.00016 -0.00020 -0.00018 -0.00015 -0.00019 -0.00016 -0.00015 -0.00020 -0.00017 -0.00017 -0.00017 -0.00014 -0.00014 -0.00014 -0.00011 -0.00016 -0.00016 -0.00013 0.00001 0.00002 -0.00003 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00009 -0.00014 0.00003 -0.00003 -0.00002 0.00006 0.00001 0.00000 -0.00001 0.00001 -0.00002 0.00001 -0.00010 0.00009 0.00001 0.00000 -0.00001 0.00001 -0.00004 0.00002 -0.00003 0.00001 0.00003 -0.00003 -0.00003 -0.00003 0.00004 -0.00000 0.00001 0.00002 0.00006 -0.00004 -0.00003 -0.00001 0.00000 0.00001 -0.00022 -0.00014 -0.00028 -0.00020 -0.00027 -0.00019 -0.00005 0.00010 0.00001 0.00016 0.00011 0.00003 0.00005 -0.00002 -0.00000 -0.00009 0.00003 0.00007 0.00006 0.00018 0.00022 0.00021 -0.00004 0.00002 -0.00001 -0.00028 -0.00033 -0.00031 -0.00016 -0.00020 -0.00018 -0.00015 -0.00019 -0.00016 -0.00015 -0.00020 -0.00017 -0.00017 -0.00017 -0.00014 -0.00014 -0.00014 -0.00011 -0.00016 -0.00016 -0.00013 2.74853 2.05779 2.05460 2.05956 2.03415 2.58716 2.56129 2.56968 2.99077 2.50565 2.44824 2.66256 3.10681 3.10242 1.69567 3.40960 3.37010 3.40413 3.38642 3.38612 3.40818 1.90737 1.88021 1.91760 1.91778 1.92225 1.91813 2.31824 2.13487 1.83007 1.84713 2.53213 1.90383 2.23299 2.09820 1.95148 1.84229 1.95380 1.76239 1.96959 2.01650 1.77668 1.73019 2.12282 1.68028 1.89243 2.03025 1.89317 1.87884 1.87732 1.88659 1.98054 1.91578 1.91364 1.90475 1.86053 1.88573 0.84341 -2.33568 2.92640 -0.25268 -1.26755 1.83655 -3.13992 -0.01647 -0.00289 3.12056 -0.03408 -3.14077 3.11148 0.00478 0.00016 -3.13044 -3.13719 1.26241 -1.29107 -0.01406 -1.89765 1.83205 -3.11444 -0.00469 0.00271 0.01631 2.04782 -2.05053 1.01288 3.13218 -1.02091 -0.86167 1.25763 -2.89546 -2.75719 -0.63789 1.49220 -2.64466 1.50225 -0.56664 -0.77905 -2.91533 1.29896 1.14099 -0.99529 -3.06418 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.000719 0.000176 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.895900e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 12 12 12 13 13 13 5 11 14 15 3 4 5 7 8 6 7 10 12 13 10 16 17 19 18 20 21 1.4545 1.0889 1.0873 1.0899 1.0764 1.3691 1.3554 1.3598 1.5827 1.3259 1.2955 1.409 1.6441 1.6417 0.8973 1.8043 1.7834 1.8014 1.792 1.7919 1.8035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 5 11 11 14 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 12 8 8 8 8 16 16 17 8 8 8 18 18 20 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 12 12 12 12 12 12 13 13 13 13 13 13 11 14 15 14 15 15 4 5 5 7 8 8 2 6 6 7 6 10 12 13 12 13 13 9 16 17 19 17 19 19 18 20 21 20 21 21 109.2788 107.7363 109.8683 109.8824 110.1383 109.8975 132.8252 122.3186 104.8557 105.8322 145.0812 109.0811 127.9465 120.2128 111.8111 105.5553 111.945 100.9768 112.8514 115.5358 101.7982 99.1316 121.6271 96.2745 108.4297 116.3263 108.4687 107.6494 107.5619 108.093 113.4727 109.7685 109.6453 109.135 106.6001 108.0437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 11 11 14 14 15 15 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 12 13 4 4 4 10 10 10 13 13 13 4 4 4 10 10 10 12 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 12 13 10 12 13 7 7 4 9 9 9 16 17 19 16 17 19 16 17 19 18 20 21 18 20 21 18 20 48.3363 -133.8166 167.6867 -14.4662 -72.6094 105.2377 -179.9016 -0.9497 -0.1666 178.7854 -1.9585 -179.9547 178.2714 0.2753 0.0094 -179.3559 -179.7493 72.3268 -73.9764 -0.8162 -108.7401 104.9567 -178.4418 -0.2703 0.1561 0.9504 117.3502 -117.4691 58.043 179.4724 -58.4836 -49.3614 72.068 -165.888 -157.9667 -36.5373 85.5067 -151.5182 86.0825 -32.4579 -44.6286 -167.0279 74.4316 65.3826 -57.0167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 7 No pseudopotential on this center. 8 5 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 17 No pseudopotential on this center. 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0.89530 1.08757 1.00459 1.05301 -0.10906 -0.05958 -0.04740 0.01559 1.54050 1.54045 1.55038 0.43151 0.43159 0.41286 0.39865 0.39904 0.29849 1.07368 1.07589 0.75018 0.50065 0.50391 0.13773 0.01646 0.00524 0.00577 0.00059 0.00071 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H C C H H Cl Cl Cl Cl Cl Cl -0.365276 -0.441148 0.258823 -0.470917 0.339456 -0.055221 -0.095960 -0.871233 0.442693 0.314973 0.220999 0.417179 0.420366 0.218980 0.209466 0.112667 0.056573 0.048139 -0.441532 -0.439796 0.120772 -0.00000 6.7012 2.1763 -0.9015 7.1032 -137.6108 -144.2718 -139.5681 -15.5658 7.1013 1.9510 2.8727 -3.7882 0.9155 -15.5658 7.1013 1.9510 1087.8320 973.5524 -414.5458 415.2755 353.2893 -152.1370 389.3580 324.9059 -122.8369 -13.1869 -8254.7303 -6526.2752 -2939.4700 -3161.8274 1389.4994 -3298.0174 789.7572 1443.3798 897.7906 -2617.1628 -1987.5023 -1557.1906 306.1578 453.2532 -1097.5841 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.60260000000005 AuxInfo=1/0/N:1,2,4,12,13,8,16,17,19,18,20,21,7,6,5;9/E:(4,5)(7,8,9,10,11,12);/CRV:2.3,3.3,6.4,13.2,14.2;/rA:21nCC3HC3NN2N2B4H0HHCCHHClClClClClCl/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s8;s8;s1;s1;s12;s12;s13;s12;s13;s13;/rC:1.5712,-.1005,-.0291;-.3077,-1.6631,.6074;.3337,-2.477,.8986;-1.668,-1.509,.5943;.1794,-.4904,.1336;-.7914,.3639,-.1594;-1.8948,-.2558,.1178;-3.0561,-2.2077,.8939;-3.3312,-.5882,.2871;-3.9547,-1.1816,.5408;2.1106,-.8976,-.5385;-3.3525,-2.3755,2.5023;-3.5232,-3.3479,-.1911;1.5934,.8045,-.6313;2.0185,.0916,.946;-3.3122,-.74,3.2633;-4.9015,-3.14,2.9455;-5.3019,-3.5208,-.3236;-2.021,-3.3465,3.2297;-2.8103,-4.9317,.2492;-2.925,-2.9032,-1.8334; 0.000000 2.525260 0.000000 2.835405 1.076422 0.000000 3.586756 1.369064 2.244225 0.000000 1.454455 1.355378 2.134415 2.159372 0.000000 2.411317 2.220496 3.233566 2.200979 1.325936 0.000000 3.472615 2.176980 3.241913 1.359816 2.087554 1.295550 0.000000 5.167595 2.816458 3.400517 1.582651 3.741129 3.584917 2.400200 0.000000 4.936754 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3.432374 8.398638 7.894844 2.896040 0.000000 7.682780 5.409315 5.860401 4.253893 6.279997 5.955089 4.739609 2.872335 3.585627 2.834478 7.865952 3.619077 1.792017 8.145491 8.261392 4.955592 3.315481 0.000000 5.836095 3.556062 3.425625 3.232061 4.752374 5.173496 4.387733 2.797197 4.240732 3.956805 6.104613 1.801393 3.736134 6.723236 5.775266 2.908925 2.901874 4.839542 0.000000 6.528014 4.132218 4.041294 3.624746 5.355126 5.682101 4.766525 2.809978 4.374765 3.931687 6.411660 3.450287 1.791857 7.285034 7.002611 5.187145 3.853976 2.920138 3.466847 0.000000 5.596988 3.787619 4.273746 3.068835 4.396445 4.245998 3.446389 2.817605 3.165515 3.108232 5.572847 4.388540 1.803526 5.967267 6.413451 5.550276 5.176925 2.882828 5.162253 2.909539 0.000000 0.3825885 0.2880686 0.2140945 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 60 vectors produced by pass 0 Test12= 4.20D-14 1.52D-09 XBig12= 2.11D-01 6.80D-02. AX will form 60 AO Fock derivatives at one time. 60 vectors produced by pass 1 Test12= 4.20D-14 1.52D-09 XBig12= 1.66D-02 3.27D-02. 60 vectors produced by pass 2 Test12= 4.20D-14 1.52D-09 XBig12= 5.01D-04 5.77D-03. 60 vectors produced by pass 3 Test12= 4.20D-14 1.52D-09 XBig12= 6.56D-06 4.83D-04. 60 vectors produced by pass 4 Test12= 4.20D-14 1.52D-09 XBig12= 8.14D-08 4.73D-05. 60 vectors produced by pass 5 Test12= 4.20D-14 1.52D-09 XBig12= 7.77D-10 4.18D-06. 60 vectors produced by pass 6 Test12= 4.20D-14 1.52D-09 XBig12= 6.88D-12 2.84D-07. 52 vectors produced by pass 7 Test12= 4.20D-14 1.52D-09 XBig12= 6.10D-14 2.43D-08. 4 vectors produced by pass 8 Test12= 4.20D-14 1.52D-09 XBig12= 4.24D-16 1.89D-09. InvSVY: IOpt=1 It= 1 EMax= 6.11D-16 Solved reduced A of dimension 476 with 66 vectors. End of Minotr F.D. properties file 721 does not exist. 0.000 0.000 0.000 0.000 0.000 0.000 207.160 3.459 191.980 -0.005 -19.350 164.938 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 6 6 1 6 7 7 7 5 1 1 1 6 6 1 1 17 17 17 17 17 17 -0.000203209 -0.000088682 0.000044454 -0.000184986 -0.000047100 0.000010811 -0.000176980 -0.000083595 0.000029929 0.000854787 0.001196155 -0.000575107 0.000506269 -0.000374506 0.000198189 -0.000774460 -0.000045216 0.000006712 0.000264731 -0.000479722 0.000268565 0.002593247 -0.003052266 0.001637432 -0.001851230 -0.000141043 0.000002836 0.000075146 0.001992817 -0.001012304 0.000016279 0.000019236 -0.000008602 -0.003472328 -0.000758882 0.003229318 -0.003225312 -0.003175448 -0.001385536 0.000030901 0.000016682 0.000013355 0.000031097 -0.000007240 -0.000013528 0.005086229 0.023712154 0.001978596 -0.019376341 0.003176515 0.010879442 -0.018937690 -0.007267761 -0.010061483 0.016450179 -0.012630880 0.008659558 0.016230353 -0.013919475 0.006442702 0.006063317 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379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|17 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|18 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|19 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|20 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|21 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10433 0.88493 0.17664 0.23058 0.23255 0.74038 0.44737 0.54658 0.55108 0.49191 0.12787 0.32856 0.34721 0.09041 -0.01480 -0.00075 0.02774 0.00957 0.01292 0.00906 0.01521 0.01063 1.10439 0.88459 0.23944 0.21119 0.19075 0.75665 0.53025 0.48257 0.47502 0.47361 0.18604 0.15712 0.30757 0.03173 -0.03577 0.09899 0.04226 0.00760 0.01267 0.01152 0.01841 0.02467 0.26801 0.47675 0.00947 -0.05100 0.00773 0.01136 0.00705 1.10443 0.88452 0.24474 0.21014 0.18365 0.75838 0.53880 0.49271 0.45910 0.46079 0.18104 0.16291 0.33583 0.30107 -0.14778 0.10824 0.14727 0.00800 0.01207 0.01291 0.02511 0.01769 1.09540 0.89596 0.25289 0.25507 0.27955 0.87165 0.58811 0.59015 0.63490 0.60919 0.29380 0.30552 0.49318 -0.31089 -0.07746 -0.07054 -0.07487 0.00590 0.00846 0.00829 0.01456 0.01611 1.09592 0.89538 0.20915 0.28705 0.23835 0.93251 0.50615 0.64088 0.55057 0.82268 0.11563 0.30909 0.38947 -0.25349 0.13162 0.10944 0.02813 0.00685 0.01298 0.00784 0.00972 0.02274 1.09567 0.89562 0.27524 0.24982 0.23722 0.90096 0.62475 0.57287 0.55189 0.74300 0.35453 0.26564 0.43387 -0.37844 0.16790 0.05959 -0.04674 0.00591 0.00789 0.00695 0.01403 0.01260 1.13242 0.85466 0.15719 0.12960 0.17389 0.63867 0.36459 0.31809 0.38394 0.17965 0.14243 0.18284 0.09315 0.16692 0.44987 0.47188 0.18414 0.03337 0.02002 0.02641 0.01614 0.02792 0.19109 0.41049 0.03808 -0.13293 0.02432 0.01783 0.00493 0.26132 0.54885 0.11660 -0.16777 0.01031 0.00536 0.00187 0.27050 0.47573 0.03391 -0.00761 0.00581 0.00908 0.00720 1.10538 0.88473 0.15557 0.15299 0.22498 0.77875 0.43834 0.43224 0.55278 0.70786 0.31188 0.31991 0.40880 -0.80444 0.00407 -0.05520 0.01244 0.01613 0.01824 0.01869 0.02486 0.02561 1.10537 0.88472 0.15894 0.18989 0.18542 0.77802 0.44465 0.49313 0.48717 0.70947 0.31462 0.37801 0.36264 -0.96933 0.03093 -0.02728 0.06934 0.02279 0.01924 0.01781 0.02403 0.01993 0.26944 0.46834 0.01824 0.00355 0.00297 0.01129 0.00784 0.27057 0.47320 0.01954 -0.01010 0.00486 0.00534 0.01173 0.77759 1.18732 0.89550 1.08740 1.00604 1.05393 0.07992 -0.05306 0.03019 -0.01699 1.54034 1.54926 1.54227 0.43190 0.41507 0.42833 0.40038 0.30950 0.37958 1.08206 0.79165 1.02892 0.52370 0.19340 0.44738 0.00326 0.00073 0.00917 0.00894 0.00321 0.77759 1.18732 0.89545 1.08745 1.00774 1.04946 -0.27430 -0.00975 -0.04496 -0.02974 1.54857 1.54236 1.54086 0.41633 0.42807 0.43089 0.31697 0.37979 0.39520 0.81163 1.01679 1.06515 0.20684 0.44337 0.48449 0.00409 0.00550 0.00165 0.00676 0.00886 0.77759 1.18732 0.89544 1.08751 1.00713 1.05079 -0.10328 0.01437 -0.05381 -0.04996 1.55111 1.54053 1.54018 0.41159 0.43157 0.43213 0.29044 0.39810 0.40268 0.73445 1.07905 1.08200 0.12905 0.50944 0.50768 0.00457 0.00441 0.00037 0.01245 0.00448 0.77759 1.18732 0.89550 1.08741 1.00627 1.05370 0.17678 -0.01122 -0.01890 -0.01516 1.54626 1.54341 1.54218 0.42072 0.42607 0.42845 0.34016 0.36937 0.38137 0.88942 0.98045 1.02500 0.31108 0.40910 0.47002 0.00332 0.00601 0.00369 0.00378 0.00876 0.77759 1.18732 0.89552 1.08736 1.00764 1.04969 0.07703 -0.02044 0.05857 -0.02845 1.54216 1.54885 1.54089 0.42848 0.41590 0.43081 0.38209 0.31301 0.39555 1.02286 0.81218 1.05952 0.44765 0.22923 0.49548 0.00391 0.00133 0.00544 0.00772 0.00782 0.77759 1.18732 0.89547 1.08745 1.00643 1.05210 -0.06116 -0.04418 -0.04057 0.02294 1.54144 1.54105 1.54936 0.42982 0.43055 0.41495 0.38941 0.39326 0.30719 1.04455 1.05811 0.79823 0.47239 0.49676 0.19643 0.01127 0.00654 0.00552 0.00102 0.00107 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H C C H H Cl Cl Cl Cl Cl Cl -0.369997 -0.211248 0.270620 -0.501617 0.315083 -0.068654 -0.050754 -1.147808 0.446198 0.223460 0.205367 0.265394 0.300460 0.218328 0.224857 -0.136922 0.299527 0.120627 -0.247898 -0.182692 0.027669 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 78 79 80 81 82 83 84 85 86 87 O O O O O V V V V V -0.393458 -0.389170 -0.386301 -0.383553 -0.361183 0.021691 0.024803 0.026936 0.034102 0.036616 2.391181 2.581230 2.534826 2.292419 1.886452 1.575616 2.020211 1.737345 2.204982 0.288690 3.137105896787D+03 6.6313 1.9955 -0.9724 6.9929 -137.4682 -143.0448 -140.3493 -15.4235 5.2197 2.1807 2.8192 -2.7573 -0.0619 -15.4235 5.2197 2.1807 1080.4662 962.6222 -401.2433 410.3621 353.2424 -137.3167 386.1623 330.7968 -120.8426 -11.2658 -8179.1608 -6370.4363 -3074.1861 -3167.6866 1218.7600 -3270.1252 801.1805 1291.1274 903.1571 -2585.1678 -1975.7775 -1587.0141 293.2632 406.5351 -1103.1201 0 -3144.3805569 5.398E-9 5.864E-6 2.096006,-2.0500189,-0.0459871,-11.4670013,3.8807188,1.6212607 C01 [X(C5H6B1Cl6N3)] 2.6089392 0.7850849 -0.3825908 0.000005112 -0.000001745 0.000007265 0.000005332 0.000001597 -0.000001496 0.000002753 0.000003569 0.000000718 0.000002038 0.000003314 -0.000000789 -0.000010576 0.000025440 -0.000009536 -0.000009511 -0.000002658 -0.000001980 -0.000009467 0.000000114 0.000000321 0.000001601 -0.000004119 0.000000409 0.000000514 -0.000000562 0.000003318 -0.000001442 -0.000005706 -0.000000891 0.000007868 0.000007509 -0.000003974 0.000001399 -0.000001524 0.000001086 0.000003945 -0.000005149 0.000002533 -0.000018675 -0.000005723 -0.000000618 0.000000663 0.000006139 -0.000002142 -0.000000647 -0.000000042 -0.000003982 0.000004428 -0.000004450 -0.000001220 0.000001252 -0.000010100 0.000003517 0.000005253 -0.000001076 0.000000684 0.000005727 -0.000001162 0.000006135 0.000002432 -0.000003667 0.000000642 325.60260000000005 AuxInfo=1/0/N:1,2,4,12,13,8,16,17,19,18,20,21,7,6,5;9/E:(4,5)(7,8,9,10,11,12);/CRV:2.3,3.3,6.4,13.2,14.2;/rA:21nCC3HC3NN2N2B4H0HHCCHHClClClClClCl/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s8;s8;s1;s1;s12;s12;s13;s12;s13;s13;/rC:1.5712,-.1005,-.0291;-.3077,-1.6631,.6074;.3337,-2.477,.8986;-1.668,-1.509,.5943;.1794,-.4904,.1336;-.7914,.3639,-.1594;-1.8948,-.2558,.1178;-3.0561,-2.2077,.8939;-3.3312,-.5882,.2871;-3.9547,-1.1816,.5408;2.1106,-.8976,-.5385;-3.3525,-2.3755,2.5023;-3.5232,-3.3479,-.1911;1.5934,.8045,-.6313;2.0185,.0916,.946;-3.3122,-.74,3.2633;-4.9015,-3.14,2.9455;-5.3019,-3.5208,-.3236;-2.021,-3.3465,3.2297;-2.8103,-4.9317,.2492;-2.925,-2.9032,-1.8334; Gaussian 16 GINC-IRENE3490 ZOUBRITL MeQHBC2Cl6 TS1 ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 325.60260000000005 AuxInfo=1/0/N:1,2,4,12,13,8,16,17,19,18,20,21,7,6,5;9/E:(4,5)(7,8,9,10,11,12);/CRV:2.3,3.3,6.4,13.2,14.2;/rA:21nCC3HC3NN2N2B4H0HHCCHHClClClClClCl/rB:;s2;s2;s1s2;s5;s4s6;s4;;s8;s1;s8;s8;s1;s1;s12;s12;s13;s12;s13;s13;/rC:1.5712,-.1005,-.0291;-.3077,-1.6631,.6074;.3337,-2.477,.8986;-1.668,-1.509,.5943;.1794,-.4904,.1336;-.7914,.3639,-.1594;-1.8948,-.2558,.1178;-3.0561,-2.2077,.8939;-3.3312,-.5882,.2871;-3.9547,-1.1816,.5408;2.1106,-.8976,-.5385;-3.3525,-2.3755,2.5023;-3.5232,-3.3479,-.1911;1.5934,.8045,-.6313;2.0185,.0916,.946;-3.3122,-.74,3.2633;-4.9015,-3.14,2.9455;-5.3019,-3.5208,-.3236;-2.021,-3.3465,3.2297;-2.8103,-4.9317,.2492;-2.925,-2.9032,-1.8334; MeQHBC2Cl6 TS1 Redundant internal coordinates found in file. (old form). Charge = 0 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 12 12 12 13 13 13 5 11 14 15 3 4 5 7 8 6 7 10 12 13 10 16 17 19 18 20 21 1.4545 1.0889 1.0873 1.0899 1.0764 1.3691 1.3554 1.3598 1.5827 1.3259 1.2955 1.409 1.6441 1.6417 0.8973 1.8043 1.7834 1.8014 1.792 1.7919 1.8035 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 5 11 11 14 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 12 8 8 8 8 16 16 17 8 8 8 18 18 20 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 12 12 12 12 12 12 13 13 13 13 13 13 11 14 15 14 15 15 4 5 5 7 8 8 2 6 6 7 6 10 12 13 12 13 13 9 16 17 19 17 19 19 18 20 21 20 21 21 109.2788 107.7363 109.8683 109.8824 110.1383 109.8975 132.8252 122.3186 104.8557 105.8322 145.0812 109.0811 127.9465 120.2128 111.8111 105.5553 111.945 100.9768 112.8514 115.5358 101.7982 99.1316 121.6271 96.2745 108.4297 116.3263 108.4687 107.6494 107.5619 108.093 113.4727 109.7685 109.6453 109.135 106.6001 108.0437 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 11 11 14 14 15 15 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 12 13 4 4 4 10 10 10 13 13 13 4 4 4 10 10 10 12 12 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 13 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 12 13 10 12 13 7 7 4 9 9 9 16 17 19 16 17 19 16 17 19 18 20 21 18 20 21 18 20 21 48.3363 -133.8166 167.6867 -14.4662 -72.6094 105.2377 -179.9016 -0.9497 -0.1666 178.7854 -1.9585 -179.9547 178.2714 0.2753 0.0094 -179.3559 -179.7493 72.3268 -73.9764 -0.8162 -108.7401 104.9567 -178.4418 -0.2703 0.1561 0.9504 117.3502 -117.4691 58.043 179.4724 -58.4836 -49.3614 72.068 -165.888 -157.9667 -36.5373 85.5067 -151.5182 86.0825 -32.4579 -44.6286 -167.0279 74.4316 65.3826 -57.0167 -175.5572 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically Berny optimization. saddle point Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. -0.11627 0.00036 0.00263 0.00449 0.00611 0.00734 0.01007 0.01626 0.02608 0.03071 0.04700 0.05373 0.05597 0.06009 0.06038 0.06388 0.06762 0.07464 0.07560 0.07937 0.08517 0.10245 0.13528 0.13658 0.14968 0.15376 0.16953 0.17475 0.17670 0.18064 0.18100 0.18184 0.18647 0.19062 0.19384 0.19787 0.20636 0.22626 0.25885 0.26261 0.26859 0.28172 0.29121 0.33525 0.34633 0.35025 0.35682 0.36267 0.36497 0.37129 0.38168 0.41089 0.43028 0.44083 0.48391 0.58113 0.60982 R15 A11 A12 A24 R12 1 0.70582 0.32580 -0.29440 0.22812 -0.20858 A18 D34 D42 D43 D32 Angle between quadratic step and forces= 64.39 degrees. 1 2 0.00010184 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.74852 2.05777 2.05463 2.05956 2.03414 2.58716 2.56129 2.56968 2.99078 2.50566 2.44823 2.66255 3.10681 3.10243 1.69569 3.40959 3.37011 3.40414 3.38642 3.38612 3.40817 1.90728 1.88035 1.91756 1.91781 1.92228 1.91807 2.31824 2.13486 1.83008 1.84712 2.53214 1.90382 2.23309 2.09811 1.95147 1.84229 1.95381 1.76238 1.96963 2.01648 1.77671 1.73017 2.12279 1.68031 1.89246 2.03028 1.89314 1.87884 1.87731 1.88658 1.98047 1.91582 1.91367 1.90477 1.86052 1.88572 0.84363 -2.33554 2.92669 -0.25248 -1.26727 1.83674 -3.13988 -0.01657 -0.00291 3.12039 -0.03418 -3.14080 3.11142 0.00480 0.00016 -3.13035 -3.13722 1.26234 -1.29113 -0.01425 -1.89787 1.83184 -3.11440 -0.00472 0.00272 0.01659 2.04815 -2.05022 1.01304 3.13238 -1.02073 -0.86152 1.25782 -2.89529 -2.75704 -0.63770 1.49237 -2.64449 1.50242 -0.56650 -0.77892 -2.91519 1.29908 1.14114 -0.99513 -3.06405 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00002 0.00001 0.00000 -0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00007 -0.00013 0.00004 -0.00002 -0.00001 0.00005 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00004 -0.00005 -0.00004 -0.00005 -0.00002 0.00011 0.00000 0.00013 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00008 -0.00002 -0.00000 -0.00000 0.00011 0.00013 0.00013 0.00002 0.00001 -0.00000 -0.00018 -0.00020 -0.00022 -0.00007 -0.00009 -0.00008 -0.00006 -0.00008 -0.00007 -0.00006 -0.00007 -0.00007 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00001 0.00001 0.00001 -0.00002 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00002 -0.00001 -0.00001 -0.00002 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00007 -0.00013 0.00004 -0.00002 -0.00001 0.00005 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00006 0.00006 0.00000 0.00000 -0.00001 0.00001 -0.00002 0.00003 -0.00001 0.00001 -0.00001 -0.00002 -0.00001 -0.00002 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00003 -0.00001 -0.00001 0.00001 0.00002 0.00001 0.00000 -0.00004 -0.00005 -0.00004 -0.00005 -0.00002 0.00011 0.00000 0.00013 0.00000 0.00001 -0.00001 -0.00001 -0.00000 -0.00008 -0.00002 -0.00000 -0.00000 0.00011 0.00013 0.00013 0.00002 0.00001 -0.00000 -0.00018 -0.00020 -0.00022 -0.00007 -0.00009 -0.00008 -0.00006 -0.00008 -0.00007 -0.00006 -0.00007 -0.00007 -0.00001 0.00000 0.00001 0.00001 0.00002 0.00003 -0.00001 0.00001 0.00001 2.74853 2.05779 2.05461 2.05956 2.03415 2.58716 2.56129 2.56968 2.99077 2.50566 2.44824 2.66256 3.10680 3.10242 1.69567 3.40959 3.37010 3.40414 3.38643 3.38612 3.40817 1.90735 1.88023 1.91760 1.91779 1.92226 1.91812 2.31824 2.13486 1.83007 1.84713 2.53213 1.90383 2.23303 2.09817 1.95147 1.84229 1.95380 1.76238 1.96961 2.01651 1.77670 1.73018 2.12278 1.68029 1.89244 2.03025 1.89315 1.87885 1.87732 1.88659 1.98050 1.91579 1.91366 1.90476 1.86053 1.88573 0.84364 -2.33553 2.92664 -0.25254 -1.26732 1.83669 -3.13989 -0.01646 -0.00290 3.12053 -0.03418 -3.14079 3.11141 0.00480 0.00016 -3.13043 -3.13724 1.26234 -1.29113 -0.01414 -1.89775 1.83197 -3.11438 -0.00471 0.00272 0.01641 2.04794 -2.05044 1.01297 3.13230 -1.02081 -0.86158 1.25775 -2.89537 -2.75709 -0.63777 1.49231 -2.64450 1.50243 -0.56649 -0.77891 -2.91516 1.29910 1.14113 -0.99512 -3.06404 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000024 0.000004 0.000358 0.000102 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.329175e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 1 1 1 1 2 2 2 4 4 5 6 8 8 8 9 12 12 12 13 13 13 5 11 14 15 3 4 5 7 8 6 7 10 12 13 10 16 17 19 18 20 21 1.4545 1.0889 1.0873 1.0899 1.0764 1.3691 1.3554 1.3598 1.5827 1.3259 1.2955 1.409 1.6441 1.6417 0.8973 1.8043 1.7834 1.8014 1.792 1.7919 1.8035 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 5 5 5 11 11 14 3 3 4 2 2 7 1 1 2 5 4 4 4 4 10 10 12 8 8 8 8 16 16 17 8 8 8 18 18 20 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 7 8 8 8 8 8 8 10 12 12 12 12 12 12 13 13 13 13 13 13 11 14 15 14 15 15 4 5 5 7 8 8 2 6 6 7 6 10 12 13 12 13 13 9 16 17 19 17 19 19 18 20 21 20 21 21 109.2788 107.7363 109.8683 109.8824 110.1383 109.8975 132.8252 122.3186 104.8557 105.8322 145.0812 109.0811 127.9465 120.2128 111.8111 105.5553 111.945 100.9768 112.8514 115.5358 101.7982 99.1316 121.6271 96.2745 108.4297 116.3263 108.4687 107.6494 107.5619 108.093 113.4727 109.7685 109.6453 109.135 106.6001 108.0437 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 11 11 14 14 15 15 3 3 5 5 3 3 4 4 2 8 2 2 2 7 7 7 1 2 5 4 12 13 4 4 4 10 10 10 13 13 13 4 4 4 10 10 10 12 12 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 6 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 8 5 5 5 5 5 5 4 4 4 4 5 5 5 5 7 7 8 8 8 8 8 8 6 6 7 10 10 10 12 12 12 12 12 12 12 12 12 13 13 13 13 13 13 13 13 2 6 2 6 2 6 7 8 7 8 1 6 1 6 6 6 10 12 13 10 12 13 7 7 4 9 9 9 16 17 19 16 17 19 16 17 19 18 20 21 18 20 21 18 20 48.3363 -133.8166 167.6867 -14.4662 -72.6094 105.2377 -179.9016 -0.9497 -0.1666 178.7854 -1.9585 -179.9547 178.2714 0.2753 0.0094 -179.3559 -179.7493 72.3268 -73.9764 -0.8162 -108.7401 104.9567 -178.4418 -0.2703 0.1561 0.9504 117.3502 -117.4691 58.043 179.4724 -58.4836 -49.3614 72.068 -165.888 -157.9667 -36.5373 85.5067 -151.5182 86.0825 -32.4579 -44.6286 -167.0279 74.4316 65.3826 -57.0167 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 2.525260 0.000000 2.835405 1.076422 0.000000 3.586756 1.369064 2.244225 0.000000 1.454455 1.355378 2.134415 2.159372 0.000000 2.411317 2.220496 3.233566 2.200979 1.325936 0.000000 3.472615 2.176980 3.241913 1.359816 2.087554 1.295550 0.000000 5.167595 2.816458 3.400517 1.582651 3.741129 3.584917 2.400200 0.000000 4.936754 3.224850 4.168136 1.925759 3.515375 2.748943 1.484045 1.751200 0.000000 5.659430 3.679272 4.494102 2.310659 4.211269 3.589633 2.297639 1.408959 0.897321 0.000000 1.088927 2.783381 2.777921 3.991849 2.084953 3.186949 4.109294 5.519315 5.512781 6.167137 0.000000 5.985496 3.656339 4.021266 2.688608 4.651746 4.598701 3.507625 1.644055 2.846357 2.373885 6.424629 0.000000 6.043550 3.716972 4.101466 2.727673 4.688342 4.608807 3.508309 1.641736 2.807329 2.326943 6.153403 2.868619 0.000000 1.087265 3.352238 3.833461 4.182251 2.064238 2.470653 3.722004 5.746100 5.199545 6.008341 1.781351 6.662854 6.604230 0.000000 1.089874 2.933390 3.072234 4.034344 2.093020 3.031730 4.015045 5.571475 5.432847 6.120820 1.786276 6.111990 6.620714 1.782291 0.000000 5.924215 4.114909 4.679914 3.227704 4.695582 4.391821 3.483859 2.798909 2.980165 2.831929 6.624571 1.804277 4.333389 6.451234 5.871770 0.000000 7.744874 5.362019 5.660165 4.317872 6.383070 6.229874 5.035362 2.912722 4.005597 3.242616 8.144723 1.783385 3.432374 8.398638 7.894844 2.896040 0.000000 7.682780 5.409315 5.860401 4.253893 6.279997 5.955089 4.739609 2.872335 3.585627 2.834478 7.865952 3.619077 1.792017 8.145491 8.261392 4.955592 3.315481 0.000000 5.836095 3.556062 3.425625 3.232061 4.752374 5.173496 4.387733 2.797197 4.240732 3.956805 6.104613 1.801393 3.736134 6.723236 5.775266 2.908925 2.901874 4.839542 0.000000 6.528014 4.132218 4.041294 3.624746 5.355126 5.682101 4.766525 2.809978 4.374765 3.931687 6.411660 3.450287 1.791857 7.285034 7.002611 5.187145 3.853976 2.920138 3.466847 0.000000 5.596988 3.787619 4.273746 3.068835 4.396445 4.245998 3.446389 2.817605 3.165515 3.108232 5.572847 4.388540 1.803526 5.967267 6.413451 5.550276 5.176925 2.882828 5.162253 2.909539 0.000000 0.3825885 0.2880686 0.2140945 1 -3144.38055686 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 4.20D-14 1.52D-09 XBig12= 8.78D+01 1.95D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 4.20D-14 1.52D-09 XBig12= 1.32D+01 6.34D-01. 63 vectors produced by pass 2 Test12= 4.20D-14 1.52D-09 XBig12= 3.91D-01 6.74D-02. 63 vectors produced by pass 3 Test12= 4.20D-14 1.52D-09 XBig12= 8.58D-03 1.09D-02. 63 vectors produced by pass 4 Test12= 4.20D-14 1.52D-09 XBig12= 1.30D-04 1.43D-03. 63 vectors produced by pass 5 Test12= 4.20D-14 1.52D-09 XBig12= 1.17D-06 1.27D-04. 63 vectors produced by pass 6 Test12= 4.20D-14 1.52D-09 XBig12= 1.01D-08 1.42D-05. 53 vectors produced by pass 7 Test12= 4.20D-14 1.52D-09 XBig12= 7.57D-11 1.23D-06. 3 vectors produced by pass 8 Test12= 4.20D-14 1.52D-09 XBig12= 6.18D-13 7.39D-08. 3 vectors produced by pass 9 Test12= 4.20D-14 1.52D-09 XBig12= 4.68D-15 6.06D-09. InvSVY: IOpt=1 It= 1 EMax= 3.78D-15 Solved reduced A of dimension 500 with 66 vectors. Isotropic polarizability for W= 0.000000 192.02 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 78 79 80 81 82 83 84 85 86 87 O O O O O V V V V V -0.393458 -0.389170 -0.386301 -0.383553 -0.361183 0.021692 0.024803 0.026936 0.034102 0.036616 2.391180 2.581230 2.534826 2.292419 1.886453 1.575616 2.020211 1.737345 2.204982 0.288691 3.137105897147D+03 PT78808.800S Mon Mar 8 13:01:20 2021 -101.73700 -14.56325 -14.52678 -14.50253 -10.46518 -10.46461 -10.35630 -10.35146 -10.32781 -9.60939 -9.60793 -9.60711 -9.60640 -9.60627 -9.60627 -7.35894 -7.35749 -7.35664 -7.35603 -7.35589 -7.35580 -7.34842 -7.34828 -7.34692 -7.34686 -7.34613 -7.34603 -7.34541 -7.34536 -7.34530 -7.34518 -7.34512 -7.34505 -6.90749 -1.25189 -1.05980 -1.04532 -1.03607 -0.95182 -0.94067 -0.93639 -0.93484 -0.93274 -0.87468 -0.79258 -0.74740 -0.72846 -0.72108 -0.67472 -0.62754 -0.62099 -0.60006 -0.57214 -0.56988 -0.56315 -0.55449 -0.54034 -0.53493 -0.53140 -0.52935 -0.49256 -0.45995 -0.45280 -0.44404 -0.43820 -0.43476 -0.41983 -0.41185 -0.40969 -0.40619 -0.39900 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141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 H 1S|2S|3S|4S|5PX|5PY|5PZ|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|8 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|13 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|14 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|17 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|18 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|19 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|20 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|21 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10433 0.88493 0.17664 0.23058 0.23255 0.74038 0.44737 0.54658 0.55108 0.49191 0.12787 0.32856 0.34721 0.09041 -0.01480 -0.00075 0.02774 0.00957 0.01292 0.00906 0.01521 0.01063 1.10439 0.88459 0.23944 0.21119 0.19075 0.75665 0.53025 0.48257 0.47502 0.47361 0.18604 0.15712 0.30757 0.03173 -0.03577 0.09899 0.04226 0.00760 0.01267 0.01152 0.01841 0.02467 0.26801 0.47675 0.00947 -0.05100 0.00773 0.01136 0.00705 1.10443 0.88452 0.24474 0.21014 0.18365 0.75838 0.53880 0.49271 0.45910 0.46079 0.18104 0.16291 0.33583 0.30107 -0.14778 0.10824 0.14727 0.00800 0.01207 0.01291 0.02511 0.01769 1.09540 0.89596 0.25289 0.25507 0.27955 0.87165 0.58811 0.59015 0.63490 0.60919 0.29380 0.30552 0.49318 -0.31089 -0.07746 -0.07054 -0.07487 0.00590 0.00846 0.00829 0.01456 0.01611 1.09592 0.89538 0.20915 0.28705 0.23835 0.93251 0.50615 0.64088 0.55057 0.82268 0.11563 0.30909 0.38947 -0.25349 0.13162 0.10944 0.02813 0.00685 0.01298 0.00784 0.00972 0.02274 1.09567 0.89562 0.27524 0.24982 0.23722 0.90096 0.62475 0.57287 0.55189 0.74300 0.35453 0.26564 0.43387 -0.37844 0.16790 0.05959 -0.04674 0.00591 0.00789 0.00695 0.01403 0.01260 1.13242 0.85466 0.15719 0.12960 0.17389 0.63867 0.36459 0.31809 0.38394 0.17965 0.14243 0.18284 0.09315 0.16692 0.44987 0.47188 0.18414 0.03337 0.02002 0.02641 0.01614 0.02792 0.19109 0.41049 0.03808 -0.13293 0.02432 0.01783 0.00493 0.26132 0.54885 0.11660 -0.16777 0.01031 0.00536 0.00187 0.27050 0.47573 0.03391 -0.00761 0.00581 0.00908 0.00720 1.10538 0.88473 0.15557 0.15299 0.22498 0.77875 0.43834 0.43224 0.55278 0.70786 0.31188 0.31991 0.40880 -0.80444 0.00407 -0.05520 0.01244 0.01613 0.01824 0.01869 0.02486 0.02561 1.10537 0.88472 0.15894 0.18989 0.18542 0.77802 0.44465 0.49313 0.48717 0.70947 0.31462 0.37801 0.36264 -0.96933 0.03093 -0.02728 0.06934 0.02279 0.01924 0.01781 0.02403 0.01993 0.26944 0.46834 0.01824 0.00355 0.00297 0.01129 0.00784 0.27057 0.47320 0.01954 -0.01010 0.00486 0.00534 0.01173 0.77759 1.18732 0.89550 1.08740 1.00604 1.05393 0.07992 -0.05306 0.03019 -0.01699 1.54034 1.54926 1.54227 0.43190 0.41507 0.42833 0.40038 0.30950 0.37958 1.08206 0.79165 1.02892 0.52370 0.19340 0.44738 0.00326 0.00073 0.00917 0.00894 0.00321 0.77759 1.18732 0.89545 1.08745 1.00774 1.04946 -0.27430 -0.00975 -0.04496 -0.02974 1.54857 1.54236 1.54086 0.41633 0.42807 0.43089 0.31697 0.37979 0.39520 0.81163 1.01679 1.06515 0.20684 0.44337 0.48449 0.00409 0.00550 0.00165 0.00676 0.00886 0.77759 1.18732 0.89544 1.08751 1.00713 1.05079 -0.10328 0.01437 -0.05381 -0.04996 1.55111 1.54053 1.54018 0.41159 0.43157 0.43213 0.29044 0.39810 0.40268 0.73445 1.07905 1.08200 0.12905 0.50944 0.50768 0.00457 0.00441 0.00037 0.01245 0.00448 0.77759 1.18732 0.89550 1.08741 1.00627 1.05370 0.17678 -0.01122 -0.01890 -0.01516 1.54626 1.54341 1.54218 0.42072 0.42607 0.42845 0.34016 0.36937 0.38137 0.88942 0.98045 1.02500 0.31108 0.40910 0.47002 0.00332 0.00601 0.00369 0.00378 0.00876 0.77759 1.18732 0.89552 1.08736 1.00764 1.04969 0.07703 -0.02044 0.05857 -0.02845 1.54216 1.54885 1.54089 0.42848 0.41590 0.43081 0.38209 0.31301 0.39555 1.02286 0.81218 1.05952 0.44765 0.22923 0.49548 0.00391 0.00133 0.00544 0.00772 0.00782 0.77759 1.18732 0.89547 1.08745 1.00643 1.05210 -0.06116 -0.04418 -0.04057 0.02294 1.54144 1.54105 1.54936 0.42982 0.43055 0.41495 0.38941 0.39326 0.30719 1.04455 1.05811 0.79823 0.47239 0.49676 0.19643 0.01127 0.00654 0.00552 0.00102 0.00107 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C H C N N N B H H H C C H H Cl Cl Cl Cl Cl Cl -0.369997 -0.211248 0.270620 -0.501617 0.315083 -0.068655 -0.050754 -1.147808 0.446198 0.223460 0.205367 0.265394 0.300460 0.218328 0.224857 -0.136922 0.299527 0.120627 -0.247898 -0.182692 0.027669 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 8 12 13 16 17 18 19 20 21 C C C N N N B C C Cl Cl Cl Cl Cl Cl 0.278555 0.059371 -0.501617 0.315083 -0.068655 0.395444 -0.924347 0.265394 0.300460 -0.136922 0.299527 0.120627 -0.247898 -0.182692 0.027669 0.00000 216.369 19.103 192.433 -8.970 -12.173 167.249 211.928 1.682 201.358 -3.156 -17.399 162.278 -824.8071 -0.0037 -0.0026 -0.0023 4.2453 4.5642 7.0313 24.7341 39.0756 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 57 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -824.8071 24.6667 39.0378 49.1376 71.6923 97.2649 114.8157 121.7921 153.1717 167.0277 186.8482 194.1694 207.7978 240.7593 283.5634 288.9933 294.9107 305.1775 325.6759 395.3552 403.8263 423.1807 581.4858 658.8712 660.7330 686.0624 690.5218 728.8350 769.2102 776.4557 786.1751 816.5285 831.1948 852.5051 997.1008 1034.0179 1065.1862 1078.1060 1095.9070 1109.2457 1136.1929 1156.8183 1186.3920 1317.3269 1339.8546 1386.1294 1455.7286 1487.1428 1490.6013 1518.4867 1617.6128 1684.3479 2388.2330 3083.1840 3170.1394 3196.9187 3304.1835 1.1569 29.1131 10.4904 7.3913 1.0584 5.8520 15.1095 14.6836 18.3710 30.0941 21.8392 4.5255 10.3881 7.4081 21.4782 17.8751 27.1780 17.6454 8.9361 16.6632 11.5680 4.5283 3.7233 3.2991 5.0367 6.2511 3.9167 10.4176 7.4968 7.1949 7.2751 2.0616 7.9327 1.5825 9.7457 1.0405 2.0219 1.6176 3.8310 8.5809 1.9947 1.3733 1.7125 6.1513 5.6459 4.8986 1.3659 1.2573 1.4959 1.4947 5.0638 1.1020 1.0293 1.0330 1.1066 1.1057 1.1023 0.4637 0.0104 0.0094 0.0105 0.0032 0.0326 0.1174 0.1283 0.2539 0.4947 0.4492 0.1005 0.2643 0.2530 1.0175 0.8796 1.3927 0.9682 0.5584 1.5346 1.1115 0.4778 0.7418 0.8438 1.2955 1.7335 1.1003 3.2605 2.6135 2.5557 2.6493 0.8098 3.2291 0.6776 5.7088 0.6555 1.3516 1.1077 2.7109 6.2207 1.5172 1.0828 1.4201 6.2893 5.9717 5.5454 1.7055 1.6384 1.9583 2.0305 7.8068 1.8421 3.4589 5.7858 6.5525 6.6583 7.0908 1897.2929 0.1663 1.2774 1.1691 0.4531 7.9633 0.6469 1.8536 0.2001 0.2962 0.1249 0.3370 0.7757 3.0281 0.2020 1.0976 0.0731 3.9098 3.1801 1.3986 2.7064 8.2392 79.1984 28.3356 77.5949 40.9109 50.4443 31.6219 244.5166 82.5116 155.0847 4.9512 7.8948 19.8237 1.9279 10.0621 10.7182 2.4693 15.8294 12.1593 126.4499 1.7845 76.2281 12.3675 14.0171 0.1926 4.3754 18.6958 14.1091 8.6193 9.5083 116.4857 1356.3654 21.1128 4.4807 0.4782 5.9361 -0.01 0.01 -0.00 0.01 0.00 -0.00 0.02 0.01 -0.01 0.01 -0.04 0.01 -0.02 0.01 -0.00 -0.02 0.01 -0.00 -0.01 -0.06 0.02 -0.06 0.04 -0.01 0.68 0.54 -0.23 0.42 0.08 -0.05 -0.02 -0.01 0.00 0.00 -0.01 -0.01 0.00 -0.00 0.01 0.01 0.01 -0.00 -0.02 -0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 -0.00 -0.00 0.00 -0.00 0.00 0.00 -0.00 -0.00 0.00 0.00 -0.00 0.03 -0.16 0.03 -0.02 -0.09 0.04 -0.05 -0.11 0.05 -0.02 -0.05 0.03 0.02 -0.11 0.03 0.05 -0.09 0.01 0.02 -0.05 0.01 -0.04 -0.00 0.01 0.01 -0.01 -0.02 -0.02 0.00 -0.03 0.01 -0.19 0.04 -0.07 0.05 0.01 0.03 -0.01 -0.01 0.07 -0.17 0.02 0.03 -0.16 0.03 0.15 0.06 -0.02 -0.18 0.29 0.03 0.06 -0.41 0.16 -0.21 -0.12 0.03 0.44 0.12 -0.22 -0.26 0.26 -0.05 -0.08 0.27 0.21 -0.01 0.11 0.03 0.03 0.16 0.07 -0.02 0.01 -0.06 -0.06 0.16 0.09 -0.10 0.10 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