Gaussian 16 GINC-IRENE3817 ZOUBRITL Me_H-H- ES64L-G16RevC.01 13-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 98.87790000000001 -1 1 AuxInfo=1/0/N:15,8,1,14,3,6,5,4/CRV:3.3,4.3,5.3,6.4,7.2/rA:18nC3HC3NN2B4HCHHHHHC3CHHH/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;s15;/rC:2.9403,1.7472,.8964;3.4878,2.4483,1.508;3.0252,.384,.7876;1.9391,2.1868,.0287;2.05,-.0208,-.1409;4.0198,-.6294,1.5491;4.6924,-1.2706,.7337;1.5232,3.5454,-.2105;2.3885,4.2078,-.1452;1.101,3.6207,-1.2143;.773,3.8788,.5155;3.3796,-1.4335,2.2379;4.7832,.0127,2.2827;1.4456,1.065,-.5488;.2972,1.0681,-1.5748;-.5628,1.5388,-1.1461;.6005,1.6069,-2.4481;.0559,.0608,-1.8431; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=Me_H-H-.log nprocshared=64 mem=60GB chk=Me_H-H-.chk # opt=maxstep=5 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=5,18=20,19=15,26=3,38=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=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=5,18=20,19=15,26=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 1/6=300,8=5,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,96=20/1 99/9=1/99 Me_H-H- Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 3 4 4 5 6 6 6 8 8 8 14 15 15 15 2 3 4 5 6 8 14 14 7 12 13 9 10 11 15 16 17 18 1.0796 1.3702 1.3958 1.406 1.6113 1.4409 1.3548 1.3079 1.2362 1.2372 1.2382 1.0917 1.0916 1.0958 1.54 1.07 1.07 1.07 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 3 1 1 5 1 1 8 3 3 3 3 7 7 12 4 4 4 9 9 10 4 4 5 14 14 14 16 16 17 1 1 1 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 15 15 15 15 15 15 3 4 4 5 6 6 8 14 14 14 7 12 13 12 13 13 9 10 11 10 11 11 5 15 15 16 17 18 17 18 18 131.2767 120.7588 107.9634 107.2112 128.7895 123.9988 127.3859 105.3966 127.2163 106.7024 110.5039 110.6379 109.5391 108.1572 108.9248 109.0364 109.4759 109.2288 111.9913 108.6407 108.5692 108.8731 112.7147 123.6426 123.6426 109.4712 109.4712 109.4712 109.4713 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 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 2 2 4 4 2 2 3 3 1 6 1 1 1 5 5 5 1 1 1 14 14 14 1 1 8 8 3 3 4 4 4 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 14 14 14 14 14 14 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 5 6 5 6 8 14 8 14 14 14 7 12 13 7 12 13 9 10 11 9 10 11 5 15 5 15 4 15 16 17 18 16 17 18 178.6375 -1.092 -0.9725 179.298 1.8221 -178.5641 -178.519 1.0948 0.4677 -179.7866 -121.6107 118.6297 -1.6018 58.7009 -61.0587 178.7099 34.5446 153.3878 -85.9263 -144.9879 -26.1447 94.5412 -0.8353 179.1647 178.7794 -1.2206 0.2425 -179.7575 -57.0484 62.9516 -177.0484 122.9516 -117.0484 2.9516 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 Berny optimization. local minimum Step number 16 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00034 0.00215 0.00235 0.00509 0.01325 0.01527 0.01891 0.04455 0.04705 0.06788 0.07044 0.07103 0.07176 0.07444 0.07757 0.12955 0.15119 0.15916 0.16000 0.16000 0.16005 0.16012 0.16015 0.16220 0.16356 0.22078 0.22085 0.22211 0.22987 0.23160 0.24191 0.24946 0.25542 0.28389 0.29633 0.34225 0.34622 0.34713 0.36062 0.36177 0.36589 0.37237 0.37636 0.39635 0.42904 0.46373 0.54669 0.61581 -3.93608614e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.04078 2.59341 2.62430 2.64694 3.04691 2.72579 2.57014 2.48259 2.33654 2.33739 2.34071 2.06151 2.06402 2.07033 2.82222 2.07010 2.07092 2.05919 2.28995 2.10805 1.88510 1.86713 2.24806 2.16796 2.20981 1.85060 2.21875 1.87503 1.92900 1.93046 1.91453 1.88763 1.89931 1.90229 1.90608 1.92700 1.95104 1.88816 1.89453 1.89572 1.94679 2.14138 2.19500 1.95444 1.95445 1.89170 1.87876 1.89215 1.89051 -3.13594 -0.00224 -0.00839 3.12531 -0.08962 -3.14004 3.06427 0.01384 -0.00051 -3.13466 -2.08379 2.10940 0.01050 1.04867 -1.04132 -3.14022 0.48065 2.55466 -1.61611 -2.77091 -0.69690 1.41552 -0.01469 3.13226 -3.06450 0.08245 0.00960 -3.13755 -1.01496 1.09736 -3.10141 2.13278 -2.03809 0.04633 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 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 0.00000 -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 -0.00001 0.00002 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00003 0.00002 0.00001 0.00002 -0.00001 0.00003 -0.00002 0.00001 -0.00002 0.00001 0.00000 0.00001 -0.00005 0.00001 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 -0.00000 0.00002 -0.00001 0.00002 -0.00002 -0.00000 -0.00001 0.00002 -0.00000 -0.00006 -0.00003 -0.00010 0.00008 0.00005 0.00008 0.00013 0.00017 -0.00007 -0.00003 -0.00042 -0.00011 -0.00024 0.00007 0.00005 0.00001 0.00001 0.00001 0.00002 0.00006 0.00005 0.00006 -0.00008 -0.00004 -0.00004 -0.00044 -0.00041 -0.00040 -0.00003 -0.00007 0.00027 0.00024 -0.00001 0.00002 -0.00014 -0.00011 -0.00010 -0.00018 -0.00014 -0.00014 0.00001 -0.00001 -0.00000 0.00002 0.00001 -0.00003 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00002 0.00000 0.00001 -0.00002 -0.00002 -0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 -0.00002 0.00002 -0.00002 0.00001 0.00001 0.00001 0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00001 -0.00005 -0.00004 0.00004 -0.00003 0.00004 0.00003 -0.00001 0.00003 -0.00001 0.00007 0.00004 0.00007 -0.00009 -0.00004 -0.00007 0.00004 0.00003 0.00002 0.00001 -0.00003 -0.00000 -0.00001 0.00001 -0.00005 -0.00004 -0.00002 -0.00003 -0.00003 -0.00004 -0.00004 -0.00004 0.00005 -0.00004 0.00001 0.00003 -0.00006 -0.00002 -0.00004 -0.00009 -0.00001 -0.00007 0.00005 0.00011 0.00002 -0.00001 -0.00002 -0.00004 -0.00008 -0.00009 0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00002 -0.00001 0.00000 -0.00004 0.00003 -0.00002 0.00002 -0.00003 0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00000 -0.00001 -0.00005 -0.00002 0.00003 -0.00001 0.00002 0.00003 -0.00002 0.00004 -0.00002 0.00002 0.00001 -0.00003 -0.00001 0.00001 0.00000 0.00017 0.00020 -0.00005 -0.00002 -0.00044 -0.00012 -0.00025 0.00007 0.00001 -0.00002 -0.00001 -0.00002 -0.00001 0.00002 0.00002 0.00003 -0.00002 -0.00008 -0.00003 -0.00041 -0.00047 -0.00042 -0.00007 -0.00016 0.00025 0.00017 0.00004 0.00013 -0.00012 -0.00012 -0.00012 -0.00022 -0.00022 -0.00023 2.04079 2.59340 2.62431 2.64695 3.04691 2.72579 2.57014 2.48260 2.33654 2.33739 2.34071 2.06149 2.06401 2.07034 2.82223 2.07011 2.07092 2.05920 2.28995 2.10807 1.88509 1.86713 2.24803 2.16799 2.20979 1.85063 2.21871 1.87504 1.92901 1.93047 1.91452 1.88763 1.89932 1.90229 1.90603 1.92698 1.95107 1.88815 1.89454 1.89575 1.94677 2.14142 2.19498 1.95446 1.95446 1.89167 1.87874 1.89216 1.89051 -3.13577 -0.00204 -0.00844 3.12529 -0.09006 -3.14016 3.06402 0.01392 -0.00050 -3.13468 -2.08380 2.10939 0.01049 1.04870 -1.04130 -3.14020 0.48062 2.55458 -1.61614 -2.77132 -0.69737 1.41510 -0.01476 3.13210 -3.06425 0.08262 0.00964 -3.13742 -1.01508 1.09724 -3.10154 2.13256 -2.03831 0.04610 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.000541 0.000139 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.929043e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 3 4 4 5 6 6 6 8 8 8 14 15 15 15 2 3 4 5 6 8 14 14 7 12 13 9 10 11 15 16 17 18 1.0799 1.3724 1.3887 1.4007 1.6124 1.4424 1.3601 1.3137 1.2364 1.2369 1.2387 1.0909 1.0922 1.0956 1.4935 1.0955 1.0959 1.0897 -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 2 2 3 1 1 5 1 1 8 3 3 3 3 7 7 12 4 4 4 9 9 10 4 4 5 14 14 14 16 16 17 1 1 1 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 15 15 15 15 15 15 3 4 4 5 6 6 8 14 14 14 7 12 13 12 13 13 9 10 11 10 11 11 5 15 15 16 17 18 17 18 18 131.2045 120.7824 108.0085 106.9789 128.8046 124.2149 126.6128 106.0317 127.1249 107.4312 110.5234 110.6074 109.6944 108.1533 108.8226 108.9932 109.2105 110.4089 111.7861 108.1837 108.5483 108.6165 111.5429 122.692 125.7643 111.9813 111.9815 108.3863 107.6449 108.4124 108.3182 -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 2 2 4 4 2 2 3 3 1 6 1 1 1 5 5 5 1 1 1 14 14 14 1 1 8 8 3 3 4 4 4 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 14 14 14 14 14 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 5 6 5 6 8 14 8 14 14 14 7 12 13 7 12 13 9 10 11 9 10 11 5 15 5 15 4 15 16 17 18 16 17 -179.676 -0.1282 -0.4805 179.0673 -5.1349 -179.9113 175.5696 0.7932 -0.0291 -179.6029 -119.3924 120.8599 0.6014 60.0846 -59.6631 -179.9216 27.5391 146.3713 -92.596 -158.7615 -39.9293 81.1034 -0.8418 179.4654 -175.5829 4.7242 0.55 -179.7685 -58.1529 62.8738 -177.6979 122.1992 -116.7741 -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 1 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 7 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 5 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 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 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 18 18 18 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.87790000000001 AuxInfo=1/0/N:15,8,1,14,3,6,5,4/CRV:3.3,4.3,5.3,6.4,7.2/rA:18nC3HC3NN2B4HCHHHHHC3CHHH/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;s15;/rC:2.9403,1.7472,.8964;3.4878,2.4483,1.508;3.0252,.384,.7876;1.9391,2.1868,.0287;2.05,-.0208,-.1409;4.0198,-.6294,1.5491;4.6923,-1.2705,.7337;1.5232,3.5454,-.2105;2.3885,4.2078,-.1452;1.101,3.6207,-1.2143;.773,3.8788,.5155;3.3797,-1.4335,2.2379;4.7832,.0127,2.2827;1.4456,1.065,-.5488;.2972,1.0681,-1.5748;-.5628,1.5388,-1.1461;.6005,1.6069,-2.4481;.0559,.0608,-1.8431; 0.000000 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-0.00161 0.00514 0.00029 0.00025 -0.00034 -0.00132 -0.00082 -0.00442 -0.00391 0.00070 -0.00216 -0.00265 0.00619 -0.00042 0.02776 0.00584 -0.02942 0.00175 -0.00019 0.00767 -0.00297 -0.00254 0.01037 -0.00075 0.04828 0.00998 -0.05667 0.02119 0.02874 0.05504 -0.00757 -0.04005 0.01104 -0.00011 0.04429 0.00726 -0.05902 -0.42487 -0.52184 -0.43787 -0.02311 0.09634 -0.00000 -0.01230 0.02937 0.01181 -0.01562 -0.94299 -1.76742 -3.04936 -0.08880 -2.97628 -0.00079 0.00022 0.00048 -0.00132 0.00097 -0.00336 -0.00317 -0.00160 -0.00203 -0.00141 -0.00039 0.00023 -0.00083 -0.00019 0.00118 -0.00366 -0.00343 -0.00547 -0.00064 -0.00048 -0.00051 -0.00019 0.00112 0.00008 0.00018 0.00541 0.00577 0.00599 -0.00159 0.00636 -0.00003 -0.00232 -0.00213 -0.00151 0.00105 -0.00257 0.00123 0.00098 0.00548 -0.00253 0.00148 -0.01080 -0.00433 0.00669 0.00124 0.00841 0.06294 -0.01174 0.03201 -0.03031 -0.00030 -0.01317 -0.00135 0.00247 0.00168 -0.32066 -0.59558 -0.00676 -0.14434 0.18124 -0.01662 -0.00905 0.01303 0.00385 0.00906 -0.53033 -1.80566 1.10376 -2.51159 4.08197 0.00075 -0.00139 0.00032 0.00065 -0.00147 0.00022 0.00266 0.00166 0.00104 -0.00247 -0.00001 0.00042 0.00003 -0.00037 0.00007 0.00316 0.00953 -0.00034 0.00713 -0.00736 -0.00099 -0.00104 -0.00042 0.00042 0.00157 -0.00011 0.00238 -0.00280 0.00164 -0.00465 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 3 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 4 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 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 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 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 15 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 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 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 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|3 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|4 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|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 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 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|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10439 0.88467 0.19785 0.24169 0.19979 0.74833 0.47351 0.52480 0.47878 0.45279 0.26044 0.20729 0.29858 -0.06304 0.01834 0.02888 0.02881 0.01022 0.01174 0.01778 0.01473 0.01855 0.27202 0.49094 0.07475 -0.03595 0.00898 0.00758 0.00927 1.10468 0.88464 0.19348 0.23528 0.18238 0.76726 0.47246 0.53240 0.45207 0.50449 0.22843 0.15456 0.25106 0.06309 0.00339 -0.04551 -0.00888 0.01360 0.01410 0.01599 0.02142 0.01676 1.09527 0.89609 0.27377 0.24635 0.28140 0.84803 0.62369 0.57227 0.63648 0.61724 0.42358 0.29197 0.46512 -0.19430 -0.07901 -0.01274 -0.07162 0.00834 0.00402 0.00811 0.00927 0.00977 1.09565 0.89565 0.23305 0.29724 0.23280 0.88624 0.54106 0.64708 0.54009 0.79563 0.34266 0.38775 0.37878 -0.04515 -0.04186 -0.00797 -0.03037 0.00574 0.00382 0.00870 0.00726 0.01002 1.13178 0.85543 0.16520 0.16647 0.16561 0.58943 0.36914 0.37211 0.36963 0.29637 0.19524 0.20158 0.21144 0.04139 0.00659 0.02079 0.01127 0.00338 0.01742 0.01883 0.00377 0.01975 0.25715 0.54375 0.33793 0.02122 0.00386 0.00386 0.00424 1.10433 0.88500 0.22351 0.18907 0.22562 0.73587 0.53041 0.47019 0.53359 0.47084 0.33026 0.17382 0.33195 0.11154 0.00951 -0.00538 0.00691 0.01257 0.00959 0.01054 0.01341 0.01777 0.27229 0.48177 0.06016 0.00260 0.00932 0.00692 0.00556 0.27271 0.48336 0.06684 0.00339 0.00566 0.00366 0.01255 0.27244 0.48527 0.04319 -0.01315 0.00986 0.00357 0.00783 0.25704 0.54385 0.33792 0.02026 0.00351 0.00443 0.00400 0.25772 0.54529 0.36059 0.00694 0.00425 0.00335 0.00414 1.10445 0.88488 0.21122 0.21493 0.20521 0.76000 0.50118 0.48385 0.49418 0.35904 0.20239 0.08233 0.23265 -0.12984 0.08788 0.08020 0.04560 0.01661 0.01563 0.03159 0.02957 0.03201 1.10422 0.88504 0.21230 0.22283 0.21308 0.73128 0.51352 0.52575 0.51390 0.49007 0.27901 0.37624 0.28891 0.32392 0.00832 0.02141 -0.01259 0.01007 0.01073 0.00737 0.00961 0.00688 0.27026 0.48666 0.06027 0.00110 0.01010 0.00668 0.00584 0.27011 0.48430 0.05767 -0.00027 0.00529 0.00682 0.01056 0.27007 0.47231 0.04426 0.00245 0.00520 0.01237 0.00522 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C N N B H C H H H H H C C H H H -0.158912 0.172394 -0.057146 0.046887 -0.183888 -0.232618 -0.172008 -0.390908 0.161389 0.151815 0.190990 -0.171004 -0.182278 0.054426 -0.741881 0.159103 0.165521 0.188118 -1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.290316 -0.264240 -0.259765 -0.257850 -0.202853 0.071213 0.089011 0.100035 0.103930 0.119885 1.079767 1.293741 1.288571 1.177523 1.167381 0.131834 0.122682 0.121710 0.120517 0.162662 3.294578436071D+02 -18.8225 6.0019 -6.7860 20.8892 -130.1183 -50.8845 -67.3850 16.7840 -25.8394 3.9202 -47.3224 31.9114 15.4109 16.7840 -25.8394 3.9202 -696.0564 -132.4216 -64.9029 -127.3583 2.0134 -118.8807 -178.8872 -45.9898 -17.3389 18.3547 -3752.2510 -976.3391 -529.5073 -9.9853 -760.2064 -151.7440 79.2881 -407.9847 81.2538 -601.7524 -693.2508 -264.0554 102.2676 -110.3144 -42.4876 0 -330.9592809 7.731E-9 9.582E-6 -35.1830395,23.7253802,11.4576594,12.4784941,-19.2109548,2.9145795 C01 [X(C5H10B1N2)] -3.4228603 4.710813 -2.5672847 0.000003383 -0.000000782 0.000010232 0.000011068 0.000006578 -0.000013255 0.000009072 0.000005158 -0.000003863 0.000006482 -0.000008382 -0.000011510 0.000000224 0.000001561 -0.000002552 0.000014501 0.000010119 -0.000006345 0.000010744 0.000005921 -0.000011994 -0.000011503 -0.000000537 0.000006072 -0.000009291 -0.000007003 -0.000009075 -0.000008175 -0.000005674 0.000003559 -0.000006265 -0.000000582 0.000007604 0.000019941 0.000006070 -0.000003496 0.000016582 0.000010235 -0.000014494 -0.000006862 0.000011579 -0.000001197 -0.000013682 -0.000010245 0.000014983 -0.000009099 -0.000006885 0.000013129 -0.000019221 -0.000007364 0.000008644 -0.000007897 -0.000009767 0.000013559 98.87790000000001 AuxInfo=1/0/N:15,8,1,14,3,6,5,4/CRV:3.3,4.3,5.3,6.4,7.2/rA:18nC3HC3NN2B4HCHHHHHC3CHHH/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;s15;/rC:2.9719,1.7492,.8408;3.5567,2.4607,1.4048;3.0261,.3792,.7818;1.9708,2.1768,-.0216;2.0367,-.0309,-.1209;4.0158,-.6274,1.561;4.6896,-1.2818,.7569;1.5137,3.5326,-.204;2.3283,4.2203,.0273;1.213,3.6969,-1.2411;.6645,3.7666,.4476;3.3705,-1.4198,2.2578;4.7804,.0198,2.2895;1.4361,1.0501,-.5643;.3105,1.0832,-1.5454;-.5743,1.5839,-1.1375;.588,1.6006,-2.4707;.0413,.0571,-1.7942; Gaussian 16 GINC-IRENE3817 ZOUBRITL Me_H-H- ES64L-G16RevC.01 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 98.87790000000001 AuxInfo=1/0/N:15,8,1,14,3,6,5,4/CRV:3.3,4.3,5.3,6.4,7.2/rA:18nC3HC3NN2B4HCHHHHHC3CHHH/rB:s1;s1;s1;s3;s3;s6;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;s15;/rC:2.9719,1.7492,.8408;3.5567,2.4607,1.4048;3.0261,.3792,.7818;1.9708,2.1768,-.0216;2.0367,-.0309,-.1209;4.0158,-.6274,1.561;4.6896,-1.2818,.7569;1.5137,3.5326,-.204;2.3283,4.2203,.0273;1.213,3.6969,-1.2411;.6645,3.7666,.4476;3.3705,-1.4198,2.2578;4.7804,.0198,2.2895;1.4361,1.0501,-.5643;.3105,1.0832,-1.5454;-.5743,1.5839,-1.1375;.588,1.6006,-2.4707;.0413,.0571,-1.7942; Me_H-H- Redundant internal coordinates found in file. (old form). Charge = -1 Multiplicity = 1 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 3 4 4 5 6 6 6 8 8 8 14 15 15 15 2 3 4 5 6 8 14 14 7 12 13 9 10 11 15 16 17 18 1.0799 1.3724 1.3887 1.4007 1.6124 1.4424 1.3601 1.3137 1.2364 1.2369 1.2387 1.0909 1.0922 1.0956 1.4935 1.0955 1.0959 1.0897 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 2 2 3 1 1 5 1 1 8 3 3 3 3 7 7 12 4 4 4 9 9 10 4 4 5 14 14 14 16 16 17 1 1 1 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 15 15 15 15 15 15 3 4 4 5 6 6 8 14 14 14 7 12 13 12 13 13 9 10 11 10 11 11 5 15 15 16 17 18 17 18 18 131.2045 120.7824 108.0085 106.9789 128.8046 124.2149 126.6128 106.0317 127.1249 107.4312 110.5234 110.6074 109.6944 108.1533 108.8226 108.9932 109.2105 110.4089 111.7861 108.1837 108.5483 108.6165 111.5429 122.692 125.7643 111.9813 111.9815 108.3863 107.6449 108.4124 108.3182 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 2 2 4 4 2 2 3 3 1 6 1 1 1 5 5 5 1 1 1 14 14 14 1 1 8 8 3 3 4 4 4 5 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 14 14 14 14 14 14 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 15 5 6 5 6 8 14 8 14 14 14 7 12 13 7 12 13 9 10 11 9 10 11 5 15 5 15 4 15 16 17 18 16 17 18 -179.676 -0.1282 -0.4805 179.0673 -5.1349 -179.9113 175.5696 0.7932 -0.0291 -179.6029 -119.3924 120.8599 0.6014 60.0846 -59.6631 -179.9216 27.5391 146.3713 -92.596 -158.7615 -39.9293 81.1034 -0.8418 179.4654 -175.5829 4.7242 0.55 -179.7685 -58.1529 62.8738 -177.6979 122.1992 -116.7741 2.6542 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. local minimum 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. 0.00032 0.00143 0.00263 0.00442 0.01023 0.01359 0.01589 0.04356 0.04485 0.04902 0.04995 0.05669 0.05764 0.06137 0.06162 0.09748 0.10315 0.10591 0.12167 0.12346 0.12824 0.13076 0.13672 0.14790 0.15727 0.17621 0.18075 0.18404 0.18521 0.19553 0.20017 0.20932 0.22908 0.25338 0.32088 0.32777 0.33018 0.33236 0.33865 0.34281 0.34707 0.35068 0.37217 0.39247 0.41203 0.43831 0.47578 0.56716 Angle between quadratic step and forces= 74.44 degrees. 1 2 0.00017472 0.00000003 0.00000002 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 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 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 2.04078 2.59341 2.62430 2.64694 3.04691 2.72579 2.57014 2.48259 2.33654 2.33739 2.34071 2.06151 2.06402 2.07033 2.82222 2.07010 2.07092 2.05919 2.28995 2.10805 1.88510 1.86713 2.24806 2.16796 2.20981 1.85060 2.21875 1.87503 1.92900 1.93046 1.91453 1.88763 1.89931 1.90229 1.90608 1.92700 1.95104 1.88816 1.89453 1.89572 1.94679 2.14138 2.19500 1.95444 1.95445 1.89170 1.87876 1.89215 1.89051 -3.13594 -0.00224 -0.00839 3.12531 -0.08962 -3.14004 3.06427 0.01384 -0.00051 -3.13466 -2.08379 2.10940 0.01050 1.04867 -1.04132 -3.14022 0.48065 2.55466 -1.61611 -2.77091 -0.69690 1.41552 -0.01469 3.13226 -3.06450 0.08245 0.00960 -3.13755 -1.01496 1.09736 -3.10141 2.13278 -2.03809 0.04633 0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 0.00001 -0.00001 0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 0.00000 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 0.00000 -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 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00007 -0.00002 0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00000 -0.00005 -0.00002 0.00003 -0.00003 0.00002 0.00004 -0.00002 0.00005 -0.00004 0.00002 0.00003 -0.00002 -0.00003 0.00001 -0.00001 0.00025 0.00031 -0.00006 -0.00000 -0.00054 -0.00019 -0.00027 0.00008 0.00001 -0.00004 -0.00002 -0.00004 -0.00001 0.00004 0.00003 0.00005 -0.00001 -0.00008 -0.00002 -0.00043 -0.00051 -0.00045 -0.00008 -0.00022 0.00028 0.00014 0.00004 0.00018 -0.00016 -0.00016 -0.00016 -0.00031 -0.00032 -0.00032 0.00000 -0.00001 0.00002 0.00001 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00001 0.00000 -0.00000 0.00001 0.00000 0.00001 -0.00001 0.00000 -0.00007 0.00007 -0.00002 0.00002 -0.00003 0.00000 0.00003 0.00000 -0.00003 -0.00001 0.00001 -0.00000 -0.00005 -0.00002 0.00003 -0.00003 0.00002 0.00004 -0.00002 0.00005 -0.00004 0.00002 0.00003 -0.00002 -0.00003 0.00001 -0.00001 0.00025 0.00031 -0.00006 -0.00000 -0.00054 -0.00019 -0.00027 0.00008 0.00001 -0.00004 -0.00002 -0.00004 -0.00001 0.00004 0.00003 0.00005 -0.00001 -0.00008 -0.00002 -0.00043 -0.00051 -0.00045 -0.00008 -0.00022 0.00028 0.00014 0.00004 0.00018 -0.00016 -0.00016 -0.00016 -0.00031 -0.00032 -0.00032 2.04079 2.59340 2.62432 2.64696 3.04691 2.72579 2.57013 2.48261 2.33654 2.33739 2.34071 2.06149 2.06401 2.07034 2.82223 2.07010 2.07092 2.05920 2.28995 2.10806 1.88509 1.86714 2.24799 2.16803 2.20979 1.85062 2.21872 1.87503 1.92903 1.93047 1.91450 1.88762 1.89932 1.90229 1.90604 1.92698 1.95107 1.88813 1.89455 1.89575 1.94677 2.14143 2.19496 1.95446 1.95448 1.89168 1.87873 1.89216 1.89050 -3.13569 -0.00193 -0.00844 3.12531 -0.09016 -3.14023 3.06399 0.01393 -0.00050 -3.13471 -2.08381 2.10937 0.01048 1.04872 -1.04129 -3.14017 0.48064 2.55458 -1.61613 -2.77135 -0.69741 1.41507 -0.01477 3.13205 -3.06422 0.08260 0.00964 -3.13737 -1.01511 1.09719 -3.10158 2.13247 -2.03841 0.04601 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000013 0.000004 0.000596 0.000175 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.885982e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 1 1 1 3 3 4 4 5 6 6 6 8 8 8 14 15 15 15 2 3 4 5 6 8 14 14 7 12 13 9 10 11 15 16 17 18 1.0799 1.3724 1.3887 1.4007 1.6124 1.4424 1.3601 1.3137 1.2364 1.2369 1.2387 1.0909 1.0922 1.0956 1.4935 1.0955 1.0959 1.0897 -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 2 2 3 1 1 5 1 1 8 3 3 3 3 7 7 12 4 4 4 9 9 10 4 4 5 14 14 14 16 16 17 1 1 1 3 3 3 4 4 4 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 15 15 15 15 15 15 3 4 4 5 6 6 8 14 14 14 7 12 13 12 13 13 9 10 11 10 11 11 5 15 15 16 17 18 17 18 18 131.2045 120.7824 108.0085 106.9789 128.8046 124.2149 126.6128 106.0317 127.1249 107.4312 110.5234 110.6074 109.6944 108.1533 108.8226 108.9932 109.2105 110.4089 111.7861 108.1837 108.5483 108.6165 111.5429 122.692 125.7643 111.9813 111.9815 108.3863 107.6449 108.4124 108.3182 -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 2 2 4 4 2 2 3 3 1 6 1 1 1 5 5 5 1 1 1 14 14 14 1 1 8 8 3 3 4 4 4 5 5 1 1 1 1 1 1 1 1 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 14 14 14 14 14 3 3 3 3 4 4 4 4 5 5 6 6 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 15 15 15 15 15 5 6 5 6 8 14 8 14 14 14 7 12 13 7 12 13 9 10 11 9 10 11 5 15 5 15 4 15 16 17 18 16 17 -179.676 -0.1282 -0.4805 179.0673 -5.1349 -179.9113 175.5696 0.7932 -0.0291 -179.6029 -119.3924 120.8599 0.6014 60.0846 -59.6631 -179.9216 27.5391 146.3713 -92.596 -158.7615 -39.9293 81.1034 -0.8418 179.4654 -175.5829 4.7242 0.55 -179.7685 -58.1529 62.8738 -177.6979 122.1992 -116.7741 -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 1.079935 0.000000 1.372372 2.236580 0.000000 1.388719 2.151710 2.233910 0.000000 2.228914 3.293299 1.400701 2.210846 0.000000 2.693774 3.125879 1.612357 3.814366 2.664861 0.000000 3.484864 3.963469 2.350819 4.467548 3.061559 1.236444 0.000000 2.529523 2.812637 3.633660 1.442428 3.602613 5.165370 5.847041 0.000000 2.679971 2.549990 3.976227 2.075135 4.263722 5.357176 6.031610 1.090902 0.000000 3.349836 3.744532 4.287973 2.091017 3.978620 5.865695 6.392618 1.092232 1.768247 0.000000 3.089994 3.314486 4.142848 2.110427 4.077546 5.637105 6.463905 1.095573 1.775027 1.776865 0.000000 3.494166 3.977481 2.352327 4.482148 3.060449 1.236891 2.002913 5.833902 6.154000 6.563331 6.123496 0.000000 2.891449 2.870231 2.340950 4.229349 3.652527 1.238652 2.012787 5.406392 5.364183 6.221954 5.862705 2.015294 0.000000 2.195799 3.219252 2.188681 1.360061 1.313732 3.739747 4.215269 2.509673 3.346015 2.740991 2.999682 4.219795 4.515583 0.000000 3.635907 4.597590 3.644928 2.504865 2.499937 5.128757 5.483540 3.040786 4.047956 2.781787 3.361185 5.485621 5.984721 1.493453 0.000000 4.064016 4.929165 4.254180 2.841564 3.233900 5.765450 6.285626 3.004754 4.090546 2.769451 2.968379 6.009283 6.547060 2.157577 1.095450 0.000000 4.082995 4.956998 4.244384 2.870974 3.206518 5.741762 5.962214 3.118913 4.016405 2.509399 3.635082 6.262857 6.537192 2.157911 1.095882 1.768826 0.000000 4.288927 5.326229 3.955849 3.370253 2.605625 5.246195 5.468747 4.095878 5.087328 3.863571 4.378879 5.448252 6.256026 2.108181 1.089678 1.772420 1.771719 0.000000 3.8193493 1.6589112 1.1849366 1 -330.959280866 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111 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. Keep R1 ints in memory in canonical form, NReq=999772388. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.14D-14 1.75D-09 XBig12= 5.16D+01 1.92D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.14D-14 1.75D-09 XBig12= 8.75D+00 5.15D-01. 54 vectors produced by pass 2 Test12= 1.14D-14 1.75D-09 XBig12= 1.94D-01 5.83D-02. 54 vectors produced by pass 3 Test12= 1.14D-14 1.75D-09 XBig12= 2.27D-03 5.69D-03. 54 vectors produced by pass 4 Test12= 1.14D-14 1.75D-09 XBig12= 2.46D-05 5.37D-04. 54 vectors produced by pass 5 Test12= 1.14D-14 1.75D-09 XBig12= 1.68D-07 4.59D-05. 53 vectors produced by pass 6 Test12= 1.14D-14 1.75D-09 XBig12= 1.05D-09 3.19D-06. 22 vectors produced by pass 7 Test12= 1.14D-14 1.75D-09 XBig12= 6.52D-12 2.54D-07. 3 vectors produced by pass 8 Test12= 1.14D-14 1.75D-09 XBig12= 4.28D-14 2.14D-08. 1 vectors produced by pass 9 Test12= 1.14D-14 1.75D-09 XBig12= 2.55D-16 2.02D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 403 with 57 vectors. Isotropic polarizability for W= 0.000000 115.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 26 27 28 29 30 31 32 33 34 35 O O O O O V V V V V -0.290316 -0.264240 -0.259765 -0.257850 -0.202853 0.071213 0.089011 0.100035 0.103930 0.119885 1.079768 1.293745 1.288571 1.177519 1.167381 0.131834 0.122682 0.121710 0.120517 0.162662 3.294578443340D+02 PT14704S 2021-03-13T20:25:00.000 -10.21546 -10.18732 -6.66342 -1.04597 -0.90831 -0.80982 -0.76129 -0.71264 -0.61003 -0.57319 -0.53858 -0.51182 -0.47802 -0.45917 -0.45296 -0.44892 -0.41990 -0.41342 -0.40483 -0.29968 -0.29032 -0.26424 -0.25976 -0.25785 -0.20285 0.07121 0.08901 0.10003 0.10393 0.11989 0.12228 0.12815 0.13470 0.14114 0.14741 0.15162 0.16215 0.16767 0.17460 0.17708 0.18747 0.18955 0.19629 0.19904 0.20456 0.21113 0.21513 0.22351 0.22795 0.23868 0.23969 0.24707 0.25005 0.25955 0.26955 0.27350 0.27811 0.28946 0.29084 0.29142 0.30374 0.31909 0.32838 0.33642 0.34010 0.35387 0.36015 0.36908 0.37130 0.37257 0.38411 0.39237 0.39758 0.40687 0.41012 0.42834 0.43436 0.44263 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0.34266 0.38775 0.37878 -0.04515 -0.04186 -0.00797 -0.03037 0.00574 0.00382 0.00870 0.00726 0.01002 1.13178 0.85543 0.16520 0.16647 0.16561 0.58943 0.36914 0.37211 0.36963 0.29637 0.19524 0.20158 0.21144 0.04139 0.00659 0.02079 0.01127 0.00338 0.01742 0.01883 0.00377 0.01975 0.25715 0.54375 0.33793 0.02122 0.00386 0.00386 0.00424 1.10433 0.88500 0.22351 0.18907 0.22562 0.73587 0.53041 0.47019 0.53359 0.47084 0.33026 0.17382 0.33195 0.11154 0.00951 -0.00538 0.00691 0.01257 0.00959 0.01054 0.01341 0.01777 0.27229 0.48177 0.06016 0.00260 0.00932 0.00692 0.00556 0.27271 0.48336 0.06684 0.00339 0.00566 0.00366 0.01255 0.27244 0.48527 0.04319 -0.01315 0.00986 0.00357 0.00783 0.25704 0.54385 0.33792 0.02026 0.00351 0.00443 0.00400 0.25772 0.54529 0.36059 0.00694 0.00425 0.00335 0.00414 1.10445 0.88488 0.21122 0.21493 0.20521 0.76000 0.50118 0.48385 0.49418 0.35904 0.20239 0.08233 0.23265 -0.12984 0.08788 0.08020 0.04560 0.01661 0.01563 0.03159 0.02957 0.03201 1.10422 0.88504 0.21230 0.22283 0.21308 0.73128 0.51352 0.52575 0.51390 0.49007 0.27901 0.37624 0.28891 0.32392 0.00832 0.02141 -0.01259 0.01007 0.01073 0.00737 0.00961 0.00688 0.27026 0.48666 0.06027 0.00110 0.01010 0.00668 0.00584 0.27011 0.48430 0.05767 -0.00027 0.00529 0.00682 0.01056 0.27007 0.47231 0.04426 0.00245 0.00520 0.01237 0.00522 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 C H C N N B H C H H H H H C C H H H -0.158912 0.172394 -0.057146 0.046887 -0.183888 -0.232618 -0.172008 -0.390908 0.161389 0.151815 0.190990 -0.171004 -0.182278 0.054426 -0.741881 0.159103 0.165521 0.188118 -1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 8 14 15 C C N N B C C C 0.013482 -0.057146 0.046887 -0.183888 -0.757909 0.113286 0.054426 -0.229139 -1.00000 111.961 -8.891 130.600 20.780 -2.774 105.147 98.054 -2.632 116.363 12.469 1.103 94.619 -41.9042 0.0002 0.0004 0.0005 22.6664 48.2977 66.7117 138.8482 147.1452 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 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 66.4016 138.2149 147.1261 178.8393 202.0005 236.9965 283.3328 296.0839 460.9339 547.7984 634.9623 655.3120 681.6270 711.8127 791.7339 860.1520 914.5463 992.3880 1013.3168 1058.5655 1066.8981 1140.9799 1146.0806 1162.9286 1185.6649 1192.6096 1217.3649 1273.5577 1391.0510 1404.2731 1454.1105 1472.6340 1481.4269 1493.9734 1503.6974 1526.7393 1557.4738 1579.9691 2251.4127 2290.6954 2307.8992 3027.2005 3029.4514 3080.6546 3102.3911 3139.3701 3151.0221 3252.2178 1.0578 1.3803 1.7297 1.1010 2.7131 2.4623 2.6596 3.0228 2.6388 3.6134 2.9940 4.1776 4.0482 1.3172 3.3040 1.4409 1.7475 6.1856 1.6188 1.4755 1.6812 1.3373 1.2881 1.0939 1.1609 1.4783 2.2917 6.0640 4.9817 1.2872 1.4627 1.2246 1.0486 1.0599 1.3812 2.0868 3.5988 6.4324 1.0843 1.0919 1.0661 1.0401 1.0411 1.1009 1.0958 1.1033 1.0976 1.0969 0.0027 0.0155 0.0221 0.0207 0.0652 0.0815 0.1258 0.1561 0.3303 0.6389 0.7112 1.0570 1.1082 0.3932 1.2202 0.6281 0.8612 3.5892 0.9793 0.9741 1.1275 1.0257 0.9969 0.8716 0.9615 1.2388 2.0010 5.7949 5.6795 1.4956 1.8223 1.5647 1.3559 1.3937 1.8400 2.8660 5.1434 9.4606 3.2382 3.3756 3.3457 5.6157 5.6294 6.1556 6.2139 6.4066 6.4207 6.8356 0.7399 0.8817 0.5440 0.0880 0.6277 5.9299 2.3996 4.0600 3.1358 10.0604 3.0004 3.5062 11.6580 47.0303 0.2051 28.6913 10.6293 9.4191 8.2265 1.9798 17.4046 77.3567 26.6834 12.9177 31.5663 45.0189 3.9167 8.6672 13.0268 0.6800 59.4443 61.8419 9.0095 8.7805 6.1033 30.6349 60.1435 30.3972 509.3260 545.6262 483.9343 47.2193 124.7348 38.4395 30.3611 20.8656 11.9201 9.0369 0.00 -0.00 0.01 0.00 -0.00 0.00 0.01 -0.00 -0.00 -0.01 -0.00 0.02 0.00 -0.00 0.00 0.02 -0.00 -0.02 0.01 -0.00 -0.02 0.00 -0.01 -0.04 -0.16 -0.00 0.50 0.54 0.13 -0.18 -0.36 -0.15 -0.46 0.03 -0.00 -0.01 0.03 -0.00 -0.03 -0.01 -0.00 0.01 -0.01 0.02 0.02 0.02 0.07 0.02 0.01 -0.01 0.01 -0.06 0.03 0.04 -0.04 0.00 0.05 -0.05 0.00 0.05 -0.01 0.00 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0.08 0.06 -0.11 -0.20 0.06 0.11 -0.33 -0.35 -0.08 -0.14 0.10 -0.03 0.01 0.05 0.09 -0.03 -0.08 -0.04 -0.18 -0.18 0.17 0.10 0.01 0.27 -0.04 -0.22 -0.01 -0.09 -0.05 0.04 -0.11 -0.08 -0.06 -0.08 -0.03 -0.02 -0.06 -0.01 -0.11 -0.07 -0.00 0.13 0.18 0.08 0.24 0.17 0.18 0.09 -0.01 0.08 0.15 -0.11 0.15 0.11 0.10 0.10 0.11 0.01 0.10 0.32 0.19 0.27 0.02 0.50 -0.08 -0.08 -0.03 -0.00 -0.01 0.09 -0.08 -0.03 0.06 -0.10 0.09 0.21 0.01 -0.01 0.13 -0.24 -0.05 -0.03 0.10 -0.04 -0.04 0.11 -0.06 -0.03 0.10 0.09 -0.03 -0.06 -0.00 -0.03 0.01 0.07 -0.00 -0.00 -0.02 0.05 -0.12 -0.12 -0.11 -0.13 -0.22 0.06 -0.29 -0.26 -0.27 -0.11 -0.10 -0.19 -0.07 0.22 -0.05 0.09 0.15 0.04 -0.13 0.09 -0.01 -0.06 -0.00 0.21 0.06 0.12 0.27 0.26 -0.07 0.32 0.10 -0.18 0.29 -0.05 0.14 0.01 -0.11 0.16 0.01 -0.13 0.13 -0.00 -0.11 -0.10 -0.02 0.14 0.01 -0.01 0.02 -0.03 -0.04 0.05 0.11 -0.11 0.22 -0.11 -0.06 -0.09 -0.11 0.00 -0.26 -0.15 -0.27 -0.12 -0.09 0.06 -0.12 -0.23 0.03 -0.07 -0.16 -0.07 0.22 -0.10 -0.02 0.16 0.07 0.14 -0.03 -0.01 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