Gaussian 16 GINC-IRENE3748 ZOUBRITL OCHO_H-H+ ES64L-G16RevC.01 12-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # opt=maxstep=8 freq wb97xd/genecp scrf=(solvent=toluene,pcm)nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 130.8767 1 1 AuxInfo=1/0/N:8,1,16,3,14,6,5,4,17,15/CRV:2.3,3.3,4.3,5.3,9.1/rA:18nC3HC3NNBHCHHHHHC3OC3O1H/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s16;s16;/rC:2.5958,1.6027,1.0926;2.5517,2.0924,2.0519;3.1591,.4021,.7495;2.0438,2.162,-.0286;2.9143,.2829,-.6157;3.9022,-.6242,1.6212;3.203,-.496,-1.1917;1.3212,3.4348,-.0876;1.1852,3.7138,-1.1296;.352,3.3243,.396;1.9098,4.1986,.4159;4.0331,-.3856,2.777;4.3224,-1.621,1.1273;2.2513,1.3357,-1.0573;1.8253,1.5637,-2.4032;2.2465,.5604,-3.214;2.8977,-.3502,-2.7038;1.9324,.7086,-4.261; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=OCHO_H-H+.log nprocshared=64 mem=60GB chk=OCHO_H-H+.chk # opt=maxstep=8 freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm p 1/6=300,8=8,18=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=8,18=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=8,18=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 OCHO_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 5 6 6 8 8 8 14 15 16 16 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 16 17 18 1.0779 1.3699 1.3692 1.3921 1.5379 1.4648 1.3357 1.0109 1.3202 1.1874 1.1892 1.0873 1.0888 1.0878 1.43 1.357 1.2303 1.1031 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 2 2 3 1 1 5 1 1 8 3 3 7 3 3 12 4 4 4 9 9 10 4 4 5 14 15 15 17 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 15 16 16 16 3 4 4 5 6 6 8 14 14 7 14 14 12 13 13 9 10 11 10 11 11 5 15 15 16 17 18 18 129.6389 121.7804 108.5807 104.382 129.9065 125.7114 125.9284 108.3809 125.677 125.0656 110.3723 124.562 118.0956 119.6517 122.2526 108.8621 109.4545 108.9417 109.8969 109.3322 110.3259 108.284 125.4442 126.2718 110.6079 117.632 112.2947 130.0733 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 D35 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 7 4 5 14 14 15 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 5 5 14 14 15 15 16 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 16 16 17 5 6 5 6 8 14 8 14 7 14 7 14 12 13 12 13 9 10 11 9 10 11 5 15 5 15 4 15 4 15 16 16 17 18 18 -179.9666 0.0971 0.0095 -179.9269 -1.2702 -179.9829 178.7515 0.0387 179.8141 -0.0558 -0.246 179.8841 0.0668 179.9781 -179.8573 0.0541 168.3171 -71.5443 49.1666 -13.1868 106.9518 -132.3373 -0.0737 -179.9884 -178.7906 1.2947 0.0814 179.9952 -179.7893 0.1245 177.2602 -2.6393 0.0023 179.9996 179.9967 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|estimate D2E/DX2 Berny optimization. local minimum Step number 34 out of a maximum of 108 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00062 0.00397 0.00730 0.00856 0.01403 0.02040 0.02334 0.02374 0.02897 0.03603 0.04103 0.04768 0.05524 0.07793 0.08281 0.11971 0.13617 0.15957 0.16002 0.16104 0.16489 0.17008 0.20240 0.22136 0.22977 0.23475 0.24560 0.25120 0.25522 0.25602 0.28104 0.29147 0.31698 0.33645 0.35022 0.35264 0.36027 0.36291 0.38425 0.41623 0.44112 0.45876 0.47612 0.52137 0.58270 0.61957 0.87147 1.00168 -2.47163411e-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 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 2.03671 2.58152 2.59325 2.64622 2.89893 2.76859 2.53063 1.91300 2.49792 2.24445 2.24740 2.05631 2.05738 2.05371 2.50361 2.62934 2.23463 2.06160 2.26168 2.11904 1.90247 1.82857 2.26392 2.19070 2.22199 1.87739 2.18375 2.21185 1.90840 2.16293 2.05601 2.09065 2.13653 1.91192 1.91473 1.88175 1.92406 1.91222 1.91867 1.90794 2.09546 2.27978 2.11286 2.15484 1.88209 2.24625 3.13813 -0.00600 -0.00173 3.13733 -0.00626 -3.13653 3.13377 0.00350 3.14061 -0.00068 0.00141 -3.13988 0.00357 -3.13748 -3.14103 0.00111 2.24602 -1.92291 0.16624 -0.90878 1.20548 -2.98855 -0.00393 3.13917 -3.13451 0.00859 0.00289 -3.14042 -3.13840 0.00147 3.12869 -0.01102 0.00144 -3.14045 3.14123 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 -0.00001 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 -0.00001 -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 0.00001 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 0.00001 -0.00001 -0.00000 0.00000 -0.00000 -0.00002 0.00000 -0.00001 0.00000 0.00004 0.00001 0.00003 0.00001 -0.00007 0.00001 -0.00009 -0.00000 -0.00001 0.00000 0.00001 0.00002 -0.00013 -0.00014 -0.00014 -0.00010 -0.00011 -0.00011 -0.00000 -0.00002 -0.00003 -0.00004 -0.00001 0.00001 0.00008 0.00010 -0.00016 -0.00018 0.00005 0.00005 -0.00001 0.00000 0.00000 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00002 -0.00000 0.00000 -0.00000 0.00000 0.00003 -0.00000 -0.00003 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00002 0.00001 0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00001 0.00026 -0.00005 0.00021 -0.00013 -0.00002 -0.00009 0.00002 -0.00016 0.00007 -0.00041 -0.00019 -0.00025 -0.00025 0.00007 0.00007 0.00011 0.00008 0.00009 -0.00002 -0.00005 -0.00004 0.00002 -0.00005 0.00013 0.00006 -0.00005 0.00002 0.00016 0.00024 0.00015 0.00007 -0.00020 -0.00020 -0.00001 0.00000 0.00001 -0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00000 -0.00002 0.00003 -0.00000 0.00000 -0.00000 0.00000 0.00004 0.00000 -0.00004 -0.00001 0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00000 -0.00001 0.00002 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00001 -0.00002 -0.00001 0.00001 0.00000 -0.00002 0.00026 -0.00007 0.00022 -0.00009 -0.00001 -0.00005 0.00003 -0.00023 0.00008 -0.00050 -0.00019 -0.00026 -0.00025 0.00008 0.00009 -0.00002 -0.00006 -0.00005 -0.00012 -0.00016 -0.00015 0.00002 -0.00007 0.00010 0.00002 -0.00006 0.00003 0.00024 0.00033 -0.00001 -0.00011 -0.00015 -0.00016 -0.00001 2.03671 2.58153 2.59324 2.64622 2.89893 2.76858 2.53064 1.91300 2.49791 2.24445 2.24740 2.05629 2.05739 2.05372 2.50361 2.62935 2.23463 2.06160 2.26165 2.11907 1.90246 1.82857 2.26392 2.19070 2.22203 1.87739 2.18371 2.21184 1.90841 2.16294 2.05602 2.09065 2.13652 1.91192 1.91472 1.88177 1.92404 1.91223 1.91866 1.90794 2.09545 2.27980 2.11283 2.15483 1.88210 2.24625 3.13810 -0.00573 -0.00180 3.13755 -0.00635 -3.13653 3.13372 0.00354 3.14038 -0.00060 0.00091 -3.14007 0.00331 -3.13773 -3.14095 0.00120 2.24599 -1.92297 0.16619 -0.90890 1.20532 -2.98870 -0.00391 3.13910 -3.13441 0.00861 0.00283 -3.14039 -3.13816 0.00181 3.12868 -0.01114 0.00130 -3.14060 3.14122 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000007 0.000002 0.000468 0.000128 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.879281e-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 5 6 6 8 8 8 14 15 16 16 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 16 17 18 1.0778 1.3661 1.3723 1.4003 1.534 1.4651 1.3391 1.0123 1.3218 1.1877 1.1893 1.0882 1.0887 1.0868 1.3249 1.3914 1.1825 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 8 3 3 7 3 3 12 4 4 4 9 9 10 4 4 5 14 15 15 17 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 15 16 16 16 3 4 4 5 6 6 8 14 14 7 14 14 12 13 13 9 10 11 10 11 11 5 15 15 16 17 18 18 129.5845 121.4121 109.0033 104.7691 129.713 125.5177 127.3106 107.5665 125.1195 126.7299 109.3435 123.9266 117.8007 119.7853 122.414 109.5449 109.7061 107.8164 110.2404 109.5619 109.9314 109.3172 120.0609 130.6218 121.0578 123.4635 107.8358 128.7007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 7 4 5 14 14 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 5 5 14 14 15 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 16 16 5 6 5 6 8 14 8 14 7 14 7 14 12 13 12 13 9 10 11 9 10 11 5 15 5 15 4 15 4 15 16 16 17 18 179.8015 -0.3435 -0.0992 179.7557 -0.3586 -179.7097 179.5517 0.2007 179.9436 -0.0387 0.0807 -179.9016 0.2044 -179.7641 -179.9679 0.0636 128.6873 -110.1746 9.525 -52.069 69.069 -171.2314 -0.2253 179.8611 -179.5943 0.4921 0.1657 -179.9328 -179.8172 0.0843 179.2609 -0.6317 0.0828 -179.9343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 8 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 8 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 0 130.8767 AuxInfo=1/0/N:8,1,16,3,14,6,5,4,17,15/CRV:2.3,3.3,4.3,5.3,9.1/rA:18nC3HC3NNBHCHHHHHC3OC3O1H/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s16;s16;/rC:2.5958,1.6027,1.0926;2.5517,2.0924,2.0519;3.1591,.4021,.7495;2.0438,2.162,-.0286;2.9143,.2829,-.6157;3.9022,-.6242,1.6212;3.203,-.496,-1.1917;1.3212,3.4348,-.0876;1.1852,3.7139,-1.1296;.352,3.3243,.396;1.9098,4.1986,.4159;4.0331,-.3856,2.777;4.3224,-1.621,1.1273;2.2513,1.3357,-1.0573;1.8252,1.5637,-2.4032;2.2465,.5604,-3.214;2.8977,-.3502,-2.7038;1.9324,.7086,-4.261; 0.000000 1.077937 0.000000 1.369875 2.218680 0.000000 1.369242 2.142766 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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 O 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 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 17 O 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 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 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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 O 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 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|17 O 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10451 0.88451 0.18504 0.22913 0.21745 0.76694 0.45766 0.51688 0.49644 0.46464 0.26166 0.19171 0.15872 -0.31339 0.00826 0.02011 0.07188 0.01682 0.01453 0.02362 0.01275 0.00865 0.26618 0.47217 -0.02070 -0.10983 0.00513 0.00679 0.01387 1.10447 0.88464 0.20446 0.23469 0.19133 0.75517 0.50404 0.53830 0.46664 0.49343 0.32457 0.20903 0.09530 0.40020 -0.04054 -0.12820 -0.11605 0.02815 0.01420 0.01336 0.00756 0.01008 1.09528 0.89601 0.28113 0.26341 0.25584 0.85283 0.63977 0.60564 0.58891 0.63822 0.48562 0.37046 0.32753 -0.24278 -0.04071 -0.00953 0.00445 0.00662 0.00768 0.01354 0.00641 0.00548 1.09524 0.89591 0.27817 0.26739 0.26149 0.84987 0.63313 0.60782 0.60303 0.65001 0.47165 0.36366 0.34016 -0.21719 -0.01686 0.05529 -0.02381 0.00634 0.00598 0.01104 0.00507 0.00457 1.13282 0.85400 0.06871 0.17545 0.21090 0.67839 0.15441 0.35625 0.42150 0.48793 0.04657 0.14416 0.22225 0.08019 0.00142 0.02059 -0.01307 0.01175 0.00753 0.01686 0.00878 0.00822 0.25578 0.36436 -0.08552 -0.00244 0.01065 0.01822 0.01336 1.10436 0.88490 0.21920 0.18056 0.23781 0.74002 0.52840 0.45396 0.55970 0.51014 0.29201 0.16324 0.34182 0.12342 -0.00377 -0.00789 -0.00493 0.01108 0.00483 0.01059 0.01499 0.01529 0.26925 0.46980 0.01561 -0.01114 0.00546 0.00656 0.01023 0.26945 0.46723 0.00076 -0.01722 0.01350 0.00321 0.00532 0.26924 0.47375 0.01794 0.00880 0.00453 0.00672 0.01117 0.26169 0.55468 0.14463 -0.01184 0.00112 0.00251 0.01086 0.26162 0.55570 0.14998 0.03302 0.00228 0.00879 0.00344 1.10447 0.88495 0.19928 0.22015 0.20767 0.76472 0.48938 0.50271 0.48371 0.23575 0.18921 0.11524 -0.06821 0.09799 0.05148 0.05814 0.26447 0.04278 0.03817 0.05068 0.02577 0.02151 1.08451 0.90865 0.35437 0.34846 0.26865 0.99905 0.74625 0.73850 0.60608 0.81936 0.57496 0.51725 0.30840 -0.13168 -0.02440 -0.03230 -0.01461 0.00338 0.00363 0.00472 0.00212 0.00179 1.10492 0.88441 0.17951 0.21767 0.20473 0.79347 0.41894 0.45519 0.49588 0.42259 0.17571 0.07183 0.16242 0.01452 0.01380 0.01226 0.01583 0.02245 0.02868 0.07371 0.03554 0.02517 1.08457 0.90867 0.28529 0.30685 0.37180 1.01315 0.60980 0.64613 0.76068 0.87364 0.43423 0.35285 0.58929 -0.02319 -0.00172 -0.01064 -0.00897 0.00230 0.00100 0.00321 0.00584 0.00617 0.26533 0.47337 0.00077 -0.02525 0.00569 0.00448 0.01312 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 O C O H 0.201489 0.366396 -0.194855 -0.051830 -0.147963 -0.095610 0.425577 -0.379755 0.234225 0.257750 0.207858 0.036356 -0.014824 0.019989 -0.087131 0.170767 -0.210928 0.262487 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 32 33 34 35 36 37 38 39 40 41 O O O O O V V V V V -0.528957 -0.499273 -0.498679 -0.494400 -0.429695 -0.081791 -0.055325 -0.008927 -0.000663 0.009895 1.233117 1.562004 1.435023 1.915577 1.467984 1.168977 1.771263 0.210231 1.804069 0.144444 4.781542031416D+02 10.1977 8.3297 -3.1825 13.5464 -30.9367 -33.2301 -35.8992 13.8721 -2.9763 -4.3261 2.4186 0.1252 -2.5438 13.8721 -2.9763 -4.3261 -357.6948 -96.3500 37.9606 -106.4668 -32.1277 32.6713 -110.8958 -18.7779 36.1969 -7.8281 -2219.0743 -684.7197 -880.5493 -251.2266 143.7887 -178.9592 95.5282 61.3492 -14.6642 -503.6226 -557.3108 -316.4806 13.3798 50.6559 -10.8153 0 -479.9218736 8.822E-9 1.05E-5 1.7981898,0.0930862,-1.891276,10.3135602,-2.2128386,-3.2163479 C01 [X(C5H8B1N2O2)] -0.6578881 1.2734911 0.1330342 -0.000005847 -0.000006631 -0.000002490 0.000014825 -0.000010450 0.000004646 0.000018570 -0.000000972 -0.000010416 0.000006486 -0.000000281 0.000015257 -0.000020123 -0.000000874 -0.000003137 -0.000006173 -0.000016027 -0.000009822 -0.000001637 0.000004226 -0.000011526 0.000014507 0.000003611 0.000007018 0.000002665 0.000003148 0.000015462 0.000005744 0.000005338 0.000014267 0.000011299 -0.000000052 0.000018056 0.000008499 -0.000018041 -0.000011986 -0.000002344 -0.000012252 -0.000018241 0.000000965 -0.000004208 -0.000005978 -0.000002682 0.000010109 0.000002023 -0.000012367 0.000009836 0.000002627 -0.000016604 0.000017474 -0.000006286 -0.000015783 0.000016045 0.000000526 130.8767 AuxInfo=1/0/N:8,1,16,3,14,6,5,4,17,15/CRV:2.3,3.3,4.3,5.3,9.1/rA:18nC3HC3NNBHCHHHHHC3OC3O1H/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s16;s16;/rC:2.6392,1.6089,1.1101;2.589,2.1392,2.0471;3.21,.4015,.8227;2.0808,2.1228,-.0333;2.9692,.209,-.5433;3.9619,-.5706,1.7408;3.2531,-.586,-1.1019;1.36,3.3901,-.1776;1.7815,3.9564,-1.0057;.3039,3.1936,-.3546;1.483,3.9496,.7459;4.0873,-.2692,2.8827;4.3955,-1.5856,1.298;2.2978,1.2432,-1.0196;1.8547,1.4948,-2.2425;2.0816,.6028,-3.2859;2.6688,-.4155,-3.1571;1.6297,1.0203,-4.1868; Gaussian 16 GINC-IRENE3748 ZOUBRITL OCHO_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 0 130.8767 AuxInfo=1/0/N:8,1,16,3,14,6,5,4,17,15/CRV:2.3,3.3,4.3,5.3,9.1/rA:18nC3HC3NNBHCHHHHHC3OC3O1H/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s16;s16;/rC:2.6392,1.6089,1.1101;2.589,2.1392,2.0471;3.21,.4015,.8227;2.0808,2.1228,-.0333;2.9692,.209,-.5433;3.9619,-.5706,1.7408;3.2531,-.586,-1.1019;1.36,3.3901,-.1776;1.7815,3.9564,-1.0057;.3039,3.1936,-.3546;1.483,3.9496,.7459;4.0873,-.2692,2.8827;4.3955,-1.5856,1.298;2.2978,1.2432,-1.0196;1.8547,1.4948,-2.2425;2.0816,.6028,-3.2859;2.6688,-.4155,-3.1571;1.6297,1.0203,-4.1868; OCHO_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 5 6 6 8 8 8 14 15 16 16 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 16 17 18 1.0778 1.3661 1.3723 1.4003 1.534 1.4651 1.3391 1.0123 1.3218 1.1877 1.1893 1.0882 1.0887 1.0868 1.3249 1.3914 1.1825 1.0909 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 2 2 3 1 1 5 1 1 8 3 3 7 3 3 12 4 4 4 9 9 10 4 4 5 14 15 15 17 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 15 16 16 16 3 4 4 5 6 6 8 14 14 7 14 14 12 13 13 9 10 11 10 11 11 5 15 15 16 17 18 18 129.5845 121.4121 109.0033 104.7691 129.713 125.5177 127.3106 107.5665 125.1195 126.7299 109.3435 123.9266 117.8007 119.7853 122.414 109.5449 109.7061 107.8164 110.2404 109.5619 109.9314 109.3172 120.0609 130.6218 121.0578 123.4635 107.8358 128.7007 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 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 7 4 5 14 14 15 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 5 5 14 14 15 15 16 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 16 16 17 5 6 5 6 8 14 8 14 7 14 7 14 12 13 12 13 9 10 11 9 10 11 5 15 5 15 4 15 4 15 16 16 17 18 18 179.8015 -0.3435 -0.0992 179.7557 -0.3586 -179.7097 179.5517 0.2007 179.9436 -0.0387 0.0807 -179.9016 0.2044 -179.7641 -179.9679 0.0636 128.6873 -110.1746 9.525 -52.069 69.069 -171.2314 -0.2253 179.8611 -179.5943 0.4921 0.1657 -179.9328 -179.8172 0.0843 179.2609 -0.6317 0.0828 -179.9343 179.9792 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. 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. 0.00063 0.00386 0.00661 0.00814 0.00991 0.01275 0.01621 0.02178 0.02902 0.04289 0.04702 0.04903 0.05384 0.06025 0.06100 0.07203 0.08396 0.10702 0.11231 0.12293 0.12692 0.13493 0.15884 0.18428 0.19507 0.19932 0.23052 0.23800 0.25042 0.25111 0.26272 0.28502 0.28848 0.33214 0.35004 0.35324 0.35374 0.35772 0.37644 0.38269 0.41229 0.41412 0.44888 0.47206 0.50218 0.58900 0.72144 0.99054 Angle between quadratic step and forces= 59.96 degrees. 1 2 0.00019084 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 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 2.03671 2.58152 2.59325 2.64622 2.89893 2.76859 2.53063 1.91300 2.49792 2.24445 2.24740 2.05631 2.05738 2.05371 2.50361 2.62934 2.23463 2.06160 2.26168 2.11904 1.90247 1.82857 2.26392 2.19070 2.22199 1.87739 2.18375 2.21185 1.90840 2.16293 2.05601 2.09065 2.13653 1.91192 1.91473 1.88175 1.92406 1.91222 1.91867 1.90794 2.09546 2.27978 2.11286 2.15484 1.88209 2.24625 3.13813 -0.00600 -0.00173 3.13733 -0.00626 -3.13653 3.13377 0.00350 3.14061 -0.00068 0.00141 -3.13988 0.00357 -3.13748 -3.14103 0.00111 2.24602 -1.92291 0.16624 -0.90878 1.20548 -2.98855 -0.00393 3.13917 -3.13451 0.00859 0.00289 -3.14042 -3.13840 0.00147 3.12869 -0.01102 0.00144 -3.14045 3.14123 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 -0.00001 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 -0.00001 -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 -0.00002 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00040 -0.00007 0.00033 -0.00003 -0.00002 0.00003 0.00004 -0.00025 0.00008 -0.00063 -0.00030 -0.00037 -0.00035 0.00010 0.00012 -0.00012 -0.00013 -0.00015 -0.00013 -0.00015 -0.00016 0.00001 -0.00006 0.00002 -0.00005 -0.00006 0.00003 0.00026 0.00034 0.00019 0.00009 -0.00037 -0.00036 0.00001 0.00000 0.00000 -0.00002 -0.00000 -0.00000 -0.00001 0.00002 -0.00000 -0.00001 -0.00000 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00002 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00001 -0.00001 0.00000 0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00000 0.00040 -0.00007 0.00033 -0.00003 -0.00002 0.00003 0.00004 -0.00025 0.00008 -0.00063 -0.00030 -0.00037 -0.00035 0.00010 0.00012 -0.00012 -0.00013 -0.00015 -0.00013 -0.00015 -0.00016 0.00001 -0.00006 0.00002 -0.00005 -0.00006 0.00003 0.00026 0.00034 0.00019 0.00009 -0.00037 -0.00036 0.00001 2.03671 2.58153 2.59324 2.64622 2.89893 2.76858 2.53064 1.91300 2.49791 2.24445 2.24740 2.05630 2.05738 2.05372 2.50361 2.62933 2.23463 2.06160 2.26165 2.11906 1.90247 1.82856 2.26392 2.19070 2.22200 1.87739 2.18373 2.21185 1.90841 2.16292 2.05602 2.09064 2.13652 1.91194 1.91472 1.88176 1.92404 1.91223 1.91866 1.90794 2.09546 2.27979 2.11284 2.15483 1.88211 2.24624 3.13813 -0.00560 -0.00180 3.13766 -0.00629 -3.13655 3.13380 0.00354 3.14036 -0.00060 0.00078 -3.14018 0.00320 -3.13783 -3.14093 0.00123 2.24590 -1.92304 0.16609 -0.90891 1.20533 -2.98871 -0.00392 3.13911 -3.13449 0.00854 0.00284 -3.14039 -3.13815 0.00181 3.12888 -0.01093 0.00108 -3.14081 3.14124 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000008 0.000002 0.000809 0.000191 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -6.922626e-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 5 6 6 8 8 8 14 15 16 16 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 16 17 18 1.0778 1.3661 1.3723 1.4003 1.534 1.4651 1.3391 1.0123 1.3218 1.1877 1.1893 1.0882 1.0887 1.0868 1.3249 1.3914 1.1825 1.0909 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 3 1 1 5 1 1 8 3 3 7 3 3 12 4 4 4 9 9 10 4 4 5 14 15 15 17 1 1 1 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 8 8 8 14 14 14 15 16 16 16 3 4 4 5 6 6 8 14 14 7 14 14 12 13 13 9 10 11 10 11 11 5 15 15 16 17 18 18 129.5845 121.4121 109.0033 104.7691 129.713 125.5177 127.3106 107.5665 125.1195 126.7299 109.3435 123.9266 117.8007 119.7853 122.414 109.5449 109.7061 107.8164 110.2404 109.5619 109.9314 109.3172 120.0609 130.6218 121.0578 123.4635 107.8358 128.7007 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 4 4 2 2 3 3 1 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 7 4 5 14 14 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 5 5 14 14 15 15 3 3 3 3 4 4 4 4 5 5 5 5 6 6 6 6 8 8 8 8 8 8 14 14 14 14 14 14 14 14 15 15 16 16 5 6 5 6 8 14 8 14 7 14 7 14 12 13 12 13 9 10 11 9 10 11 5 15 5 15 4 15 4 15 16 16 17 18 179.8015 -0.3435 -0.0992 179.7557 -0.3586 -179.7097 179.5517 0.2007 179.9436 -0.0387 0.0807 -179.9016 0.2044 -179.7641 -179.9679 0.0636 128.6873 -110.1746 9.525 -52.069 69.069 -171.2314 -0.2253 179.8611 -179.5943 0.4921 0.1657 -179.9328 -179.8172 0.0843 179.2609 -0.6317 0.0828 -179.9343 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.077781 0.000000 1.366084 2.214542 0.000000 1.372291 2.141613 2.229403 0.000000 2.191437 3.252715 1.400319 2.170646 0.000000 2.626305 3.053102 1.534049 3.733600 2.609629 0.000000 3.176135 4.217119 2.163609 3.139075 1.012315 2.929758 0.000000 2.543011 2.832714 3.654325 1.465074 3.583608 5.112385 4.499731 0.000000 3.274520 3.643262 4.245000 2.096949 3.958161 5.726261 4.775812 1.088151 0.000000 3.179665 3.478733 4.198438 2.099390 4.005900 5.651599 4.852026 1.088719 1.785803 0.000000 2.635914 2.488729 3.946752 2.074092 4.226422 5.250366 5.207650 1.086779 1.776816 1.781317 0.000000 2.960846 2.956948 2.337419 4.272087 3.635465 1.187713 4.083356 5.494900 6.188028 6.065110 5.398743 0.000000 3.650343 4.206979 2.362249 4.569697 2.940313 1.189271 2.839690 6.012395 6.546247 6.504868 6.278993 2.083107 0.000000 2.187644 3.208088 2.221345 1.339150 1.321841 3.698467 2.065367 2.489402 2.761855 2.867335 3.332423 4.551691 4.215925 0.000000 3.445069 4.399427 3.525256 2.307811 2.404753 4.957098 2.754392 2.846116 2.755783 2.975709 3.885170 5.862140 5.336692 1.324851 0.000000 4.544018 5.573029 4.265442 3.590225 2.909420 5.493598 2.748725 4.236885 4.066478 4.297110 5.273990 6.544869 5.581698 2.364994 1.391387 0.000000 4.723153 5.797949 4.098638 4.067752 2.704099 5.068041 2.143403 5.007273 4.952731 5.145146 5.974421 6.205886 4.919184 2.730965 2.269097 1.182518 0.000000 5.424255 6.405709 5.289115 4.320906 3.965789 6.565516 3.838270 4.664965 4.331638 4.600692 5.738776 7.594796 6.672598 3.244578 2.013947 1.090949 2.049818 0.000000 1.9486037 1.2082853 0.7493823 1 -479.921873585 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=1543211741. There are 57 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 54 vectors produced by pass 0 Test12= 1.52D-14 1.75D-09 XBig12= 3.94D+01 2.36D+00. AX will form 54 AO Fock derivatives at one time. 54 vectors produced by pass 1 Test12= 1.52D-14 1.75D-09 XBig12= 3.72D+00 3.89D-01. 54 vectors produced by pass 2 Test12= 1.52D-14 1.75D-09 XBig12= 8.97D-02 5.78D-02. 54 vectors produced by pass 3 Test12= 1.52D-14 1.75D-09 XBig12= 9.34D-04 6.61D-03. 54 vectors produced by pass 4 Test12= 1.52D-14 1.75D-09 XBig12= 8.19D-06 2.86D-04. 54 vectors produced by pass 5 Test12= 1.52D-14 1.75D-09 XBig12= 5.30D-08 2.39D-05. 51 vectors produced by pass 6 Test12= 1.52D-14 1.75D-09 XBig12= 3.16D-10 1.66D-06. 13 vectors produced by pass 7 Test12= 1.52D-14 1.75D-09 XBig12= 1.79D-12 1.21D-07. 3 vectors produced by pass 8 Test12= 1.52D-14 1.75D-09 XBig12= 1.05D-14 1.09D-08. InvSVY: IOpt=1 It= 1 EMax= 7.99D-15 Solved reduced A of dimension 391 with 57 vectors. Isotropic polarizability for W= 0.000000 96.42 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 32 33 34 35 36 37 38 39 40 41 O O O O O V V V V V -0.528957 -0.499273 -0.498679 -0.494400 -0.429695 -0.081791 -0.055325 -0.008927 -0.000663 0.009895 1.233117 1.562008 1.434993 1.915603 1.467985 1.168977 1.771263 0.210231 1.804068 0.144444 4.781542007873D+02 PT17751.800S 2021-03-12T15:06:05.000 -10.53714 -10.43762 -10.41352 -10.40873 -6.93055 -1.37109 -1.28615 -1.25566 -1.15025 -0.99364 -0.94700 -0.89600 -0.84938 -0.80902 -0.74290 -0.72316 -0.71918 -0.70369 -0.67411 -0.65955 -0.64976 -0.63330 -0.60643 -0.60321 -0.58356 -0.55990 -0.52896 -0.49927 -0.49868 -0.49440 -0.42970 -0.08179 -0.05532 -0.00893 -0.00066 0.00989 0.01120 0.02151 0.02384 0.03391 0.03794 0.03871 0.05573 0.06028 0.06224 0.06592 0.07933 0.08575 0.08812 0.08910 0.09562 0.10491 0.11108 0.11138 0.11384 0.11727 0.12174 0.12986 0.13651 0.13984 0.14579 0.15691 0.16355 0.16637 0.17368 0.17792 0.18058 0.18654 0.19518 0.20336 0.20661 0.20785 0.21708 0.22373 0.22696 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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 O 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 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 17 O 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 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 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 O 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 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|17 O 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10451 0.88451 0.18504 0.22913 0.21745 0.76694 0.45766 0.51688 0.49644 0.46464 0.26166 0.19171 0.15872 -0.31339 0.00826 0.02011 0.07188 0.01682 0.01453 0.02362 0.01275 0.00865 0.26618 0.47217 -0.02070 -0.10983 0.00513 0.00679 0.01387 1.10447 0.88464 0.20446 0.23469 0.19133 0.75517 0.50404 0.53830 0.46664 0.49343 0.32457 0.20903 0.09530 0.40020 -0.04054 -0.12820 -0.11605 0.02815 0.01420 0.01336 0.00756 0.01008 1.09528 0.89601 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0.14998 0.03302 0.00228 0.00879 0.00344 1.10447 0.88495 0.19928 0.22015 0.20767 0.76472 0.48938 0.50271 0.48371 0.23575 0.18921 0.11524 -0.06821 0.09799 0.05148 0.05814 0.26447 0.04278 0.03817 0.05068 0.02577 0.02151 1.08451 0.90865 0.35437 0.34846 0.26865 0.99905 0.74625 0.73850 0.60608 0.81936 0.57496 0.51725 0.30840 -0.13168 -0.02440 -0.03230 -0.01461 0.00338 0.00363 0.00472 0.00212 0.00179 1.10492 0.88441 0.17951 0.21767 0.20473 0.79347 0.41894 0.45519 0.49588 0.42259 0.17571 0.07183 0.16242 0.01452 0.01380 0.01226 0.01583 0.02245 0.02868 0.07371 0.03554 0.02517 1.08457 0.90867 0.28529 0.30685 0.37180 1.01314 0.60980 0.64613 0.76067 0.87364 0.43423 0.35285 0.58929 -0.02319 -0.00172 -0.01064 -0.00897 0.00230 0.00100 0.00321 0.00584 0.00617 0.26533 0.47337 0.00077 -0.02525 0.00569 0.00448 0.01312 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 O C O H 0.201490 0.366396 -0.194855 -0.051829 -0.147964 -0.095610 0.425577 -0.379755 0.234225 0.257750 0.207858 0.036356 -0.014824 0.019989 -0.087131 0.170766 -0.210927 0.262487 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 3 4 5 6 8 14 15 16 17 C C N N B C C O C O 0.567886 -0.194855 -0.051829 0.277613 -0.074078 0.320079 0.019989 -0.087131 0.433253 -0.210927 1.00000 72.518 -26.221 102.062 16.040 -1.787 114.685 73.172 -22.421 100.320 10.124 0.591 100.167 -65.6959 -16.7883 -0.0010 -0.0003 -0.0001 25.7570 45.9522 134.2346 148.1523 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 13.6460 131.0737 147.5949 170.7546 199.7847 234.0701 259.2067 282.9140 346.2568 435.2832 478.6082 584.3852 625.0895 652.3974 735.4059 767.1623 786.9770 841.7761 878.4659 891.5570 1008.8593 1024.7382 1033.8574 1048.0890 1103.3991 1160.7482 1185.2579 1234.2480 1267.6186 1282.6232 1379.9697 1393.3028 1409.9973 1473.6011 1497.5521 1513.4463 1547.7177 1640.0508 1677.8036 1874.7129 2622.5222 2721.9014 3090.4711 3168.3955 3183.5979 3202.2654 3291.1118 3633.4746 5.4985 1.5446 2.1745 4.0657 2.1274 2.7478 3.3588 5.5431 2.0438 1.6143 3.5134 4.9365 5.5297 4.0015 4.1512 1.2822 4.9971 2.2173 2.4979 1.3458 1.4092 1.6017 4.4158 8.3677 1.5972 1.3159 1.4122 2.1170 1.6802 1.7557 1.7763 4.0852 1.6492 1.2873 1.0442 1.1198 5.4053 7.1926 4.4851 8.9484 1.0528 1.1331 1.0325 1.1051 1.1087 1.1071 1.1033 1.0837 0.0006 0.0156 0.0279 0.0698 0.0500 0.0887 0.1330 0.2614 0.1444 0.1802 0.4742 0.9933 1.2730 1.0035 1.3227 0.4446 1.8234 0.9257 1.1358 0.6303 0.8450 0.9910 2.7809 5.4157 1.1457 1.0446 1.1689 1.9001 1.5907 1.7017 1.9930 4.6725 1.9318 1.6470 1.3798 1.5112 7.6287 11.3986 7.4389 18.5295 4.2661 4.9462 5.8104 6.5364 6.6208 6.6889 7.0409 8.4293 0.3441 2.8858 5.4532 0.6303 3.1388 0.4549 12.6987 7.7807 2.0203 1.3979 1.8328 17.1265 28.5401 3.8167 0.8540 117.5761 37.8016 2.6144 19.8265 40.9668 42.8395 0.8556 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