Gaussian 16 GINC-IRENE3273 ZOUBRITL NO2_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=300 132.8727 1 1 AuxInfo=1/0/N:8,1,3,14,6,5,4,15,16,17/E:(9,10)/CRV:2.3,3.3,4.3,9.1,10.1/rA:17nC3HC3NNBHCHHHHHC3NO1O1/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;/rC:2.6444,1.5898,1.0696;2.6023,2.1074,2.014;3.2414,.4073,.7564;2.0408,2.104,-.056;2.9728,.2288,-.614;4.0252,-.5484,1.6512;3.2824,-.5578,-1.1627;1.2963,3.3543,-.1555;1.805,4.0426,-.8317;.2808,3.1593,-.5013;1.2454,3.7998,.8348;4.1634,-.2553,2.795;4.4746,-1.5548,1.2002;2.2572,1.2489,-1.0807;1.8368,1.4268,-2.3381;1.2067,2.4145,-2.5944;2.1084,.5907,-3.1539; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=NO2_H-H+.log nprocshared=64 mem=60GB chk=NO2_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 NO2_H-H+ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 5 6 6 8 8 8 14 15 15 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 16 17 1.0777 1.3612 1.3769 1.4078 1.5259 1.4585 1.3521 1.0079 1.3306 1.1888 1.191 1.0908 1.0904 1.087 1.3377 1.1993 1.1993 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 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 14 16 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 15 15 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 17 129.498 121.3209 109.1811 104.507 129.3745 126.1172 126.8445 108.254 124.9011 124.7769 110.2958 124.9267 118.0078 120.0666 121.9253 110.1925 110.1034 108.2459 110.5236 109.1431 108.5779 107.7621 125.3093 126.9199 118.3934 118.3927 123.2139 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 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 7 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 5 5 14 14 14 14 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 15 15 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 17 16 17 -179.9827 0.4242 0.0709 -179.5222 0.2181 179.9633 -179.8303 -0.0851 179.7244 -0.033 -0.665 179.5776 -0.2913 179.5183 -179.8037 0.006 116.1518 -121.6804 -3.1328 -63.5531 58.6147 177.1623 0.0625 -178.9221 179.8139 0.8292 -0.0182 178.9454 -179.7752 -0.8115 -0.5825 179.4175 -179.373 0.627 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 11 out of a maximum of 102 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00919 0.00936 0.01638 0.01716 0.02083 0.02270 0.02420 0.02430 0.02495 0.04840 0.05327 0.07590 0.07935 0.11222 0.14691 0.15776 0.15924 0.16000 0.16031 0.16134 0.16182 0.21875 0.23587 0.24432 0.24859 0.25006 0.25206 0.25326 0.25508 0.29485 0.33830 0.34683 0.34798 0.35164 0.35895 0.36282 0.38804 0.40707 0.45196 0.46529 0.47342 0.55871 0.56922 0.94503 1.05600 -2.24542041e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.03731 2.59957 2.58048 2.60833 2.92541 2.78624 2.52723 1.91835 2.49167 2.24113 2.24393 2.05444 2.05347 2.05376 2.74869 2.28029 2.28423 2.25773 2.11761 1.90785 1.82459 2.27084 2.18775 2.17851 1.86228 2.24238 2.21217 1.91191 2.15911 2.05530 2.08082 2.14706 1.91067 1.91101 1.86671 1.92298 1.92726 1.92433 1.91814 2.22860 2.13644 2.04174 2.00715 2.23430 -3.14118 0.00388 -0.00044 -3.13856 -0.00706 3.14013 3.13531 -0.00069 -3.14159 0.00145 -0.00325 3.13979 -0.00653 3.13189 3.13918 -0.00558 2.04779 -2.12559 -0.04055 -1.10064 1.00916 3.09419 0.00163 -3.13758 -3.13410 0.00988 -0.00196 3.13739 3.14103 -0.00280 0.01656 -3.12543 -3.12238 0.01882 -0.00001 0.00001 0.00003 0.00005 -0.00001 -0.00002 -0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 0.00004 -0.00006 0.00002 -0.00006 -0.00005 0.00011 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00007 0.00014 -0.00009 0.00008 0.00005 -0.00003 0.00012 0.00000 0.00005 0.00001 0.00002 -0.00001 0.00001 -0.00011 -0.00010 -0.00007 0.00006 0.00000 0.00005 -0.00005 0.00000 0.00010 -0.00001 -0.00010 0.00009 -0.00009 0.00000 0.00003 -0.00011 0.00005 -0.00009 -0.00009 0.00012 0.00002 0.00002 0.00002 0.00004 -0.00005 0.00001 -0.00009 -0.00017 0.00026 0.00011 -0.00009 0.00026 0.00006 -0.00004 0.00002 -0.00018 -0.00012 -0.00015 -0.00032 0.00004 -0.00013 0.00053 0.00034 0.00029 0.00010 0.00002 -0.00007 -0.00002 -0.00006 -0.00015 -0.00010 -0.00009 0.00002 -0.00003 0.00008 0.00026 0.00016 0.00009 -0.00001 -0.00008 0.00004 0.00004 0.00016 -0.00000 -0.00001 0.00000 -0.00003 0.00007 -0.00013 -0.00011 0.00003 -0.00015 0.00001 -0.00006 -0.00001 -0.00002 0.00002 0.00000 0.00009 0.00004 0.00015 -0.00014 -0.00002 -0.00001 0.00004 -0.00003 -0.00006 -0.00004 0.00010 -0.00012 -0.00001 0.00014 -0.00010 0.00016 -0.00006 0.00008 0.00007 -0.00001 -0.00004 -0.00004 -0.00005 0.00008 -0.00009 0.00001 -0.00005 0.00002 0.00003 0.00016 0.00015 0.00033 0.00032 0.00014 0.00004 -0.00001 -0.00011 -0.00004 -0.00044 -0.00003 -0.00043 -0.00057 -0.00057 -0.00058 -0.00058 -0.00001 0.00003 0.00000 0.00011 0.00016 0.00013 -0.00017 -0.00032 -0.00027 -0.00043 0.00038 0.00053 0.00001 0.00015 0.00014 0.00000 -0.00004 -0.00017 -0.00001 -0.00002 0.00007 0.00010 -0.00002 -0.00005 -0.00005 0.00000 -0.00003 0.00001 -0.00001 0.00000 0.00000 0.00001 0.00002 -0.00001 -0.00006 0.00009 -0.00008 -0.00001 0.00004 -0.00001 -0.00003 0.00004 -0.00005 0.00000 -0.00004 -0.00010 0.00014 -0.00006 0.00005 0.00000 -0.00001 -0.00002 0.00011 -0.00003 -0.00002 -0.00003 0.00012 -0.00014 0.00002 -0.00015 -0.00014 0.00029 0.00027 0.00006 0.00059 0.00038 0.00010 0.00006 -0.00019 -0.00023 -0.00019 -0.00075 0.00001 -0.00055 -0.00004 -0.00023 -0.00029 -0.00048 0.00001 -0.00004 -0.00002 0.00006 0.00001 0.00003 -0.00026 -0.00031 -0.00030 -0.00035 0.00064 0.00069 0.00010 0.00015 0.00005 0.00004 -0.00000 -0.00002 2.03730 2.59955 2.58055 2.60844 2.92539 2.78619 2.52718 1.91835 2.49164 2.24113 2.24392 2.05444 2.05347 2.05378 2.74870 2.28028 2.28417 2.25781 2.11753 1.90784 1.82463 2.27083 2.18772 2.17855 1.86223 2.24238 2.21213 1.91181 2.15925 2.05524 2.08088 2.14706 1.91066 1.91099 1.86682 1.92295 1.92724 1.92430 1.91826 2.22846 2.13646 2.04159 2.00701 2.23459 -3.14091 0.00395 0.00015 -3.13818 -0.00696 3.14019 3.13512 -0.00092 3.14141 0.00070 -0.00324 3.13924 -0.00657 3.13166 3.13889 -0.00606 2.04780 -2.12563 -0.04058 -1.10058 1.00917 3.09422 0.00138 -3.13788 -3.13439 0.00953 -0.00132 3.13808 3.14113 -0.00265 0.01661 -3.12539 -3.12238 0.01880 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000023 0.001498 0.000365 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.108447e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 5 6 6 8 8 8 14 15 15 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 16 17 1.0781 1.3756 1.3655 1.3803 1.5481 1.4744 1.3374 1.0151 1.3185 1.186 1.1874 1.0872 1.0867 1.0868 1.4545 1.2067 1.2088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 16 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 15 15 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 17 129.3581 121.3299 109.312 104.5412 130.1097 125.3488 124.8194 106.7007 128.479 126.7477 109.5446 123.7076 117.7601 119.2223 123.0173 109.4734 109.4925 106.9545 110.1787 110.4239 110.2562 109.9015 127.6893 122.4091 116.983 115.0012 128.0158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 7 4 4 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 5 5 14 14 14 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 15 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 17 16 -179.9764 0.2225 -0.0253 -179.8265 -0.4045 179.916 179.6399 -0.0397 180.0001 0.0832 -0.1864 179.8968 -0.374 179.444 179.8619 -0.32 117.3298 -121.7871 -2.3236 -63.0622 57.8208 177.2843 0.0935 -179.7698 -179.5705 0.5662 -0.1125 179.7594 179.9676 -0.1606 0.9488 -179.0741 -178.899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 7 No pseudopotential on this center. 16 8 No pseudopotential on this center. 17 8 No pseudopotential on this center. 17 17 17 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 132.8727 AuxInfo=1/0/N:8,1,3,14,6,5,4,15,16,17/E:(9,10)/CRV:2.3,3.3,4.3,9.1,10.1/rA:17nC3HC3NNBHCHHHHHC3NO1O1/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;/rC:2.6444,1.5898,1.0696;2.6023,2.1074,2.014;3.2414,.4073,.7564;2.0408,2.104,-.056;2.9728,.2288,-.614;4.0252,-.5483,1.6512;3.2824,-.5578,-1.1627;1.2963,3.3543,-.1555;1.805,4.0426,-.8317;.2808,3.1593,-.5013;1.2454,3.7998,.8348;4.1634,-.2553,2.795;4.4746,-1.5548,1.2002;2.2572,1.2489,-1.0807;1.8367,1.4268,-2.3381;1.2067,2.4145,-2.5944;2.1084,.5907,-3.1539; 0.000000 1.077723 0.000000 1.361153 2.209147 0.000000 1.376916 2.144801 2.231633 0.000000 2.189657 3.251536 1.407782 2.167092 0.000000 2.610811 3.034670 1.525901 3.726588 2.615839 0.000000 3.162710 4.202088 2.148538 3.138738 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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 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 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0.01310 0.00320 0.00612 0.26937 0.47550 0.02036 0.02029 0.00451 0.00524 0.01273 0.26144 0.55263 0.13573 -0.02658 0.00113 0.00237 0.01115 0.26136 0.55361 0.14063 0.03076 0.00233 0.00874 0.00358 1.10440 0.88490 0.20842 0.21770 0.20752 0.76986 0.51126 0.50121 0.49961 0.29099 0.20994 0.10231 -0.08907 0.27348 0.04515 0.02840 0.05750 0.03335 0.02226 0.02922 0.02338 0.01850 1.09571 0.89574 0.24383 0.25784 0.25154 0.90621 0.57709 0.59199 0.59561 0.50071 0.32325 0.16729 0.29922 0.16920 0.01061 0.09193 0.09550 0.03502 0.01845 0.03507 0.03422 0.02883 1.08469 0.90850 0.28185 0.27905 0.38549 1.03611 0.60464 0.60444 0.78961 0.93389 0.40176 0.30488 0.56126 -0.21404 0.00344 -0.02735 -0.01765 0.00281 0.00181 0.00395 0.00594 0.00713 1.08469 0.90851 0.31076 0.28995 0.34555 1.03510 0.65588 0.62419 0.72026 0.93564 0.47883 0.33539 0.45125 -0.19957 -0.00518 -0.02746 0.00674 0.00313 0.00302 0.00716 0.00435 0.00381 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H C N N B H C H H H H H C N O O 0.224981 0.380551 -0.113424 0.014588 -0.119691 -0.105521 0.449130 -0.431875 0.273854 0.263607 0.192003 0.062121 -0.000999 0.049729 -0.224860 0.057798 0.028008 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 -0.518127 -0.513492 -0.509487 -0.502643 -0.467066 -0.142686 -0.089591 -0.021703 -0.011858 0.004031 1.616081 1.767732 2.480398 2.490700 1.309261 2.232567 1.199392 2.046755 0.236087 0.251335 4.940944465048D+02 12.2109 7.0262 2.0629 14.2383 -19.8078 -31.7774 -56.4721 11.3124 3.2452 5.0595 16.2113 4.2417 -20.4530 11.3124 3.2452 5.0595 -287.6589 -135.1621 133.7636 -93.1794 -50.6282 36.0879 -124.2561 -69.8788 43.4046 7.3793 -1867.0854 -822.5018 -1147.7037 -313.7309 80.0226 -225.7456 222.4722 133.9188 243.7168 -479.7725 -503.2876 -349.8825 76.0879 31.7593 -93.5503 0 -495.8390448 6.387E-9 3.64E-5 12.0526916,3.1535783,-15.2062699,8.4104724,2.4127171,3.7616198 C01 [X(C4H7B1N3O2)] 0.4171144 0.2543895 2.1554756 0.000060090 -0.000007501 0.000040066 -0.000015018 0.000005043 -0.000010172 -0.000053548 -0.000008643 0.000051682 -0.000080557 0.000028614 -0.000058716 0.000051782 0.000010779 -0.000101792 0.000007861 -0.000001382 -0.000016601 0.000034191 0.000005591 0.000003304 0.000012140 -0.000039743 0.000010637 -0.000015649 -0.000003853 0.000003112 -0.000016280 -0.000016057 -0.000005678 -0.000029865 0.000003650 0.000005913 -0.000001785 0.000006606 0.000002355 0.000012478 0.000008429 0.000003908 0.000021695 -0.000009120 0.000037632 -0.000026008 -0.000027345 -0.000104824 -0.000000100 0.000036242 0.000066752 0.000038572 0.000008690 0.000072421 132.8727 AuxInfo=1/0/N:8,1,3,14,6,5,4,15,16,17/E:(9,10)/CRV:2.3,3.3,4.3,9.1,10.1/rA:17nC3HC3NNBHCHHHHHC3NO1O1/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;/rC:2.627,1.6155,1.0644;2.5833,2.1298,2.0109;3.2308,.4207,.7478;2.0334,2.1312,-.052;2.9725,.2475,-.597;4.0289,-.5608,1.6402;3.2671,-.5322,-1.1765;1.2824,3.3993,-.0966;1.7825,4.0933,-.7676;.2695,3.2089,-.441;1.2676,3.7946,.9157;4.1728,-.2763,2.7825;4.4639,-1.5566,1.1616;2.2677,1.2675,-1.0457;1.8444,1.3723,-2.4334;1.2205,2.3578,-2.7425;2.1695,.4455,-3.138; Gaussian 16 GINC-IRENE3273 ZOUBRITL NO2_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 0 132.8727 AuxInfo=1/0/N:8,1,3,14,6,5,4,15,16,17/E:(9,10)/CRV:2.3,3.3,4.3,9.1,10.1/rA:17nC3HC3NNBHCHHHHHC3NO1O1/rB:s1;s1;s1;s3;s3;s5;s4;s8;s8;s8;s6;s6;s4s5;s14;s15;s15;/rC:2.627,1.6155,1.0644;2.5833,2.1298,2.0109;3.2308,.4207,.7478;2.0334,2.1312,-.052;2.9725,.2475,-.597;4.0289,-.5608,1.6402;3.2671,-.5322,-1.1765;1.2824,3.3993,-.0966;1.7825,4.0933,-.7676;.2695,3.2089,-.441;1.2676,3.7946,.9157;4.1728,-.2763,2.7825;4.4639,-1.5566,1.1616;2.2677,1.2675,-1.0457;1.8444,1.3723,-2.4334;1.2205,2.3578,-2.7425;2.1695,.4455,-3.138; NO2_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 1 1 1 3 3 4 4 5 5 6 6 8 8 8 14 15 15 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 16 17 1.0781 1.3756 1.3655 1.3803 1.5481 1.4744 1.3374 1.0151 1.3185 1.186 1.1874 1.0872 1.0867 1.0868 1.4545 1.2067 1.2088 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 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 14 16 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 15 15 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 17 129.3581 121.3299 109.312 104.5412 130.1097 125.3488 124.8194 106.7007 128.479 126.7477 109.5446 123.7076 117.7601 119.2223 123.0173 109.4734 109.4925 106.9545 110.1787 110.4239 110.2562 109.9015 127.6893 122.4091 116.983 115.0012 128.0158 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 7 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 5 5 14 14 14 14 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 15 15 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 17 16 17 -179.9764 0.2225 -0.0253 -179.8265 -0.4045 179.916 179.6399 -0.0397 -179.9999 0.0832 -0.1864 179.8968 -0.374 179.444 179.8619 -0.32 117.3298 -121.7871 -2.3236 -63.0622 57.8208 177.2843 0.0935 -179.7698 -179.5705 0.5662 -0.1125 179.7594 179.9676 -0.1606 0.9488 -179.0741 -178.899 1.0781 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00438 0.00765 0.00806 0.01085 0.01149 0.01331 0.01567 0.02169 0.04660 0.04971 0.05440 0.06027 0.06118 0.07295 0.08306 0.10380 0.11292 0.11383 0.13029 0.13409 0.15623 0.18719 0.19479 0.20769 0.22271 0.23381 0.25298 0.25380 0.25700 0.27606 0.32411 0.33144 0.35471 0.35690 0.36045 0.37837 0.38816 0.39104 0.42777 0.46443 0.46731 0.53538 0.60577 0.66975 0.85628 Angle between quadratic step and forces= 61.36 degrees. 1 2 0.00038893 0.00000014 0.00000007 0.00000002 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 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 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 2.03731 2.59957 2.58048 2.60833 2.92541 2.78624 2.52723 1.91835 2.49167 2.24113 2.24393 2.05444 2.05347 2.05376 2.74869 2.28029 2.28423 2.25773 2.11761 1.90785 1.82459 2.27084 2.18775 2.17851 1.86228 2.24238 2.21217 1.91191 2.15911 2.05530 2.08082 2.14706 1.91067 1.91101 1.86671 1.92298 1.92726 1.92433 1.91814 2.22860 2.13644 2.04174 2.00715 2.23430 -3.14118 0.00388 -0.00044 -3.13856 -0.00706 3.14013 3.13531 -0.00069 -3.14159 0.00145 -0.00325 3.13979 -0.00653 3.13189 3.13918 -0.00558 2.04779 -2.12559 -0.04055 -1.10064 1.00916 3.09419 0.00163 -3.13758 -3.13410 0.00988 -0.00196 3.13739 3.14103 -0.00280 0.01656 -3.12543 -3.12238 0.01882 -0.00001 0.00001 0.00003 0.00005 -0.00000 -0.00002 -0.00003 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 0.00001 -0.00003 0.00001 -0.00004 0.00002 -0.00001 -0.00001 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 0.00000 -0.00003 0.00003 -0.00001 0.00001 0.00000 -0.00001 -0.00000 0.00003 -0.00000 -0.00001 -0.00001 0.00004 -0.00006 0.00002 -0.00006 -0.00005 0.00011 0.00001 0.00000 0.00003 0.00002 0.00000 -0.00000 -0.00001 -0.00002 -0.00001 -0.00003 -0.00000 -0.00002 0.00001 -0.00000 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 0.00001 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 0.00002 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 -0.00005 0.00014 0.00015 -0.00003 -0.00010 -0.00005 -0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00003 0.00001 -0.00008 0.00015 -0.00013 -0.00001 0.00005 -0.00004 -0.00001 -0.00002 -0.00005 0.00007 -0.00010 -0.00011 0.00021 -0.00011 0.00012 -0.00000 0.00000 0.00001 0.00014 -0.00005 -0.00005 -0.00005 0.00013 -0.00018 0.00005 -0.00017 -0.00012 0.00030 0.00034 0.00037 0.00054 0.00057 0.00009 -0.00017 -0.00008 -0.00035 -0.00011 -0.00054 -0.00014 -0.00057 -0.00023 -0.00040 -0.00019 -0.00036 0.00020 0.00014 0.00017 0.00053 0.00047 0.00050 0.00001 -0.00036 -0.00028 -0.00064 0.00034 0.00068 -0.00007 0.00027 0.00033 0.00030 -0.00007 -0.00011 -0.00002 -0.00005 0.00014 0.00015 -0.00003 -0.00010 -0.00005 -0.00000 -0.00003 0.00002 -0.00002 0.00000 0.00002 0.00002 0.00003 0.00001 -0.00008 0.00015 -0.00013 -0.00001 0.00005 -0.00004 -0.00001 -0.00002 -0.00005 0.00007 -0.00010 -0.00011 0.00021 -0.00011 0.00012 -0.00000 0.00000 0.00001 0.00014 -0.00005 -0.00005 -0.00005 0.00013 -0.00018 0.00005 -0.00017 -0.00012 0.00030 0.00034 0.00037 0.00054 0.00057 0.00009 -0.00017 -0.00008 -0.00035 -0.00011 -0.00054 -0.00014 -0.00057 -0.00023 -0.00040 -0.00019 -0.00036 0.00020 0.00014 0.00017 0.00053 0.00047 0.00050 0.00000 -0.00036 -0.00028 -0.00064 0.00034 0.00068 -0.00007 0.00027 0.00033 0.00030 -0.00007 -0.00011 2.03729 2.59952 2.58061 2.60849 2.92538 2.78613 2.52718 1.91835 2.49165 2.24114 2.24391 2.05444 2.05349 2.05378 2.74872 2.28030 2.28415 2.25787 2.11747 1.90784 1.82464 2.27081 2.18774 2.17849 1.86223 2.24245 2.21206 1.91180 2.15932 2.05519 2.08094 2.14705 1.91067 1.91101 1.86685 1.92293 1.92722 1.92429 1.91827 2.22842 2.13649 2.04157 2.00703 2.23459 -3.14084 0.00426 0.00010 -3.13799 -0.00696 3.13995 3.13522 -0.00104 3.14148 0.00092 -0.00339 3.13922 -0.00676 3.13149 3.13899 -0.00595 2.04799 -2.12544 -0.04038 -1.10011 1.00963 3.09469 0.00164 -3.13793 -3.13437 0.00924 -0.00162 3.13807 3.14096 -0.00253 0.01689 -3.12514 -3.12245 0.01871 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000110 0.000023 0.001517 0.000389 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.052804e-07 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 1 1 1 3 3 4 4 5 5 6 6 8 8 8 14 15 15 2 3 4 5 6 8 14 7 14 12 13 9 10 11 15 16 17 1.0781 1.3756 1.3655 1.3803 1.5481 1.4744 1.3374 1.0151 1.3185 1.186 1.1874 1.0872 1.0867 1.0868 1.4545 1.2067 1.2088 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 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 14 16 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 15 15 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 17 129.3581 121.3299 109.312 104.5412 130.1097 125.3488 124.8194 106.7007 128.479 126.7477 109.5446 123.7076 117.7601 119.2223 123.0173 109.4734 109.4925 106.9545 110.1787 110.4239 110.2562 109.9015 127.6893 122.4091 116.983 115.0012 128.0158 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001 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 1 6 6 1 1 5 5 1 1 1 14 14 14 1 1 8 8 3 3 7 7 4 4 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 5 5 14 14 14 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 15 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 17 16 -179.9764 0.2225 -0.0253 -179.8265 -0.4045 179.916 179.6399 -0.0397 180.0001 0.0832 -0.1864 179.8968 -0.374 179.444 179.8619 -0.32 117.3298 -121.7871 -2.3236 -63.0622 57.8208 177.2843 0.0935 -179.7698 -179.5705 0.5662 -0.1125 179.7594 179.9676 -0.1606 0.9488 -179.0741 -178.899 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.078096 0.000000 1.375631 2.221636 0.000000 1.365529 2.134927 2.235954 0.000000 2.179672 3.239686 1.380271 2.174296 0.000000 2.651945 3.076686 1.548062 3.753969 2.602708 0.000000 3.169210 4.208714 2.147627 3.143324 1.015146 2.918055 0.000000 2.517495 2.783089 3.658055 1.474414 3.611199 5.122642 4.534501 0.000000 3.195103 3.495235 4.228688 2.103462 4.029310 5.701189 4.875023 1.087163 0.000000 3.219176 3.539803 4.237550 2.103317 4.012545 5.716172 4.849977 1.086650 1.782626 0.000000 2.572706 2.387989 3.907164 2.071133 4.216288 5.207595 5.205431 1.086804 1.785410 1.783172 0.000000 2.986708 2.985166 2.348026 4.290440 3.624363 1.185953 4.069362 5.491252 6.116382 6.146048 5.338376 0.000000 3.666839 4.224597 2.366716 4.580422 2.927703 1.187437 2.819312 6.022098 6.544649 6.547617 6.237986 2.085947 0.000000 2.168590 3.191572 2.204853 1.337355 1.318537 3.695719 2.062690 2.533032 2.880596 2.850871 3.351666 4.546224 4.203676 0.000000 3.592476 4.568514 3.598247 2.506545 2.431057 5.010216 2.688966 3.144075 3.190985 3.134169 4.173306 5.945129 5.325739 1.454542 0.000000 4.125756 4.950191 4.469454 2.819780 3.482275 5.967661 3.872039 2.844220 2.688527 2.631659 3.930527 6.795632 6.409673 2.272552 1.206679 0.000000 4.386152 5.433170 4.028208 3.519073 2.672234 5.225032 2.451107 4.331523 4.367466 4.303511 5.335008 6.291795 5.268682 2.250103 1.208764 2.171132 0.000000 2.3551674 1.1462850 0.7748393 1 -495.839044794 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111 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=1399445584. There are 54 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 51 vectors produced by pass 0 Test12= 1.55D-14 1.85D-09 XBig12= 4.47D+01 4.00D+00. AX will form 51 AO Fock derivatives at one time. 51 vectors produced by pass 1 Test12= 1.55D-14 1.85D-09 XBig12= 5.47D+00 6.42D-01. 51 vectors produced by pass 2 Test12= 1.55D-14 1.85D-09 XBig12= 9.85D-02 5.77D-02. 51 vectors produced by pass 3 Test12= 1.55D-14 1.85D-09 XBig12= 1.45D-03 9.33D-03. 51 vectors produced by pass 4 Test12= 1.55D-14 1.85D-09 XBig12= 1.42D-05 5.41D-04. 51 vectors produced by pass 5 Test12= 1.55D-14 1.85D-09 XBig12= 8.55D-08 4.03D-05. 50 vectors produced by pass 6 Test12= 1.55D-14 1.85D-09 XBig12= 5.36D-10 2.58D-06. 18 vectors produced by pass 7 Test12= 1.55D-14 1.85D-09 XBig12= 3.06D-12 2.11D-07. 3 vectors produced by pass 8 Test12= 1.55D-14 1.85D-09 XBig12= 1.68D-14 1.62D-08. InvSVY: IOpt=1 It= 1 EMax= 4.44D-15 Solved reduced A of dimension 377 with 54 vectors. Isotropic polarizability for W= 0.000000 97.08 Bohr**3. 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-0.01107 0.00041 0.03165 0.03663 -0.18517 -0.00401 0.03660 -0.12531 -0.04040 -0.06543 -0.00115 0.00535 0.00826 -0.03736 -0.10236 0.10793 0.02155 -0.06881 -0.02205 -0.03676 -0.00064 -0.01043 0.13838 0.06647 0.04698 0.21972 -0.00638 0.03260 0.01102 0.01831 -0.00348 -0.00560 0.00082 0.00719 -0.00002 -0.01194 0.00014 -0.00015 0.00042 0.00051 0.03602 -0.00324 0.04505 0.05157 -0.27512 -0.00415 0.05469 -0.18536 -0.05926 -0.09386 -0.00194 0.00933 0.01453 -0.05194 -0.15211 0.15746 0.03213 -0.10180 -0.03240 -0.05292 -0.00044 -0.01715 0.20279 0.09544 0.06980 0.32717 -0.00948 0.04818 0.01621 0.02632 -0.00482 -0.00704 0.02589 0.04505 0.00059 -0.04188 0.00002 -0.00195 0.00099 0.00112 0.09895 0.02712 0.04744 0.05480 -0.26095 -0.00825 0.05115 -0.21364 -0.07247 -0.13676 0.01299 0.00491 0.00204 -0.05978 -0.14422 0.15086 0.03024 -0.11672 -0.03941 -0.07626 -0.02834 -0.01605 0.18576 0.09071 0.06641 0.29746 -0.00912 0.05527 0.01957 0.03810 -0.00605 -0.02029 0.12013 0.03631 -0.00157 0.14285 0.00003 -0.00315 -0.00618 0.00197 -0.12277 -0.63623 0.01301 0.00291 -0.01884 0.01224 -0.00913 -0.06355 -0.03908 -0.09107 -0.02559 -0.01973 -0.02850 -0.01162 -0.01000 -0.02327 -0.00507 -0.03505 -0.01921 -0.05513 0.05323 0.05964 -0.00970 -0.01353 0.00439 -0.00195 0.00250 0.01754 0.00917 0.02502 0.02405 0.01486 0.00276 -0.00105 0.00248 0.00965 -0.00002 -0.00062 -0.00016 -0.00022 0.00077 -0.00014 0.00488 0.00171 -0.00354 0.00883 0.00002 0.00113 0.00006 -0.00075 0.00125 0.00000 -0.00677 -0.00318 -0.00610 -0.01038 0.00072 0.00103 0.00058 0.00221 -0.00101 0.00024 0.00188 -0.00038 -0.01450 0.00523 0.00317 0.00151 0.00198 0.00829 -0.00029 -0.00050 -0.00053 -0.00193 0.00744 0.00286 -0.00184 -0.00051 -0.00113 -0.00511 -0.00123 -0.00058 0.00038 0.00188 0.00002 -0.00282 -0.00002 -0.00004 -0.00001 0.00015 -0.00694 -0.00724 0.00075 0.00316 0.00004 -0.00445 -0.00002 -0.00006 -0.00001 0.00026 -0.01156 -0.01211 0.04444 0.08185 0.18630 -0.08893 0.04244 -0.11990 -0.04492 -0.07148 0.00001 0.00699 -0.01774 -0.06346 0.10204 0.12093 0.02585 -0.06603 -0.02479 -0.03932 -0.00189 -0.00690 0.13024 0.17335 -0.04908 -0.08785 -0.01363 0.03170 0.01168 0.01820 -0.00139 0.00700 -0.00110 -0.01007 -0.00019 0.01647 0.00008 0.00013 0.00009 -0.00099 0.03848 0.04127 0.06620 0.12123 0.27696 -0.13139 0.06351 -0.17718 -0.06676 -0.10436 0.00184 0.01141 -0.02858 -0.09491 0.15173 0.17630 0.03863 -0.09758 -0.03685 -0.05740 -0.00531 -0.01170 0.18962 0.25486 -0.07292 -0.13477 -0.02047 0.04687 0.01738 0.02650 -0.00062 0.01117 0.01575 -0.00478 -0.00056 0.06523 0.00033 0.00204 -0.00057 -0.00133 0.08795 0.07562 0.05691 0.10984 0.26178 -0.12284 0.05929 -0.20494 -0.07816 -0.14044 -0.01802 0.00108 -0.01808 -0.08370 0.14305 0.17154 0.03617 -0.11215 -0.04343 -0.07740 0.03020 0.01371 0.17594 0.23475 -0.06920 -0.11219 -0.01878 0.05461 0.02003 0.03596 0.00081 0.02340 0.10613 0.13281 -0.00567 -0.10921 0.00010 0.00361 -0.00327 -0.00556 -0.12862 0.38979 -0.01183 -0.01812 0.02435 -0.00151 -0.00859 -0.06867 -0.02985 -0.10907 0.07056 0.02035 0.02345 0.03093 0.01231 -0.00896 -0.00476 -0.03781 -0.01727 -0.06183 -0.12688 -0.03643 0.00404 -0.00466 -0.00745 -0.02470 0.00170 0.01838 0.00614 0.02735 0.00065 -0.01411 0.00659 0.01100 -0.00473 -0.01099 -0.00097 -0.00072 -0.00059 -0.00149 0.00193 0.00159 -0.00017 0.00108 0.01131 -0.00285 0.00204 0.00169 0.00141 0.00398 0.00016 0.00031 0.00476 0.00519 0.00285 -0.00089 0.00008 0.00056 0.00036 0.00008 0.00155 0.00055 0.00064 0.00197 -0.00926 -0.00380 -0.00301 -0.00105 -0.00116 -0.00618 -0.00038 0.00020 0.00286 0.00495 0.00913 -0.00571 0.00232 0.00116 0.00116 0.00491 0.00005 0.00041 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 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 16 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 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 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 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 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|16 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|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 1.10452 0.88451 0.18498 0.22546 0.22027 0.77026 0.45803 0.51361 0.50089 0.46410 0.24706 0.19602 0.16698 -0.32020 0.02022 0.01451 0.04838 0.01711 0.01494 0.02275 0.01219 0.00844 0.26538 0.46847 -0.02687 -0.11340 0.00484 0.00671 0.01431 1.10450 0.88465 0.20164 0.23171 0.19477 0.76160 0.49862 0.53665 0.46968 0.48729 0.30275 0.21045 0.10366 0.37024 -0.04480 -0.13869 -0.13543 0.02826 0.01468 0.01353 0.00762 0.01005 1.09534 0.89595 0.27233 0.26494 0.25610 0.85984 0.62332 0.60876 0.58972 0.64245 0.46231 0.37218 0.32868 -0.23120 -0.04582 -0.00361 -0.04716 0.00697 0.00851 0.01340 0.00678 0.00562 1.09527 0.89586 0.27117 0.26774 0.26546 0.85568 0.62080 0.61012 0.60928 0.64734 0.44585 0.36219 0.33591 -0.24598 -0.01871 0.06427 0.00295 0.00669 0.00633 0.01133 0.00554 0.00461 1.13289 0.85400 0.06857 0.17044 0.21174 0.68386 0.15365 0.34938 0.42517 0.49190 0.03755 0.13311 0.22156 0.09791 0.00130 0.02177 -0.00149 0.01085 0.00775 0.01730 0.00804 0.00826 0.25541 0.36544 -0.09833 -0.01171 0.00998 0.01759 0.01248 1.10439 0.88485 0.21808 0.17701 0.24051 0.74416 0.52770 0.44877 0.56372 0.51447 0.28321 0.16227 0.34613 0.14179 -0.00774 -0.01339 0.04006 0.01242 0.00557 0.00850 0.01276 0.01664 0.26862 0.46110 -0.00521 -0.02062 0.00579 0.00777 0.00869 0.26874 0.46107 0.00180 -0.01761 0.01310 0.00320 0.00612 0.26937 0.47550 0.02036 0.02029 0.00451 0.00524 0.01273 0.26144 0.55263 0.13573 -0.02658 0.00113 0.00237 0.01115 0.26136 0.55361 0.14063 0.03076 0.00233 0.00874 0.00358 1.10440 0.88490 0.20842 0.21770 0.20752 0.76986 0.51126 0.50121 0.49961 0.29099 0.20994 0.10231 -0.08907 0.27348 0.04515 0.02840 0.05750 0.03335 0.02226 0.02922 0.02338 0.01850 1.09571 0.89574 0.24383 0.25784 0.25154 0.90621 0.57709 0.59199 0.59561 0.50071 0.32325 0.16729 0.29922 0.16920 0.01061 0.09193 0.09550 0.03502 0.01845 0.03507 0.03422 0.02883 1.08469 0.90850 0.28185 0.27905 0.38549 1.03611 0.60464 0.60444 0.78961 0.93389 0.40176 0.30488 0.56126 -0.21404 0.00344 -0.02735 -0.01765 0.00281 0.00181 0.00395 0.00594 0.00713 1.08469 0.90851 0.31076 0.28995 0.34555 1.03510 0.65588 0.62419 0.72026 0.93564 0.47883 0.33539 0.45125 -0.19957 -0.00518 -0.02746 0.00674 0.00313 0.00302 0.00716 0.00435 0.00381 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 C H C N N B H C H H H H H C N O O 0.224980 0.380551 -0.113424 0.014588 -0.119691 -0.105521 0.449130 -0.431875 0.273854 0.263607 0.192003 0.062121 -0.000999 0.049729 -0.224860 0.057798 0.028008 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 N O O 0.605531 -0.113424 0.014588 0.329440 -0.044399 0.297588 0.049729 -0.224860 0.057798 0.028008 1.00000 73.327 -30.450 102.555 19.506 -4.149 115.356 74.626 -28.634 107.466 11.643 2.746 104.942 0.0007 0.0008 0.0011 6.1896 20.8412 36.1745 103.3417 138.6125 185.2143 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 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 102.8769 136.3931 185.0167 199.9281 268.1012 278.8909 315.4991 369.4391 378.7059 423.1896 555.3400 606.0648 649.9230 668.0991 742.8491 755.4618 786.5977 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