Gaussian 16 GINC-IRENE3546 ZOUBRITL H_Me-H+ DZ ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=10) Pop=(Regular,Orbitals=20) 120.9033 1 1 AuxInfo=1/0/N:14,18,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.4/rA:23nC3C3C3C3C3C3HHHHN4BHCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s12;s14;s14;s14;s12;s18;s18;s18;s11;s11;/rC:-.7093,1.1682,.9729;.6735,1.0958,.8816;1.4488,2.1599,.3925;.7351,3.3082,.0341;-.6404,3.4211,.141;-1.3684,2.3333,.6049;-1.2719,.3199,1.3433;1.1705,.1829,1.1884;-1.1576,4.3346,-.1278;-2.4459,2.406,.6861;1.4965,4.5003,-.4136;3.0091,1.928,.2394;2.4493,4.1698,-.575;3.8631,2.5843,-.9192;3.3269,2.9157,-1.8154;4.4509,3.4295,-.5272;4.6228,1.8707,-1.2529;3.7325,.9545,1.2276;3.6621,-.0541,.7906;4.8018,1.1629,1.3158;3.29,.8952,2.2245;1.5482,5.1994,.2996;1.1854,4.8761,-1.2865; /ccc/products/gaussian-16-C.01/system/default/g16/g16 Output=H_Me-H+.log NProcShared=64 Mem=60GB Chk=H_Me-H+_DZ.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=10,18=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=10,18=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=10,18=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 H_Me-H+ DZ Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 14 14 14 18 18 18 2 6 7 3 8 4 12 5 11 6 9 10 13 22 23 14 18 15 16 17 19 20 21 1.3877 1.3883 1.0832 1.4044 1.0838 1.3987 1.5848 1.3843 1.4836 1.3886 1.0836 1.083 1.0214 1.0 1.0 1.5819 1.5645 1.0957 1.1016 1.0944 1.1014 1.093 1.0923 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 22 3 3 14 12 12 12 15 15 16 12 12 12 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 14 14 14 14 14 14 18 18 18 18 18 18 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 22 23 22 23 23 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 119.9598 119.9506 120.0849 122.2427 118.8303 118.9237 115.4411 117.7933 126.7027 123.6495 118.3711 117.8859 118.8726 121.5882 119.5392 119.806 120.5848 119.6061 105.4504 111.9035 113.9391 106.8969 105.8951 112.0801 122.789 119.0311 118.1079 117.4085 110.2305 109.1222 108.6723 106.7055 103.7904 106.8401 112.628 115.0161 105.6165 106.6484 109.4482 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|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 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 3 3 3 18 18 18 3 3 3 14 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 14 14 14 14 14 14 18 18 18 18 18 18 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 14 18 14 18 6 9 6 9 13 22 23 13 22 23 1 10 1 10 15 16 17 15 16 17 19 20 21 19 20 21 -1.6171 179.0476 179.1655 -0.1698 0.2702 -179.083 179.4866 0.1334 1.462 -175.8498 -179.2034 3.4849 -0.0203 176.3842 177.0133 -6.5822 145.7711 -31.0833 -31.2008 151.9449 -1.2484 178.7417 -177.6692 2.3209 12.5774 -103.2803 128.2732 -170.8086 73.3337 -55.1128 1.1062 -179.5342 -178.8841 0.4754 -21.0832 104.0478 -142.583 155.7986 -79.0703 34.2989 87.8582 -156.6183 -30.278 -89.1439 26.3796 152.7199 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|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 28 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00087 0.00130 0.00248 0.00916 0.01331 0.01636 0.01899 0.02131 0.02200 0.02214 0.02257 0.02261 0.02411 0.02678 0.05648 0.06384 0.06590 0.06864 0.07084 0.07667 0.13970 0.14283 0.15015 0.15422 0.15987 0.16000 0.16025 0.16115 0.16136 0.16194 0.16343 0.17458 0.18082 0.21049 0.21992 0.22681 0.23970 0.24856 0.25255 0.25657 0.26321 0.26631 0.33397 0.33564 0.34124 0.34392 0.34463 0.34549 0.35560 0.35579 0.35616 0.35652 0.35809 0.40405 0.42387 0.43498 0.45492 0.46116 0.46645 0.48458 0.49325 0.52148 0.69326 -2.86748424e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.62922 2.62705 2.04887 2.65667 2.05020 2.64472 2.99617 2.61625 2.80506 2.63031 2.05228 2.04841 1.93832 1.93549 1.93263 2.99408 2.96247 2.07484 2.08146 2.06796 2.08214 2.06760 2.06501 2.09617 2.09194 2.09501 2.13726 2.07334 2.07251 2.00273 2.06358 2.21618 2.17332 2.07863 2.03033 2.06856 2.11491 2.09971 2.08784 2.10641 2.08893 1.93388 1.95071 1.94504 1.87369 1.87882 1.87835 2.14637 2.07988 2.05611 2.04169 1.91636 1.92032 1.89840 1.85123 1.82239 1.86389 1.95757 2.01568 1.84084 1.86764 1.90717 -0.02797 3.12655 3.12585 -0.00281 0.01062 -3.12631 3.13995 0.00303 0.01691 -3.08748 -3.13761 0.04119 0.01123 3.10549 3.11179 -0.07714 2.60943 -0.48737 -0.48987 2.69652 -0.02765 3.11675 -3.12310 0.02131 0.56178 -1.52719 2.65346 -2.62333 1.57089 -0.53165 0.01585 -3.13037 -3.12853 0.00844 -0.48044 1.69327 -2.59355 2.61692 -1.49255 0.50382 1.60035 -2.67441 -0.47379 -1.49876 0.50967 2.71029 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00003 -0.00002 -0.00001 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 0.00002 -0.00002 -0.00000 -0.00000 -0.00001 0.00002 0.00005 -0.00001 0.00000 0.00002 -0.00000 -0.00000 -0.00002 -0.00001 0.00001 0.00002 0.00001 0.00001 0.00002 -0.00000 0.00001 -0.00002 0.00001 -0.00000 -0.00000 0.00000 0.00001 -0.00003 0.00002 -0.00002 -0.00002 0.00004 0.00001 -0.00004 0.00003 0.00000 0.00002 -0.00002 -0.00001 0.00001 -0.00001 -0.00004 0.00000 0.00009 -0.00005 -0.00005 0.00004 0.00005 -0.00007 0.00002 0.00004 0.00003 -0.00004 0.00000 -0.00003 -0.00000 -0.00003 0.00011 -0.00009 0.00007 -0.00007 0.00001 -0.00001 -0.00005 0.00001 -0.00003 -0.00001 0.00003 -0.00002 0.00002 0.00002 -0.00008 0.00006 -0.00005 -0.00002 -0.00006 0.00009 0.00005 0.00016 0.00022 0.00003 0.00010 0.00001 -0.00006 0.00005 -0.00002 0.00006 0.00014 0.00003 0.00002 0.00011 -0.00001 0.00001 -0.00003 0.00008 0.00004 0.00022 0.00028 0.00027 0.00016 0.00021 0.00020 -0.00071 -0.00059 -0.00055 -0.00065 -0.00053 -0.00049 -0.00001 0.00001 -0.00000 0.00001 -0.00000 0.00002 0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00000 -0.00002 0.00002 0.00001 0.00005 0.00003 0.00004 0.00002 -0.00001 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00004 0.00004 -0.00000 0.00003 -0.00001 -0.00002 -0.00000 0.00000 0.00000 -0.00001 0.00002 -0.00001 -0.00005 0.00004 0.00001 -0.00000 0.00006 -0.00005 0.00018 -0.00010 -0.00008 0.00007 0.00001 -0.00004 -0.00001 -0.00005 0.00001 -0.00002 0.00004 -0.00001 0.00004 -0.00002 -0.00003 0.00007 0.00011 0.00004 0.00008 -0.00002 -0.00004 0.00001 -0.00002 -0.00006 -0.00017 -0.00010 -0.00021 0.00000 0.00009 0.00013 0.00021 0.00040 0.00045 0.00027 0.00032 0.00005 0.00010 -0.00004 0.00002 0.00012 0.00013 0.00016 0.00020 0.00021 0.00024 -0.00004 -0.00001 -0.00009 -0.00007 -0.00037 -0.00032 -0.00032 -0.00041 -0.00037 -0.00037 -0.00008 -0.00001 -0.00004 -0.00004 0.00002 0.00000 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00003 0.00007 -0.00003 -0.00002 0.00001 -0.00002 0.00000 -0.00004 0.00000 0.00003 0.00006 0.00003 0.00005 0.00005 -0.00001 0.00001 -0.00003 0.00002 0.00000 -0.00001 0.00000 0.00003 -0.00005 0.00002 -0.00006 0.00002 0.00004 0.00004 -0.00005 0.00001 0.00000 0.00002 -0.00002 -0.00001 0.00003 -0.00002 -0.00010 0.00004 0.00010 -0.00005 0.00000 -0.00001 0.00024 -0.00018 -0.00006 0.00011 0.00004 -0.00007 -0.00001 -0.00008 0.00001 -0.00005 0.00014 -0.00010 0.00011 -0.00008 -0.00002 0.00006 0.00006 0.00005 0.00005 -0.00002 -0.00001 -0.00002 -0.00000 -0.00003 -0.00026 -0.00004 -0.00026 -0.00002 0.00002 0.00022 0.00027 0.00056 0.00067 0.00031 0.00042 0.00006 0.00004 0.00001 -0.00001 0.00018 0.00028 0.00019 0.00022 0.00032 0.00023 -0.00003 -0.00004 -0.00001 -0.00003 -0.00014 -0.00005 -0.00005 -0.00026 -0.00016 -0.00017 -0.00079 -0.00061 -0.00059 -0.00069 -0.00051 -0.00049 2.62922 2.62704 2.04886 2.65668 2.05019 2.64475 2.99624 2.61622 2.80503 2.63031 2.05226 2.04841 1.93828 1.93549 1.93265 2.99415 2.96250 2.07490 2.08150 2.06796 2.08215 2.06757 2.06503 2.09617 2.09193 2.09502 2.13729 2.07329 2.07254 2.00268 2.06361 2.21622 2.17336 2.07858 2.03035 2.06856 2.11493 2.09969 2.08782 2.10645 2.08891 1.93378 1.95075 1.94514 1.87364 1.87882 1.87834 2.14661 2.07970 2.05604 2.04180 1.91640 1.92025 1.89839 1.85114 1.82240 1.86384 1.95772 2.01559 1.84095 1.86755 1.90715 -0.02792 3.12661 3.12590 -0.00276 0.01059 -3.12632 3.13994 0.00303 0.01688 -3.08774 -3.13764 0.04093 0.01121 3.10551 3.11201 -0.07687 2.60998 -0.48670 -0.48956 2.69694 -0.02760 3.11679 -3.12308 0.02130 0.56195 -1.52691 2.65365 -2.62311 1.57121 -0.53142 0.01581 -3.13041 -3.12855 0.00841 -0.48059 1.69322 -2.59360 2.61667 -1.49271 0.50365 1.59956 -2.67502 -0.47437 -1.49944 0.50916 2.70980 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001723 0.000504 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.432762e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 14 14 14 18 18 18 2 6 7 3 8 4 12 5 11 6 9 10 13 22 23 14 18 15 16 17 19 20 21 1.3913 1.3902 1.0842 1.4059 1.0849 1.3995 1.5855 1.3845 1.4844 1.3919 1.086 1.084 1.0257 1.0242 1.0227 1.5844 1.5677 1.098 1.1015 1.0943 1.1018 1.0941 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 22 3 3 14 12 12 12 15 15 16 12 12 12 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 14 14 14 14 14 14 18 18 18 18 18 18 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 22 23 22 23 23 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 120.1016 119.8592 120.0355 122.4559 118.7937 118.7463 114.7482 118.2346 126.9775 124.5221 119.097 116.3294 118.52 121.1754 120.3044 119.6242 120.6886 119.6867 110.8032 111.7672 111.4425 107.3543 107.6483 107.6214 122.978 119.1682 117.8062 116.9802 109.7996 110.0264 108.7705 106.0674 104.4154 106.7927 112.1606 115.4902 105.4724 107.0077 109.2725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 3 3 3 18 18 18 3 3 3 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 14 14 14 14 14 14 18 18 18 18 18 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 14 18 14 18 6 9 6 9 13 22 23 13 22 23 1 10 1 10 15 16 17 15 16 17 19 20 21 19 20 -1.6027 179.138 179.0982 -0.1611 0.6082 -179.1242 179.906 0.1736 0.9688 -176.8995 -179.7716 2.3601 0.6436 177.9312 178.2926 -4.4198 149.509 -27.9241 -28.0675 154.4993 -1.5845 178.5766 -178.9402 1.221 32.1874 -87.5014 152.032 -150.3059 90.0054 -30.4613 0.9079 -179.3569 -179.2518 0.4834 -27.5273 97.017 -148.5995 149.9387 -85.517 28.8666 91.6933 -153.2323 -27.146 -85.8724 29.202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 6 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 23 23 23 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.9033 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0.00220 0.00205 0.00117 0.00002 0.00028 -0.00077 -0.00064 0.00115 -0.00029 -0.00043 0.00536 0.00360 -0.00216 -0.06704 -0.00716 0.04810 0.07004 -0.00935 -0.09732 -0.06229 0.00450 0.00171 -0.00489 -0.05993 -0.00571 0.14861 0.19908 -0.30798 -0.80046 -0.46455 0.00042 0.00067 0.00086 -0.00053 0.00005 0.00188 0.00161 0.00071 -0.00356 0.00153 0.00129 0.00042 0.00008 -0.00082 -0.00023 0.00237 0.00469 -0.00048 -0.00440 -0.00935 -0.00119 -0.00052 -0.00029 0.00133 0.00016 0.00010 -0.00051 -0.00450 -0.00776 -0.00046 0.02388 0.00200 -0.00889 0.03163 0.00651 -0.00655 -0.05078 -0.04837 -0.07532 0.13978 0.02886 0.00149 -0.01430 0.02338 0.02070 0.02966 -0.20037 -0.33374 -0.75341 1.03959 0.00062 0.00074 0.00076 0.00158 -0.00043 -0.00133 0.00086 0.00322 0.00651 -0.01123 0.00128 0.00041 -0.00022 -0.00031 -0.00062 -0.00156 -0.00064 -0.00340 -0.00316 0.00562 -0.00002 -0.00034 -0.00043 -0.00148 -0.00004 0.00115 0.00147 0.00214 0.00655 -0.00502 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ 1.99657 0.68391 0.75758 0.73078 0.57177 0.49165 0.19344 0.25216 0.38150 0.00290 0.00563 0.00432 0.01012 0.01163 1.99657 0.68489 0.75981 0.72671 0.55872 0.52792 0.21249 0.29297 0.37878 0.00329 0.00647 0.00378 0.01093 0.01142 1.99693 0.67344 0.79153 0.70380 0.57655 0.52125 0.13688 0.16461 0.34431 0.00377 0.00487 0.00562 0.00738 0.00958 1.99647 0.68338 0.74400 0.65233 0.63661 0.44511 0.17713 0.16627 0.40150 0.00400 0.00908 0.00751 0.01373 0.01771 1.99653 0.68072 0.74277 0.73513 0.59726 0.46686 0.15884 0.29173 0.39803 0.00343 0.00646 0.00383 0.01119 0.00911 1.99654 0.68553 0.75873 0.72946 0.56761 0.51089 0.29473 0.19071 0.36344 0.00405 0.00366 0.00582 0.01186 0.00966 0.52900 0.28543 0.00343 0.00548 0.00307 0.52937 0.29806 0.00317 0.00619 0.00284 0.52680 0.28921 0.00324 0.00606 0.00291 0.52864 0.28064 0.00780 0.00190 0.00236 1.99669 0.77077 0.86666 0.85193 0.85727 0.81332 0.47345 0.45956 0.48164 0.00219 0.00710 0.00949 0.00526 0.00592 1.99611 0.55808 0.60745 0.33328 0.44244 0.32168 0.11258 0.11054 0.11563 0.00987 0.01245 0.00768 0.01287 0.00946 0.48145 0.12257 0.01194 0.00537 0.00655 1.99667 0.63797 0.71790 0.70100 0.71112 0.67175 0.39389 0.40269 0.33784 0.00393 0.00558 0.00436 0.00197 0.00569 0.52281 0.33094 0.00336 0.00264 0.00612 0.51026 0.31931 0.00386 0.00526 0.00333 0.51186 0.29529 0.00517 0.00419 0.00276 1.99660 0.64184 0.71311 0.71120 0.71288 0.64168 0.36765 0.37914 0.34523 0.00473 0.00405 0.00492 0.00606 0.00166 0.50873 0.31466 0.00273 0.00637 0.00352 0.51674 0.32163 0.00662 0.00297 0.00249 0.51926 0.32634 0.00325 0.00271 0.00606 0.48765 0.09259 0.00477 0.00742 0.00986 0.48817 0.09967 0.00723 0.00669 0.00809 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H H H H N B H C H H H C H H H H H -0.093962 -0.174758 0.059490 0.045176 -0.101876 -0.132673 0.173586 0.160379 0.171774 0.178650 -0.601250 0.349877 0.372104 -0.592355 0.134118 0.157963 0.180731 -0.530763 0.163983 0.149552 0.142382 0.397717 0.390154 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 -0.507249 -0.457691 -0.454588 -0.408918 -0.403262 -0.051074 -0.012863 0.039904 0.049714 0.094734 1.354200 1.286964 1.306372 1.169381 1.126559 1.111479 1.337612 1.204650 1.174601 1.172916 3.892658540598D+02 6.5072 18.3541 -1.1062 19.5049 -33.3352 28.9727 -56.3684 25.3552 -3.9504 -10.2249 -13.0916 49.2163 -36.1247 25.3552 -3.9504 -10.2249 -179.4279 17.8979 -59.6409 39.4904 -61.8817 -20.1048 -74.5849 -127.1272 -65.7004 -12.7079 -1685.7287 -365.5577 -282.7482 -341.7901 -32.7274 77.7027 -231.5319 -15.9622 -36.7442 -444.4034 -363.1034 -403.4245 -16.0627 -51.2257 -143.3641 0 -392.0006544 7.055E-9 1.125E-5 -9.7332802,36.5911164,-26.8578362,18.850955,-2.9370192,-7.601939 C01 [X(C8H13B1N1)] 0.0293961 2.7002836 -0.971119 -0.000005726 0.000003384 0.000005510 0.000009439 0.000010022 0.000009572 0.000009082 -0.000014221 0.000001696 -0.000023739 0.000000256 -0.000006805 0.000010951 0.000004808 -0.000019786 -0.000002977 -0.000019029 -0.000000682 0.000004800 0.000000740 0.000010504 0.000000638 0.000003866 0.000015494 -0.000002663 -0.000016208 -0.000019377 -0.000001235 -0.000004153 -0.000008750 -0.000002237 -0.000018626 -0.000014194 -0.000002676 0.000012786 0.000009218 -0.000013983 -0.000004592 -0.000004855 0.000016534 -0.000012106 0.000009206 -0.000001100 -0.000008951 -0.000011195 0.000005339 0.000006242 -0.000004991 0.000002267 0.000000114 0.000008886 0.000011428 0.000013183 0.000009605 -0.000000099 0.000006982 0.000022882 -0.000002174 0.000016727 0.000018915 -0.000001573 0.000018459 0.000016683 -0.000002801 0.000002805 -0.000018202 -0.000007493 -0.000002490 -0.000029333 120.9033 AuxInfo=1/0/N:14,18,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.4/rA:23nC3C3C3C3C3C3HHHHN4BHCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s12;s14;s14;s14;s12;s18;s18;s18;s11;s11;/rC:-.7154,1.1839,.9991;.6697,1.0967,.9004;1.4576,2.1454,.3944;.7415,3.2878,.0193;-.6315,3.4254,.132;-1.3691,2.3511,.621;-1.2832,.3436,1.3823;1.1594,.181,1.2146;-1.1297,4.3467,-.1552;-2.4465,2.4344,.7072;1.4826,4.4712,-.4844;3.0196,1.911,.2569;2.3281,4.1839,-.989;3.9016,2.61,-.8584;3.3966,2.8832,-1.7943;4.3868,3.5071,-.4425;4.733,1.9574,-1.1422;3.7287,.9006,1.2233;3.7224,-.0793,.7197;4.7845,1.1449,1.3735;3.2484,.7636,2.1953;1.7769,5.088,.2785;.911,5.0246,-1.127; Gaussian 16 GINC-IRENE3546 ZOUBRITL H_Me-H+ DZ 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 0 0 0 0 0 120.9033 AuxInfo=1/0/N:14,18,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.4/rA:23nC3C3C3C3C3C3HHHHN4BHCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s12;s14;s14;s14;s12;s18;s18;s18;s11;s11;/rC:-.7154,1.1839,.9991;.6697,1.0967,.9004;1.4576,2.1454,.3944;.7415,3.2878,.0193;-.6315,3.4254,.132;-1.3691,2.3511,.621;-1.2832,.3436,1.3823;1.1594,.181,1.2146;-1.1297,4.3467,-.1552;-2.4465,2.4344,.7072;1.4826,4.4712,-.4844;3.0196,1.911,.2569;2.3281,4.1839,-.989;3.9016,2.61,-.8584;3.3966,2.8832,-1.7942;4.3868,3.5071,-.4425;4.733,1.9574,-1.1422;3.7287,.9006,1.2233;3.7224,-.0793,.7197;4.7846,1.1449,1.3735;3.2484,.7636,2.1953;1.7769,5.088,.2785;.911,5.0246,-1.127; H_Me-H+ DZ 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 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 14 14 14 18 18 18 2 6 7 3 8 4 12 5 11 6 9 10 13 22 23 14 18 15 16 17 19 20 21 1.3913 1.3902 1.0842 1.4059 1.0849 1.3995 1.5855 1.3845 1.4844 1.3919 1.086 1.084 1.0257 1.0242 1.0227 1.5844 1.5677 1.098 1.1015 1.0943 1.1018 1.0941 1.0928 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 22 3 3 14 12 12 12 15 15 16 12 12 12 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 14 14 14 14 14 14 18 18 18 18 18 18 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 22 23 22 23 23 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 120.1016 119.8592 120.0355 122.4559 118.7937 118.7463 114.7482 118.2346 126.9775 124.5221 119.097 116.3294 118.52 121.1754 120.3044 119.6242 120.6886 119.6867 110.8032 111.7672 111.4425 107.3543 107.6483 107.6214 122.978 119.1682 117.8062 116.9802 109.7996 110.0264 108.7705 106.0674 104.4154 106.7927 112.1606 115.4902 105.4724 107.0077 109.2725 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 3 3 3 18 18 18 3 3 3 14 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 14 14 14 14 14 14 18 18 18 18 18 18 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 14 18 14 18 6 9 6 9 13 22 23 13 22 23 1 10 1 10 15 16 17 15 16 17 19 20 21 19 20 21 -1.6027 179.138 179.0982 -0.1611 0.6082 -179.1242 179.906 0.1736 0.9688 -176.8995 -179.7716 2.3601 0.6436 177.9312 178.2926 -4.4198 149.509 -27.9241 -28.0675 154.4993 -1.5845 178.5766 -178.9402 1.221 32.1874 -87.5014 152.032 -150.3059 90.0054 -30.4613 0.9079 -179.3569 -179.2518 0.4834 -27.5273 97.017 -148.5995 149.9387 -85.517 28.8666 91.6933 -153.2323 -27.146 -85.8724 29.202 155.2883 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00131 0.00169 0.00347 0.00978 0.01077 0.01622 0.01778 0.01881 0.01996 0.02411 0.02627 0.02815 0.02843 0.02960 0.04005 0.04362 0.05298 0.05404 0.06276 0.06795 0.09824 0.10378 0.10957 0.11240 0.11259 0.11533 0.11713 0.12283 0.12535 0.12877 0.13123 0.14566 0.15858 0.16096 0.16660 0.17940 0.19083 0.19577 0.21900 0.24316 0.25771 0.28085 0.28148 0.32180 0.32938 0.33300 0.33912 0.34778 0.34818 0.35082 0.36494 0.37018 0.37103 0.37286 0.39238 0.43203 0.43984 0.44302 0.44489 0.47867 0.49209 0.53190 0.57450 Angle between quadratic step and forces= 77.93 degrees. 1 2 0.00038108 0.00000009 0.00000007 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.62922 2.62705 2.04887 2.65667 2.05020 2.64472 2.99617 2.61625 2.80506 2.63031 2.05228 2.04841 1.93832 1.93549 1.93263 2.99408 2.96247 2.07484 2.08146 2.06796 2.08214 2.06760 2.06501 2.09617 2.09194 2.09501 2.13726 2.07334 2.07251 2.00273 2.06358 2.21618 2.17332 2.07863 2.03033 2.06856 2.11491 2.09971 2.08784 2.10641 2.08893 1.93388 1.95071 1.94504 1.87369 1.87882 1.87835 2.14637 2.07988 2.05611 2.04169 1.91636 1.92032 1.89840 1.85123 1.82239 1.86389 1.95757 2.01568 1.84084 1.86764 1.90717 -0.02797 3.12655 3.12585 -0.00281 0.01062 -3.12631 3.13995 0.00303 0.01691 -3.08748 -3.13761 0.04119 0.01123 3.10549 3.11179 -0.07714 2.60943 -0.48737 -0.48987 2.69652 -0.02765 3.11675 -3.12310 0.02131 0.56178 -1.52719 2.65346 -2.62333 1.57089 -0.53165 0.01585 -3.13037 -3.12853 0.00844 -0.48044 1.69327 -2.59355 2.61692 -1.49255 0.50382 1.60035 -2.67441 -0.47379 -1.49876 0.50967 2.71029 0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00002 0.00001 -0.00001 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00000 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 0.00000 -0.00001 -0.00001 0.00002 0.00000 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00003 -0.00002 -0.00001 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 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00002 -0.00003 -0.00000 -0.00001 -0.00000 0.00004 0.00005 -0.00004 -0.00002 0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00005 0.00003 0.00005 0.00002 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00007 0.00004 -0.00006 0.00003 0.00003 0.00004 -0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00003 -0.00006 0.00002 0.00008 -0.00004 0.00001 -0.00001 0.00020 -0.00016 -0.00005 0.00009 0.00009 -0.00011 -0.00001 -0.00008 -0.00000 -0.00005 0.00014 -0.00009 0.00011 -0.00009 -0.00001 0.00006 0.00008 0.00004 0.00006 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00017 -0.00003 -0.00019 -0.00007 -0.00007 0.00011 0.00010 0.00035 0.00046 0.00017 0.00028 0.00009 0.00007 0.00009 0.00008 0.00027 0.00035 0.00029 0.00026 0.00034 0.00028 -0.00003 -0.00004 -0.00001 -0.00003 0.00008 0.00021 0.00020 -0.00004 0.00010 0.00008 -0.00088 -0.00071 -0.00068 -0.00077 -0.00060 -0.00057 0.00002 -0.00003 -0.00000 -0.00001 -0.00000 0.00004 0.00005 -0.00004 -0.00002 0.00003 -0.00002 0.00000 -0.00003 0.00001 0.00002 0.00005 0.00003 0.00005 0.00002 -0.00000 0.00001 -0.00002 0.00001 0.00001 -0.00002 0.00002 0.00003 -0.00007 0.00004 -0.00006 0.00003 0.00003 0.00004 -0.00005 0.00001 0.00000 0.00001 -0.00001 -0.00002 0.00004 -0.00003 -0.00006 0.00002 0.00008 -0.00004 0.00001 -0.00001 0.00020 -0.00016 -0.00005 0.00009 0.00009 -0.00011 -0.00001 -0.00008 -0.00000 -0.00005 0.00014 -0.00009 0.00011 -0.00009 -0.00001 0.00006 0.00008 0.00004 0.00006 -0.00004 -0.00003 -0.00002 -0.00001 -0.00001 -0.00017 -0.00003 -0.00019 -0.00007 -0.00007 0.00011 0.00010 0.00035 0.00046 0.00017 0.00028 0.00009 0.00007 0.00009 0.00008 0.00027 0.00035 0.00029 0.00026 0.00034 0.00028 -0.00003 -0.00004 -0.00001 -0.00003 0.00008 0.00021 0.00020 -0.00004 0.00010 0.00008 -0.00088 -0.00071 -0.00068 -0.00077 -0.00060 -0.00057 2.62924 2.62702 2.04887 2.65667 2.05019 2.64476 2.99622 2.61621 2.80504 2.63034 2.05226 2.04841 1.93829 1.93550 1.93265 2.99413 2.96250 2.07489 2.08148 2.06796 2.08215 2.06758 2.06503 2.09617 2.09191 2.09503 2.13729 2.07327 2.07255 2.00268 2.06361 2.21621 2.17336 2.07858 2.03034 2.06857 2.11492 2.09969 2.08782 2.10646 2.08890 1.93382 1.95073 1.94512 1.87364 1.87882 1.87834 2.14657 2.07972 2.05606 2.04178 1.91646 1.92022 1.89839 1.85115 1.82239 1.86384 1.95771 2.01559 1.84095 1.86755 1.90715 -0.02791 3.12663 3.12590 -0.00275 0.01057 -3.12633 3.13993 0.00302 0.01690 -3.08765 -3.13763 0.04101 0.01116 3.10541 3.11190 -0.07704 2.60977 -0.48690 -0.48970 2.69681 -0.02757 3.11682 -3.12300 0.02139 0.56204 -1.52684 2.65375 -2.62307 1.57123 -0.53137 0.01582 -3.13041 -3.12855 0.00841 -0.48036 1.69348 -2.59335 2.61689 -1.49246 0.50390 1.59947 -2.67511 -0.47446 -1.49953 0.50907 2.70972 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000030 0.000006 0.001779 0.000381 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.426086e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 14 14 14 18 18 18 2 6 7 3 8 4 12 5 11 6 9 10 13 22 23 14 18 15 16 17 19 20 21 1.3913 1.3902 1.0842 1.4059 1.0849 1.3995 1.5855 1.3845 1.4844 1.3919 1.086 1.084 1.0257 1.0242 1.0227 1.5844 1.5677 1.098 1.1015 1.0943 1.1018 1.0941 1.0928 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 22 3 3 14 12 12 12 15 15 16 12 12 12 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 14 14 14 14 14 14 18 18 18 18 18 18 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 22 23 22 23 23 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 120.1016 119.8592 120.0355 122.4559 118.7937 118.7463 114.7482 118.2346 126.9775 124.5221 119.097 116.3294 118.52 121.1754 120.3044 119.6242 120.6886 119.6867 110.8032 111.7672 111.4425 107.3543 107.6483 107.6214 122.978 119.1682 117.8062 116.9802 109.7996 110.0264 108.7705 106.0674 104.4154 106.7927 112.1606 115.4902 105.4724 107.0077 109.2725 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 3 3 3 18 18 18 3 3 3 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 14 14 14 14 14 14 18 18 18 18 18 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 14 18 14 18 6 9 6 9 13 22 23 13 22 23 1 10 1 10 15 16 17 15 16 17 19 20 21 19 20 -1.6027 179.138 179.0982 -0.1611 0.6082 -179.1242 179.906 0.1736 0.9688 -176.8995 -179.7716 2.3601 0.6436 177.9312 178.2926 -4.4198 149.509 -27.9241 -28.0675 154.4993 -1.5845 178.5766 -178.9402 1.221 32.1874 -87.5014 152.032 -150.3059 90.0054 -30.4613 0.9079 -179.3569 -179.2518 0.4834 -27.5273 97.017 -148.5995 149.9387 -85.517 28.8666 91.6933 -153.2323 -27.146 -85.8724 29.202 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.391321 0.000000 2.451849 1.405852 0.000000 2.740185 2.362715 1.399525 0.000000 2.404770 2.776034 2.464051 1.384460 0.000000 1.390174 2.410077 2.843237 2.386271 1.391899 0.000000 1.084214 2.147873 3.425526 3.824347 3.389019 2.148712 0.000000 2.137034 1.084918 2.149543 3.354976 3.860758 3.384526 2.453702 0.000000 3.392194 3.861919 3.441165 2.157040 1.086020 2.154609 4.290960 4.946631 0.000000 2.155400 3.396693 3.927201 3.371116 2.146357 1.083973 2.486100 4.282242 2.476760 0.000000 4.223475 3.737067 2.486459 1.484372 2.437837 3.721455 5.307677 4.625723 2.635833 4.583188 0.000000 3.876790 2.568897 1.585505 2.672434 3.954694 4.425775 4.715691 2.714946 4.828949 5.509522 3.076780 0.000000 4.713232 3.981283 2.612889 2.082532 3.254394 4.429533 5.780340 4.716477 3.560568 5.360390 1.025715 2.682604 0.000000 5.176904 3.978515 2.785477 3.349097 4.711171 5.480583 6.086036 4.209220 5.368852 6.540660 3.075059 1.584401 2.229426 0.000000 5.253394 4.229467 3.015709 3.240750 4.497773 5.369252 6.200041 4.621727 5.031436 6.371803 2.810896 2.300935 1.866005 1.097960 0.000000 5.788541 4.629263 3.336935 3.680988 5.051746 5.966438 6.744389 4.921958 5.587369 7.011838 3.060354 2.214908 2.234961 1.101460 1.788022 0.000000 5.904935 4.628562 3.622873 4.364800 5.705838 6.363990 6.721073 4.634832 6.407314 7.429193 4.161391 2.212551 3.280886 1.094319 1.751610 1.735192 0.000000 4.458671 3.082174 2.719229 4.008912 5.155225 5.334240 5.045232 2.668211 6.113812 6.383659 4.550836 1.567671 4.199484 2.699117 3.625787 3.162556 2.778725 0.000000 4.622484 3.276347 3.191325 4.551276 5.620040 5.642720 5.066927 2.623313 6.625519 6.661380 5.212892 2.160941 4.799893 3.123307 3.899065 3.828173 2.938845 1.101820 0.000000 5.512767 4.142212 3.609461 4.772018 6.006296 6.315777 6.120445 3.754526 6.896817 7.375262 5.041731 2.224564 4.566291 2.811970 3.870708 3.005993 2.644148 1.094127 1.747664 0.000000 4.161592 2.904687 2.891235 4.170229 5.137678 5.130302 4.623074 2.380197 6.126198 6.118621 4.903553 2.264108 4.762849 3.627747 4.520024 3.972461 3.842929 1.092758 1.764223 1.783392 0.000000 4.687489 4.188479 2.962203 2.092835 2.930243 4.184005 5.752610 5.033596 3.030786 5.006203 1.024217 3.411491 1.651614 3.456560 3.432351 3.135400 4.534048 4.715550 5.539087 5.078722 4.953780 0.000000 4.681430 4.426838 3.302044 2.087869 2.553774 3.924561 5.746557 5.385689 2.359675 4.620109 1.022703 4.006988 1.653503 3.853150 3.348045 3.853928 4.900597 5.520001 6.112675 6.025704 5.887010 1.652009 0.000000 2.0117320 1.0680407 0.7291556 1 -392.000654378 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 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=516791585. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 8.45D-15 1.39D-09 XBig12= 6.08D+01 4.55D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 8.45D-15 1.39D-09 XBig12= 4.42D+00 4.49D-01. 69 vectors produced by pass 2 Test12= 8.45D-15 1.39D-09 XBig12= 6.11D-02 6.25D-02. 69 vectors produced by pass 3 Test12= 8.45D-15 1.39D-09 XBig12= 4.57D-04 2.30D-03. 69 vectors produced by pass 4 Test12= 8.45D-15 1.39D-09 XBig12= 2.01D-06 1.43D-04. 69 vectors produced by pass 5 Test12= 8.45D-15 1.39D-09 XBig12= 7.56D-09 8.49D-06. 48 vectors produced by pass 6 Test12= 8.45D-15 1.39D-09 XBig12= 3.01D-11 4.83D-07. 4 vectors produced by pass 7 Test12= 8.45D-15 1.39D-09 XBig12= 1.12D-13 3.55D-08. 1 vectors produced by pass 8 Test12= 8.45D-15 1.39D-09 XBig12= 3.94D-16 1.98D-09. InvSVY: IOpt=1 It= 1 EMax= 6.22D-15 Solved reduced A of dimension 467 with 72 vectors. Isotropic polarizability for W= 0.000000 108.77 Bohr**3. 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0.00071 -0.00356 0.00153 0.00129 0.00042 0.00008 -0.00082 -0.00023 0.00237 0.00469 -0.00048 -0.00440 -0.00935 -0.00119 -0.00052 -0.00029 0.00133 0.00016 0.00010 -0.00051 -0.00450 -0.00776 -0.00046 0.02388 0.00200 -0.00889 0.03163 0.00651 -0.00655 -0.05078 -0.04837 -0.07532 0.13978 0.02886 0.00149 -0.01430 0.02338 0.02070 0.02966 -0.20037 -0.33374 -0.75341 1.03959 0.00062 0.00074 0.00076 0.00158 -0.00043 -0.00133 0.00086 0.00322 0.00651 -0.01123 0.00128 0.00041 -0.00022 -0.00031 -0.00062 -0.00156 -0.00064 -0.00340 -0.00316 0.00562 -0.00002 -0.00034 -0.00043 -0.00148 -0.00004 0.00115 0.00147 0.00214 0.00655 -0.00502 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 7 H 1S 2S 3PX 3PY 3PZ 8 H 1S 2S 3PX 3PY 3PZ 9 H 1S 2S 3PX 3PY 3PZ 10 H 1S 2S 3PX 3PY 3PZ 11 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 12 B 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 13 H 1S 2S 3PX 3PY 3PZ 14 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 15 H 1S 2S 3PX 3PY 3PZ 16 H 1S 2S 3PX 3PY 3PZ 17 H 1S 2S 3PX 3PY 3PZ 18 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4D 0 4D+1 4D-1 4D+2 4D-2 19 H 1S 2S 3PX 3PY 3PZ 20 H 1S 2S 3PX 3PY 3PZ 21 H 1S 2S 3PX 3PY 3PZ 22 H 1S 2S 3PX 3PY 3PZ 23 H 1S 2S 3PX 3PY 3PZ 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 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|7 H 1S|2S|3PX|3PY|3PZ|8 H 1S|2S|3PX|3PY|3PZ|9 H 1S|2S|3PX|3PY|3PZ|10 H 1S|2S|3PX|3PY|3PZ|11 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|12 B 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|13 H 1S|2S|3PX|3PY|3PZ|14 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|15 H 1S|2S|3PX|3PY|3PZ|16 H 1S|2S|3PX|3PY|3PZ|17 H 1S|2S|3PX|3PY|3PZ|18 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4D 0|4D+1|4D-1|4D+2|4D-2|19 H 1S|2S|3PX|3PY|3PZ|20 H 1S|2S|3PX|3PY|3PZ|21 H 1S|2S|3PX|3PY|3PZ|22 H 1S|2S|3PX|3PY|3PZ|23 H 1S|2S|3PX|3PY|3PZ 1.99657 0.68391 0.75758 0.73078 0.57177 0.49165 0.19344 0.25216 0.38150 0.00290 0.00563 0.00432 0.01012 0.01163 1.99657 0.68489 0.75981 0.72671 0.55872 0.52792 0.21249 0.29297 0.37878 0.00329 0.00647 0.00378 0.01093 0.01142 1.99693 0.67344 0.79153 0.70380 0.57655 0.52125 0.13688 0.16461 0.34431 0.00377 0.00487 0.00562 0.00738 0.00958 1.99647 0.68338 0.74400 0.65233 0.63661 0.44511 0.17713 0.16627 0.40150 0.00400 0.00908 0.00751 0.01373 0.01771 1.99653 0.68072 0.74277 0.73513 0.59726 0.46686 0.15884 0.29173 0.39803 0.00343 0.00646 0.00383 0.01119 0.00911 1.99654 0.68553 0.75873 0.72946 0.56761 0.51089 0.29473 0.19071 0.36344 0.00405 0.00366 0.00582 0.01186 0.00966 0.52900 0.28543 0.00343 0.00548 0.00307 0.52937 0.29806 0.00317 0.00619 0.00284 0.52680 0.28921 0.00324 0.00606 0.00291 0.52864 0.28064 0.00780 0.00190 0.00236 1.99669 0.77077 0.86666 0.85193 0.85727 0.81332 0.47345 0.45956 0.48164 0.00219 0.00710 0.00949 0.00526 0.00592 1.99611 0.55808 0.60745 0.33328 0.44244 0.32168 0.11258 0.11054 0.11563 0.00987 0.01245 0.00768 0.01287 0.00946 0.48145 0.12257 0.01194 0.00537 0.00655 1.99667 0.63797 0.71790 0.70100 0.71112 0.67175 0.39389 0.40269 0.33784 0.00393 0.00558 0.00436 0.00197 0.00569 0.52281 0.33094 0.00336 0.00264 0.00612 0.51026 0.31931 0.00386 0.00526 0.00333 0.51186 0.29529 0.00517 0.00419 0.00276 1.99660 0.64184 0.71311 0.71120 0.71288 0.64168 0.36765 0.37914 0.34523 0.00473 0.00405 0.00492 0.00606 0.00166 0.50873 0.31466 0.00273 0.00637 0.00352 0.51674 0.32163 0.00662 0.00297 0.00249 0.51926 0.32634 0.00325 0.00271 0.00606 0.48765 0.09259 0.00477 0.00742 0.00986 0.48817 0.09967 0.00723 0.00669 0.00809 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H H H H N B H C H H H C H H H H H -0.093962 -0.174759 0.059490 0.045176 -0.101876 -0.132672 0.173586 0.160379 0.171774 0.178650 -0.601249 0.349877 0.372104 -0.592356 0.134118 0.157964 0.180731 -0.530763 0.163983 0.149552 0.142383 0.397717 0.390154 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 14 18 C C C C C C N B C C 0.079624 -0.014380 0.059490 0.045176 0.069899 0.045978 0.558726 0.349877 -0.119542 -0.074846 1.00000 144.501 -5.719 111.857 -8.597 -23.306 69.947 131.520 -4.089 114.653 -6.154 -20.063 73.879 -42.8370 -32.9157 0.0005 0.0007 0.0009 36.3856 73.4368 103.1512 145.7996 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 66.0180 102.3598 145.2543 171.3019 203.0296 224.5328 252.9626 310.1619 342.3934 373.6333 430.6127 467.6052 495.8905 523.8026 568.3598 666.8944 706.1018 736.8571 789.9642 808.5049 848.4793 859.4127 910.1576 931.9462 1008.4782 1039.4718 1047.2585 1049.9312 1092.9889 1119.2705 1139.7273 1167.2742 1214.1528 1214.8752 1267.6593 1328.4186 1353.2177 1364.5464 1373.3793 1459.9564 1469.8751 1493.1198 1498.1628 1515.9960 1543.7985 1567.6972 1651.6362 1662.9973 1685.1324 1712.7016 3019.6085 3035.8958 3096.5235 3121.2663 3140.4074 3167.0413 3216.6149 3231.8744 3244.6553 3257.5255 3438.6352 3524.7858 3552.9721 2.9471 3.2885 1.0622 1.0884 3.1792 2.3279 1.4195 2.7497 2.0842 2.2492 2.7660 2.7912 3.0915 3.3121 5.1822 2.5216 1.6724 3.9147 1.1919 3.5900 1.3665 2.0067 1.3838 1.9741 1.3567 2.3169 1.6830 1.3513 2.5099 1.3977 2.1818 2.6553 1.4244 1.4661 2.8069 2.0072 1.3477 1.5951 2.2028 1.0484 1.0551 1.2044 1.8061 1.1118 1.7161 1.3974 3.7771 1.1233 1.5653 2.1827 1.0481 1.0494 1.0929 1.0831 1.0952 1.1037 1.0927 1.0890 1.0935 1.0984 1.0336 1.0912 1.0932 0.0076 0.0203 0.0132 0.0188 0.0772 0.0691 0.0535 0.1559 0.1440 0.1850 0.3022 0.3596 0.4479 0.5354 0.9863 0.6607 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GINC-IRENE3546 ZOUBRITL H_Me-H+ ES64L-G16RevC.01 24-Mar-2021 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 RwB97XD GenECP FOpt # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSymm Freq Opt=(MaxStep=4,ReadFC) Pop=(Regular,Orbitals=20) Guess=TCheck Geom=Check 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 120.9033 AuxInfo=1/0/N:14,18,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.4/rA:23nC3C3C3C3C3C3HHHHN4BHCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s12;s14;s14;s14;s12;s18;s18;s18;s11;s11;/rC:-.7154,1.1839,.9991;.6697,1.0967,.9004;1.4576,2.1454,.3944;.7415,3.2878,.0193;-.6315,3.4254,.132;-1.3691,2.3511,.621;-1.2832,.3436,1.3823;1.1594,.181,1.2146;-1.1297,4.3467,-.1552;-2.4465,2.4344,.7072;1.4826,4.4712,-.4844;3.0196,1.911,.2569;2.3281,4.1839,-.989;3.9016,2.61,-.8584;3.3966,2.8832,-1.7942;4.3868,3.5071,-.4425;4.733,1.9574,-1.1422;3.7287,.9006,1.2233;3.7224,-.0793,.7197;4.7846,1.1449,1.3735;3.2484,.7636,2.1953;1.7769,5.088,.2785;.911,5.0246,-1.127; NProcShared=64 Mem=60GB OldChk=H_Me-H+_DZ.chk Chk=H_Me-H+.chk # WB97XD/GenECP SCRF=(Solvent=toluene,PCM) OptCyc=300 SCFCyc=300 NoSym 1/6=300,8=4,10=3,18=20,19=15,26=3,29=2,38=1/1,3 2/9=110,12=2,15=1,40=1/2 3/5=7,11=2,14=-4,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,8=4,18=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=2,14=-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=4,18=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 H_Me-H+ Redundant internal coordinates found in file. (old form). Structure from the checkpoint file: "H_Me-H+.chk" Charge = 1 Multiplicity = 1 Berny optimization. Berny optimization. local minimum Step number 4 out of a maximum of 138 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00131 0.00169 0.00351 0.01000 0.01399 0.01612 0.01778 0.01915 0.02029 0.02411 0.02674 0.02802 0.02938 0.02960 0.04005 0.04467 0.05298 0.05402 0.06118 0.06855 0.09820 0.10386 0.10948 0.11237 0.11272 0.11535 0.11681 0.12293 0.12537 0.12873 0.13125 0.14568 0.15848 0.16094 0.16495 0.17933 0.19024 0.19557 0.21990 0.24265 0.25755 0.28022 0.28180 0.32171 0.32969 0.33301 0.33907 0.34763 0.34810 0.35070 0.36456 0.36991 0.37100 0.37283 0.38811 0.43179 0.43520 0.44279 0.44403 0.47924 0.49198 0.52575 0.56659 -4.74985347e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.62487 2.62221 2.04678 2.65281 2.04780 2.64006 2.99557 2.61182 2.80468 2.62591 2.04980 2.04624 1.93589 1.93262 1.92937 2.98617 2.95451 2.07314 2.08061 2.06589 2.08176 2.06605 2.06307 2.09634 2.09194 2.09485 2.13614 2.07317 2.07380 2.00489 2.06256 2.21470 2.17070 2.07960 2.03202 2.07034 2.11539 2.09745 2.08751 2.10661 2.08904 1.93489 1.94926 1.94315 1.87438 1.88072 1.87825 2.13940 2.08120 2.06168 2.03773 1.91186 1.92678 1.89624 1.85566 1.82284 1.86046 1.95944 2.01797 1.83882 1.86694 1.90844 -0.02756 3.12709 3.12550 -0.00304 0.00911 -3.12702 3.13922 0.00309 0.01918 -3.07716 -3.13547 0.05137 0.00706 3.10234 3.09877 -0.08914 2.59673 -0.49795 -0.49353 2.69498 -0.02445 3.11818 -3.12088 0.02176 0.59106 -1.49850 2.68457 -2.59322 1.60041 -0.49971 0.01569 -3.13131 -3.12693 0.00925 -0.48353 1.68028 -2.60494 2.61165 -1.50773 0.49023 1.60534 -2.67289 -0.46686 -1.49143 0.51353 2.71955 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00003 0.00003 0.00002 0.00002 0.00002 0.00003 -0.00000 0.00004 0.00001 0.00004 0.00002 0.00002 0.00002 0.00002 0.00002 0.00005 0.00005 0.00001 0.00001 0.00001 0.00000 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00001 0.00001 -0.00000 0.00002 -0.00003 0.00001 -0.00002 0.00002 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00003 -0.00000 0.00002 -0.00005 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00001 0.00003 -0.00002 -0.00002 0.00001 0.00001 -0.00001 0.00001 0.00001 0.00002 0.00001 -0.00001 -0.00000 -0.00002 -0.00001 -0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00004 0.00001 -0.00003 0.00001 0.00000 0.00000 -0.00001 0.00000 -0.00003 0.00004 0.00001 0.00002 0.00002 0.00007 -0.00001 -0.00001 0.00004 0.00000 -0.00001 0.00003 0.00002 -0.00006 -0.00003 -0.00002 -0.00004 -0.00002 -0.00001 0.00001 0.00003 -0.00001 -0.00000 0.00002 -0.00002 -0.00002 -0.00002 -0.00001 -0.00002 -0.00001 -0.00002 0.00000 -0.00001 0.00000 -0.00002 -0.00000 -0.00001 -0.00002 -0.00002 -0.00000 -0.00004 -0.00003 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 -0.00001 -0.00002 -0.00001 0.00003 0.00001 -0.00000 -0.00001 0.00000 -0.00000 0.00000 0.00001 -0.00005 0.00004 -0.00001 0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 -0.00008 0.00004 0.00000 0.00001 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00000 -0.00002 -0.00004 -0.00001 -0.00002 0.00002 0.00002 0.00000 0.00000 -0.00001 -0.00012 0.00001 -0.00010 0.00005 0.00000 0.00016 0.00012 0.00018 0.00007 0.00005 -0.00006 -0.00005 -0.00003 -0.00001 0.00001 -0.00001 0.00003 0.00005 -0.00005 -0.00001 0.00001 0.00002 0.00002 -0.00000 -0.00000 -0.00013 -0.00018 -0.00019 -0.00002 -0.00007 -0.00009 0.00003 0.00002 0.00003 -0.00007 -0.00008 -0.00007 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 -0.00000 0.00003 0.00002 0.00001 0.00002 0.00001 -0.00000 -0.00000 0.00002 0.00001 0.00002 0.00001 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 -0.00001 -0.00000 -0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00000 0.00003 -0.00006 0.00007 -0.00001 0.00003 -0.00006 0.00003 -0.00001 -0.00002 0.00002 -0.00006 0.00002 0.00001 -0.00000 0.00001 0.00002 -0.00001 -0.00001 0.00001 0.00000 -0.00001 -0.00001 -0.00003 0.00001 -0.00001 0.00001 0.00002 -0.00002 -0.00001 -0.00001 -0.00013 0.00001 -0.00011 0.00004 -0.00004 0.00017 0.00009 0.00019 0.00007 0.00006 -0.00006 -0.00005 -0.00006 0.00003 0.00002 0.00001 0.00005 0.00012 -0.00006 -0.00003 0.00004 0.00002 0.00001 0.00003 0.00002 -0.00019 -0.00021 -0.00022 -0.00007 -0.00009 -0.00010 0.00004 0.00005 0.00002 -0.00008 -0.00006 -0.00009 2.62488 2.62222 2.04678 2.65282 2.04781 2.64008 2.99557 2.61185 2.80470 2.62592 2.04982 2.04624 1.93589 1.93261 1.92938 2.98618 2.95453 2.07314 2.08062 2.06589 2.08176 2.06606 2.06307 2.09634 2.09195 2.09485 2.13614 2.07318 2.07380 2.00490 2.06258 2.21469 2.17070 2.07956 2.03206 2.07033 2.11541 2.09744 2.08752 2.10661 2.08904 1.93491 1.94920 1.94323 1.87437 1.88075 1.87819 2.13942 2.08119 2.06166 2.03775 1.91180 1.92679 1.89625 1.85566 1.82285 1.86048 1.95943 2.01796 1.83883 1.86694 1.90843 -0.02758 3.12706 3.12551 -0.00305 0.00912 -3.12700 3.13920 0.00308 0.01918 -3.07728 -3.13546 0.05127 0.00710 3.10230 3.09894 -0.08905 2.59692 -0.49788 -0.49347 2.69491 -0.02450 3.11812 -3.12085 0.02178 0.59107 -1.49845 2.68469 -2.59328 1.60038 -0.49966 0.01571 -3.13130 -3.12690 0.00928 -0.48372 1.68007 -2.60516 2.61158 -1.50782 0.49014 1.60538 -2.67283 -0.46684 -1.49151 0.51346 2.71946 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.000384 0.000129 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.900068e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 14 14 14 18 18 18 2 6 7 3 8 4 12 5 11 6 9 10 13 22 23 14 18 15 16 17 19 20 21 1.389 1.3876 1.0831 1.4038 1.0836 1.3971 1.5852 1.3821 1.4842 1.3896 1.0847 1.0828 1.0244 1.0227 1.021 1.5802 1.5635 1.0971 1.101 1.0932 1.1016 1.0933 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 22 3 3 14 12 12 12 15 15 16 12 12 12 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 14 14 14 14 14 14 18 18 18 18 18 18 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 22 23 22 23 23 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 120.1113 119.8596 120.0258 122.3917 118.784 118.8201 114.8718 118.1763 126.8932 124.372 119.1523 116.4262 118.6219 121.2031 120.175 119.6058 120.7001 119.6934 110.8608 111.6844 111.3346 107.3938 107.7574 107.6158 122.5783 119.2437 118.1254 116.7532 109.5412 110.3961 108.6465 106.3218 104.4409 106.5963 112.2676 115.6211 105.3569 106.9675 109.3455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 3 3 3 18 18 18 3 3 3 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 14 14 14 14 14 14 18 18 18 18 18 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 14 18 14 18 6 9 6 9 13 22 23 13 22 23 1 10 1 10 15 16 17 15 16 17 19 20 21 19 20 -1.5792 179.1691 179.0777 -0.174 0.5219 -179.165 179.8639 0.177 1.0992 -176.3082 -179.6493 2.9433 0.4044 177.7507 177.5465 -5.1072 148.7815 -28.5306 -28.277 154.4108 -1.4009 178.6588 -178.813 1.2467 33.865 -85.8576 153.8145 -148.5807 91.6967 -28.6312 0.8991 -179.4108 -179.1599 0.5302 -27.7044 96.2729 -149.2523 149.6363 -86.3864 28.0884 91.979 -153.1453 -26.7492 -85.4528 29.4229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 7 No pseudopotential on this center. 12 5 No pseudopotential on this 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0.52490 0.47723 0.48606 0.42424 0.16980 0.13799 0.35842 -0.08655 0.42685 0.23846 0.03025 0.00601 0.01540 0.01193 0.02351 0.03042 1.10436 0.88469 0.23324 0.22896 0.18104 0.75436 0.52230 0.51941 0.45442 0.44326 0.13464 0.27502 0.34603 -0.14482 0.03447 0.04281 -0.00435 0.00522 0.01104 0.00602 0.01875 0.01524 1.10444 0.88467 0.23646 0.22859 0.17114 0.76130 0.53436 0.52020 0.43418 0.45503 0.26461 0.17770 0.31272 0.19266 0.10263 -0.06299 -0.00983 0.00622 0.00598 0.00992 0.02050 0.01603 0.27082 0.48696 0.00326 -0.04736 0.00718 0.01087 0.00646 0.27223 0.48042 0.01550 -0.04318 0.00662 0.01214 0.00607 0.26967 0.48866 0.02142 -0.03816 0.00695 0.01210 0.00633 0.27063 0.48574 -0.00248 -0.04423 0.01517 0.00428 0.00517 1.09527 0.89603 0.27163 0.26448 0.26869 0.85689 0.62826 0.62046 0.62427 0.63567 0.40220 0.38416 0.40264 -0.14820 -0.03100 -0.04524 0.01535 0.00176 0.00614 0.00751 0.00401 0.00510 1.13283 0.85402 0.19620 0.10703 0.14707 0.66268 0.41599 0.23436 0.31641 0.31465 0.03164 0.05824 0.04701 0.03845 0.04287 -0.08077 0.03153 0.02346 0.02911 0.01510 0.02664 0.02192 0.25638 0.38339 -0.02489 -0.02479 0.02076 0.00995 0.01176 1.10420 0.88492 0.22021 0.21404 0.21737 0.71869 0.51929 0.50973 0.51320 0.56465 0.40109 0.40864 0.34119 0.19665 -0.00310 0.00469 -0.01342 0.00535 0.00801 0.00600 0.00324 0.00734 0.26773 0.49512 0.04303 0.00425 0.00695 0.00571 0.01211 0.26199 0.47579 0.02381 0.01905 0.00719 0.01052 0.00684 0.26565 0.46439 0.02078 0.01076 0.01029 0.00816 0.00577 1.10418 0.88493 0.21864 0.21728 0.21783 0.72160 0.51550 0.51944 0.51661 0.52991 0.37748 0.37173 0.33851 0.18429 0.02013 -0.03496 -0.01036 0.00670 0.00571 0.00704 0.00807 0.00272 0.26060 0.47722 0.02349 0.01478 0.00554 0.01227 0.00701 0.26695 0.47543 0.04026 0.00998 0.01274 0.00611 0.00533 0.26885 0.47299 0.05788 0.00929 0.00658 0.00581 0.01169 0.26022 0.38080 -0.07694 -0.01077 0.00850 0.01238 0.01681 0.26138 0.37735 -0.03481 -0.00686 0.01271 0.01210 0.01332 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H H H H N B H C H H H C H H H H H -0.299754 0.005484 0.484633 -0.645609 -0.066130 -0.366518 0.261813 0.250206 0.233016 0.265712 -0.166036 0.333568 0.367442 -0.831990 0.165107 0.194820 0.214188 -0.723000 0.199084 0.183214 0.166924 0.409003 0.364822 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 -0.513402 -0.464039 -0.460933 -0.415517 -0.409849 -0.060148 -0.026386 -0.023556 0.006461 0.007486 1.375241 1.283625 1.340891 1.173571 1.131971 1.078023 1.201025 0.379585 0.196607 0.187987 3.902543947795D+02 6.5831 18.3450 -1.0907 19.5209 -33.8570 28.1301 -57.4907 25.5750 -3.9094 -10.2125 -12.7844 49.2026 -36.4182 25.5750 -3.9094 -10.2125 -182.2141 13.0596 -61.2056 38.7697 -62.6428 -20.3906 -75.5503 -129.7883 -65.8635 -12.0631 -1708.7560 -390.7888 -293.3251 -345.6510 -34.4243 72.8646 -232.3648 -18.2191 -39.0533 -452.0829 -370.2889 -413.2980 -14.6768 -49.3541 -144.8897 0 -392.0818419 5.057E-9 9.871E-6 -9.5048932,36.5809289,-27.0760357,19.0144098,-2.9065757,-7.5927188 C01 [X(C8H13B1N1)] 0.05677 2.6968289 -0.9655807 -0.000000417 -0.000008565 0.000001285 0.000005725 -0.000000979 0.000005416 0.000006674 -0.000002625 0.000000502 0.000000818 -0.000002133 -0.000009194 -0.000011446 -0.000007463 -0.000012300 -0.000005171 -0.000010117 -0.000009473 0.000003470 -0.000006536 0.000003871 0.000007080 0.000002140 0.000012624 -0.000011176 -0.000009471 -0.000020224 -0.000003837 -0.000013718 -0.000013802 0.000002015 -0.000013978 -0.000018292 -0.000002233 0.000006835 0.000006272 0.000001166 -0.000004806 -0.000008280 0.000004600 0.000004662 0.000005210 0.000004721 -0.000005190 0.000001370 -0.000004552 0.000007649 0.000003877 0.000007521 0.000002911 0.000012416 0.000004499 0.000011371 0.000016850 0.000008474 0.000011381 0.000022150 0.000002494 0.000020311 0.000018599 -0.000000574 0.000018753 0.000017194 -0.000014398 -0.000000522 -0.000016120 -0.000005453 0.000000091 -0.000019950 120.9033 AuxInfo=1/0/N:14,18,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.4/rA:23nC3C3C3C3C3C3HHHHN4BHCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s12;s14;s14;s14;s12;s18;s18;s18;s11;s11;/rC:-.7121,1.1852,.9934;.6713,1.0994,.9037;1.4588,2.1474,.4015;.7467,3.2882,.0229;-.6252,3.4214,.1255;-1.3638,2.3486,.6096;-1.2809,.3456,1.3738;1.1592,.1857,1.2221;-1.1238,4.3401,-.1644;-2.4407,2.4307,.6882;1.49,4.4728,-.474;3.0197,1.9097,.2606;2.3238,4.1875,-.9963;3.8876,2.6012,-.8644;3.371,2.8616,-1.7965;4.3609,3.5088,-.4587;4.7263,1.9594,-1.147;3.73,.9074,1.2278;3.7237,-.0728,.7251;4.7857,1.1508,1.3745;3.2521,.7701,2.1997;1.8005,5.0733,.2933;.9121,5.04,-1.0958; Gaussian 16 GINC-IRENE3546 ZOUBRITL H_Me-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 0 0 0 0 0 120.9033 AuxInfo=1/0/N:14,18,1,6,2,5,3,4,12,11/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.4/rA:23nC3C3C3C3C3C3HHHHN4BHCHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s1;s2;s5;s6;s4;s3;s11;s12;s14;s14;s14;s12;s18;s18;s18;s11;s11;/rC:-.7121,1.1852,.9934;.6713,1.0994,.9037;1.4588,2.1474,.4015;.7467,3.2882,.0229;-.6252,3.4214,.1255;-1.3638,2.3486,.6096;-1.2809,.3456,1.3738;1.1592,.1857,1.2221;-1.1238,4.3401,-.1644;-2.4407,2.4307,.6882;1.49,4.4728,-.474;3.0197,1.9097,.2606;2.3238,4.1875,-.9963;3.8876,2.6012,-.8644;3.371,2.8616,-1.7965;4.3609,3.5088,-.4587;4.7263,1.9594,-1.147;3.73,.9074,1.2278;3.7237,-.0728,.7251;4.7857,1.1508,1.3745;3.2521,.7701,2.1997;1.8005,5.0733,.2933;.9121,5.04,-1.0958; H_Me-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 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 14 14 14 18 18 18 2 6 7 3 8 4 12 5 11 6 9 10 13 22 23 14 18 15 16 17 19 20 21 1.389 1.3876 1.0831 1.4038 1.0836 1.3971 1.5852 1.3821 1.4842 1.3896 1.0847 1.0828 1.0244 1.0227 1.021 1.5802 1.5635 1.0971 1.101 1.0932 1.1016 1.0933 1.0917 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 22 3 3 14 12 12 12 15 15 16 12 12 12 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 14 14 14 14 14 14 18 18 18 18 18 18 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 22 23 22 23 23 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 120.1113 119.8596 120.0258 122.3917 118.784 118.8201 114.8718 118.1763 126.8932 124.372 119.1523 116.4262 118.6219 121.2031 120.175 119.6058 120.7001 119.6934 110.8608 111.6844 111.3346 107.3938 107.7574 107.6158 122.5783 119.2437 118.1254 116.7532 109.5412 110.3961 108.6465 106.3218 104.4409 106.5963 112.2676 115.6211 105.3569 106.9675 109.3455 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 3 3 3 18 18 18 3 3 3 14 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 14 14 14 14 14 14 18 18 18 18 18 18 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 14 18 14 18 6 9 6 9 13 22 23 13 22 23 1 10 1 10 15 16 17 15 16 17 19 20 21 19 20 21 -1.5792 179.1691 179.0777 -0.174 0.5219 -179.165 179.8639 0.177 1.0992 -176.3082 -179.6493 2.9433 0.4044 177.7507 177.5465 -5.1072 148.7815 -28.5306 -28.277 154.4108 -1.4009 178.6588 -178.813 1.2467 33.865 -85.8576 153.8145 -148.5807 91.6967 -28.6312 0.8991 -179.4108 -179.1599 0.5302 -27.7044 96.2729 -149.2523 149.6363 -86.3864 28.0884 91.979 -153.1453 -26.7492 -85.4528 29.4229 155.819 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00135 0.00170 0.00296 0.00949 0.01386 0.01610 0.01767 0.01921 0.02048 0.02386 0.02667 0.02788 0.02944 0.02950 0.03882 0.04422 0.05214 0.05332 0.06121 0.06757 0.09639 0.10181 0.10760 0.10999 0.11091 0.11381 0.11576 0.12079 0.12422 0.12706 0.13008 0.14656 0.15539 0.15859 0.16077 0.17857 0.18944 0.19503 0.21616 0.24053 0.25509 0.27390 0.27899 0.31883 0.32492 0.32764 0.33463 0.34221 0.34281 0.34548 0.36102 0.36466 0.36550 0.36706 0.38680 0.42775 0.43318 0.43845 0.44364 0.47209 0.48478 0.52243 0.59229 Angle between quadratic step and forces= 77.63 degrees. 1 2 0.00015858 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 2.62487 2.62221 2.04678 2.65281 2.04780 2.64006 2.99557 2.61182 2.80468 2.62591 2.04980 2.04624 1.93589 1.93262 1.92937 2.98617 2.95451 2.07314 2.08061 2.06589 2.08176 2.06605 2.06307 2.09634 2.09194 2.09485 2.13614 2.07317 2.07380 2.00489 2.06256 2.21470 2.17070 2.07960 2.03202 2.07034 2.11539 2.09745 2.08751 2.10661 2.08904 1.93489 1.94926 1.94315 1.87438 1.88072 1.87825 2.13940 2.08120 2.06168 2.03773 1.91186 1.92678 1.89624 1.85566 1.82284 1.86046 1.95944 2.01797 1.83882 1.86694 1.90844 -0.02756 3.12709 3.12550 -0.00304 0.00911 -3.12702 3.13922 0.00309 0.01918 -3.07716 -3.13547 0.05137 0.00706 3.10234 3.09877 -0.08914 2.59673 -0.49795 -0.49353 2.69498 -0.02445 3.11818 -3.12088 0.02176 0.59106 -1.49850 2.68457 -2.59322 1.60041 -0.49971 0.01569 -3.13131 -3.12693 0.00925 -0.48353 1.68028 -2.60494 2.61165 -1.50773 0.49023 1.60534 -2.67289 -0.46686 -1.49143 0.51353 2.71955 0.00001 0.00001 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00001 -0.00001 -0.00000 -0.00001 0.00002 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00002 -0.00001 -0.00001 -0.00011 0.00001 -0.00009 0.00003 -0.00004 0.00014 0.00007 0.00018 0.00007 0.00006 -0.00004 -0.00003 -0.00005 0.00003 0.00002 0.00019 0.00022 0.00030 0.00013 0.00017 0.00025 0.00001 0.00000 0.00003 0.00002 -0.00030 -0.00034 -0.00033 -0.00019 -0.00024 -0.00022 0.00006 0.00007 0.00004 -0.00004 -0.00003 -0.00006 0.00001 0.00001 0.00001 0.00001 0.00001 0.00002 0.00000 0.00003 0.00002 0.00002 0.00001 0.00001 -0.00000 -0.00000 0.00001 0.00002 0.00002 0.00001 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 -0.00001 -0.00000 -0.00004 0.00004 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 0.00003 -0.00005 0.00006 -0.00001 0.00004 -0.00007 0.00002 -0.00001 -0.00001 -0.00000 -0.00005 0.00003 -0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00001 -0.00000 0.00000 0.00001 -0.00002 -0.00001 -0.00001 -0.00011 0.00001 -0.00009 0.00003 -0.00004 0.00014 0.00007 0.00018 0.00007 0.00006 -0.00004 -0.00003 -0.00005 0.00003 0.00002 0.00019 0.00022 0.00030 0.00013 0.00017 0.00025 0.00001 0.00000 0.00003 0.00002 -0.00030 -0.00034 -0.00033 -0.00019 -0.00024 -0.00022 0.00006 0.00007 0.00004 -0.00004 -0.00003 -0.00006 2.62488 2.62222 2.04678 2.65282 2.04781 2.64008 2.99558 2.61185 2.80470 2.62592 2.04982 2.04624 1.93588 1.93261 1.92938 2.98618 2.95453 2.07315 2.08062 2.06589 2.08176 2.06606 2.06307 2.09634 2.09195 2.09485 2.13614 2.07317 2.07380 2.00490 2.06258 2.21469 2.17070 2.07956 2.03206 2.07033 2.11541 2.09744 2.08752 2.10661 2.08904 1.93492 1.94921 1.94322 1.87436 1.88076 1.87818 2.13941 2.08119 2.06167 2.03773 1.91180 1.92681 1.89624 1.85567 1.82286 1.86048 1.95943 2.01796 1.83883 1.86694 1.90843 -0.02757 3.12707 3.12551 -0.00304 0.00911 -3.12701 3.13920 0.00308 0.01918 -3.07726 -3.13546 0.05128 0.00708 3.10230 3.09891 -0.08906 2.59690 -0.49788 -0.49346 2.69494 -0.02448 3.11814 -3.12084 0.02177 0.59125 -1.49827 2.68487 -2.59309 1.60058 -0.49946 0.01571 -3.13131 -3.12690 0.00927 -0.48383 1.67994 -2.60527 2.61145 -1.50797 0.49001 1.60540 -2.67282 -0.46682 -1.49147 0.51349 2.71950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000016 0.000004 0.000528 0.000159 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.009104e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 1 1 1 2 2 3 3 4 4 5 5 6 11 11 11 12 12 14 14 14 18 18 18 2 6 7 3 8 4 12 5 11 6 9 10 13 22 23 14 18 15 16 17 19 20 21 1.389 1.3876 1.0831 1.4038 1.0836 1.3971 1.5852 1.3821 1.4842 1.3896 1.0847 1.0828 1.0244 1.0227 1.021 1.5802 1.5635 1.0971 1.101 1.0932 1.1016 1.0933 1.0917 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 4 13 13 22 3 3 14 12 12 12 15 15 16 12 12 12 19 19 20 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 11 11 11 11 11 11 12 12 12 14 14 14 14 14 14 18 18 18 18 18 18 6 7 7 3 8 8 4 12 12 5 11 11 6 9 9 5 10 10 13 22 23 22 23 23 14 18 18 15 16 17 16 17 17 19 20 21 20 21 21 120.1113 119.8596 120.0258 122.3917 118.784 118.8201 114.8718 118.1763 126.8932 124.372 119.1523 116.4262 118.6219 121.2031 120.175 119.6058 120.7001 119.6934 110.8608 111.6844 111.3346 107.3938 107.7574 107.6158 122.5783 119.2437 118.1254 116.7532 109.5412 110.3961 108.6465 106.3218 104.4409 106.5963 112.2676 115.6211 105.3569 106.9675 109.3455 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 6 6 7 7 2 2 7 7 1 1 8 8 2 2 12 12 2 2 4 4 3 3 11 11 3 3 3 5 5 5 4 4 9 9 3 3 3 18 18 18 3 3 3 14 14 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 5 5 5 5 12 12 12 12 12 12 12 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 4 4 4 4 12 12 12 12 5 5 5 5 11 11 11 11 11 11 6 6 6 6 14 14 14 14 14 14 18 18 18 18 18 3 8 3 8 5 10 5 10 4 12 4 12 5 11 5 11 14 18 14 18 6 9 6 9 13 22 23 13 22 23 1 10 1 10 15 16 17 15 16 17 19 20 21 19 20 -1.5792 179.1691 179.0777 -0.174 0.5219 -179.165 179.8639 0.177 1.0992 -176.3082 -179.6493 2.9433 0.4044 177.7507 177.5465 -5.1072 148.7815 -28.5306 -28.277 154.4108 -1.4009 178.6588 -178.813 1.2467 33.865 -85.8576 153.8145 -148.5807 91.6967 -28.6312 0.8991 -179.4108 -179.1599 0.5302 -27.7044 96.2729 -149.2523 149.6363 -86.3864 28.0884 91.979 -153.1453 -26.7492 -85.4528 29.4229 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1.389020 0.000000 2.447288 1.403809 0.000000 2.737238 2.360546 1.397059 0.000000 2.400321 2.770977 2.458098 1.382116 0.000000 1.387613 2.405983 2.837418 2.383514 1.389571 0.000000 1.083107 2.144893 3.420248 3.820298 3.383605 2.145390 0.000000 2.133827 1.083650 2.147472 3.351678 3.854429 3.379189 2.450084 0.000000 3.385749 3.855556 3.434794 2.154117 1.084709 2.150057 4.283271 4.938983 0.000000 2.152255 3.391638 3.920229 3.367025 2.143384 1.082822 2.482429 4.275990 2.471193 0.000000 4.220298 3.734686 2.484886 1.484172 2.436975 3.718970 5.303388 4.622267 2.635441 4.579412 0.000000 3.871506 2.566129 1.585189 2.669001 3.948288 4.419252 4.709685 2.712589 4.822477 5.501812 3.073933 0.000000 4.710601 3.984588 2.619894 2.082081 3.246860 4.422589 5.776817 4.721437 3.549895 5.350167 1.024427 2.693026 0.000000 5.158891 3.965602 2.776232 3.335411 4.692354 5.460226 6.067208 4.199079 5.350544 6.518179 3.066554 1.580212 2.231393 0.000000 5.221698 4.205336 2.999618 3.221719 4.469575 5.335839 6.166174 4.600506 5.005316 6.335208 2.807636 2.293762 1.869407 1.097057 0.000000 5.765669 4.612358 3.318908 3.652822 5.020923 5.937952 6.722617 4.911080 5.555115 6.981283 3.028410 2.207532 2.213376 1.101013 1.785538 0.000000 5.895552 4.624709 3.620741 4.355693 5.691698 6.350346 6.711623 4.634971 6.391970 7.413202 4.152528 2.212760 3.280063 1.093220 1.752928 1.734270 0.000000 4.456963 3.081759 2.716383 4.002510 5.148102 5.329728 5.044441 2.670178 6.105799 6.378751 4.541524 1.563460 4.205065 2.696437 3.618552 3.163764 2.781848 0.000000 4.618629 3.274657 3.188164 4.544526 5.610953 5.635604 5.063881 2.625023 6.615441 6.653492 5.204816 2.154499 4.803464 3.115080 3.885100 3.825622 2.939368 1.101620 0.000000 5.511129 4.141529 3.606689 4.765381 5.999442 6.311593 6.119853 3.755830 6.889243 7.370843 5.031275 2.221527 4.571918 2.814686 3.870796 3.016781 2.648557 1.093307 1.745513 0.000000 4.164379 2.906541 2.888985 4.166044 5.134654 5.130897 4.627131 2.382693 6.122217 6.119565 4.895208 2.261070 4.770126 3.625615 4.511958 3.974514 3.845483 1.091727 1.762777 1.782688 0.000000 4.681959 4.176026 2.947723 2.090539 2.939551 4.187730 5.745748 5.016226 3.049393 5.012680 1.022697 3.390541 1.649769 3.436215 3.424209 3.093311 4.508977 4.685142 5.510702 5.046350 4.925266 0.000000 4.675711 4.425400 3.302678 2.085123 2.544505 3.915574 5.739795 5.384984 2.345682 4.607802 1.020978 4.010102 1.652219 3.854259 3.358960 3.826840 4.903178 5.515256 6.112481 6.019378 5.879422 1.649331 0.000000 2.0151549 1.0720058 0.7323502 1 -392.081841916 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111 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=2442761522. There are 72 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 69 vectors produced by pass 0 Test12= 1.37D-14 1.39D-09 XBig12= 6.48D+01 4.60D+00. AX will form 69 AO Fock derivatives at one time. 69 vectors produced by pass 1 Test12= 1.37D-14 1.39D-09 XBig12= 5.57D+00 4.96D-01. 69 vectors produced by pass 2 Test12= 1.37D-14 1.39D-09 XBig12= 1.07D-01 7.59D-02. 69 vectors produced by pass 3 Test12= 1.37D-14 1.39D-09 XBig12= 8.77D-04 3.29D-03. 69 vectors produced by pass 4 Test12= 1.37D-14 1.39D-09 XBig12= 5.74D-06 2.43D-04. 69 vectors produced by pass 5 Test12= 1.37D-14 1.39D-09 XBig12= 3.45D-08 1.80D-05. 62 vectors produced by pass 6 Test12= 1.37D-14 1.39D-09 XBig12= 1.83D-10 1.52D-06. 17 vectors produced by pass 7 Test12= 1.37D-14 1.39D-09 XBig12= 8.55D-13 1.08D-07. 3 vectors produced by pass 8 Test12= 1.37D-14 1.39D-09 XBig12= 4.55D-15 4.80D-09. InvSVY: IOpt=1 It= 1 EMax= 3.55D-15 Solved reduced A of dimension 496 with 72 vectors. Isotropic polarizability for W= 0.000000 122.71 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 -0.513402 -0.464039 -0.460933 -0.415517 -0.409849 -0.060148 -0.026386 -0.023556 0.006461 0.007486 1.375241 1.283625 1.340891 1.173571 1.131971 1.078023 1.201025 0.379585 0.196607 0.187987 3.902543948131D+02 PT28667.900S 2021-03-24T23:25:25.000 -10.35992 -10.35956 -10.32472 -10.30289 -6.92054 -1.20410 -1.04054 -0.93571 -0.92968 -0.87795 -0.83922 -0.80235 -0.79295 -0.76293 -0.73858 -0.71404 -0.65279 -0.62138 -0.60900 -0.59324 -0.57381 -0.56300 -0.54359 -0.53743 -0.52358 -0.51822 -0.51340 -0.46404 -0.46093 -0.41552 -0.40985 -0.06015 -0.02639 -0.02356 0.00646 0.00749 0.01484 0.02613 0.02653 0.02770 0.03284 0.03920 0.04943 0.05030 0.05383 0.06672 0.06776 0.07865 0.07984 0.08359 0.08643 0.09405 0.10120 0.10656 0.11803 0.12138 0.12546 0.13116 0.13358 0.13730 0.13862 0.14389 0.14522 0.15097 0.15472 0.15661 0.15876 0.16389 0.16481 0.16944 0.17134 0.17505 0.17680 0.18228 0.19121 0.19186 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0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 H 1S 2S 3S 4S 5PX 5PY 5PZ 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 12 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 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 19 H 1S 2S 3S 4S 5PX 5PY 5PZ 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 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 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 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|6 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|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|12 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 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|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10443 0.88467 0.23817 0.22759 0.17217 0.75931 0.53386 0.51928 0.43662 0.45866 0.17652 0.23013 0.32960 0.13077 -0.01929 0.03813 0.02119 0.00436 0.00967 0.00687 0.01686 0.02018 1.10448 0.88466 0.23909 0.22531 0.16839 0.76191 0.53376 0.51777 0.42676 0.46225 0.18975 0.26145 0.32113 -0.07918 -0.14551 0.05852 0.00452 0.00495 0.01121 0.00580 0.01793 0.01958 1.10443 0.88477 0.24375 0.21729 0.17283 0.75259 0.56319 0.50656 0.43893 0.45910 0.21182 0.18427 0.33519 -0.46534 -0.04966 -0.02773 -0.07122 0.00617 0.00852 0.00956 0.01448 0.01588 1.10451 0.88473 0.23306 0.19791 0.19339 0.75709 0.52490 0.47723 0.48606 0.42424 0.16980 0.13799 0.35842 -0.08655 0.42685 0.23846 0.03025 0.00601 0.01540 0.01193 0.02351 0.03042 1.10436 0.88469 0.23324 0.22896 0.18104 0.75436 0.52230 0.51941 0.45442 0.44326 0.13464 0.27502 0.34603 -0.14482 0.03447 0.04281 -0.00435 0.00522 0.01104 0.00602 0.01875 0.01524 1.10444 0.88467 0.23646 0.22859 0.17114 0.76130 0.53436 0.52020 0.43418 0.45503 0.26461 0.17770 0.31272 0.19266 0.10263 -0.06299 -0.00983 0.00622 0.00598 0.00992 0.02050 0.01603 0.27082 0.48696 0.00326 -0.04736 0.00718 0.01087 0.00646 0.27223 0.48042 0.01550 -0.04318 0.00662 0.01214 0.00607 0.26967 0.48866 0.02142 -0.03816 0.00695 0.01210 0.00633 0.27063 0.48574 -0.00248 -0.04423 0.01517 0.00428 0.00517 1.09527 0.89603 0.27163 0.26448 0.26869 0.85689 0.62826 0.62046 0.62427 0.63567 0.40220 0.38416 0.40264 -0.14820 -0.03100 -0.04524 0.01535 0.00176 0.00614 0.00751 0.00401 0.00510 1.13283 0.85402 0.19620 0.10703 0.14707 0.66268 0.41599 0.23436 0.31641 0.31465 0.03164 0.05824 0.04701 0.03845 0.04287 -0.08077 0.03153 0.02346 0.02911 0.01510 0.02664 0.02192 0.25638 0.38339 -0.02489 -0.02479 0.02076 0.00995 0.01176 1.10420 0.88492 0.22021 0.21404 0.21737 0.71869 0.51929 0.50973 0.51320 0.56465 0.40109 0.40864 0.34119 0.19665 -0.00310 0.00469 -0.01342 0.00535 0.00801 0.00600 0.00324 0.00734 0.26773 0.49512 0.04303 0.00425 0.00695 0.00571 0.01211 0.26199 0.47579 0.02381 0.01905 0.00719 0.01052 0.00684 0.26565 0.46439 0.02078 0.01076 0.01029 0.00816 0.00577 1.10418 0.88493 0.21864 0.21728 0.21783 0.72160 0.51550 0.51944 0.51661 0.52991 0.37748 0.37173 0.33851 0.18429 0.02013 -0.03496 -0.01036 0.00670 0.00571 0.00704 0.00807 0.00272 0.26060 0.47722 0.02349 0.01478 0.00554 0.01227 0.00701 0.26695 0.47543 0.04026 0.00998 0.01274 0.00611 0.00533 0.26885 0.47299 0.05788 0.00929 0.00658 0.00581 0.01169 0.26022 0.38080 -0.07694 -0.01077 0.00850 0.01238 0.01681 0.26138 0.37735 -0.03481 -0.00686 0.01271 0.01210 0.01332 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 C C C C C C H H H H N B H C H H H C H H H H H -0.299754 0.005484 0.484633 -0.645609 -0.066130 -0.366518 0.261813 0.250206 0.233016 0.265712 -0.166036 0.333568 0.367442 -0.831990 0.165107 0.194820 0.214188 -0.723000 0.199084 0.183214 0.166924 0.409003 0.364822 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 11 12 14 18 C C C C C C N B C C -0.037941 0.255689 0.484633 -0.645609 0.166886 -0.100806 0.975232 0.333568 -0.257875 -0.173777 1.00000 155.371 -5.253 123.779 -7.653 -20.415 88.979 139.011 -3.292 124.726 -4.774 -16.072 91.513 -39.0208 -30.1674 0.0003 0.0008 0.0008 36.8137 75.2550 105.8593 140.6131 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 69.7131 105.3305 139.7804 164.1202 199.4052 222.4266 285.2968 311.1385 346.6432 372.9730 429.8440 467.4850 493.1202 524.3667 566.4826 665.0584 701.9036 735.2586 788.0855 805.5973 848.4777 856.0836 907.7479 926.0182 1008.7847 1037.4983 1043.2189 1047.8826 1086.0883 1105.1565 1134.3690 1161.9637 1207.1872 1208.3348 1259.0173 1315.4770 1336.5527 1348.9219 1358.7539 1444.9294 1460.1624 1479.5466 1486.9258 1504.7518 1533.2386 1555.2634 1638.2074 1651.8354 1676.3472 1701.8105 2999.6798 3012.5357 3073.5980 3093.5220 3114.6077 3138.7791 3197.6330 3207.4498 3220.0204 3232.7442 3437.8153 3509.3419 3535.6086 2.7232 3.5354 1.0805 1.0474 3.3892 2.6991 1.5884 2.6177 1.7684 2.1591 2.6984 2.7416 3.0398 3.2979 5.1403 2.3188 1.7771 3.9195 1.1977 3.5079 1.3951 1.9706 1.4902 1.7998 1.3618 2.2377 1.7330 1.3484 2.5504 1.4047 2.1888 2.6129 1.1669 1.9566 2.8792 2.3030 1.3374 1.6930 1.8188 1.0498 1.0542 1.1171 1.9944 1.1108 1.7971 1.3571 3.7895 1.1828 1.8053 1.6802 1.0485 1.0503 1.0908 1.0812 1.0952 1.1032 1.0916 1.0891 1.0937 1.0987 1.0332 1.0900 1.0926 0.0078 0.0231 0.0124 0.0166 0.0794 0.0787 0.0762 0.1493 0.1252 0.1770 0.2937 0.3530 0.4355 0.5343 0.9719 0.6043 0.5158 1.2484 0.4383 1.3413 0.5917 0.8509 0.7235 0.9093 0.8165 1.4192 1.1112 0.8724 1.7725 1.0108 1.6594 2.0785 1.0019 1.6832 2.6890 2.3481 1.4076 1.8150 1.9784 1.2914 1.3243 1.4407 2.5979 1.4819 2.4891 1.9341 5.9919 1.9015 2.9890 2.8670 5.5588 5.6161 6.0714 6.0960 6.2598 6.4033 6.5763 6.6016 6.6813 6.7651 7.1947 7.9090 8.0468 3.8273 0.5450 0.7044 0.5448 13.0356 17.2368 1.9121 17.3072 1.2191 3.6365 0.1186 18.6060 15.9345 8.6601 3.8524 7.4628 8.3018 1.2094 73.2642 1.9690 1.4135 5.8143 13.5680 17.2661 0.5432 1.8543 63.5470 0.1981 8.7930 17.6475 36.3346 23.1913 9.5379 8.1584 208.4489 1.3978 107.6490 119.3402 21.1499 0.3433 4.6142 13.3270 54.7854 18.4732 81.0531 57.3427 8.4927 36.2640 87.0632 7.5921 10.7313 2.5203 22.8795 12.5990 14.6573 17.9295 2.3674 0.3755 3.2609 2.4626 101.9423 218.0749 123.0570 0.01 0.03 0.08 -0.00 0.01 0.01 -0.00 -0.01 -0.04 -0.02 -0.02 -0.05 -0.01 -0.00 0.01 0.00 0.03 0.09 0.02 0.04 0.14 0.00 0.01 0.01 -0.01 -0.01 -0.00 0.01 0.04 0.14 -0.04 -0.04 -0.14 0.01 -0.00 -0.01 -0.08 -0.07 -0.18 0.12 0.16 0.17 0.27 0.11 0.07 -0.08 0.22 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