Gaussian 16 GINC-IRENE4540 PENASFRA me_mequinolinamine_prot AS64L-G16RevC.02 11-Feb-2024 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 182.95279999999997 1 1 AuxInfo=1/0/N:16,20,27,9,7,10,5,1,4,24,2,3,15,25,14/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31nC3C3C3C3C3HC3HC3C3HHHNBCHHHCHHHC3NHCHHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s27;s14;/rC:-4.0056,-.0689,-.0901;-2.6323,-.0456,-.1193;-2.06,1.255,-.0461;-2.8215,2.4466,.083;-4.2209,2.3478,.12;-4.4976,-1.033,-.1506;-2.1095,3.6649,.1669;-4.8187,3.2472,.2225;-.7337,3.6927,.116;-.0327,2.4973,-.0348;-2.6637,4.5918,.2721;-.1865,4.6231,.1804;1.0446,2.4396,-.1043;-.7049,1.3598,-.1067;-1.6746,-1.3704,-.1269;-1.2258,-1.6754,1.4242;-2.0979,-1.9268,2.0441;-.5395,-2.5305,1.4759;-.7225,-.8338,1.9227;-2.4012,-2.655,-.8144;-1.7193,-3.513,-.866;-3.2751,-2.9943,-.2379;-2.7489,-2.4606,-1.838;-4.8231,1.0997,.027;-6.1846,.9818,.069;-6.7147,1.8349,.0318;-6.9033,-.2502,-.1735;-6.6808,-.9995,.5917;-7.9713,-.0384,-.1317;-6.6753,-.6789,-1.1562;-.2447,.4519,-.263; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_mequinolinamine_prot.log nprocshared=128 mem=30GB chk=me_mequinolinamine_prot.chk # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regula 1/6=300,18=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=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=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=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_mequinolinamine_prot 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 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 16 16 16 20 20 20 24 25 25 27 27 27 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 31 16 20 17 18 19 21 22 23 25 26 27 28 29 30 1.3739 1.0841 1.4309 1.4228 1.6348 1.42 1.3605 1.4034 1.4135 1.0848 1.3889 1.377 1.0851 1.394 1.0813 1.0811 1.3233 1.0299 1.6432 1.6281 1.0992 1.0977 1.1 1.0972 1.1006 1.0983 1.3672 1.005 1.4468 1.0938 1.0896 1.0961 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 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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 3 10 2 2 16 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 25 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 14 14 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 27 27 27 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 31 31 16 20 20 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 30 29 30 30 117.8785 123.9838 118.1353 114.6117 124.8856 120.3609 123.7887 117.9535 118.2576 118.5521 117.2972 124.1507 119.5767 119.5962 120.827 121.2261 118.9983 119.7756 119.2849 121.386 119.3261 123.632 119.1779 117.1889 124.7406 112.5821 122.6145 107.8203 112.329 111.9697 110.9839 111.0877 114.2574 106.9353 106.4021 106.7725 111.0681 112.1107 113.2769 106.0826 106.9392 106.9412 119.449 120.0656 120.4765 116.7989 124.2606 117.0379 111.4056 108.3545 112.3295 107.8052 108.476 108.3271 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|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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 6 6 24 24 2 2 6 6 1 1 15 15 1 1 3 3 2 2 14 14 2 2 4 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 9 13 13 2 2 2 20 20 20 2 2 2 16 16 16 1 1 5 5 24 24 24 26 26 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 25 25 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 4 4 4 4 14 14 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 25 25 25 25 27 27 27 27 27 27 3 15 3 15 5 25 5 25 4 14 4 14 16 20 16 20 5 7 5 7 10 31 10 31 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 31 3 31 17 18 19 17 18 19 21 22 23 21 22 23 26 27 26 27 28 29 30 28 29 30 179.5405 -4.7948 -1.0319 174.6327 -0.068 -178.9865 179.3582 0.4397 1.6086 -178.2341 -174.2703 5.887 -95.4925 28.3459 79.9391 -156.2225 -1.0623 178.9226 178.78 -1.2351 -179.1323 3.6944 1.016 -176.1573 179.7385 -0.1546 -0.2453 179.8616 0.4273 -179.6426 -179.5888 0.3413 0.6954 179.6094 -179.1962 -0.2823 0.6663 -179.969 -179.2633 0.1014 178.6458 -0.9521 -0.7321 179.67 0.1002 177.0014 -179.5234 -2.6223 63.86 -177.3059 -56.4417 -60.1957 58.6385 179.5026 176.4063 -65.1079 56.0342 -62.098 56.3877 177.5299 -172.3236 -8.5316 8.7691 172.5611 64.8088 -176.7602 -57.1285 -131.4345 -13.0035 106.6282 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|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 24 out of a maximum of 186 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00090 0.00161 0.00239 0.01030 0.01105 0.01564 0.01871 0.01958 0.01993 0.02028 0.02059 0.02086 0.02134 0.02146 0.02175 0.02189 0.02275 0.02343 0.02364 0.02423 0.02493 0.03650 0.04698 0.06018 0.06416 0.07093 0.07253 0.07647 0.11977 0.13183 0.15188 0.15356 0.15916 0.15961 0.15994 0.15996 0.16001 0.16001 0.16016 0.16038 0.16068 0.16092 0.16235 0.16436 0.21497 0.21955 0.22101 0.22313 0.22578 0.23466 0.23586 0.24044 0.24160 0.24810 0.25335 0.25910 0.28288 0.33237 0.33513 0.33821 0.33912 0.34083 0.34122 0.34358 0.34452 0.34864 0.35391 0.35424 0.35705 0.35836 0.35869 0.37157 0.38662 0.39874 0.41190 0.41976 0.43773 0.45014 0.46627 0.46809 0.47164 0.48659 0.49626 0.51485 0.52244 0.59160 0.65172 -6.84641684e-08 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.60388 2.04672 2.70083 2.68698 2.99637 2.68111 2.58686 2.65175 2.67557 2.04881 2.62160 2.59513 2.04946 2.62871 2.04239 2.04300 2.50728 1.91459 2.98021 2.95926 2.06644 2.08301 2.06763 2.06720 2.08014 2.06315 2.56356 1.89974 2.73733 2.06807 2.05675 2.06876 2.06229 2.16594 2.05485 2.03038 2.05399 2.19639 2.11837 2.11804 2.04637 2.08764 2.06196 2.13359 2.07464 2.10553 2.10300 2.11642 2.07448 2.09229 2.07413 2.12503 2.08402 2.15519 2.09108 2.03692 2.17636 2.04714 2.05963 2.12863 2.08760 2.06581 1.92829 1.90874 2.02742 1.81680 1.88114 1.88933 1.94722 1.87283 2.01950 1.83547 1.90372 1.87433 2.05782 2.10089 2.12447 2.05136 2.17864 2.05180 1.94900 1.88996 1.95142 1.88378 1.90218 1.88519 3.12345 -0.08846 -0.03476 3.03651 0.03687 -3.10958 -3.12128 0.01546 0.00546 -3.10487 -3.05930 0.11355 -2.57639 0.51297 0.48744 -2.70639 0.02066 -3.12028 3.13223 -0.00871 3.12278 -0.03040 0.01121 3.14121 3.12927 -0.01885 -0.01300 3.12207 0.00284 -3.14079 -3.13808 0.00147 -0.00825 3.13827 3.12671 -0.00996 0.00149 3.14123 -3.13805 0.00169 -3.14137 0.00030 0.00203 -3.13948 -0.00701 -3.13694 3.13466 0.00473 2.57422 -1.71918 0.42499 -0.51576 1.47401 -2.66499 2.61424 -1.66715 0.42432 -0.57771 1.42408 -2.76763 -3.11820 -0.03453 0.01835 3.10202 1.08122 -3.13025 -1.05535 -2.11831 -0.04660 2.02830 -0.00001 0.00000 0.00002 -0.00001 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 -0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00000 0.00001 0.00000 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0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00002 0.00004 0.00001 -0.00002 -0.00001 -0.00003 0.00003 0.00002 -0.00001 -0.00000 -0.00000 0.00002 -0.00000 -0.00001 -0.00001 0.00001 0.00000 0.00000 0.00007 -0.00006 -0.00001 0.00003 -0.00002 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 0.00001 0.00001 -0.00002 0.00015 -0.00010 -0.00005 -0.00010 -0.00006 0.00011 -0.00006 -0.00002 0.00012 0.00021 -0.00009 -0.00013 0.00008 0.00004 -0.00011 -0.00000 -0.00001 0.00002 0.00004 0.00001 0.00004 0.00007 0.00000 -0.00007 0.00005 0.00001 -0.00005 0.00004 0.00008 0.00003 0.00007 -0.00012 -0.00025 -0.00013 -0.00026 0.00005 0.00008 -0.00000 0.00002 -0.00021 -0.00023 -0.00016 -0.00018 -0.00004 -0.00003 -0.00007 -0.00005 0.00002 0.00005 0.00004 0.00008 0.00002 -0.00005 0.00001 -0.00006 0.00003 0.00002 0.00004 0.00003 0.00012 0.00026 0.00005 0.00019 0.00001 -0.00002 0.00002 -0.00000 -0.00003 -0.00002 -0.00000 0.00000 -0.00001 -0.00004 0.00000 -0.00003 -0.00018 -0.00034 -0.00016 -0.00016 -0.00032 -0.00014 0.00105 0.00121 0.00093 0.00104 0.00120 0.00091 -0.00093 0.00097 -0.00107 0.00083 -0.00008 0.00002 -0.00009 0.00182 0.00192 0.00181 -0.00001 0.00000 0.00003 -0.00001 0.00000 0.00000 -0.00002 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 -0.00000 -0.00001 -0.00004 -0.00006 -0.00003 0.00007 -0.00002 0.00001 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00002 0.00002 0.00001 -0.00003 0.00002 0.00001 -0.00003 0.00002 -0.00001 -0.00000 0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00001 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00011 0.00009 0.00002 0.00016 -0.00025 0.00003 0.00002 0.00010 -0.00006 -0.00002 -0.00012 0.00009 -0.00001 0.00000 0.00004 0.00001 0.00002 -0.00002 -0.00000 0.00002 -0.00000 0.00003 -0.00001 -0.00002 0.00001 0.00000 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2.04881 2.62160 2.59513 2.04946 2.62871 2.04239 2.04300 2.50728 1.91458 2.98020 2.95924 2.06642 2.08306 2.06759 2.06717 2.08016 2.06316 2.56355 1.89973 2.73733 2.06809 2.05675 2.06874 2.06228 2.16593 2.05487 2.03039 2.05403 2.19635 2.11837 2.11804 2.04637 2.08763 2.06197 2.13358 2.07464 2.10553 2.10300 2.11641 2.07449 2.09228 2.07412 2.12503 2.08403 2.15519 2.09109 2.03691 2.17636 2.04716 2.05961 2.12867 2.08759 2.06578 1.92836 1.90843 2.02756 1.81676 1.88121 1.88938 1.94741 1.87263 2.01946 1.83553 1.90376 1.87427 2.05782 2.10089 2.12446 2.05140 2.17868 2.05184 1.94909 1.88995 1.95133 1.88384 1.90219 1.88513 3.12343 -0.08842 -0.03474 3.03659 0.03674 -3.10982 -3.12137 0.01525 0.00553 -3.10481 -3.05930 0.11355 -2.57643 0.51297 0.48747 -2.70632 0.02062 -3.12027 3.13219 -0.00870 3.12276 -0.03046 0.01118 3.14115 3.12928 -0.01892 -0.01304 3.12194 0.00285 -3.14081 -3.13802 0.00150 -0.00810 3.13853 3.12677 -0.00978 0.00146 3.14120 -3.13804 0.00170 -3.14136 0.00032 0.00204 -3.13947 -0.00700 -3.13689 3.13467 0.00478 2.57429 -1.71931 0.42479 -0.51574 1.47385 -2.66523 2.61491 -1.66643 0.42479 -0.57700 1.42485 -2.76712 -3.11941 -0.03340 0.01702 3.10303 1.08110 -3.13025 -1.05549 -2.11609 -0.04425 2.03051 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.001647 0.000359 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.423380e-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 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 16 16 16 20 20 20 24 25 25 27 27 27 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 31 16 20 17 18 19 21 22 23 25 26 27 28 29 30 1.3779 1.0831 1.4292 1.4219 1.5856 1.4188 1.3689 1.4032 1.4158 1.0842 1.3873 1.3733 1.0845 1.3911 1.0808 1.0811 1.3268 1.0132 1.5771 1.566 1.0935 1.1023 1.0941 1.0939 1.1008 1.0918 1.3566 1.0053 1.4485 1.0944 1.0884 1.0947 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 3 10 2 2 16 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 25 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 14 14 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 27 27 27 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 31 31 16 20 20 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 30 29 30 30 118.1606 124.0989 117.734 116.3321 117.6852 125.844 121.3737 121.3549 117.2485 119.6128 118.1417 122.2455 118.8678 120.6378 120.4933 121.2618 118.8589 119.8792 118.8386 121.7555 119.4058 123.4831 119.8103 116.7067 124.6965 117.2924 118.0079 121.9617 119.6104 118.3624 110.4831 109.3628 116.1626 104.0952 107.7813 108.2505 111.5673 107.3052 115.7091 105.1644 109.075 107.3912 117.9043 120.372 121.7232 117.5343 124.8271 117.5597 111.6696 108.2865 111.8082 107.9324 108.9869 108.0136 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 6 6 24 24 2 2 6 6 1 1 15 15 1 1 3 3 2 2 14 14 2 2 4 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 9 13 13 2 2 2 20 20 20 2 2 2 16 16 16 1 1 5 5 24 24 24 26 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 25 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 4 4 4 4 14 14 14 14 5 5 5 5 7 7 7 7 24 24 24 24 9 9 9 9 10 10 10 10 14 14 14 14 16 16 16 16 16 16 20 20 20 20 20 20 25 25 25 25 27 27 27 27 27 3 15 3 15 5 25 5 25 4 14 4 14 16 20 16 20 5 7 5 7 10 31 10 31 8 24 8 24 9 11 9 11 1 25 1 25 10 12 10 12 13 14 13 14 3 31 3 31 17 18 19 17 18 19 21 22 23 21 22 23 26 27 26 27 28 29 30 28 29 178.9606 -5.0684 -1.9916 173.9793 2.1123 -178.1657 -178.8362 0.8858 0.3129 -177.8961 -175.2851 6.5059 -147.6163 29.3909 27.9283 -155.0645 1.184 -178.7789 179.4637 -0.4992 178.9224 -1.7418 0.6423 179.9781 179.2941 -1.0801 -0.7446 178.8812 0.1628 -179.9538 -179.799 0.0844 -0.4726 179.8094 179.1472 -0.5709 0.0852 179.9791 -179.797 0.0969 -179.9875 0.0174 0.116 -179.8791 -0.4019 -179.7334 179.6027 0.2712 147.4921 -98.502 24.3504 -29.5511 84.4548 -152.6928 149.7852 -95.5209 24.3118 -33.1001 81.5938 -158.5735 -178.6595 -1.9787 1.0516 177.7325 61.9496 -179.3499 -60.4668 -121.3704 -2.6699 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 7 6 No pseudopotential on this center. 8 1 No pseudopotential on this center. 9 6 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 7 No pseudopotential on this center. 15 5 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 6 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. 24 6 No pseudopotential on this center. 25 7 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 31 31 31 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 0 0 0 0 0 0 0 0 182.95279999999997 AuxInfo=1/0/N:16,20,27,9,7,10,5,1,4,24,2,3,15,25,14/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31nC3C3C3C3C3HC3HC3C3HHHNBCHHHCHHHC3NHCHHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s27;s14;/rC:-4.0056,-.0689,-.0901;-2.6323,-.0456,-.1193;-2.0601,1.255,-.0461;-2.8214,2.4466,.083;-4.2209,2.3478,.12;-4.4976,-1.033,-.1506;-2.1095,3.6649,.1669;-4.8187,3.2472,.2225;-.7337,3.6927,.116;-.0327,2.4973,-.0348;-2.6637,4.5918,.272;-.1865,4.6231,.1804;1.0446,2.4396,-.1043;-.705,1.3598,-.1067;-1.6746,-1.3704,-.1269;-1.2258,-1.6754,1.4241;-2.0979,-1.9268,2.0441;-.5395,-2.5305,1.4759;-.7225,-.8338,1.9227;-2.4012,-2.655,-.8144;-1.7193,-3.513,-.866;-3.2751,-2.9943,-.2379;-2.7489,-2.4606,-1.838;-4.8231,1.0997,.027;-6.1846,.9818,.069;-6.7147,1.8349,.0318;-6.9034,-.2502,-.1735;-6.6808,-.9995,.5917;-7.9713,-.0384,-.1317;-6.6753,-.6789,-1.1562;-.2446,.4519,-.263; 0.000000 1.373855 0.000000 2.353679 1.422754 0.000000 2.785693 2.507551 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1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 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|16 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|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|24 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|25 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|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 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|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10446 0.88461 0.24043 0.23039 0.16356 0.76083 0.53414 0.52764 0.41810 0.45683 0.22398 0.24748 0.35614 -0.28247 0.00066 0.24508 0.00737 0.00403 0.00909 0.00476 0.01479 0.02392 1.10443 0.88473 0.23509 0.23333 0.16530 0.75321 0.53563 0.54515 0.42889 0.45543 0.21242 0.15833 0.37451 -0.49719 0.01763 -0.28335 -0.05443 0.00379 0.00996 0.00608 0.01715 0.01834 1.10444 0.88477 0.20403 0.24733 0.18006 0.76069 0.47998 0.55972 0.46486 0.39365 0.02768 0.14245 0.33712 0.01961 0.24742 0.01537 0.09326 0.00600 0.01543 0.01203 0.03430 0.02465 1.10438 0.88480 0.23895 0.23069 0.16944 0.76018 0.54149 0.52931 0.44628 0.38271 0.26192 0.16422 0.35629 -0.67214 0.05086 -0.00958 -0.12484 0.00459 0.01597 0.00726 0.02111 0.02575 1.10429 0.88475 0.22839 0.23161 0.18755 0.74675 0.51916 0.52000 0.47137 0.43353 0.18360 0.21873 0.38326 0.06303 0.39426 0.08498 0.04210 0.00419 0.00783 0.00567 0.01653 0.01885 0.27247 0.47606 0.03001 -0.08946 0.00690 0.01346 0.00569 1.10453 0.88457 0.24420 0.23599 0.14972 0.76967 0.54227 0.53745 0.39049 0.46679 0.15751 0.20752 0.31316 -0.20856 0.01428 0.07741 0.04664 0.00386 0.01061 0.00539 0.01739 0.02243 0.26969 0.49102 0.02991 -0.05769 0.00699 0.01238 0.00649 1.10434 0.88468 0.23965 0.23380 0.17244 0.75133 0.53421 0.52832 0.44601 0.48051 0.17744 0.24966 0.36068 0.09771 0.05851 0.09507 -0.00658 0.00390 0.00766 0.00545 0.01587 0.02231 1.10449 0.88459 0.24067 0.22896 0.16288 0.76689 0.53763 0.50862 0.41908 0.45425 0.19840 0.08629 0.30225 -0.09072 0.14641 0.02770 0.01672 0.00530 0.00565 0.01872 0.02649 0.02366 0.26947 0.48559 -0.00075 -0.04478 0.00700 0.01293 0.00455 0.26889 0.48102 -0.01665 -0.06093 0.00694 0.01267 0.00553 0.26888 0.47918 -0.01967 -0.04872 0.01603 0.00314 0.00507 1.09527 0.89583 0.26323 0.26853 0.27292 0.85389 0.60275 0.60957 0.62322 0.65331 0.30630 0.32519 0.53120 -0.22655 -0.07441 -0.15763 -0.05627 0.00252 0.00670 0.00362 0.00997 0.01167 1.13284 0.85398 0.15551 0.20270 0.09208 0.66344 0.32752 0.42724 0.21363 0.33497 0.05619 0.04154 0.03290 0.01881 -0.05444 -0.01971 0.03949 0.01478 0.01738 0.02257 0.03052 0.03138 1.10420 0.88493 0.22230 0.21628 0.21377 0.71831 0.52827 0.50799 0.50808 0.56397 0.36206 0.42993 0.35092 0.20128 -0.03808 0.03703 -0.00706 0.00153 0.00811 0.01032 0.00773 0.00243 0.26597 0.46781 0.02576 0.00878 0.00598 0.01160 0.00660 0.26129 0.48462 0.02096 0.03247 0.01141 0.00523 0.00822 0.26907 0.46991 0.05303 0.00717 0.00620 0.00830 0.00933 1.10419 0.88493 0.21586 0.22500 0.21258 0.72172 0.51106 0.53251 0.50641 0.52918 0.37722 0.36623 0.35139 0.19564 0.01077 -0.03196 0.00311 0.00415 0.01055 0.00455 0.00321 0.00784 0.26650 0.47496 0.03428 0.00035 0.00886 0.00972 0.00562 0.26137 0.47824 0.02107 0.01557 0.00779 0.00805 0.00889 0.26934 0.47506 0.06244 0.01748 0.00810 0.00600 0.00998 1.10451 0.88476 0.21906 0.24557 0.16243 0.76593 0.50543 0.55438 0.42981 0.34350 0.03138 0.12243 0.30832 0.52295 0.02797 0.34182 0.03298 0.00590 0.02996 0.00974 0.03047 0.02760 1.09515 0.89609 0.24287 0.24520 0.32583 0.82530 0.56501 0.57228 0.71184 0.66786 0.30371 0.36801 0.61852 -0.15610 -0.03744 -0.02942 -0.00416 0.00255 0.00416 0.00227 0.00937 0.00951 0.27085 0.39350 -0.04712 -0.01878 0.01013 0.01674 0.01513 1.10433 0.88499 0.21610 0.19501 0.22670 0.73333 0.51398 0.47978 0.53615 0.49956 0.31716 0.20247 0.33457 0.09652 0.05690 -0.00901 0.00916 0.01098 0.00414 0.02285 0.01225 0.01396 0.27208 0.47899 0.04452 -0.00640 0.00437 0.00696 0.01018 0.27124 0.48112 0.01915 -0.01097 0.01293 0.00372 0.00535 0.27205 0.47875 0.04177 -0.00840 0.00466 0.00618 0.01062 0.26346 0.39045 -0.02341 -0.08143 0.01100 0.02117 0.01049 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 24 25 26 27 28 29 30 31 C C C C C H C H C C H H H N B C H H H C H H H C N H C H H H H -0.175819 0.675565 -0.254842 0.610352 -0.750434 0.284873 0.006686 0.241215 -0.462987 -0.074955 0.265986 0.302518 0.296073 0.179163 0.364672 -0.834285 0.207497 0.175795 0.176986 -0.746160 0.199711 0.199027 0.151594 -0.706894 -0.238404 0.359541 -0.461863 0.189303 0.217451 0.194365 0.408270 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 49 50 51 52 53 54 55 56 57 58 O O O O O V V V V V -0.460188 -0.455493 -0.448996 -0.401467 -0.338305 -0.095664 -0.041404 -0.029575 -0.004996 0.006254 1.257695 1.403125 1.280903 1.212025 1.493425 1.424584 1.111604 1.404341 0.196299 0.169689 5.984069064081D+02 -11.7354 6.5227 0.4654 13.4344 -11.6851 -51.3971 -91.2960 -11.6486 2.7655 0.0751 39.7743 0.0623 -39.8366 -11.6486 2.7655 0.0751 265.7096 -75.0747 -18.8150 180.1437 12.1262 -29.1768 268.0482 -76.2030 0.0368 5.9060 -3361.4770 -1819.0938 -198.6359 -23.0309 94.6328 205.2913 -12.7044 -83.1174 -17.1665 -1192.2158 -1240.4582 -457.3605 -30.9550 -27.2299 181.9552 0 -601.0714733 2.987E-9 1.353E-5 29.5711932,0.046342,-29.6175352,-8.6604328,2.0561104,0.0558255 C01 [X(C12H16B1N2)] 0.942936 1.1012474 0.0502059 0.000011054 -0.000017869 0.000002639 0.000007524 0.000017875 0.000003802 -0.000003619 0.000008618 -0.000002488 -0.000005049 0.000002156 -0.000001027 -0.000003431 -0.000004425 -0.000005479 0.000004796 -0.000006749 -0.000001645 -0.000004869 0.000001763 -0.000003539 -0.000007500 -0.000003959 -0.000008051 -0.000010381 0.000004701 -0.000002897 -0.000006324 0.000004540 0.000000149 -0.000005509 0.000002720 -0.000008565 -0.000008926 0.000007143 -0.000004368 -0.000004853 0.000009023 0.000002149 0.000000501 -0.000018507 -0.000001751 -0.000015303 -0.000027530 -0.000026466 -0.000031689 0.000004980 0.000078767 0.000007799 0.000020066 0.000009423 0.000022316 0.000013628 -0.000034514 0.000010245 0.000000694 -0.000003325 0.000009461 0.000008687 0.000010055 0.000015534 -0.000001354 0.000007197 0.000016824 0.000009923 0.000006762 0.000009001 -0.000008895 0.000002073 0.000003908 0.000004749 -0.000000674 -0.000000971 -0.000005842 -0.000027414 -0.000004205 -0.000007764 0.000002410 -0.000000035 -0.000007756 0.000003070 0.000000328 -0.000007272 -0.000003309 0.000001503 -0.000010286 -0.000010235 0.000005119 -0.000008916 -0.000003039 -0.000013250 0.000015856 0.000020290 182.95279999999997 AuxInfo=1/0/N:16,20,27,9,7,10,5,1,4,24,2,3,15,25,14/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31nC3C3C3C3C3HC3HC3C3HHHNBCHHHCHHHC3NHCHHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s27;s14;/rC:-4.1184,-.0423,-.0806;-2.7469,-.0626,.0499;-2.1008,1.2023,.1158;-2.8386,2.4126,.0564;-4.2375,2.3676,-.045;-4.6393,-.9893,-.1509;-2.1234,3.6337,.1015;-4.7902,3.2998,-.0779;-.7536,3.6541,.1967;-.0664,2.4457,.2473;-2.6759,4.5659,.0576;-.1996,4.5814,.2315;1.0097,2.3742,.3225;-.7383,1.3025,.2028;-2.0431,-1.4743,.2112;-.7326,-1.6607,1.0685;-.7168,-2.6505,1.5331;.144,-1.6638,.4002;-.5612,-.9196,1.8551;-2.6943,-2.7422,-.4375;-1.9392,-3.4801,-.7239;-3.2977,-3.2346,.3404;-3.3506,-2.5541,-1.2894;-4.9029,1.152,-.1099;-6.2544,1.0828,-.2043;-6.7626,1.9494,-.2423;-7.0136,-.1451,-.3231;-6.8793,-.7894,.5512;-8.0691,.1113,-.3914;-6.7423,-.7055,-1.2236;-.2107,.4386,.2456; Gaussian 16 GINC-IRENE4540 PENASFRA me_mequinolinamine_prot AS64L-G16RevC.02 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 0 0 0 0 0 0 0 0 182.95279999999997 AuxInfo=1/0/N:16,20,27,9,7,10,5,1,4,24,2,3,15,25,14/E:(1,2)/CRV:4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.3,12.3/rA:31nC3C3C3C3C3HC3HC3C3HHHNBCHHHCHHHC3NHCHHHH/rB:s1;s2;s3;s4;s1;s4;s5;s7;s9;s7;s9;s10;s3s10;s2;s15;s16;s16;s16;s15;s20;s20;s20;s1s5;s24;s25;s25;s27;s27;s27;s14;/rC:-4.1184,-.0423,-.0806;-2.7469,-.0626,.0499;-2.1008,1.2023,.1158;-2.8386,2.4126,.0564;-4.2375,2.3676,-.045;-4.6393,-.9893,-.1509;-2.1234,3.6337,.1015;-4.7902,3.2998,-.0779;-.7536,3.6541,.1967;-.0664,2.4457,.2473;-2.6759,4.5659,.0576;-.1996,4.5815,.2315;1.0097,2.3742,.3225;-.7383,1.3025,.2028;-2.0431,-1.4743,.2112;-.7326,-1.6607,1.0685;-.7168,-2.6505,1.5331;.144,-1.6638,.4002;-.5612,-.9196,1.8551;-2.6943,-2.7422,-.4375;-1.9392,-3.4801,-.7239;-3.2977,-3.2346,.3404;-3.3506,-2.5541,-1.2894;-4.9029,1.152,-.1099;-6.2544,1.0828,-.2043;-6.7626,1.9494,-.2423;-7.0136,-.1451,-.3231;-6.8793,-.7894,.5512;-8.0691,.1113,-.3914;-6.7423,-.7055,-1.2236;-.2107,.4386,.2456; me_mequinolinamine_prot 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 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 2 2 3 3 4 4 5 5 7 7 9 9 10 10 14 15 15 16 16 16 20 20 20 24 25 25 27 27 27 2 6 24 3 15 4 14 5 7 8 24 9 11 10 12 13 14 31 16 20 17 18 19 21 22 23 25 26 27 28 29 30 1.3779 1.0831 1.4292 1.4219 1.5856 1.4188 1.3689 1.4032 1.4158 1.0842 1.3873 1.3733 1.0845 1.3911 1.0808 1.0811 1.3268 1.0132 1.5771 1.566 1.0935 1.1023 1.0941 1.0939 1.1008 1.0918 1.3566 1.0053 1.4485 1.0944 1.0884 1.0947 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 2 2 6 1 1 3 2 2 4 3 3 5 4 4 8 4 4 9 7 7 10 9 9 13 3 3 10 2 2 16 15 15 15 17 17 18 15 15 15 21 21 22 1 1 5 24 24 26 25 25 25 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 7 7 7 9 9 9 10 10 10 14 14 14 15 15 15 16 16 16 16 16 16 20 20 20 20 20 20 24 24 24 25 25 25 27 27 27 27 27 27 6 24 24 3 15 15 4 14 14 5 7 7 8 24 24 9 11 11 10 12 12 13 14 14 10 31 31 16 20 20 17 18 19 18 19 19 21 22 23 22 23 23 5 25 25 26 27 27 28 29 30 29 30 30 118.1606 124.0989 117.734 116.3321 117.6852 125.844 121.3737 121.3549 117.2485 119.6128 118.1417 122.2455 118.8678 120.6378 120.4933 121.2618 118.8589 119.8792 118.8386 121.7555 119.4058 123.4831 119.8103 116.7067 124.6965 117.2924 118.0079 121.9617 119.6104 118.3624 110.4831 109.3628 116.1626 104.0952 107.7813 108.2505 111.5673 107.3052 115.7091 105.1644 109.075 107.3912 117.9043 120.372 121.7232 117.5343 124.8271 117.5597 111.6696 108.2865 111.8082 107.9324 108.9869 108.0136 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 6 6 24 24 2 2 6 6 1 1 15 15 1 1 3 3 2 2 14 14 2 2 4 4 3 3 7 7 3 3 5 5 4 4 8 8 4 4 11 11 7 7 12 12 9 9 13 13 2 2 2 20 20 20 2 2 2 16 16 16 1 1 5 5 24 24 24 26 26 26 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 5 5 5 5 7 7 7 7 9 9 9 9 10 10 10 10 15 15 15 15 15 15 15 15 15 15 15 15 24 24 24 24 25 25 25 25 25 25 2 2 2 2 24 24 24 24 3 3 3 3 15 15 15 15 4 4 4 4 14 14 14 14 5 5 5 5 7 7 7 7 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analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00066 0.00149 0.00226 0.00290 0.01100 0.01134 0.01343 0.01507 0.01598 0.01633 0.01699 0.01747 0.01967 0.02092 0.02144 0.02268 0.02390 0.02577 0.02690 0.02847 0.03048 0.03095 0.03983 0.04204 0.05164 0.05282 0.06177 0.06195 0.09652 0.10245 0.10651 0.10898 0.10980 0.11008 0.11532 0.11914 0.12295 0.12742 0.12998 0.13085 0.13205 0.13629 0.15851 0.15909 0.16689 0.17976 0.18082 0.18762 0.19321 0.19510 0.20348 0.20774 0.21503 0.23646 0.24872 0.25698 0.27212 0.28377 0.30283 0.32312 0.32733 0.33039 0.33145 0.33410 0.33917 0.34043 0.34293 0.34611 0.35179 0.36074 0.36281 0.36907 0.37091 0.37412 0.38233 0.38611 0.39173 0.42074 0.44234 0.45324 0.46657 0.48508 0.49086 0.50548 0.51692 0.55228 0.55550 Angle between quadratic step and forces= 81.22 degrees. 1 2 3 0.00089548 0.00000202 0.00000000 0.00000132 0.00000065 0.00000065 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 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 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 2.60388 2.04672 2.70083 2.68698 2.99637 2.68111 2.58686 2.65175 2.67557 2.04881 2.62160 2.59513 2.04946 2.62871 2.04239 2.04300 2.50728 1.91459 2.98021 2.95926 2.06644 2.08301 2.06763 2.06720 2.08014 2.06315 2.56356 1.89974 2.73733 2.06807 2.05675 2.06876 2.06229 2.16594 2.05485 2.03038 2.05399 2.19639 2.11837 2.11804 2.04637 2.08764 2.06196 2.13359 2.07464 2.10553 2.10300 2.11642 2.07448 2.09229 2.07413 2.12503 2.08402 2.15519 2.09108 2.03692 2.17636 2.04714 2.05963 2.12863 2.08760 2.06581 1.92829 1.90874 2.02742 1.81680 1.88114 1.88933 1.94722 1.87283 2.01950 1.83547 1.90372 1.87433 2.05782 2.10089 2.12447 2.05136 2.17864 2.05180 1.94900 1.88996 1.95142 1.88378 1.90218 1.88519 3.12345 -0.08846 -0.03476 3.03651 0.03687 -3.10958 -3.12128 0.01546 0.00546 -3.10487 -3.05930 0.11355 -2.57639 0.51297 0.48744 -2.70639 0.02066 -3.12028 3.13223 -0.00871 3.12278 -0.03040 0.01121 3.14121 3.12927 -0.01885 -0.01300 3.12207 0.00284 -3.14079 -3.13808 0.00147 -0.00825 3.13827 3.12671 -0.00996 0.00149 3.14123 -3.13805 0.00169 -3.14137 0.00030 0.00203 -3.13948 -0.00701 -3.13694 3.13466 0.00473 2.57422 -1.71918 0.42499 -0.51576 1.47401 -2.66499 2.61424 -1.66715 0.42432 -0.57771 1.42408 -2.76763 -3.11820 -0.03453 0.01835 3.10202 1.08122 -3.13025 -1.05535 -2.11831 -0.04660 2.02830 -0.00001 0.00000 0.00002 -0.00001 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 -0.00001 0.00001 -0.00002 -0.00001 0.00004 -0.00001 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00002 -0.00002 0.00001 -0.00002 0.00001 -0.00001 -0.00000 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 -0.00000 -0.00000 0.00001 -0.00003 0.00004 -0.00000 0.00001 -0.00004 0.00002 0.00001 -0.00001 0.00001 -0.00000 -0.00002 0.00001 0.00001 -0.00000 0.00000 0.00000 0.00001 -0.00002 -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 -0.00001 -0.00001 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 0.00001 0.00001 -0.00000 -0.00001 -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 0.00001 0.00000 0.00001 0.00001 0.00000 -0.00001 0.00000 -0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00004 -0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00009 -0.00005 0.00016 -0.00005 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00005 -0.00000 -0.00004 0.00001 -0.00004 0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00006 0.00019 -0.00012 0.00023 -0.00069 0.00035 0.00003 0.00001 0.00005 -0.00006 -0.00018 0.00018 -0.00000 -0.00001 0.00007 0.00002 -0.00001 -0.00002 0.00010 0.00010 0.00008 0.00024 -0.00003 -0.00025 0.00018 0.00003 -0.00017 0.00007 0.00017 0.00011 0.00021 -0.00019 -0.00056 -0.00015 -0.00052 -0.00003 -0.00008 -0.00014 -0.00019 -0.00021 0.00003 -0.00011 0.00014 0.00004 0.00015 0.00009 0.00020 -0.00018 -0.00036 -0.00023 -0.00041 0.00006 -0.00012 -0.00006 -0.00024 -0.00004 -0.00011 0.00007 0.00000 0.00018 0.00056 0.00001 0.00039 -0.00011 -0.00008 -0.00004 -0.00001 0.00012 0.00010 0.00009 0.00007 0.00008 0.00026 0.00006 0.00024 -0.00007 -0.00031 -0.00054 -0.00033 -0.00056 -0.00080 -0.00038 -0.00052 -0.00045 -0.00014 -0.00029 -0.00021 -0.00312 0.00270 -0.00351 0.00231 0.00018 0.00052 0.00015 0.00600 0.00635 0.00597 -0.00002 0.00000 0.00004 -0.00000 0.00003 0.00000 -0.00002 -0.00001 0.00001 0.00000 0.00001 -0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00003 0.00003 -0.00009 -0.00005 0.00016 -0.00005 0.00002 -0.00002 -0.00001 -0.00003 -0.00001 -0.00002 0.00005 -0.00000 -0.00004 0.00001 -0.00004 0.00003 0.00002 -0.00002 0.00001 0.00002 -0.00004 0.00002 -0.00001 -0.00001 0.00003 0.00001 -0.00000 -0.00001 -0.00000 0.00003 -0.00002 0.00001 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00001 -0.00000 0.00001 -0.00006 0.00019 -0.00012 0.00023 -0.00069 0.00035 0.00003 0.00001 0.00005 -0.00006 -0.00018 0.00018 -0.00000 -0.00001 0.00007 0.00002 -0.00001 -0.00002 0.00010 0.00009 0.00007 0.00024 -0.00003 -0.00025 0.00018 0.00003 -0.00017 0.00007 0.00017 0.00011 0.00021 -0.00019 -0.00056 -0.00015 -0.00052 -0.00003 -0.00008 -0.00014 -0.00019 -0.00021 0.00003 -0.00011 0.00014 0.00004 0.00015 0.00009 0.00020 -0.00018 -0.00036 -0.00023 -0.00041 0.00006 -0.00012 -0.00006 -0.00024 -0.00004 -0.00011 0.00007 0.00000 0.00018 0.00056 0.00001 0.00039 -0.00011 -0.00008 -0.00004 -0.00001 0.00012 0.00010 0.00009 0.00007 0.00008 0.00026 0.00006 0.00024 -0.00007 -0.00031 -0.00054 -0.00033 -0.00056 -0.00080 -0.00038 -0.00052 -0.00045 -0.00014 -0.00029 -0.00021 -0.00312 0.00270 -0.00351 0.00231 0.00018 0.00052 0.00015 0.00600 0.00635 0.00597 2.60386 2.04672 2.70086 2.68697 2.99640 2.68111 2.58684 2.65173 2.67557 2.04881 2.62161 2.59512 2.04946 2.62871 2.04239 2.04300 2.50728 1.91456 2.98024 2.95917 2.06639 2.08317 2.06757 2.06722 2.08012 2.06314 2.56353 1.89973 2.73732 2.06812 2.05675 2.06871 2.06230 2.16590 2.05487 2.03039 2.05397 2.19641 2.11839 2.11800 2.04639 2.08762 2.06195 2.13361 2.07465 2.10552 2.10299 2.11641 2.07451 2.09226 2.07413 2.12503 2.08402 2.15518 2.09108 2.03692 2.17635 2.04714 2.05963 2.12857 2.08779 2.06570 1.92852 1.90805 2.02777 1.81683 1.88115 1.88938 1.94715 1.87265 2.01968 1.83546 1.90371 1.87440 2.05784 2.10088 2.12445 2.05146 2.17874 2.05188 1.94924 1.88993 1.95117 1.88395 1.90221 1.88502 3.12353 -0.08829 -0.03465 3.03672 0.03668 -3.11014 -3.12143 0.01494 0.00543 -3.10496 -3.05944 0.11336 -2.57661 0.51300 0.48733 -2.70625 0.02071 -3.12013 3.13232 -0.00851 3.12261 -0.03076 0.01099 3.14081 3.12933 -0.01897 -0.01306 3.12183 0.00280 -3.14090 -3.13801 0.00148 -0.00807 3.13883 3.12671 -0.00958 0.00138 3.14115 -3.13809 0.00168 -3.14126 0.00040 0.00211 -3.13941 -0.00694 -3.13668 3.13471 0.00497 2.57415 -1.71949 0.42445 -0.51609 1.47345 -2.66579 2.61386 -1.66768 0.42387 -0.57785 1.42380 -2.76784 -3.12132 -0.03183 0.01484 3.10433 1.08140 -3.12973 -1.05520 -2.11231 -0.04025 2.03428 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000042 0.000009 0.004440 0.000895 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.081473e-07 0.000000 1.377913 0.000000 2.378767 1.421886 0.000000 2.771843 2.476942 1.418783 0.000000 2.413103 2.852553 2.439178 1.403243 0.000000 1.083075 2.116681 3.364265 3.854632 3.382519 0.000000 4.186410 3.748869 2.431557 1.415848 2.468563 5.269275 0.000000 3.408901 3.936644 3.416145 2.147918 1.084183 4.292331 2.693579 0.000000 5.006256 4.220066 2.798751 2.430756 3.721729 6.064728 1.373282 4.061418 0.000000 4.766198 3.676360 2.387894 2.779015 4.182063 5.733168 2.379872 4.811368 1.391054 0.000000 4.830655 4.629061 3.412933 2.159419 2.698425 5.895618 1.084529 2.468102 2.132142 3.367593 0.000000 6.069095 5.299930 3.879026 3.420424 4.613284 7.133769 2.148554 4.776192 1.080786 2.139970 2.482471 0.000000 5.683307 4.486032 3.330352 3.857752 5.260081 6.591568 3.384011 5.886916 2.182472 1.081110 4.296212 2.518465 0.000000 3.648847 2.433366 1.368908 2.380192 3.666112 4.538193 2.713532 4.526116 2.351694 1.326796 3.798057 3.323070 2.053899 0.000000 2.538309 1.585612 2.678876 3.970505 4.431870 2.665875 5.109774 5.515610 5.288053 4.390310 6.075178 6.330165 4.913532 3.068046 0.000000 3.924762 2.765626 3.313002 4.695913 5.454488 4.147324 5.558740 6.510328 5.385855 4.240352 6.600638 6.320529 4.457861 3.087035 1.577061 0.000000 4.580166 3.608043 4.332160 5.684871 6.329838 4.580559 6.596850 7.388717 6.444765 5.295972 7.621737 7.366321 5.449210 4.170845 2.211294 1.093511 0.000000 4.585724 3.323187 3.651581 5.062743 5.970590 4.861972 5.770040 7.015097 5.396949 4.117707 6.846749 6.256966 4.130484 3.100986 2.203373 1.102282 1.731439 0.000000 4.143745 2.961453 3.146063 4.418819 5.285013 4.545300 5.123284 6.278853 4.868907 3.762355 6.147656 5.747087 3.958037 2.774732 2.281645 1.094140 1.767389 1.779768 0.000000 3.073258 2.723997 4.027003 5.180368 5.352138 2.633997 6.423978 6.405236 6.714209 5.855619 7.324807 7.765703 6.361922 4.538138 1.565972 2.699218 2.793185 3.149650 3.623149 0.000000 4.120827 3.595841 4.759783 6.011780 6.319699 3.717916 7.163848 7.383205 7.290406 6.290111 8.117328 8.302260 6.638060 5.017351 2.215472 2.824707 2.697504 2.983689 3.886619 1.093913 0.000000 3.322916 3.232516 4.600958 5.672945 5.693556 2.661351 6.972028 6.715696 7.344893 6.535722 7.830331 8.408385 7.071970 5.210991 2.165514 3.096313 2.902541 3.783673 3.891230 1.100762 1.743072 0.000000 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4.811144 4.142925 2.289556 1.013156 2.649092 2.314380 3.384654 2.137674 2.134911 4.092866 4.391303 4.799008 4.601261 4.759406 6.094565 6.741503 6.851499 6.787527 7.890986 6.791837 0.000000 0.7296426 0.5315801 0.3147796 1 -601.071473310 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.13D-14 1.04D-09 XBig12= 1.41D+02 6.01D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.13D-14 1.04D-09 XBig12= 1.20D+01 5.13D-01. 93 vectors produced by pass 2 Test12= 2.13D-14 1.04D-09 XBig12= 3.01D-01 1.07D-01. 93 vectors produced by pass 3 Test12= 2.13D-14 1.04D-09 XBig12= 3.22D-03 5.44D-03. 93 vectors produced by pass 4 Test12= 2.13D-14 1.04D-09 XBig12= 2.63D-05 4.44D-04. 93 vectors produced by pass 5 Test12= 2.13D-14 1.04D-09 XBig12= 1.78D-07 4.22D-05. 91 vectors produced by pass 6 Test12= 2.13D-14 1.04D-09 XBig12= 1.11D-09 3.00D-06. 33 vectors produced by pass 7 Test12= 2.13D-14 1.04D-09 XBig12= 5.93D-12 1.66D-07. 3 vectors produced by pass 8 Test12= 2.13D-14 1.04D-09 XBig12= 3.59D-14 1.44D-08. 1 vectors produced by pass 9 Test12= 2.13D-14 1.04D-09 XBig12= 1.73D-16 1.25D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 686 with 96 vectors. Isotropic polarizability for W= 0.000000 201.89 Bohr**3. 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1.10453 0.88457 0.24420 0.23599 0.14972 0.76967 0.54227 0.53745 0.39049 0.46679 0.15751 0.20752 0.31316 -0.20856 0.01428 0.07741 0.04664 0.00386 0.01061 0.00539 0.01739 0.02243 0.26969 0.49102 0.02991 -0.05769 0.00699 0.01238 0.00649 1.10434 0.88468 0.23965 0.23380 0.17244 0.75133 0.53421 0.52832 0.44601 0.48051 0.17744 0.24966 0.36068 0.09771 0.05851 0.09507 -0.00658 0.00390 0.00766 0.00545 0.01587 0.02231 1.10449 0.88459 0.24067 0.22896 0.16288 0.76689 0.53763 0.50862 0.41908 0.45425 0.19840 0.08629 0.30225 -0.09072 0.14641 0.02770 0.01672 0.00530 0.00565 0.01872 0.02649 0.02366 0.26947 0.48559 -0.00075 -0.04478 0.00700 0.01293 0.00455 0.26889 0.48102 -0.01665 -0.06093 0.00694 0.01267 0.00553 0.26888 0.47918 -0.01967 -0.04872 0.01603 0.00314 0.00507 1.09527 0.89583 0.26323 0.26853 0.27292 0.85389 0.60275 0.60957 0.62322 0.65331 0.30630 0.32519 0.53120 -0.22655 -0.07441 -0.15763 -0.05627 0.00252 0.00670 0.00362 0.00997 0.01167 1.13284 0.85398 0.15551 0.20270 0.09208 0.66344 0.32752 0.42724 0.21363 0.33497 0.05619 0.04154 0.03290 0.01881 -0.05444 -0.01971 0.03949 0.01478 0.01738 0.02257 0.03052 0.03138 1.10420 0.88493 0.22230 0.21628 0.21377 0.71831 0.52827 0.50799 0.50808 0.56397 0.36206 0.42993 0.35092 0.20128 -0.03808 0.03703 -0.00706 0.00153 0.00811 0.01032 0.00773 0.00243 0.26597 0.46781 0.02576 0.00878 0.00598 0.01160 0.00660 0.26129 0.48462 0.02096 0.03247 0.01141 0.00523 0.00822 0.26907 0.46991 0.05303 0.00717 0.00620 0.00830 0.00933 1.10419 0.88493 0.21586 0.22500 0.21258 0.72172 0.51106 0.53251 0.50641 0.52918 0.37722 0.36623 0.35139 0.19564 0.01077 -0.03196 0.00311 0.00415 0.01055 0.00455 0.00321 0.00784 0.26650 0.47496 0.03428 0.00035 0.00886 0.00972 0.00562 0.26137 0.47824 0.02107 0.01557 0.00779 0.00805 0.00889 0.26934 0.47506 0.06244 0.01748 0.00810 0.00600 0.00998 1.10451 0.88476 0.21906 0.24557 0.16243 0.76593 0.50543 0.55438 0.42981 0.34350 0.03138 0.12243 0.30832 0.52295 0.02797 0.34182 0.03298 0.00590 0.02996 0.00974 0.03047 0.02760 1.09515 0.89609 0.24287 0.24520 0.32583 0.82530 0.56501 0.57228 0.71184 0.66786 0.30371 0.36801 0.61852 -0.15610 -0.03744 -0.02942 -0.00416 0.00255 0.00416 0.00227 0.00937 0.00951 0.27085 0.39350 -0.04712 -0.01878 0.01013 0.01674 0.01513 1.10433 0.88499 0.21610 0.19501 0.22670 0.73333 0.51398 0.47978 0.53615 0.49956 0.31716 0.20247 0.33457 0.09652 0.05690 -0.00901 0.00916 0.01098 0.00414 0.02285 0.01225 0.01396 0.27208 0.47899 0.04452 -0.00640 0.00437 0.00696 0.01018 0.27124 0.48112 0.01915 -0.01097 0.01293 0.00372 0.00535 0.27205 0.47875 0.04177 -0.00840 0.00466 0.00618 0.01062 0.26346 0.39045 -0.02341 -0.08143 0.01100 0.02117 0.01049 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 24 25 26 27 28 29 30 31 C C C C C H C H C C H H H N B C H H H C H H H C N H C H H H H -0.175819 0.675565 -0.254842 0.610352 -0.750434 0.284873 0.006686 0.241215 -0.462987 -0.074955 0.265986 0.302518 0.296073 0.179162 0.364672 -0.834285 0.207497 0.175795 0.176986 -0.746160 0.199711 0.199027 0.151594 -0.706894 -0.238404 0.359541 -0.461863 0.189303 0.217451 0.194365 0.408270 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 7 9 10 14 15 16 20 24 25 27 C C C C C C C C N B C C C N C 0.109054 0.675565 -0.254842 0.610352 -0.509219 0.272672 -0.160469 0.221118 0.587433 0.364672 -0.274008 -0.195828 -0.706894 0.121136 0.139256 1.00000 267.610 34.128 230.824 16.909 2.691 107.231 245.734 23.012 210.811 10.961 1.943 117.032 0.0007 0.0008 0.0008 12.5916 22.3163 25.8768 73.5035 80.3780 106.3716 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 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|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A 73.2541 79.6953 106.1872 114.6256 125.0302 157.6209 174.8367 185.8484 198.5850 216.5481 286.8198 298.7761 311.7060 359.9792 368.9132 384.1760 428.7424 439.3337 461.4547 531.6004 548.1377 582.7491 610.8569 644.0804 649.5173 692.7619 758.8647 772.6639 791.8797 812.7551 845.3310 857.6478 876.5224 895.6059 915.3654 941.0006 945.6472 995.3692 1007.2206 1022.9775 1090.9370 1102.7585 1147.4180 1152.7676 1156.9304 1175.8564 1191.5139 1236.4238 1266.9221 1304.0828 1327.1696 1339.2090 1346.3071 1365.2095 1397.2519 1429.2361 1450.5321 1453.3974 1458.5688 1468.0117 1479.2103 1491.4814 1491.8979 1495.1698 1518.0623 1522.3480 1568.6493 1620.0383 1647.2242 1672.8998 1696.7343 3006.7805 3021.1692 3033.3565 3085.4058 3092.0173 3094.5533 3122.6043 3136.6574 3161.9626 3200.0344 3205.8434 3225.3121 3239.5324 3263.2729 3609.1350 3688.9863 2.8235 2.9633 3.4114 2.2283 1.7173 1.5110 1.6513 1.2892 2.8487 2.2408 2.6658 3.6559 3.0898 2.1954 1.8074 1.8082 3.0967 3.5348 3.3314 3.6249 5.2084 3.9020 4.6932 2.7760 4.0161 1.3162 4.2729 3.9592 1.4346 2.8260 1.3473 1.3124 1.5661 2.8593 2.0627 2.7641 1.7802 1.3503 3.6277 1.3296 2.2803 1.9884 2.4613 1.2797 2.6557 1.4889 1.8672 1.9266 1.5456 1.5408 2.0708 1.5102 1.4998 1.6880 2.3087 5.1065 1.0783 1.9796 1.0800 1.9670 1.1310 1.1134 1.0488 1.4940 1.2714 1.9105 2.2307 2.4618 5.5172 4.7783 4.8253 1.0496 1.0464 1.0374 1.0827 1.0861 1.1056 1.1017 1.1015 1.0997 1.0925 1.0922 1.0895 1.0951 1.0977 1.0790 1.0779 0.0089 0.0111 0.0227 0.0172 0.0158 0.0221 0.0297 0.0262 0.0662 0.0619 0.1292 0.1923 0.1769 0.1676 0.1449 0.1572 0.3354 0.4020 0.4180 0.6036 0.9220 0.7807 1.0318 0.6785 0.9982 0.3722 1.4498 1.3926 0.5300 1.0999 0.5673 0.5688 0.7089 1.3513 1.0183 1.4421 0.9379 0.7882 2.1683 0.8198 1.5990 1.4246 1.9092 1.0019 2.0943 1.2129 1.5619 1.7353 1.4617 1.5438 2.1490 1.5958 1.6017 1.8537 2.6556 6.1458 1.3367 2.4638 1.3538 2.4975 1.4580 1.4593 1.3754 1.9678 1.7263 2.6087 3.2341 3.8068 8.8201 7.8789 8.1848 5.5906 5.6275 5.6239 6.0726 6.1177 6.2378 6.3289 6.3848 6.4780 6.5917 6.6136 6.6776 6.7715 6.8869 8.2808 8.6426 1.5480 8.8612 2.6680 0.2275 0.2599 0.2817 0.0496 1.2041 5.2098 4.1370 1.1199 0.1368 9.3555 18.2759 34.8250 35.0468 19.6580 8.1642 7.5500 4.8979 10.9762 3.5465 1.8664 2.9853 8.0174 10.6326 16.3535 22.7081 54.0095 4.6072 1.3289 27.4368 40.3644 3.8993 29.7742 12.3237 12.3715 4.5642 4.0916 0.1272 6.9709 4.7325 95.8282 1.6729 57.1192 95.8557 37.3073 21.9306 14.3406 52.3454 181.5541 126.9248 108.5977 78.6178 3.5913 2.4990 16.5929 221.4238 7.9783 63.9654 7.6630 31.0681 1.9681 50.9871 109.9386 0.9547 156.5709 23.1478 108.0969 651.8525 27.1392 5.9505 0.6225 77.2444 7.5496 14.1117 27.9573 17.7578 19.2050 13.2886 4.0222 2.5332 1.4086 0.3159 9.1318 240.5133 109.7178 0.01 0.00 0.01 0.01 -0.00 -0.00 0.01 0.00 -0.00 -0.00 0.00 0.05 -0.00 -0.00 0.06 0.01 0.00 0.01 -0.01 0.01 0.08 -0.01 -0.00 0.09 -0.01 0.02 0.04 0.00 0.02 -0.04 -0.03 0.00 0.13 -0.02 0.02 0.06 0.00 0.03 -0.08 0.01 0.01 -0.05 -0.01 -0.01 0.02 0.12 0.01 -0.17 0.20 0.01 -0.16 0.02 0.02 -0.30 0.22 0.01 -0.20 -0.14 -0.05 0.23 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