Gaussian 16 GINC-IRENE5963 PENASFRA f_nmeimidazole_prot AS64L-G16RevC.02 12-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=300 124.86400640000001 1 1 AuxInfo=1/0/N:1,2,12,4,7,14,15,6,5/E:(6,7)/CRV:2.3,3.3,4.3/rA:15nCC3HC3NNBHHHHC3HFF/rB:;s2;s2;s1s2;s4;s4;s6;s1;s1;s1;s5s6;s12;s7;s7;/rC:3.1806,-.6888,.0103;.6551,-.7659,.0123;.6278,-1.8421,.0247;-.3653,.1404,.0022;1.8565,-.0815,.0038;.2753,1.3642,-.0113;-1.9985,.0315,-.002;-.2162,2.2456,-.0216;3.297,-1.3154,-.8731;3.9337,.0965,-.0005;3.2988,-1.2925,.9094;1.5984,1.2208,-.0113;2.3328,2.0081,-.0213;-2.4058,-.7315,1.1339;-2.4023,-.6487,-1.1906; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_nmeimidazole_prot.log nprocshared=128 mem=30GB chk=f_nmeimidazole_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 f_nmeimidazole_prot Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 6 7 7 12 5 9 10 11 3 4 5 6 7 12 8 12 14 15 13 1.4567 1.0893 1.0882 1.0894 1.0766 1.3649 1.3827 1.3814 1.6368 1.3278 1.0093 1.3308 1.4277 1.4278 1.0766 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 5 5 5 9 9 10 3 3 4 2 2 6 1 1 2 4 4 8 4 4 14 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 9 10 11 10 11 11 4 5 5 6 7 7 2 12 12 8 12 12 14 15 15 6 13 13 109.4706 109.1564 109.4732 109.4542 109.8148 109.4562 130.1562 121.1296 108.7142 103.9823 134.5724 121.4448 125.6856 125.8507 108.4637 123.2212 111.4464 125.3322 108.5557 108.4242 109.0867 107.3933 125.7841 126.8225 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 1 1 2 2 4 4 8 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 2 12 2 12 2 12 6 7 6 7 1 12 1 12 8 12 8 12 14 15 14 15 6 13 6 13 5 13 5 13 60.1395 -119.867 179.9265 -0.08 -60.2825 119.711 179.9671 -0.2859 -0.0482 179.6988 -0.0148 179.9907 179.9989 0.0045 179.9706 0.0777 0.1818 -179.711 56.6931 -61.6915 -123.5947 118.0208 -179.9507 0.0366 0.0437 -179.969 -0.0772 179.9357 -179.9673 0.0456 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00189 0.00538 0.00797 0.01139 0.01974 0.02198 0.02587 0.03986 0.05106 0.07359 0.07653 0.07796 0.15749 0.15916 0.15996 0.16008 0.16196 0.16243 0.21276 0.23130 0.24207 0.24725 0.25060 0.28264 0.29530 0.34889 0.34912 0.35048 0.36411 0.36476 0.37489 0.41522 0.43840 0.46292 0.46356 0.49498 0.53276 0.56866 0.59290 -1.85723522e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.76804 2.05662 2.05497 2.05687 2.03662 2.57729 2.59247 2.61718 2.92602 2.51713 1.91116 2.50118 2.48191 2.49243 2.03744 1.90432 1.89870 1.90492 1.91279 1.92658 1.91623 2.27168 2.12728 1.88422 1.83742 2.27930 2.16643 2.19131 2.19634 1.89552 2.18859 1.91813 2.17645 2.10248 2.08390 2.09681 1.88949 2.19287 2.20083 1.03052 -2.11744 3.11658 -0.03138 -1.07603 2.05920 -3.14148 0.00807 0.00113 -3.13251 -0.00525 -3.14140 3.13543 -0.00072 3.13413 -0.00117 -0.01476 3.13312 -0.01667 3.12192 3.13419 -0.01040 -3.13615 0.00757 -0.00002 -3.13948 0.00075 3.14020 -3.13461 0.00484 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -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 0.00001 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00020 -0.00014 -0.00021 -0.00015 -0.00021 -0.00014 -0.00001 -0.00004 0.00001 -0.00002 0.00007 0.00002 0.00005 -0.00001 0.00004 -0.00001 0.00007 0.00001 0.00003 0.00002 0.00000 -0.00001 -0.00006 -0.00005 -0.00000 0.00001 0.00001 -0.00000 -0.00005 -0.00006 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00001 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00001 0.00001 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00003 0.00003 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00000 -0.00001 0.00002 -0.00001 0.00001 -0.00000 -0.00001 -0.00001 0.00016 -0.00000 0.00017 -0.00002 0.00016 0.00005 0.00002 0.00003 0.00000 0.00010 -0.00005 0.00012 -0.00003 0.00019 -0.00001 0.00021 0.00001 -0.00010 -0.00002 -0.00013 -0.00005 -0.00012 -0.00011 0.00003 0.00004 -0.00001 -0.00002 -0.00021 -0.00022 -0.00001 -0.00000 -0.00000 0.00000 -0.00000 0.00001 -0.00000 -0.00000 -0.00000 0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00000 -0.00000 -0.00001 0.00001 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00002 -0.00001 -0.00000 0.00000 -0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00001 -0.00000 -0.00001 -0.00021 0.00003 -0.00022 0.00002 -0.00023 0.00001 0.00003 -0.00002 0.00004 -0.00002 0.00017 -0.00004 0.00017 -0.00004 0.00023 -0.00002 0.00028 0.00003 -0.00007 -0.00001 -0.00013 -0.00007 -0.00018 -0.00016 0.00002 0.00005 -0.00000 -0.00002 -0.00026 -0.00028 2.76803 2.05662 2.05497 2.05687 2.03662 2.57730 2.59247 2.61718 2.92602 2.51713 1.91116 2.50118 2.48192 2.49244 2.03744 1.90432 1.89869 1.90494 1.91279 1.92658 1.91622 2.27169 2.12728 1.88421 1.83743 2.27929 2.16644 2.19133 2.19633 1.89552 2.18859 1.91812 2.17645 2.10248 2.08391 2.09679 1.88949 2.19287 2.20082 1.03030 -2.11741 3.11636 -0.03136 -1.07626 2.05921 -3.14144 0.00805 0.00117 -3.13252 -0.00508 -3.14144 3.13559 -0.00076 3.13436 -0.00120 -0.01448 3.13315 -0.01674 3.12192 3.13406 -0.01047 -3.13633 0.00741 0.00001 -3.13943 0.00075 3.14018 -3.13486 0.00457 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000002 0.000337 0.000090 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.359181e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 6 7 7 12 5 9 10 11 3 4 5 6 7 12 8 12 14 15 13 1.4648 1.0883 1.0874 1.0885 1.0777 1.3638 1.3719 1.385 1.5484 1.332 1.0113 1.3236 1.3134 1.3189 1.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 9 9 10 3 3 4 2 2 6 1 1 2 4 4 8 4 4 14 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 9 10 11 10 11 11 4 5 5 6 7 7 2 12 12 8 12 12 14 15 15 6 13 13 109.1095 108.7874 109.1437 109.5949 110.3848 109.7921 130.1579 121.8843 107.9577 105.2765 130.5945 124.1274 125.5527 125.841 108.6055 125.3968 109.9007 124.7015 120.4632 119.3984 120.1382 108.2595 125.6422 126.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 1 1 2 2 4 4 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 2 12 2 12 2 12 6 7 6 7 1 12 1 12 8 12 8 12 14 15 14 15 6 13 6 13 5 13 5 59.0442 -121.3203 178.5666 -1.7979 -61.6521 117.9834 -179.9934 0.4625 0.0649 -179.4793 -0.3009 -179.9891 179.6467 -0.0415 179.5724 -0.0672 -0.8457 179.5146 -0.9551 178.873 179.5761 -0.5958 -179.6881 0.4339 -0.001 -179.879 0.043 179.9203 -179.5997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 1 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 7 No pseudopotential on this center. 6 7 No pseudopotential on this center. 7 5 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 1 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 9 No pseudopotential on this center. 15 9 No pseudopotential on this center. 15 15 15 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 124.86400640000001 AuxInfo=1/0/N:1,2,12,4,7,14,15,6,5/E:(6,7)/CRV:2.3,3.3,4.3/rA:15nCC3HC3NNBHHHHC3HFF/rB:;s2;s2;s1s2;s4;s4;s6;s1;s1;s1;s5s6;s12;s7;s7;/rC:3.1806,-.6888,.0103;.6551,-.7659,.0123;.6277,-1.8421,.0247;-.3653,.1404,.0022;1.8565,-.0815,.0038;.2753,1.3642,-.0113;-1.9985,.0315,-.002;-.2163,2.2456,-.0216;3.297,-1.3154,-.8731;3.9337,.0965,-.0005;3.2987,-1.2925,.9094;1.5984,1.2208,-.0113;2.3328,2.0081,-.0213;-2.4058,-.7315,1.1339;-2.4023,-.6487,-1.1906; 0.000000 2.526613 0.000000 2.801283 1.076639 0.000000 3.641586 1.364901 2.217521 0.000000 1.456725 1.382685 2.147129 2.232890 0.000000 3.557518 2.163881 3.225889 1.381404 2.142534 0.000000 5.228894 2.770857 3.226193 1.636759 3.856619 2.635585 0.000000 4.488942 3.135292 4.174274 2.110608 3.116498 1.009287 2.842355 0.000000 1.089344 2.839982 2.865049 4.037129 2.089642 4.129622 5.533093 5.074384 0.000000 1.088221 3.390185 3.832592 4.299301 2.084864 3.871838 5.932558 4.673499 1.777788 0.000000 1.089353 2.840906 2.866874 4.037564 2.089681 4.128808 5.535707 5.073515 1.782662 1.777817 0.000000 2.480040 2.199458 3.213319 2.241364 1.327759 1.330821 3.788404 2.084061 3.171868 2.591908 3.171081 0.000000 2.827223 3.242030 4.211117 3.281515 2.143320 2.155846 4.760949 2.560061 3.563876 2.493509 3.562753 1.076627 0.000000 5.698381 3.260112 3.415590 2.490892 4.457212 3.590528 1.427692 3.872005 6.073801 6.493241 5.736454 4.599619 5.594049 0.000000 5.710746 3.287678 3.476010 2.488942 4.459370 3.551419 1.427810 3.810898 5.746984 6.489811 6.109561 4.570787 5.554027 2.325962 0.000000 3.6714812 0.8817818 0.8350532 -10.44001 -10.43437 -10.41251 -7.10819 -1.38781 -1.35892 -1.27785 -1.14769 -0.99130 -0.94339 -0.84512 -0.81308 -0.78701 -0.73370 -0.68759 -0.67858 -0.67195 -0.66037 -0.65215 -0.63370 -0.62159 -0.60551 -0.58479 -0.58344 -0.56750 -0.55002 -0.49583 -0.43968 -0.12085 -0.04112 -0.01829 -0.01087 0.00273 0.01445 0.02781 0.02967 0.03179 0.03957 0.04838 0.05809 0.06042 0.06930 0.07479 0.09520 0.09861 0.10738 0.11126 0.11252 0.11892 0.12662 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5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 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 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 F 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 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 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|7 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 F 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 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10436 0.88493 0.17339 0.22778 0.23643 0.74078 0.44096 0.54253 0.56152 0.50699 0.12801 0.31143 0.34398 0.16239 -0.01578 -0.01110 0.00041 0.01219 0.00730 0.01093 0.01164 0.01457 1.10446 0.88459 0.21171 0.24287 0.18043 0.76403 0.48891 0.53595 0.45935 0.45996 0.08197 0.21245 0.31294 -0.00420 -0.05581 0.05654 0.01028 0.00577 0.01544 0.00792 0.02136 0.02413 0.26563 0.47156 -0.01564 -0.03868 0.00322 0.01661 0.00616 1.10439 0.88473 0.25253 0.19617 0.18903 0.75188 0.56795 0.46839 0.48502 0.51421 0.14518 0.11674 0.37494 0.21171 0.12681 0.02731 0.01504 0.00638 0.00699 0.01447 0.02119 0.02238 1.09532 0.89603 0.26016 0.25796 0.27839 0.85951 0.60048 0.59163 0.63442 0.61305 0.32974 0.30766 0.52073 -0.22610 -0.00455 -0.03103 -0.03487 0.00301 0.00655 0.00727 0.01287 0.01144 1.09525 0.89594 0.25968 0.26422 0.28183 0.85155 0.59394 0.60675 0.64291 0.64103 0.29050 0.35105 0.52652 -0.17681 0.01281 0.05082 -0.01643 0.00272 0.00674 0.00392 0.01097 0.00928 1.13250 0.85443 0.20854 0.19138 0.07487 0.64376 0.38807 0.31024 0.19936 0.25145 0.02411 0.07490 0.06799 -0.07007 0.00938 -0.00529 0.00838 0.01588 0.03145 0.05733 0.11875 0.10099 0.26011 0.37659 -0.10930 -0.01561 0.01048 0.01853 0.01083 0.26919 0.46847 0.00670 -0.00723 0.00335 0.00948 0.00937 0.26933 0.47806 0.02702 0.01558 0.00850 0.00885 0.00532 0.26919 0.46831 0.00435 -0.00841 0.00333 0.00624 0.01260 1.10446 0.88472 0.22692 0.22860 0.17923 0.77098 0.50233 0.50870 0.45523 0.41824 0.09879 0.09178 0.26296 0.04233 0.04567 0.04495 0.01887 0.00781 0.01900 0.01584 0.03114 0.02840 0.26400 0.47066 -0.02114 -0.05487 0.00919 0.01131 0.00563 1.07784 0.91685 0.41356 0.37006 0.39577 1.08019 0.82244 0.76370 0.79269 0.86639 0.58610 0.43405 0.60034 -0.22034 0.02274 0.01009 0.02280 0.00063 0.00019 0.00105 0.00157 0.00142 1.07784 0.91685 0.39768 0.38546 0.39630 1.07954 0.80046 0.78445 0.79306 0.86891 0.53307 0.49027 0.60460 -0.20120 0.01078 0.00984 0.02405 0.00062 0.00051 0.00066 0.00106 0.00188 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N B H H H H C H F F -0.395651 -0.021064 0.291133 -0.503445 0.010322 -0.205180 0.311630 0.448360 0.240685 0.187349 0.244397 0.013050 0.315219 0.039874 0.023321 1.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 29 30 31 32 33 34 35 36 37 38 O O O O O V V V V V -0.591178 -0.587699 -0.561277 -0.501430 -0.449737 -0.064055 -0.039572 -0.013395 0.001811 0.007707 2.322745 2.444529 2.366331 1.644605 1.314336 1.578378 1.575242 0.216228 0.238235 0.186677 4.883552053352D+02 7.9278 2.3798 -0.4413 8.2890 -28.2851 -35.6293 -47.6317 -0.9421 0.2460 -2.2515 8.8969 1.5527 -10.4496 -0.9421 0.2460 -2.2515 52.5542 20.6691 1.8141 9.4034 -0.2816 0.6128 -11.1622 -0.2873 -3.6911 -3.5380 -989.2946 -233.0362 -56.8976 -9.9503 0.0002 -5.5543 9.6795 1.2485 20.5151 -221.3540 -196.2654 -57.0606 3.9076 -2.0182 -5.2951 0 -490.0138271 7.103E-9 1.156E-5 6.6146217,1.1544105,-7.7690322,-0.7004359,0.1828684,-1.6739667 C01 [X(C4H6B1F2N2)] 3.0021199 0.978612 -0.1634267 -0.000003606 -0.000012658 -0.000007651 -0.000003828 0.000001351 0.000006067 -0.000008830 0.000003785 0.000015778 0.000000223 0.000011115 0.000004075 0.000001152 -0.000008407 0.000011524 0.000007876 0.000000413 -0.000023020 0.000002384 0.000014901 0.000021205 0.000011286 0.000006051 -0.000005168 -0.000011666 -0.000019926 0.000002723 -0.000000050 -0.000017313 -0.000013375 0.000000242 -0.000003752 0.000000051 0.000003639 -0.000005501 -0.000014764 0.000009200 -0.000010407 -0.000025633 -0.000008350 0.000018926 0.000022800 0.000000328 0.000021422 0.000005386 124.86400640000001 AuxInfo=1/0/N:1,2,12,4,7,14,15,6,5/E:(6,7)/CRV:2.3,3.3,4.3/rA:15nCC3HC3NNBHHHHC3HFF/rB:;s2;s2;s1s2;s4;s4;s6;s1;s1;s1;s5s6;s12;s7;s7;/rC:3.2236,-.6514,.1245;.7079,-.8406,.1325;.7187,-1.9028,.3147;-.3431,.0149,-.0206;1.8655,-.1135,.0161;.227,1.2595,-.2307;-1.8688,-.2453,.0245;-.2832,2.1185,-.3874;3.3646,-1.4185,-.6345;3.934,.156,-.0366;3.3628,-1.0718,1.1188;1.5466,1.1608,-.2044;2.2469,1.9693,-.3398;-2.3319,-1.4586,.2208;-2.7028,.7643,-.1329; Gaussian 16 GINC-IRENE5963 PENASFRA f_nmeimidazole_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 0 124.86400640000001 AuxInfo=1/0/N:1,2,12,4,7,14,15,6,5/E:(6,7)/CRV:2.3,3.3,4.3/rA:15nCC3HC3NNBHHHHC3HFF/rB:;s2;s2;s1s2;s4;s4;s6;s1;s1;s1;s5s6;s12;s7;s7;/rC:3.2236,-.6514,.1245;.7079,-.8406,.1325;.7187,-1.9028,.3147;-.3431,.0149,-.0206;1.8655,-.1135,.0161;.227,1.2595,-.2307;-1.8688,-.2453,.0245;-.2832,2.1185,-.3874;3.3646,-1.4185,-.6345;3.934,.156,-.0366;3.3628,-1.0718,1.1188;1.5466,1.1608,-.2044;2.2469,1.9693,-.3398;-2.3319,-1.4586,.2208;-2.7027,.7643,-.1329; f_nmeimidazole_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 1 1 1 1 2 2 2 4 4 5 6 6 7 7 12 5 9 10 11 3 4 5 6 7 12 8 12 14 15 13 1.4648 1.0883 1.0874 1.0885 1.0777 1.3638 1.3719 1.385 1.5484 1.332 1.0113 1.3236 1.3134 1.3189 1.0782 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 5 5 5 9 9 10 3 3 4 2 2 6 1 1 2 4 4 8 4 4 14 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 9 10 11 10 11 11 4 5 5 6 7 7 2 12 12 8 12 12 14 15 15 6 13 13 109.1095 108.7874 109.1437 109.5949 110.3848 109.7921 130.1579 121.8843 107.9577 105.2765 130.5945 124.1274 125.5527 125.841 108.6055 125.3968 109.9007 124.7015 120.4632 119.3984 120.1382 108.2595 125.6422 126.0981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 1 1 2 2 4 4 8 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 2 12 2 12 2 12 6 7 6 7 1 12 1 12 8 12 8 12 14 15 14 15 6 13 6 13 5 13 5 13 59.0442 -121.3203 178.5666 -1.7979 -61.6521 117.9834 -179.9934 0.4625 0.0649 -179.4793 -0.3009 -179.9891 179.6467 -0.0415 179.5724 -0.0672 -0.8457 179.5146 -0.9551 178.873 179.5761 -0.5958 -179.6881 0.4339 -0.001 -179.879 0.043 179.9203 -179.5997 0.2775 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00182 0.00540 0.00733 0.00894 0.01065 0.01478 0.01983 0.04646 0.05138 0.05860 0.06050 0.06232 0.07185 0.10647 0.11190 0.11705 0.13387 0.14559 0.17082 0.17468 0.18294 0.19489 0.24064 0.24326 0.28795 0.33968 0.35183 0.35447 0.35886 0.37854 0.38094 0.38358 0.41269 0.42613 0.45000 0.46990 0.49332 0.51073 0.60285 Angle between quadratic step and forces= 51.05 degrees. 1 2 0.00011107 0.00000001 0.00000001 0.00000001 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 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 2.76804 2.05662 2.05497 2.05687 2.03662 2.57729 2.59247 2.61718 2.92602 2.51713 1.91116 2.50118 2.48191 2.49243 2.03744 1.90432 1.89870 1.90492 1.91279 1.92658 1.91623 2.27168 2.12728 1.88422 1.83742 2.27930 2.16643 2.19131 2.19634 1.89552 2.18859 1.91813 2.17645 2.10248 2.08390 2.09681 1.88949 2.19287 2.20083 1.03052 -2.11744 3.11658 -0.03138 -1.07603 2.05920 -3.14148 0.00807 0.00113 -3.13251 -0.00525 -3.14140 3.13543 -0.00072 3.13413 -0.00117 -0.01476 3.13312 -0.01667 3.12192 3.13419 -0.01040 -3.13615 0.00757 -0.00002 -3.13948 0.00075 3.14020 -3.13461 0.00484 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 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 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00005 0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00024 -0.00001 -0.00024 -0.00001 -0.00025 -0.00002 0.00009 0.00001 0.00005 -0.00002 0.00011 -0.00008 0.00014 -0.00005 0.00033 -0.00004 0.00039 0.00003 -0.00015 -0.00005 -0.00023 -0.00014 -0.00017 -0.00012 0.00003 0.00008 0.00000 -0.00005 -0.00035 -0.00041 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 0.00001 0.00000 -0.00000 0.00001 0.00001 -0.00000 -0.00000 -0.00001 0.00002 0.00001 0.00000 -0.00002 0.00000 -0.00000 0.00000 0.00000 -0.00005 0.00005 0.00002 -0.00001 -0.00001 0.00002 -0.00000 -0.00001 -0.00002 0.00003 -0.00001 0.00001 0.00001 -0.00001 -0.00024 -0.00001 -0.00024 -0.00001 -0.00025 -0.00002 0.00009 0.00001 0.00005 -0.00002 0.00011 -0.00008 0.00014 -0.00005 0.00033 -0.00004 0.00039 0.00003 -0.00015 -0.00005 -0.00023 -0.00014 -0.00017 -0.00012 0.00003 0.00008 0.00000 -0.00005 -0.00035 -0.00041 2.76803 2.05662 2.05497 2.05687 2.03662 2.57729 2.59247 2.61718 2.92602 2.51713 1.91116 2.50118 2.48192 2.49244 2.03744 1.90432 1.89869 1.90494 1.91280 1.92658 1.91622 2.27169 2.12728 1.88422 1.83742 2.27926 2.16648 2.19133 2.19633 1.89552 2.18860 1.91812 2.17644 2.10246 2.08392 2.09680 1.88949 2.19288 2.20081 1.03028 -2.11745 3.11634 -0.03139 -1.07628 2.05918 -3.14139 0.00808 0.00118 -3.13253 -0.00514 -3.14149 3.13557 -0.00078 3.13446 -0.00121 -0.01437 3.13315 -0.01682 3.12187 3.13396 -0.01054 -3.13632 0.00746 0.00001 -3.13940 0.00076 3.14015 -3.13496 0.00444 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000002 0.000408 0.000111 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -4.578330e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 1 1 1 1 2 2 2 4 4 5 6 6 7 7 12 5 9 10 11 3 4 5 6 7 12 8 12 14 15 13 1.4648 1.0883 1.0874 1.0885 1.0777 1.3638 1.3719 1.385 1.5484 1.332 1.0113 1.3236 1.3134 1.3189 1.0782 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 5 5 5 9 9 10 3 3 4 2 2 6 1 1 2 4 4 8 4 4 14 5 5 6 1 1 1 1 1 1 2 2 2 4 4 4 5 5 5 6 6 6 7 7 7 12 12 12 9 10 11 10 11 11 4 5 5 6 7 7 2 12 12 8 12 12 14 15 15 6 13 13 109.1095 108.7874 109.1437 109.5949 110.3848 109.7921 130.1579 121.8843 107.9577 105.2765 130.5945 124.1274 125.5527 125.841 108.6055 125.3968 109.9007 124.7015 120.4632 119.3984 120.1382 108.2595 125.6422 126.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 9 9 10 10 11 11 3 3 5 5 3 3 4 4 2 2 7 7 2 2 6 6 1 1 2 2 4 4 8 1 1 1 1 1 1 2 2 2 2 2 2 2 2 4 4 4 4 4 4 4 4 5 5 5 5 6 6 6 5 5 5 5 5 5 4 4 4 4 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 2 12 2 12 2 12 6 7 6 7 1 12 1 12 8 12 8 12 14 15 14 15 6 13 6 13 5 13 5 59.0442 -121.3203 178.5666 -1.7979 -61.6521 117.9834 -179.9934 0.4625 0.0649 -179.4793 -0.3009 -179.9891 179.6467 -0.0415 179.5724 -0.0672 -0.8457 179.5146 -0.9551 178.873 179.5761 -0.5958 -179.6881 0.4339 -0.001 -179.879 0.043 179.9203 -179.5997 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2.522794 0.000000 2.806512 1.077734 0.000000 3.631359 1.363842 2.217518 0.000000 1.464782 1.371878 2.146039 2.212655 0.000000 3.571782 2.184835 3.246377 1.384953 2.151941 0.000000 5.109598 2.646845 3.086557 1.548383 3.736648 2.592641 0.000000 4.498031 3.163723 4.203298 2.136242 3.124382 1.011341 2.876088 0.000000 1.088317 2.824948 2.852428 4.022339 2.091361 4.144839 5.403692 5.087080 0.000000 1.087443 3.380702 3.834036 4.279467 2.086649 3.872624 5.816989 4.664628 1.777856 0.000000 1.088450 2.841563 2.885856 4.026526 2.091890 4.133922 5.408369 5.073440 1.787285 1.780120 0.000000 2.490925 2.195978 3.215601 2.217624 1.332006 1.323569 3.700609 2.073344 3.184821 2.595638 3.167626 0.000000 2.835106 3.238346 4.213841 3.260320 2.147184 2.143781 4.687873 2.534863 3.579603 2.495245 3.552618 1.078166 0.000000 5.614646 3.103248 3.084198 2.486855 4.412343 3.760207 1.313372 4.166891 5.760496 6.475647 5.777995 4.699380 5.747121 0.000000 6.098562 3.778765 4.361228 2.478316 4.654205 2.972853 1.318937 2.784432 6.467590 6.665236 6.459782 4.268376 5.098366 2.281234 0.000000 4.0785380 0.9428740 0.7696087 1 -490.013827110 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111 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=981211790. There are 48 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 45 vectors produced by pass 0 Test12= 1.42D-14 2.08D-09 XBig12= 3.54D+01 3.89D+00. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 1.42D-14 2.08D-09 XBig12= 3.71D+00 4.56D-01. 45 vectors produced by pass 2 Test12= 1.42D-14 2.08D-09 XBig12= 6.98D-02 4.08D-02. 45 vectors produced by pass 3 Test12= 1.42D-14 2.08D-09 XBig12= 7.69D-04 4.64D-03. 45 vectors produced by pass 4 Test12= 1.42D-14 2.08D-09 XBig12= 6.12D-06 3.71D-04. 45 vectors produced by pass 5 Test12= 1.42D-14 2.08D-09 XBig12= 3.49D-08 2.59D-05. 42 vectors produced by pass 6 Test12= 1.42D-14 2.08D-09 XBig12= 2.11D-10 2.05D-06. 15 vectors produced by pass 7 Test12= 1.42D-14 2.08D-09 XBig12= 1.26D-12 1.90D-07. 3 vectors produced by pass 8 Test12= 1.42D-14 2.08D-09 XBig12= 7.61D-15 1.53D-08. InvSVY: IOpt=1 It= 1 EMax= 2.66D-15 Solved reduced A of dimension 330 with 48 vectors. Isotropic polarizability for W= 0.000000 71.23 Bohr**3. 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-0.00558 0.00054 -0.02131 -0.02727 0.02037 -0.00890 0.01866 -0.04475 -0.10091 0.05191 0.00077 0.00049 0.00332 -0.00872 0.06992 -0.00400 -0.00068 0.00231 0.00024 -0.00690 -0.11338 -0.14801 -0.14523 0.00938 0.02026 0.02271 -0.00021 0.00064 -0.00043 -0.00226 -0.05689 0.01912 -0.08238 0.01356 -0.02221 0.00379 0.00048 -0.00140 -0.01239 0.00428 0.04922 0.00294 0.04282 -0.00221 0.00336 -0.00061 0.00255 -0.00724 -0.07817 0.01877 -0.00775 0.00094 -0.00642 -0.00028 -0.00046 -0.00154 0.00011 -0.00006 0.00084 -0.00023 -0.00048 0.00013 -0.00077 0.00005 0.00023 0.00049 0.00009 0.00020 0.00329 -0.00149 0.00006 -0.00007 0.00008 0.00103 -0.00088 -0.00011 -0.00036 0.00021 -0.00303 0.00088 -0.00005 -0.00004 -0.00015 0.00680 -0.00461 0.00194 0.00007 -0.00004 0.00052 -0.00016 0.00049 -0.00045 0.00039 -0.00051 -0.00132 -0.00322 0.00001 0.00004 0.00050 -0.00025 -0.00041 0.00044 -0.00059 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 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 N 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 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 7 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 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 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 F 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 F 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 N 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 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|7 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 F 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 F 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10436 0.88493 0.17339 0.22778 0.23643 0.74078 0.44096 0.54253 0.56152 0.50699 0.12801 0.31143 0.34398 0.16239 -0.01578 -0.01110 0.00041 0.01219 0.00730 0.01093 0.01164 0.01457 1.10446 0.88459 0.21171 0.24287 0.18043 0.76403 0.48891 0.53595 0.45935 0.45996 0.08197 0.21245 0.31294 -0.00420 -0.05581 0.05654 0.01028 0.00577 0.01544 0.00792 0.02136 0.02413 0.26563 0.47156 -0.01564 -0.03868 0.00322 0.01661 0.00616 1.10439 0.88473 0.25253 0.19617 0.18903 0.75188 0.56795 0.46839 0.48502 0.51421 0.14518 0.11674 0.37494 0.21171 0.12681 0.02731 0.01504 0.00638 0.00699 0.01447 0.02119 0.02238 1.09532 0.89603 0.26016 0.25796 0.27839 0.85951 0.60048 0.59163 0.63442 0.61305 0.32974 0.30766 0.52073 -0.22610 -0.00455 -0.03103 -0.03487 0.00301 0.00655 0.00727 0.01287 0.01144 1.09525 0.89594 0.25968 0.26422 0.28183 0.85155 0.59394 0.60675 0.64291 0.64103 0.29050 0.35105 0.52652 -0.17681 0.01281 0.05082 -0.01643 0.00272 0.00674 0.00392 0.01097 0.00928 1.13250 0.85443 0.20854 0.19138 0.07487 0.64376 0.38807 0.31024 0.19936 0.25145 0.02411 0.07490 0.06799 -0.07007 0.00938 -0.00529 0.00838 0.01588 0.03145 0.05733 0.11875 0.10099 0.26011 0.37659 -0.10930 -0.01561 0.01048 0.01853 0.01083 0.26919 0.46847 0.00670 -0.00723 0.00335 0.00948 0.00937 0.26933 0.47806 0.02702 0.01558 0.00850 0.00885 0.00532 0.26919 0.46831 0.00435 -0.00841 0.00333 0.00624 0.01260 1.10446 0.88472 0.22692 0.22860 0.17923 0.77098 0.50233 0.50870 0.45523 0.41824 0.09879 0.09178 0.26296 0.04233 0.04567 0.04495 0.01887 0.00781 0.01900 0.01584 0.03114 0.02840 0.26400 0.47066 -0.02114 -0.05487 0.00919 0.01131 0.00563 1.07784 0.91685 0.41356 0.37006 0.39577 1.08019 0.82244 0.76370 0.79269 0.86639 0.58610 0.43405 0.60034 -0.22034 0.02274 0.01009 0.02280 0.00063 0.00019 0.00105 0.00157 0.00142 1.07784 0.91685 0.39768 0.38546 0.39630 1.07954 0.80046 0.78445 0.79306 0.86891 0.53307 0.49027 0.60460 -0.20120 0.01078 0.00984 0.02405 0.00062 0.00051 0.00066 0.00106 0.00188 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 C C H C N N B H H H H C H F F -0.395651 -0.021065 0.291133 -0.503445 0.010322 -0.205180 0.311630 0.448360 0.240685 0.187349 0.244397 0.013051 0.315219 0.039874 0.023321 1.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 4 5 6 7 12 14 15 C C C N N B C F F 0.276780 0.270068 -0.503445 0.010322 0.243180 0.311630 0.328270 0.039874 0.023321 1.00000 93.533 -1.744 74.595 0.585 -5.118 45.550 83.749 -2.079 77.743 0.583 -5.209 48.100 -49.5505 -28.0071 -20.5517 -0.0009 -0.0006 -0.0005 72.8002 95.7756 115.5438 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 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 71.8708 94.4527 115.0637 180.7184 262.3674 316.9330 349.1211 466.6302 592.7960 600.7284 632.1103 699.5589 704.7992 719.2015 863.9564 892.3309 989.1884 1066.4826 1106.2217 1131.7827 1163.4473 1197.4107 1249.0392 1319.0512 1393.2061 1405.3262 1446.3588 1471.4333 1491.8011 1508.1913 1535.3446 1598.2870 1677.3428 3095.9621 3192.7902 3202.7224 3291.1109 3301.7903 3641.4646 6.8006 5.8379 4.6045 1.0741 4.1498 6.1606 5.7362 4.4236 6.5900 10.8597 2.4057 2.5743 4.8227 1.5526 1.4934 1.4365 6.1535 4.3230 1.5076 2.0106 1.3332 1.2431 1.9985 2.6715 7.1565 4.9397 3.7260 1.2650 1.0599 2.6347 1.2413 4.0140 4.4552 1.0321 1.1079 1.1080 1.1049 1.1036 1.0854 0.0207 0.0307 0.0359 0.0207 0.1683 0.3646 0.4119 0.5675 1.3644 2.3090 0.5663 0.7422 1.4115 0.4732 0.6568 0.6739 3.5476 2.8970 1.0870 1.5174 1.0633 1.0501 1.8370 2.7386 8.1843 5.7479 4.5925 1.6136 1.3898 3.5310 1.7241 6.0413 7.3852 5.8287 6.6543 6.6961 7.0511 7.0886 8.4797 0.5690 1.2152 0.6830 0.3263 4.7166 11.9811 8.0393 1.0525 31.0780 18.8449 54.9127 0.8942 15.2123 139.0244 0.4095 23.5698 43.6767 5.3841 13.6804 11.6728 0.0173 28.2950 202.2402 356.8931 232.6813 154.0523 134.5936 0.8752 21.0935 77.7890 58.7287 1.1017 114.0572 4.8856 0.3429 0.6857 45.1317 15.2109 236.6696 0.00 0.06 0.25 0.01 0.00 0.04 0.02 0.03 0.20 0.00 -0.04 -0.11 0.00 0.01 0.00 -0.01 -0.05 -0.25 0.00 -0.01 0.01 -0.03 -0.09 -0.38 0.15 0.02 0.31 -0.00 0.07 0.32 -0.16 0.12 0.29 -0.01 -0.03 -0.19 -0.01 -0.04 -0.27 -0.03 -0.04 -0.23 0.03 0.07 0.38 -0.12 -0.20 0.09 -0.12 0.10 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