Gaussian 16 GINC-IRENE4848 PENASFRA f_quinoline_h2 ES64L-G16RevC.02 15-Mar-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP FOpt # opt freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 170.91080639999996 0 1 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,18,19,16/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4/rA:21nC3C3C3C3C3C3HC3HHC3C3HHHNB4FFHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s17;s16;/rC:-1.0589,1.7427,-.0059;-.9209,.3751,-.0296;.4031,-.1408,-.027;1.5378,.7022,.0151;1.3359,2.1032,.0505;.0625,2.6055,.036;-2.0513,2.1819,-.015;2.8089,.0835,.021;2.1966,2.7623,.0879;-.0951,3.6778,.059;2.9064,-1.2831,-.0212;1.7254,-2.048,-.0791;3.7004,.7009,.0575;3.8668,-1.7819,-.0181;1.7631,-3.1312,-.1298;.5371,-1.4941,-.079;-2.1696,-.6216,-.0288;-3.1495,-.1749,-1.0146;-2.7826,-.6326,1.2963;-1.8045,-1.7098,-.3023;-.2785,-2.0715,-.1174; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=f_quinoline_h2.log nprocshared=128 mem=30GB chk=f_quinoline_h2.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_quinoline_h2 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 21 18 19 20 1.3747 1.4155 1.0852 1.4209 1.5977 1.4142 1.361 1.4158 1.4138 1.369 1.0847 1.084 1.3707 1.085 1.4082 1.0822 1.0851 1.3111 1.0 1.46 1.46 1.18 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 2 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 21 21 18 19 20 19 20 20 121.8274 119.6192 118.5528 117.0445 122.8271 120.1156 122.0897 116.9194 120.9885 118.4354 117.4307 124.1338 119.6981 119.2724 121.0296 120.8993 119.2347 119.8659 120.0091 119.3325 120.6583 118.8923 121.5029 119.6034 121.0018 122.049 116.9488 120.6221 119.6889 119.6889 109.4712 109.4712 109.4712 109.4712 109.4712 109.4712 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 1 1 1 1 1 1 1 1 2 2 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 8 8 8 8 11 11 11 11 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 20 18 19 20 5 8 5 8 12 21 12 21 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 21 3 21 -0.7531 177.9468 179.5051 -1.795 0.1878 -179.6699 179.9323 0.0746 0.7829 -178.6596 -177.9541 2.6034 46.9548 -73.0452 166.9548 -134.3838 105.6162 -14.3838 -0.2423 179.668 179.1778 -0.9119 -179.9422 0.0578 0.6088 -179.3912 -0.3517 179.703 179.7446 -0.2007 0.3807 -179.725 -179.7147 0.1797 0.3877 -179.7555 -179.668 0.1889 0.4201 179.9787 -179.4728 0.0858 179.0087 -0.7692 -0.5585 179.6636 0.2492 -179.7508 -179.5372 0.4628 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 126 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00104 0.01336 0.01848 0.01934 0.01985 0.02028 0.02126 0.02150 0.02188 0.02228 0.02248 0.02284 0.02331 0.02447 0.02606 0.03285 0.07394 0.10339 0.13455 0.14615 0.15222 0.16002 0.16008 0.16086 0.16137 0.16335 0.19573 0.21736 0.22159 0.22248 0.23216 0.23603 0.23908 0.24112 0.25149 0.26538 0.32107 0.34784 0.35262 0.35392 0.35417 0.35436 0.35511 0.35732 0.36354 0.38801 0.40085 0.42079 0.42344 0.44517 0.45468 0.48251 0.48926 0.49994 0.53498 0.61208 0.74838 -6.39662787e-09 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.60660 2.67220 2.05049 2.67377 3.09499 2.68177 2.59369 2.67308 2.66354 2.58589 2.04832 2.04873 2.60022 2.05026 2.63330 2.04244 2.04418 2.49578 1.95048 2.67526 2.80079 2.30971 2.14974 2.06546 2.06798 2.00657 2.11161 2.16254 2.15720 2.07892 2.04705 2.06312 2.06794 2.15212 2.07932 2.08262 2.12124 2.11012 2.08184 2.09121 2.11242 2.07538 2.09538 2.07099 2.12625 2.08588 2.14630 2.09975 2.03711 2.16796 1.98683 2.12717 1.91622 1.89714 1.93197 1.88365 1.94961 1.88362 0.01426 -3.05484 -3.13091 0.08318 0.00593 -3.14133 -3.13209 0.00384 -0.02635 3.10784 3.04036 -0.10864 -0.71687 -2.77368 1.44358 2.50392 0.44711 -1.61881 0.01814 -3.12794 -3.11617 0.02093 3.13117 -0.06294 -0.01737 3.07171 0.00352 3.14012 -3.13335 0.00325 -0.00726 3.13668 3.12960 -0.00965 -0.01508 3.13221 3.13162 -0.00428 -0.01109 -3.14074 3.12813 -0.00152 -3.11873 0.01568 0.01121 -3.13757 -0.00114 -3.08616 3.13370 0.04868 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -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 -0.00002 0.00002 0.00000 0.00003 0.00000 0.00001 -0.00003 0.00002 -0.00001 -0.00002 0.00000 -0.00000 0.00001 0.00000 -0.00001 0.00000 -0.00000 0.00002 0.00003 0.00005 -0.00002 -0.00002 0.00001 0.00001 -0.00003 -0.00000 -0.00004 0.00006 -0.00002 0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00002 0.00002 -0.00000 -0.00002 0.00002 -0.00000 0.00002 -0.00001 -0.00000 -0.00001 0.00002 0.00001 0.00001 -0.00001 -0.00001 -0.00002 0.00003 -0.00006 0.00001 0.00010 -0.00005 -0.00002 0.00003 -0.00003 -0.00020 0.00001 -0.00016 0.00001 0.00002 -0.00003 -0.00002 0.00003 0.00006 0.00020 0.00022 -0.00053 -0.00043 -0.00053 -0.00070 -0.00061 -0.00071 -0.00001 -0.00001 -0.00004 -0.00003 0.00000 0.00001 0.00003 0.00004 -0.00001 -0.00003 -0.00001 -0.00003 0.00003 0.00002 0.00003 0.00002 0.00001 0.00000 0.00003 0.00002 -0.00001 -0.00003 -0.00000 -0.00002 -0.00005 -0.00000 -0.00003 0.00002 -0.00001 -0.00002 0.00003 0.00003 0.00000 0.00001 -0.00000 0.00001 0.00003 0.00001 0.00000 0.00001 -0.00003 -0.00002 0.00000 0.00000 0.00002 -0.00000 -0.00003 -0.00000 0.00000 0.00000 -0.00000 -0.00004 -0.00003 0.00004 -0.00000 0.00002 -0.00002 0.00000 -0.00002 0.00002 -0.00001 0.00000 0.00000 0.00000 -0.00002 0.00002 0.00000 -0.00001 0.00001 0.00000 -0.00001 0.00001 0.00001 0.00002 -0.00003 0.00001 -0.00002 0.00001 0.00002 -0.00002 0.00000 0.00001 0.00001 -0.00002 0.00002 0.00004 -0.00006 0.00007 -0.00002 -0.00004 -0.00004 -0.00000 -0.00008 -0.00004 -0.00001 -0.00002 0.00003 0.00002 0.00006 -0.00002 0.00002 -0.00006 0.00002 -0.00010 -0.00004 0.00006 -0.00005 0.00000 -0.00003 -0.00005 0.00005 0.00003 0.00004 0.00005 -0.00003 -0.00002 -0.00002 0.00005 0.00000 0.00007 -0.00003 -0.00000 -0.00005 -0.00002 0.00004 0.00005 -0.00004 -0.00003 0.00003 0.00004 0.00000 0.00001 0.00005 -0.00003 0.00004 -0.00004 0.00003 0.00002 -0.00004 -0.00005 -0.00002 0.00003 -0.00000 0.00005 0.00003 0.00001 -0.00003 0.00003 -0.00004 -0.00004 0.00000 0.00000 0.00003 -0.00000 -0.00004 -0.00000 0.00000 0.00002 0.00003 0.00001 -0.00005 0.00002 0.00001 0.00003 -0.00005 0.00000 -0.00007 0.00008 -0.00002 0.00001 0.00001 0.00001 -0.00002 0.00001 0.00000 -0.00003 0.00003 -0.00000 -0.00003 0.00003 0.00001 0.00003 -0.00004 0.00001 -0.00003 0.00003 0.00003 -0.00002 -0.00001 0.00001 -0.00002 0.00001 -0.00005 0.00006 0.00004 0.00001 -0.00004 -0.00001 -0.00007 -0.00020 -0.00007 -0.00020 0.00001 0.00001 0.00000 0.00000 0.00009 0.00004 0.00021 0.00016 -0.00051 -0.00053 -0.00057 -0.00064 -0.00066 -0.00070 -0.00004 -0.00006 0.00001 -0.00001 0.00005 0.00007 -0.00000 0.00001 -0.00003 0.00003 -0.00001 0.00005 -0.00000 0.00002 -0.00002 -0.00000 0.00005 0.00005 -0.00001 -0.00001 0.00002 0.00001 -0.00000 -0.00001 0.00000 -0.00003 0.00001 -0.00002 0.00002 0.00000 -0.00001 -0.00003 2.60658 2.67223 2.05049 2.67381 3.09502 2.68178 2.59366 2.67310 2.66350 2.58585 2.04832 2.04873 2.60026 2.05026 2.63325 2.04244 2.04419 2.49580 1.95050 2.67527 2.80074 2.30974 2.14975 2.06550 2.06793 2.00657 2.11155 2.16262 2.15718 2.07893 2.04706 2.06313 2.06792 2.15212 2.07932 2.08259 2.12126 2.11012 2.08181 2.09124 2.11243 2.07541 2.09534 2.07100 2.12622 2.08591 2.14633 2.09973 2.03710 2.16797 1.98681 2.12718 1.91617 1.89719 1.93201 1.88366 1.94957 1.88361 0.01418 -3.05503 -3.13098 0.08298 0.00593 -3.14133 -3.13208 0.00384 -0.02626 3.10788 3.04057 -0.10848 -0.71738 -2.77421 1.44301 2.50328 0.44645 -1.61952 0.01810 -3.12800 -3.11616 0.02092 3.13121 -0.06287 -0.01737 3.07173 0.00348 3.14015 -3.13336 0.00330 -0.00726 3.13670 3.12957 -0.00965 -0.01503 3.13226 3.13161 -0.00429 -0.01106 -3.14073 3.12813 -0.00154 -3.11872 0.01564 0.01123 -3.13759 -0.00112 -3.08616 3.13369 0.04865 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001418 0.000261 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -5.419969e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 21 18 19 20 1.3794 1.4141 1.0851 1.4149 1.6378 1.4191 1.3725 1.4145 1.4095 1.3684 1.0839 1.0841 1.376 1.085 1.3935 1.0808 1.0817 1.3207 1.0321 1.4157 1.4821 1.2222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 2 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 21 21 18 19 20 19 20 20 123.171 118.3423 118.4864 114.9678 120.9865 123.9047 123.5984 119.1131 117.2872 118.2079 118.4843 123.3073 119.1361 119.3252 121.5381 120.901 119.2807 119.8175 121.0329 118.9103 120.0567 118.6592 121.8251 119.5121 122.974 120.3069 116.718 124.215 113.8368 121.8778 109.7914 108.698 110.6939 107.925 111.7044 107.9233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 1 1 1 1 1 1 1 1 2 2 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 8 8 8 8 11 11 11 11 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 20 18 19 20 5 8 5 8 12 21 12 21 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 21 3 0.8169 -175.0292 -179.388 4.7659 0.3395 -179.9852 -179.4553 0.2199 -1.5096 178.0662 174.1995 -6.2246 -41.0737 -158.9204 82.711 143.4643 25.6175 -92.7511 1.0394 -179.218 -178.5436 1.199 179.4026 -3.6062 -0.995 175.9963 0.2015 179.9157 -179.5279 0.1863 -0.4159 179.7186 179.3127 -0.5527 -0.864 179.4625 179.4284 -0.2452 -0.6353 -179.9513 179.2286 -0.0874 -178.6898 0.8982 0.6424 -179.7696 -0.0652 -176.8241 179.5478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 (5D, 7F) 1 6 No pseudopotential on this center. 2 6 No pseudopotential on this center. 3 6 No pseudopotential on this center. 4 6 No pseudopotential on this center. 5 6 No pseudopotential on this center. 6 6 No pseudopotential on this center. 7 1 No pseudopotential on this center. 8 6 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 1 No pseudopotential on this center. 11 6 No pseudopotential on this center. 12 6 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 1 No pseudopotential on this center. 15 1 No pseudopotential on this center. 16 7 No pseudopotential on this center. 17 5 No pseudopotential on this center. 18 9 No pseudopotential on this center. 19 9 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 21 21 21 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 0 170.91080639999996 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-0.00064 -0.00289 -0.00142 0.00024 0.00367 0.00014 -0.00543 0.00326 0.01409 -0.00122 0.00027 0.00071 0.01066 1 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 2 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 3 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 4 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 5 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 6 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 7 H 1S 2S 3S 4S 5PX 5PY 5PZ 8 C 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 9 H 1S 2S 3S 4S 5PX 5PY 5PZ 10 H 1S 2S 3S 4S 5PX 5PY 5PZ 11 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 15 H 1S 2S 3S 4S 5PX 5PY 5PZ 16 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 17 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 18 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 19 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 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 1 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|2 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|3 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|4 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|5 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|6 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|7 H 1S|2S|3S|4S|5PX|5PY|5PZ|8 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 H 1S|2S|3S|4S|5PX|5PY|5PZ|11 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 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|18 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|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10448 0.88466 0.23265 0.24095 0.15914 0.76135 0.53183 0.53616 0.41189 0.47093 0.24033 0.18463 0.34336 -0.28076 0.06364 -0.02644 0.01562 0.00369 0.00472 0.00887 0.01848 0.02377 1.10453 0.88462 0.23450 0.24203 0.15124 0.76492 0.54333 0.54569 0.39473 0.50639 0.18051 0.22785 0.33851 0.36723 0.22629 0.17580 -0.02985 0.00382 0.00753 0.00897 0.01778 0.01597 1.10449 0.88472 0.25046 0.20501 0.17264 0.76682 0.56281 0.48299 0.45080 0.40056 0.12882 0.06000 0.32984 0.42469 0.18536 0.22198 0.09640 0.00597 0.01235 0.01449 0.03395 0.02724 1.10435 0.88482 0.23132 0.23819 0.17164 0.75869 0.52923 0.54028 0.45109 0.39207 0.15590 0.25953 0.36285 -0.35958 -0.13884 -0.05625 -0.10338 0.00443 0.00751 0.01291 0.02106 0.02633 1.10439 0.88469 0.24110 0.22772 0.17174 0.75478 0.53237 0.52085 0.43879 0.44774 0.22474 0.16885 0.36405 0.18283 0.09549 -0.05546 0.04077 0.00389 0.00709 0.00735 0.01869 0.02056 1.10444 0.88466 0.24076 0.23390 0.16172 0.75937 0.53596 0.52892 0.41834 0.44683 0.14709 0.25363 0.35412 0.20933 -0.02577 0.14104 0.00672 0.00370 0.01108 0.00389 0.02265 0.01746 0.27182 0.48467 0.01583 -0.06148 0.01361 0.00559 0.00510 1.10453 0.88457 0.23690 0.24402 0.14879 0.76964 0.53807 0.54151 0.38900 0.44918 0.20082 0.16364 0.31403 -1.22411 -0.04945 -0.09511 0.04282 0.00384 0.00608 0.01053 0.01718 0.02296 0.27105 0.49115 0.02559 -0.02431 0.01082 0.00825 0.00594 0.27179 0.49175 0.01424 -0.03852 0.00436 0.01460 0.00538 1.10432 0.88471 0.23287 0.23807 0.17562 0.74918 0.52614 0.53094 0.45190 0.47971 0.26174 0.17218 0.37502 0.58210 0.12749 0.07081 -0.00467 0.00386 0.00500 0.00751 0.01610 0.02207 1.10451 0.88459 0.22957 0.24262 0.15965 0.76810 0.50902 0.54188 0.41314 0.44229 0.07317 0.19987 0.29647 -0.18264 -0.04774 0.08970 0.02028 0.00519 0.01960 0.00531 0.02862 0.02264 0.27026 0.48751 0.00369 -0.07230 0.01190 0.00784 0.00460 0.26989 0.48452 -0.00341 -0.03932 0.01310 0.00620 0.00583 0.26985 0.48283 -0.01227 -0.05775 0.00316 0.01588 0.00492 1.09528 0.89583 0.27372 0.26568 0.26429 0.85729 0.61943 0.60670 0.60782 0.66396 0.30740 0.33426 0.51757 -0.13205 -0.10659 -0.06990 -0.05061 0.00250 0.00416 0.00544 0.01026 0.01093 1.13248 0.85510 0.15155 0.12321 0.17215 0.60948 0.34172 0.28622 0.38070 0.09618 0.07181 0.05829 0.13537 0.02794 0.00209 0.00414 0.02872 0.05221 0.03467 0.03829 0.05057 0.05875 1.07784 0.91686 0.38180 0.40179 0.39709 1.07193 0.77178 0.79914 0.79364 0.88784 0.55093 0.61697 0.59400 -0.09789 0.04088 0.04207 0.02634 0.00041 0.00089 0.00036 0.00057 0.00068 1.07784 0.91685 0.40480 0.37074 0.40507 1.06909 0.79882 0.75325 0.80273 0.91020 0.65479 0.55459 0.62994 -0.10862 0.02430 0.04828 0.03351 0.00030 0.00011 0.00067 0.00071 0.00038 0.26575 0.55466 0.23906 -0.03461 0.00160 0.00104 0.00854 0.24561 0.37470 -0.06738 0.01433 0.02944 0.01111 0.00903 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C H C H H C C H H H N B F F H H 0.066057 -0.912406 -0.822392 0.505859 -0.403021 -0.459846 0.264856 1.280569 0.211500 0.236398 -1.012668 0.174161 0.286500 0.263196 0.293378 0.016632 0.288382 -0.275918 -0.348354 -0.036038 0.383157 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 42 43 44 45 46 47 48 49 50 51 O O O O O V V V V V -0.430101 -0.411059 -0.361058 -0.345381 -0.324134 -0.044400 0.009999 0.030170 0.041916 0.047612 3.192351 2.080974 1.170065 1.782516 1.320382 1.443256 1.346561 0.138063 0.128150 1.043755 6.248156291028D+02 12.4788 0.2686 -0.3041 12.4854 -80.9166 -59.5553 -79.9138 -11.0417 3.3556 -1.1130 -7.4547 13.9066 -6.4519 -11.0417 3.3556 -1.1130 99.5639 -3.6561 -6.4135 20.0716 5.9421 -8.8516 -8.9100 -3.8310 -3.2519 -2.3066 -1755.4534 -911.8973 -122.5728 -36.0675 37.3239 -52.9708 23.4884 -8.3181 35.7559 -422.7553 -342.0811 -216.6708 5.4200 10.0589 3.7402 0 -627.1404299 7.513E-9 1.015E-5 -5.5423741,10.3392094,-4.7968353,-8.2092138,2.494836,-0.8274519 C01 [X(C9H8B1F2N1)] 4.9095295 0.1056857 -0.1196289 -0.000015086 -0.000018889 -0.000003058 -0.000005108 0.000012464 -0.000001128 0.000011725 -0.000018494 -0.000001501 0.000017639 -0.000005001 -0.000000940 -0.000019800 0.000015152 -0.000001427 0.000019370 0.000001852 -0.000004422 0.000000078 0.000000380 -0.000005748 -0.000016782 0.000023530 -0.000002018 -0.000001080 -0.000000010 -0.000007625 -0.000006590 -0.000001045 -0.000007921 -0.000010842 -0.000018680 0.000005824 0.000022459 0.000004077 0.000002227 0.000002223 -0.000000242 -0.000001120 0.000003510 0.000008206 0.000003558 0.000002071 0.000001178 0.000008385 -0.000010319 0.000013046 0.000001512 -0.000000746 -0.000015407 0.000027349 0.000004721 -0.000001850 -0.000006894 0.000001537 0.000008511 -0.000007426 -0.000003241 -0.000008343 -0.000004632 0.000004261 -0.000000435 0.000007006 170.91080639999996 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,18,19,16/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4/rA:21nC3C3C3C3C3C3HC3HHC3C3HHHNB4FFHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s17;s16;/rC:-1.0369,1.7484,-.1348;-.9375,.374,-.0749;.3833,-.1262,.0096;1.5376,.6992,.0017;1.3573,2.1002,-.0735;.0872,2.6063,-.1312;-2.0258,2.1915,-.1907;2.804,.0847,.0746;2.2265,2.7478,-.0794;-.064,3.6787,-.1803;2.9247,-1.2833,.1603;1.7655,-2.0561,.1876;3.6913,.7089,.0643;3.8891,-1.7679,.2175;1.7786,-3.1343,.2745;.579,-1.4807,.114;-2.2669,-.5739,-.2038;-3.3356,-.003,.5285;-1.965,-1.8988,.3881;-2.5634,-.7449,-1.3771;-.2957,-2.0247,.1804; Gaussian 16 GINC-IRENE4848 PENASFRA f_quinoline_h2 ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 170.91080639999996 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,18,19,16/E:(11,12)/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4/rA:21nC3C3C3C3C3C3HC3HHC3C3HHHNB4FFHH/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;s17;s17;s17;s16;/rC:-1.0369,1.7484,-.1348;-.9375,.374,-.0749;.3833,-.1262,.0096;1.5376,.6992,.0017;1.3573,2.1002,-.0735;.0872,2.6063,-.1312;-2.0258,2.1915,-.1907;2.804,.0847,.0746;2.2265,2.7478,-.0794;-.064,3.6787,-.1803;2.9247,-1.2833,.1603;1.7655,-2.0561,.1876;3.6913,.7089,.0643;3.8891,-1.7679,.2175;1.7786,-3.1343,.2745;.579,-1.4807,.114;-2.2669,-.5739,-.2038;-3.3356,-.003,.5285;-1.965,-1.8988,.3881;-2.5634,-.7449,-1.3771;-.2957,-2.0247,.1804; f_quinoline_h2 Redundant internal coordinates found in file. (old form). Charge = 0 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 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 21 18 19 20 1.3794 1.4141 1.0851 1.4149 1.6378 1.4191 1.3725 1.4145 1.4095 1.3684 1.0839 1.0841 1.376 1.085 1.3935 1.0808 1.0817 1.3207 1.0321 1.4157 1.4821 1.2222 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 2 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 21 21 18 19 20 19 20 20 123.171 118.3423 118.4864 114.9678 120.9865 123.9047 123.5984 119.1131 117.2872 118.2079 118.4843 123.3073 119.1361 119.3252 121.5381 120.901 119.2807 119.8175 121.0329 118.9103 120.0567 118.6592 121.8251 119.5121 122.974 120.3069 116.718 124.215 113.8368 121.8778 109.7914 108.698 110.6939 107.925 111.7044 107.9233 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 15 1 1 1 1 1 1 1 1 2 2 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 8 8 8 8 11 11 11 11 12 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 20 18 19 20 5 8 5 8 12 21 12 21 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 21 3 21 0.8169 -175.0292 -179.388 4.7659 0.3395 -179.9852 -179.4553 0.2199 -1.5096 178.0662 174.1995 -6.2246 -41.0737 -158.9204 82.711 143.4643 25.6175 -92.7511 1.0394 -179.218 -178.5436 1.199 179.4026 -3.6062 -0.995 175.9963 0.2015 179.9157 -179.5279 0.1863 -0.4159 179.7186 179.3127 -0.5527 -0.864 179.4625 179.4284 -0.2452 -0.6353 -179.9513 179.2286 -0.0874 -178.6898 0.8982 0.6424 -179.7696 -0.0652 -176.8241 179.5478 2.789 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00087 0.01210 0.01429 0.01509 0.01679 0.01818 0.02003 0.02160 0.02227 0.02350 0.02517 0.02649 0.02717 0.02857 0.02973 0.03445 0.05984 0.09493 0.11025 0.11367 0.11639 0.12019 0.12513 0.12579 0.12717 0.13590 0.15099 0.16404 0.17447 0.18199 0.19343 0.20073 0.20338 0.20593 0.21322 0.22156 0.24193 0.26076 0.29131 0.30796 0.34018 0.36025 0.36156 0.36328 0.36342 0.36943 0.37076 0.37825 0.40503 0.41128 0.42566 0.45767 0.49174 0.50848 0.52008 0.56754 0.74619 Angle between quadratic step and forces= 80.18 degrees. 1 2 0.00032876 0.00000012 0.00000011 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 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 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 2.60660 2.67220 2.05049 2.67377 3.09499 2.68177 2.59369 2.67308 2.66354 2.58589 2.04832 2.04873 2.60022 2.05026 2.63330 2.04244 2.04418 2.49578 1.95048 2.67526 2.80079 2.30971 2.14974 2.06546 2.06798 2.00657 2.11161 2.16254 2.15720 2.07892 2.04705 2.06312 2.06794 2.15212 2.07932 2.08262 2.12124 2.11012 2.08184 2.09121 2.11242 2.07538 2.09538 2.07099 2.12625 2.08588 2.14630 2.09975 2.03711 2.16796 1.98683 2.12717 1.91622 1.89714 1.93197 1.88365 1.94961 1.88362 0.01426 -3.05484 -3.13091 0.08318 0.00593 -3.14133 -3.13209 0.00384 -0.02635 3.10784 3.04036 -0.10864 -0.71687 -2.77368 1.44358 2.50392 0.44711 -1.61881 0.01814 -3.12794 -3.11617 0.02093 3.13117 -0.06294 -0.01737 3.07171 0.00352 3.14012 -3.13335 0.00325 -0.00726 3.13668 3.12960 -0.00965 -0.01508 3.13221 3.13162 -0.00428 -0.01109 -3.14074 3.12813 -0.00152 -3.11873 0.01568 0.01121 -3.13757 -0.00114 -3.08616 3.13370 0.04868 -0.00001 0.00001 -0.00000 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00000 0.00000 0.00001 0.00000 -0.00001 -0.00000 0.00000 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 -0.00001 0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00003 0.00004 -0.00000 0.00004 0.00005 0.00002 -0.00004 0.00003 -0.00005 -0.00004 0.00000 0.00000 0.00005 0.00000 -0.00005 -0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00009 0.00003 0.00001 0.00005 -0.00006 -0.00000 -0.00009 0.00010 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00000 -0.00003 0.00003 0.00001 0.00005 -0.00006 0.00001 -0.00005 0.00005 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00007 0.00006 0.00002 0.00004 -0.00005 0.00001 -0.00007 -0.00021 -0.00006 -0.00020 0.00001 0.00002 -0.00000 0.00001 0.00009 0.00005 0.00022 0.00018 -0.00066 -0.00070 -0.00076 -0.00081 -0.00084 -0.00090 -0.00004 -0.00006 0.00000 -0.00002 0.00005 0.00010 0.00001 0.00007 -0.00003 0.00003 -0.00001 0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00005 -0.00001 -0.00007 -0.00003 0.00004 -0.00000 0.00004 0.00005 0.00002 -0.00004 0.00003 -0.00005 -0.00004 0.00000 0.00000 0.00005 0.00000 -0.00005 -0.00000 0.00000 0.00003 -0.00000 0.00000 -0.00009 0.00003 0.00001 0.00005 -0.00006 -0.00000 -0.00009 0.00010 -0.00002 0.00000 0.00001 0.00000 -0.00002 0.00002 0.00000 -0.00003 0.00003 -0.00000 -0.00003 0.00003 0.00001 0.00005 -0.00006 0.00001 -0.00005 0.00005 0.00003 -0.00002 -0.00002 0.00000 0.00001 -0.00001 -0.00007 0.00006 0.00002 0.00004 -0.00005 0.00001 -0.00007 -0.00021 -0.00006 -0.00020 0.00001 0.00002 -0.00000 0.00001 0.00009 0.00005 0.00022 0.00018 -0.00066 -0.00070 -0.00076 -0.00081 -0.00084 -0.00090 -0.00004 -0.00006 0.00000 -0.00002 0.00005 0.00010 0.00001 0.00007 -0.00003 0.00003 -0.00001 0.00005 0.00000 0.00001 -0.00002 -0.00001 0.00004 0.00003 -0.00001 -0.00003 0.00002 0.00000 0.00001 -0.00001 -0.00000 -0.00003 0.00001 -0.00001 0.00001 -0.00005 -0.00001 -0.00007 2.60658 2.67224 2.05049 2.67381 3.09504 2.68179 2.59365 2.67311 2.66349 2.58584 2.04832 2.04873 2.60027 2.05026 2.63325 2.04244 2.04419 2.49581 1.95048 2.67527 2.80070 2.30975 2.14975 2.06551 2.06792 2.00657 2.11152 2.16265 2.15718 2.07892 2.04706 2.06312 2.06792 2.15213 2.07932 2.08258 2.12127 2.11012 2.08181 2.09124 2.11243 2.07543 2.09532 2.07100 2.12620 2.08593 2.14633 2.09973 2.03710 2.16797 1.98683 2.12716 1.91615 1.89720 1.93200 1.88368 1.94956 1.88362 0.01418 -3.05505 -3.13097 0.08298 0.00594 -3.14131 -3.13209 0.00385 -0.02626 3.10789 3.04058 -0.10846 -0.71753 -2.77438 1.44282 2.50312 0.44627 -1.61971 0.01810 -3.12800 -3.11617 0.02091 3.13121 -0.06283 -0.01736 3.07178 0.00349 3.14015 -3.13336 0.00330 -0.00726 3.13669 3.12958 -0.00965 -0.01504 3.13224 3.13160 -0.00430 -0.01107 -3.14074 3.12814 -0.00153 -3.11873 0.01565 0.01123 -3.13758 -0.00112 -3.08621 3.13369 0.04861 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000014 0.000004 0.001760 0.000329 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.338347e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 21 18 19 20 1.3794 1.4141 1.0851 1.4149 1.6378 1.4191 1.3725 1.4145 1.4095 1.3684 1.0839 1.0841 1.376 1.085 1.3935 1.0808 1.0817 1.3207 1.0321 1.4157 1.4821 1.2222 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 4 4 11 8 8 12 11 11 15 3 3 12 2 2 2 18 18 19 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 8 8 8 11 11 11 12 12 12 16 16 16 17 17 17 17 17 17 6 7 7 3 17 17 4 16 16 5 8 8 6 9 9 5 10 10 11 13 13 12 14 14 15 16 16 12 21 21 18 19 20 19 20 20 123.171 118.3423 118.4864 114.9678 120.9865 123.9047 123.5984 119.1131 117.2872 118.2079 118.4843 123.3073 119.1361 119.3252 121.5381 120.901 119.2807 119.8175 121.0329 118.9103 120.0567 118.6592 121.8251 119.5121 122.974 120.3069 116.718 124.215 113.8368 121.8778 109.7914 108.698 110.6939 107.925 111.7044 107.9233 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 6 6 7 7 2 2 7 7 1 1 17 17 1 1 1 3 3 3 2 2 16 16 2 2 4 4 3 3 8 8 3 3 5 5 4 4 9 9 4 4 13 13 8 8 14 14 11 11 15 1 1 1 1 1 1 1 1 2 2 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 8 8 8 8 11 11 11 11 12 12 12 2 2 2 2 6 6 6 6 3 3 3 3 17 17 17 17 17 17 4 4 4 4 16 16 16 16 5 5 5 5 8 8 8 8 6 6 6 6 11 11 11 11 12 12 12 12 16 16 16 3 17 3 17 5 10 5 10 4 16 4 16 18 19 20 18 19 20 5 8 5 8 12 21 12 21 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 21 3 0.8169 -175.0292 -179.388 4.7659 0.3395 -179.9852 -179.4553 0.2199 -1.5096 178.0662 174.1995 -6.2246 -41.0737 -158.9204 82.711 143.4643 25.6175 -92.7511 1.0394 -179.218 -178.5436 1.199 179.4026 -3.6062 -0.995 175.9963 0.2015 179.9157 -179.5279 0.1863 -0.4159 179.7186 179.3127 -0.5527 -0.864 179.4625 179.4284 -0.2452 -0.6353 -179.9513 179.2286 -0.0874 -178.6898 0.8982 0.6424 -179.7696 -0.0652 -176.8241 179.5478 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0.000000 1.379355 0.000000 2.356302 1.414896 0.000000 2.783460 2.497620 1.419131 0.000000 2.420650 2.871588 2.431567 1.414531 0.000000 1.414067 2.456948 2.752124 2.399637 1.368392 0.000000 1.085075 2.121578 3.348986 3.868078 3.386362 2.154207 0.000000 4.190982 3.755670 2.430738 1.409485 2.485400 3.712374 5.275990 0.000000 3.413397 3.955492 3.415429 2.162789 1.083926 2.144539 4.289971 2.729351 0.000000 2.162070 3.419869 3.835853 3.387589 2.126783 1.084144 2.461851 4.605163 2.474494 0.000000 4.997298 4.209388 2.796500 2.424794 3.736262 4.823423 6.058484 1.375979 4.098135 5.802609 0.000000 4.736244 3.644261 2.380473 2.770996 4.184470 4.965520 5.706073 2.382074 4.833350 6.030824 1.393482 0.000000 4.845218 4.643036 3.412250 2.154611 2.720722 4.077703 5.911734 1.084952 2.514627 4.793949 2.136789 3.371860 0.000000 6.062533 5.288640 3.876741 3.415074 4.632167 5.805989 7.129500 2.151729 4.821185 6.741738 1.080813 2.143309 2.489414 0.000000 5.651146 4.450537 3.326471 3.850747 5.262922 5.998297 6.561528 3.384245 5.909694 7.072410 2.180080 1.081735 4.298009 2.514881 0.000000 3.619453 2.403213 1.372523 2.384047 3.669296 4.123786 4.512528 2.720762 4.542209 5.207665 2.354461 1.320708 3.805704 3.324162 2.049162 0.000000 2.628904 1.637797 2.696213 4.017178 4.505855 3.957418 2.775935 5.121066 5.589257 4.789408 5.252507 4.313969 6.100658 6.284885 4.811466 3.003742 0.000000 2.965017 2.501340 3.756896 4.951621 5.177686 4.354196 2.654843 6.156934 6.234765 4.975969 6.400466 5.509303 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Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 66 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 63 vectors produced by pass 0 Test12= 2.05D-14 1.52D-09 XBig12= 9.25D+01 4.29D+00. AX will form 63 AO Fock derivatives at one time. 63 vectors produced by pass 1 Test12= 2.05D-14 1.52D-09 XBig12= 9.50D+00 4.11D-01. 63 vectors produced by pass 2 Test12= 2.05D-14 1.52D-09 XBig12= 2.35D-01 6.71D-02. 63 vectors produced by pass 3 Test12= 2.05D-14 1.52D-09 XBig12= 2.22D-03 3.86D-03. 63 vectors produced by pass 4 Test12= 2.05D-14 1.52D-09 XBig12= 1.52D-05 4.39D-04. 63 vectors produced by pass 5 Test12= 2.05D-14 1.52D-09 XBig12= 1.10D-07 3.28D-05. 63 vectors produced by pass 6 Test12= 2.05D-14 1.52D-09 XBig12= 7.59D-10 2.52D-06. 32 vectors produced by pass 7 Test12= 2.05D-14 1.52D-09 XBig12= 4.81D-12 2.48D-07. 3 vectors produced by pass 8 Test12= 2.05D-14 1.52D-09 XBig12= 3.06D-14 2.12D-08. InvSVY: IOpt=1 It= 1 EMax= 7.11D-15 Solved reduced A of dimension 476 with 66 vectors. Isotropic polarizability for W= 0.000000 145.53 Bohr**3. 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1S|2S|3S|4S|5PX|5PY|5PZ|15 H 1S|2S|3S|4S|5PX|5PY|5PZ|16 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|17 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|18 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|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10448 0.88466 0.23265 0.24095 0.15914 0.76135 0.53183 0.53616 0.41189 0.47093 0.24033 0.18463 0.34336 -0.28076 0.06364 -0.02644 0.01562 0.00369 0.00472 0.00887 0.01848 0.02377 1.10453 0.88462 0.23450 0.24203 0.15124 0.76492 0.54333 0.54569 0.39473 0.50639 0.18051 0.22785 0.33851 0.36723 0.22629 0.17580 -0.02985 0.00382 0.00753 0.00897 0.01778 0.01597 1.10449 0.88472 0.25046 0.20501 0.17264 0.76682 0.56281 0.48299 0.45080 0.40056 0.12882 0.06000 0.32984 0.42469 0.18536 0.22198 0.09640 0.00597 0.01235 0.01449 0.03395 0.02724 1.10435 0.88482 0.23132 0.23819 0.17164 0.75869 0.52923 0.54028 0.45109 0.39207 0.15590 0.25953 0.36285 -0.35958 -0.13884 -0.05625 -0.10338 0.00443 0.00751 0.01291 0.02106 0.02633 1.10439 0.88469 0.24110 0.22772 0.17174 0.75478 0.53237 0.52085 0.43879 0.44774 0.22474 0.16885 0.36405 0.18283 0.09549 -0.05546 0.04077 0.00389 0.00709 0.00735 0.01869 0.02056 1.10444 0.88466 0.24076 0.23390 0.16172 0.75937 0.53596 0.52892 0.41834 0.44683 0.14709 0.25363 0.35412 0.20933 -0.02577 0.14104 0.00672 0.00370 0.01108 0.00389 0.02265 0.01746 0.27182 0.48467 0.01583 -0.06148 0.01361 0.00559 0.00510 1.10453 0.88457 0.23690 0.24402 0.14879 0.76964 0.53807 0.54151 0.38900 0.44918 0.20082 0.16364 0.31403 -1.22411 -0.04945 -0.09511 0.04282 0.00384 0.00608 0.01053 0.01718 0.02296 0.27105 0.49115 0.02559 -0.02431 0.01082 0.00825 0.00594 0.27179 0.49175 0.01424 -0.03852 0.00436 0.01460 0.00538 1.10432 0.88471 0.23287 0.23807 0.17562 0.74918 0.52614 0.53094 0.45190 0.47971 0.26174 0.17218 0.37502 0.58210 0.12749 0.07081 -0.00467 0.00386 0.00500 0.00751 0.01610 0.02207 1.10451 0.88459 0.22957 0.24262 0.15965 0.76810 0.50902 0.54188 0.41314 0.44229 0.07317 0.19987 0.29647 -0.18264 -0.04774 0.08970 0.02028 0.00519 0.01960 0.00531 0.02862 0.02264 0.27026 0.48751 0.00369 -0.07230 0.01190 0.00784 0.00460 0.26989 0.48452 -0.00341 -0.03932 0.01310 0.00620 0.00583 0.26985 0.48283 -0.01227 -0.05775 0.00316 0.01588 0.00492 1.09528 0.89583 0.27372 0.26568 0.26429 0.85729 0.61943 0.60670 0.60782 0.66396 0.30740 0.33426 0.51757 -0.13205 -0.10659 -0.06990 -0.05061 0.00250 0.00416 0.00544 0.01026 0.01093 1.13248 0.85510 0.15155 0.12321 0.17215 0.60948 0.34172 0.28622 0.38070 0.09618 0.07181 0.05829 0.13537 0.02794 0.00209 0.00414 0.02872 0.05221 0.03467 0.03829 0.05057 0.05875 1.07784 0.91686 0.38180 0.40179 0.39709 1.07193 0.77178 0.79914 0.79364 0.88784 0.55093 0.61697 0.59400 -0.09789 0.04088 0.04207 0.02634 0.00041 0.00089 0.00036 0.00057 0.00068 1.07784 0.91685 0.40480 0.37074 0.40507 1.06909 0.79882 0.75325 0.80273 0.91020 0.65479 0.55459 0.62994 -0.10862 0.02430 0.04828 0.03351 0.00030 0.00011 0.00067 0.00071 0.00038 0.26575 0.55466 0.23906 -0.03461 0.00160 0.00104 0.00854 0.24561 0.37470 -0.06738 0.01433 0.02944 0.01111 0.00903 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 C C C C C C H C H H C C H H H N B F F H H 0.066057 -0.912406 -0.822392 0.505859 -0.403021 -0.459846 0.264856 1.280569 0.211500 0.236398 -1.012668 0.174161 0.286500 0.263196 0.293378 0.016632 0.288382 -0.275918 -0.348354 -0.036038 0.383157 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 16 17 18 19 C C C C C C C C C N B F F 0.330913 -0.912406 -0.822392 0.505859 -0.191522 -0.223448 1.567069 -0.749472 0.467539 0.399789 0.252344 -0.275918 -0.348354 -0.00000 178.045 -20.555 179.357 6.367 -5.061 79.196 168.423 -16.877 175.967 3.932 -5.047 83.586 -21.3211 -0.0009 -0.0007 -0.0003 5.5877 9.2862 31.3404 110.3817 172.0097 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 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 25.4170 110.3521 172.0019 177.4993 207.8570 282.6697 319.4424 399.7948 438.8998 452.2829 469.9261 498.1290 548.6882 554.6092 619.8551 649.7952 710.6960 783.2005 800.9240 820.3388 828.9657 846.0835 869.2288 945.5023 960.3266 965.1399 1020.3333 1024.5398 1029.8281 1042.3180 1070.1844 1097.2448 1103.1103 1134.8788 1170.4778 1195.0791 1250.9313 1252.4261 1273.1257 1338.4214 1390.3475 1435.8054 1449.9227 1496.0289 1524.4486 1610.9807 1658.0490 1659.1403 1711.1868 2400.7722 3190.5647 3200.8058 3203.0459 3215.0519 3237.6802 3250.0364 3287.8256 9.0753 5.3261 4.3183 6.9050 4.4789 7.5499 10.3297 3.8301 4.7352 9.1284 3.2534 3.5420 6.6767 6.8459 3.8384 4.8982 3.9320 1.3511 3.3600 3.9868 5.4950 1.7565 4.5803 1.5186 2.3189 1.5708 2.1826 1.5436 1.3684 1.2992 1.8490 2.0052 1.5778 1.6719 1.3009 1.3779 2.1975 1.5383 1.6388 2.1852 2.4101 6.7156 1.8227 2.6156 2.4432 2.4467 5.1040 6.7517 4.7468 1.0796 1.0879 1.0910 1.0918 1.0984 1.0925 1.0993 1.0868 0.0035 0.0382 0.0753 0.1282 0.1140 0.3554 0.6210 0.3607 0.5374 1.1002 0.4233 0.5178 1.1843 1.2407 0.8689 1.2185 1.1701 0.4883 1.2699 1.5808 2.2248 0.7408 2.0390 0.7999 1.2600 0.8621 1.3388 0.9547 0.8550 0.8316 1.2477 1.4224 1.1312 1.2687 1.0501 1.1594 2.0260 1.4217 1.5650 2.3064 2.7450 8.1569 2.2576 3.4491 3.3453 3.7412 8.2671 10.9504 8.1893 3.6663 6.5248 6.5853 6.5994 6.6892 6.7471 6.8415 6.9218 0.0600 3.2008 3.3388 10.2779 10.2300 25.3069 7.6626 1.4401 4.5098 8.2203 0.1113 21.2395 2.1002 9.5161 3.8093 3.6851 9.8849 17.4487 42.7008 129.3482 26.6698 95.3627 11.2966 22.9842 118.8579 13.0761 10.0808 0.4493 2.2965 29.9671 29.9145 26.0163 84.0652 351.0466 13.8986 63.9306 3.4564 5.5764 10.9994 2.3871 10.5845 119.9003 46.2062 26.7999 15.4855 76.9483 9.4911 23.4539 113.6925 377.3337 1.5263 7.2199 2.7461 17.6918 0.6454 0.4564 804.8780 0.01 0.01 -0.16 -0.01 0.01 -0.08 -0.02 0.01 -0.02 -0.01 0.01 0.02 0.00 0.00 -0.05 0.01 0.01 -0.14 0.02 0.02 -0.23 -0.02 0.00 0.11 0.01 -0.00 -0.02 0.02 0.01 -0.20 -0.02 0.01 0.15 -0.03 0.01 0.09 -0.01 0.00 0.14 -0.03 0.01 0.22 -0.03 0.01 0.11 -0.02 0.01 0.02 -0.08 0.08 0.00 0.14 -0.04 0.44 -0.01 -0.08 -0.40 -0.40 0.40 0.05 -0.03 0.01 -0.07 0.02 0.04 0.18 0.01 0.04 0.17 0.01 0.03 0.12 0.02 0.00 -0.09 0.04 0.00 -0.14 0.04 0.02 0.04 0.02 0.05 0.24 0.02 -0.02 -0.23 0.05 -0.01 -0.31 0.05 0.02 0.04 0.00 -0.01 -0.08 -0.01 0.02 0.19 0.03 -0.04 -0.43 -0.00 -0.03 -0.16 -0.03 0.03 0.32 -0.01 0.04 0.25 0.02 0.04 -0.03 -0.08 -0.09 -0.08 -0.03 -0.05 -0.20 0.16 0.21 -0.09 -0.02 0.06 0.31 -0.03 -0.03 0.21 0.00 -0.04 -0.06 0.01 -0.04 -0.21 -0.00 -0.02 -0.21 -0.03 -0.02 -0.13 -0.04 -0.02 0.15 -0.05 -0.04 0.48 0.00 0.02 -0.03 -0.03 -0.01 -0.16 -0.06 -0.01 0.35 0.02 0.03 0.22 0.03 0.01 0.13 -0.01 0.03 0.01 0.02 0.07 0.46 0.04 0.02 0.28 0.03 -0.03 -0.14 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