Gaussian 16 GINC-IRENE4207 PENASFRA no2_quinoline AS64L-G16RevC.02 6-Jun-2023 Gaussian 16 7-Dec-2021 AS64L-G16RevC.02 RwB97XD GenECP FOpt # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20) optcyc=300 scfcyc=300 224.925 0 1 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16,20,21,22,23,24,25;18/E:(12,13)(14,15,16,17);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.2,14.1,15.1,16.1,17.1;/rA:25nC3C3C3C3C3C3HC3HHC3C3HHHN2B4H0HNNO1O1O1O1/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;;s17;s17;s17;s20;s20;s21;s21;/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;-.8582,-1.9072,-.249;-1.7316,-1.974,-.3882;-2.8216,-.9096,1.3813;-3.2321,-.4117,-1.1791;-3.9026,-1.508,1.4526;-2.195,-.5,2.5167;-4.5608,-.4948,-.901;-2.8554,-.1719,-2.3333; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=no2_quinoline.log nprocshared=128 mem=30GB chk=no2_quinoline.chk # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosym 1/6=300,18=120,19=15,26=3,38=1/1,3 2/9=110,12=2,15=1,17=6,18=5,40=1/2 3/5=7,11=2,16=1,17=8,25=1,30=1,70=2201,71=1,72=13,74=-58/1,2,3 4//1 5/5=2,7=300,38=5,53=13/2 6/28=1,96=20/1 7/30=1/1,2,3,16 1/6=300,18=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=1,96=20/1 99/9=1/99 no2_quinoline Add virtual bond connecting atoms H19 and H18 Dist= 1.68D+00. Add virtual bond connecting atoms H18 and N16 Dist= 2.77D+00. Add virtual bond connecting atoms H19 and B17 Dist= 2.77D+00. The following ModRedundant input section has been read: B 17 19 F B 18 19 F B 16 18 F Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 18 20 20 21 21 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 21 19 22 23 24 25 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 1.465 1.4663 1.58 1.58 0.887 1.2376 1.36 1.36 1.2376 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen|Frozen|estimate D2E/DX2|estimate D2E/DX2|Frozen|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 19 19 20 17 17 17 22 17 17 24 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 19 20 20 20 21 21 21 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 18 18 19 20 21 20 21 21 18 22 23 23 24 25 25 121.8274 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 101.0107 138.082 109.9836 115.8965 116.2545 100.0154 98.3314 113.3574 100.7327 120.0 120.0 120.0 120.0 120.0 120.0 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 A44 A45 16 16 18 18 19 19 1 1 -1 -2 168.1293 estimate D2E/DX2|estimate D2E/DX2 177.0058 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 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 3 12 2 20 21 2 2 19 19 21 21 2 2 19 19 20 20 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 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 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 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 17 3 17 5 10 5 10 4 16 4 16 19 20 21 19 20 21 5 8 5 8 12 18 12 18 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 18 3 18 17 17 18 18 18 22 23 22 23 22 23 24 25 24 25 24 25 -0.7531 177.9468 179.5051 -1.795 0.1878 -179.6699 179.9323 0.0746 0.7829 -178.6596 -177.9541 2.6034 166.0676 -81.4587 55.5018 -15.2711 97.2026 -125.8368 -0.2423 179.668 179.1778 -0.9119 -179.9422 5.1363 0.6088 -174.3128 -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 172.776 -179.5372 -7.0104 -13.5436 175.0938 17.5927 -104.8285 139.5288 169.4647 -10.5353 -72.4024 107.5976 31.2801 -148.7199 -138.3736 41.6264 104.4096 -75.5904 -0.3462 179.6538 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 42 out of a maximum of 150 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00031 0.00154 0.00198 0.01125 0.01318 0.01574 0.01890 0.01977 0.02049 0.02103 0.02130 0.02182 0.02202 0.02226 0.02287 0.02311 0.02358 0.02484 0.03467 0.04013 0.04974 0.06095 0.06427 0.08111 0.12224 0.14306 0.15876 0.15971 0.15997 0.16001 0.16008 0.16044 0.16677 0.20217 0.21513 0.22082 0.22472 0.23093 0.23500 0.24313 0.25119 0.25873 0.27203 0.29951 0.34959 0.35383 0.35394 0.35426 0.35496 0.35514 0.35729 0.37184 0.39494 0.41456 0.42035 0.42520 0.43781 0.46150 0.49072 0.49964 0.50738 0.61931 0.62600 0.66739 0.87890 0.93836 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -9.70689956e-07 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.59772 2.67372 2.04769 2.68948 2.97768 2.66712 2.56183 2.67615 2.67160 2.58571 2.04919 2.04731 2.59142 2.04987 2.65858 2.04439 2.04869 2.47857 2.76851 2.77089 2.96635 2.97349 1.67610 2.30639 2.30353 2.29923 2.30841 2.11796 2.08783 2.07739 2.05238 2.16788 2.06243 2.12481 2.04738 2.11098 2.06711 2.04661 2.16947 2.09233 2.08030 2.11054 2.11178 2.07719 2.09421 2.09623 2.08201 2.10495 2.07684 2.12036 2.08597 2.11927 2.12031 2.04360 2.11534 1.75201 2.41518 1.99844 2.04316 1.99427 1.72039 1.72428 1.93988 1.66295 2.08622 2.03456 2.16241 2.08956 2.02704 2.16592 3.02225 3.19569 0.00136 -3.10573 -3.13571 0.04038 0.00209 3.13942 3.13919 -0.00667 -0.00231 3.13284 3.10692 -0.04111 -3.00350 -1.00279 1.30854 0.17277 2.17348 -1.79837 -0.00011 -3.13865 -3.13503 0.00962 3.14029 -0.03349 -0.00769 3.10172 0.00357 -3.13531 -3.14131 0.00300 -0.00201 3.13975 -3.14035 0.00141 -0.00459 3.14131 3.13424 -0.00305 -0.00725 3.13916 3.13418 -0.00259 -3.12963 0.00968 0.00724 -3.13663 -0.00215 -3.09608 3.13726 0.04333 0.13289 -3.07962 -0.19594 -2.37856 1.93049 -2.27270 0.87121 -0.12194 3.02197 1.67485 -1.46443 -1.97309 1.13112 2.18063 -0.99835 0.38644 -2.79253 0.00006 0.00027 0.00000 -0.00088 0.00091 -0.00051 -0.00188 -0.00005 0.00010 0.00022 0.00000 0.00000 0.00033 0.00000 0.00022 0.00000 0.00000 -0.00010 -0.01437 -0.02258 -0.00000 0.00000 0.01484 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00003 0.00003 -0.00048 0.00038 0.00011 0.00102 -0.00166 0.00065 -0.00036 -0.00036 0.00072 -0.00021 0.00011 0.00011 0.00011 -0.00005 -0.00005 -0.00015 0.00008 0.00008 -0.00003 0.00002 0.00002 0.00024 -0.00048 0.00024 0.00037 -0.00230 0.00193 0.00118 -0.00028 -0.00028 -0.00060 -0.00027 0.00028 0.00267 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00015 -0.00014 -0.00022 -0.00004 -0.00012 -0.00002 0.00005 -0.00012 -0.00004 0.00023 0.00022 0.00032 0.00030 0.00033 0.00023 0.00007 0.00026 0.00016 -0.00001 -0.00017 -0.00017 -0.00015 -0.00015 0.00021 0.00039 0.00020 0.00038 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00009 0.00001 0.00006 -0.00001 0.00008 0.00000 0.00007 -0.00001 -0.00013 -0.00004 -0.00005 0.00004 -0.00010 -0.00025 -0.00002 -0.00017 0.00034 0.00023 0.00004 0.00017 0.00008 -0.00043 -0.00043 0.00046 0.00046 -0.00003 -0.00003 0.00050 0.00050 -0.00061 -0.00060 0.00010 0.00010 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 0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00000 -0.00001 -0.00001 -0.00002 -0.00001 0.00002 -0.00001 -0.00001 0.00000 0.00000 0.00002 -0.00000 -0.00001 -0.00003 -0.00000 -0.00003 0.00000 0.00001 -0.00000 0.00000 0.00001 0.00001 0.00003 0.00003 0.00000 0.00000 -0.00001 -0.00002 -0.00002 -0.00003 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00002 0.00000 -0.00002 -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 0.00003 0.00000 0.00004 0.00001 -0.00002 0.00001 0.00001 0.00003 -0.00012 -0.00010 -0.00011 -0.00010 -0.00012 -0.00011 0.00025 0.00021 0.00023 0.00019 0.00024 0.00020 -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 -0.00002 -0.00000 0.00000 0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00001 -0.00001 0.00003 -0.00006 -0.00001 0.00004 0.00002 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00002 0.00001 -0.00002 0.00001 0.00003 0.00008 0.00001 0.00007 -0.00000 -0.00001 0.00001 0.00001 -0.00004 -0.00003 -0.00009 -0.00008 0.00000 0.00000 0.00000 0.00006 0.00006 0.00006 0.00002 0.00002 0.00002 0.00001 -0.00002 0.00006 -0.00002 0.00007 0.00000 -0.00000 0.00001 0.00000 -0.00000 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00001 -0.00000 -0.00000 0.00000 0.00000 0.00001 0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00012 -0.00000 -0.00013 -0.00002 0.00009 -0.00003 -0.00005 -0.00008 -0.00005 -0.00006 -0.00006 -0.00006 -0.00002 -0.00002 -0.00001 0.00001 0.00000 0.00003 -0.00001 0.00002 -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 -0.00001 0.00000 -0.00000 0.00000 -0.00001 0.00001 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00003 -0.00005 -0.00001 0.00003 0.00001 0.00000 0.00000 0.00001 -0.00001 -0.00003 0.00002 0.00001 -0.00000 0.00001 0.00002 0.00005 0.00001 0.00004 0.00000 0.00000 0.00001 0.00001 -0.00003 -0.00002 -0.00006 -0.00005 0.00000 0.00001 -0.00000 0.00003 0.00003 0.00003 0.00002 0.00002 0.00001 0.00002 -0.00002 0.00004 -0.00002 0.00005 0.00000 -0.00001 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00001 0.00001 0.00001 0.00001 -0.00000 0.00001 -0.00009 -0.00000 -0.00010 -0.00002 0.00006 -0.00002 -0.00004 -0.00005 -0.00017 -0.00016 -0.00017 -0.00016 -0.00014 -0.00013 0.00023 0.00022 0.00024 0.00022 0.00024 0.00022 2.59772 2.67372 2.04770 2.68948 2.97769 2.66712 2.56183 2.67615 2.67159 2.58571 2.04919 2.04731 2.59142 2.04987 2.65858 2.04439 2.04869 2.47857 2.76851 2.77089 2.96634 2.97349 1.67610 2.30639 2.30351 2.29924 2.30841 2.11796 2.08782 2.07739 2.05238 2.16788 2.06243 2.12481 2.04738 2.11098 2.06711 2.04661 2.16947 2.09233 2.08030 2.11054 2.11178 2.07719 2.09421 2.09623 2.08201 2.10495 2.07684 2.12036 2.08597 2.11928 2.12031 2.04360 2.11534 1.75202 2.41517 1.99844 2.04319 1.99423 1.72037 1.72432 1.93988 1.66295 2.08622 2.03456 2.16240 2.08953 2.02706 2.16594 3.02225 3.19570 0.00138 -3.10569 -3.13570 0.04042 0.00209 3.13942 3.13920 -0.00665 -0.00234 3.13281 3.10687 -0.04116 -3.00350 -1.00278 1.30854 0.17280 2.17352 -1.79835 -0.00009 -3.13863 -3.13501 0.00964 3.14027 -0.03344 -0.00771 3.10177 0.00357 -3.13531 -3.14131 0.00299 -0.00201 3.13974 -3.14035 0.00140 -0.00460 3.14129 3.13423 -0.00306 -0.00725 3.13916 3.13418 -0.00259 -3.12962 0.00969 0.00725 -3.13663 -0.00215 -3.09617 3.13726 0.04324 0.13287 -3.07956 -0.19596 -2.37860 1.93044 -2.27287 0.87105 -0.12211 3.02181 1.67472 -1.46456 -1.97286 1.13133 2.18087 -0.99813 0.38668 -2.79231 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000549 0.000084 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -7.935226e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 18 20 20 21 21 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 21 19 22 23 24 25 1.3747 1.4149 1.0836 1.4232 1.5757 1.4114 1.3557 1.4162 1.4137 1.3683 1.0844 1.0834 1.3713 1.0847 1.4069 1.0818 1.0841 1.3116 1.465 1.4663 1.5697 1.5735 0.887 1.2205 1.219 1.2167 1.2216 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0009|-DE/DX = -0.0005|-DE/DX = -0.0019|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0144|-DE/DX = -0.0226|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0148|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 19 19 20 17 17 17 22 17 17 24 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 19 20 20 20 21 21 21 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 18 18 19 20 21 20 21 21 18 22 23 23 24 25 25 121.3501 119.6238 119.0257 117.5928 124.2105 118.1684 121.7424 117.3064 120.9501 118.4365 117.2619 124.3013 119.8819 119.1927 120.9252 120.9958 119.0141 119.9896 120.1051 119.2903 120.6047 118.9944 121.4876 119.5174 121.4254 121.4847 117.0898 121.2 100.3831 138.3794 114.5022 117.0644 114.2635 98.5709 98.7942 111.1468 95.2802 119.5315 116.5715 123.8968 119.7231 116.141 124.0983 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.001|-DE/DX = -0.0017|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0023|-DE/DX = 0.0019|-DE/DX = 0.0012|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0027|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 16 18 19 1 -1 173.162 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 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 3 12 2 20 21 2 2 19 19 21 21 2 2 19 19 20 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 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 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 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 3 17 3 17 5 10 5 10 4 16 4 16 19 20 21 19 20 21 5 8 5 8 12 18 12 18 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 18 3 18 17 17 18 18 18 22 23 22 23 22 23 24 25 24 25 24 0.0781 -177.9454 -179.6629 2.3136 0.1197 179.8755 179.8622 -0.382 -0.1325 179.4983 178.0135 -2.3557 -172.088 -57.4556 74.9739 9.8989 124.5314 -103.0392 -0.0062 -179.8311 -179.6237 0.5514 179.9254 -1.9186 -0.4407 177.7154 0.2045 -179.6398 -179.9839 0.1718 -0.1149 179.8943 -179.9285 0.0806 -0.263 179.9836 179.5785 -0.1749 -0.4152 179.8606 179.5755 -0.1487 -179.3148 0.5547 0.4148 -179.7156 -0.1233 -177.3921 179.7516 2.4829 7.6141 -176.4494 -11.2265 -136.2813 110.6092 -130.2161 49.9166 -6.9866 173.1461 95.9619 -83.9054 -113.0499 64.8082 124.9407 -57.2011 22.1415 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0001 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 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 7 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 8 No pseudopotential on this center. 23 8 No pseudopotential on this center. 24 8 No pseudopotential on this center. 25 8 No pseudopotential on this center. 25 25 25 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 224.925 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0.49082 0.30736 0.51728 -0.21340 0.00243 -0.02797 0.00687 0.00264 0.00110 0.00498 0.00542 0.00571 1.08467 0.90854 0.26421 0.28658 0.39732 1.03131 0.57994 0.61165 0.81061 0.91625 0.25155 0.46030 0.59584 -0.26125 -0.00742 -0.01031 -0.00858 0.00273 0.00350 0.00045 0.00689 0.00654 1.08467 0.90855 0.34818 0.29365 0.30702 1.02908 0.72536 0.62383 0.65414 0.91762 0.49677 0.47882 0.34935 -0.22745 -0.01509 -0.00436 0.00803 0.00492 0.00644 0.00474 0.00168 0.00184 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C H C H H C C H H H N B H H N N O O O O -0.330277 -0.126580 -1.012994 0.416978 -0.357309 -0.376735 0.282616 0.814837 0.215697 0.250301 -0.835862 0.091487 0.270759 0.256112 0.274877 0.153191 0.266230 0.365068 0.023374 -0.290174 -0.444802 0.011396 0.010941 0.068661 0.002205 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 56 57 58 59 60 61 62 63 64 65 O O O O O V V V V V -0.390398 -0.383824 -0.381009 -0.361755 -0.340308 -0.036808 -0.013849 -0.008788 0.010662 0.031678 2.463011 2.352620 2.269630 1.196877 1.389868 1.486279 2.304365 2.481093 1.386807 0.154209 8.346057141979D+02 12.0982 0.6649 0.0604 12.1166 -116.1740 -82.5048 -115.0988 -6.8272 0.6594 1.8844 -11.5815 22.0877 -10.5063 -6.8272 0.6594 1.8844 397.7963 42.0538 4.9994 93.2541 20.9216 -19.3401 113.2403 21.9852 -6.7432 -1.1523 -3735.3834 -1000.8514 -746.1394 -181.2871 112.4530 -169.0482 -13.4967 82.2092 -66.0149 -720.3940 -855.4341 -339.7206 13.1991 43.9424 -76.9790 0 -837.5495177 9.32E-9 0.00577 -8.6105415,16.42169,-7.8111485,-5.0758253,0.490247,1.4010395 C01 [X(C9H8B1N3O4)] 4.7597821 0.2616003 0.0237476 0.000000952 -0.000001085 0.000001473 -0.000000929 0.000002695 -0.000001886 0.000000040 -0.000000982 -0.000000207 0.000000160 -0.000001125 -0.000001628 -0.000000433 0.000001045 -0.000000784 0.000001129 0.000000083 -0.000001390 -0.000000519 -0.000000568 0.000000596 -0.000000669 0.000001053 -0.000000984 0.000000079 0.000000064 -0.000001254 -0.000000020 0.000000060 0.000000158 -0.000000229 -0.000000572 -0.000002043 -0.000000076 -0.000000014 -0.000003112 -0.000000085 0.000000189 -0.000002051 -0.000000042 0.000000272 -0.000001749 -0.000000090 -0.000000060 0.000000503 -0.013397937 -0.003935700 0.001143739 0.006368743 -0.023306312 0.000215526 0.028045677 0.006486989 -0.003354169 -0.021017778 0.020756060 0.002007042 0.000002605 0.000004833 -0.000002583 0.000005822 0.000002541 -0.000006240 -0.000002042 -0.000002299 0.000005235 0.000003762 -0.000006308 -0.000000640 -0.000009250 0.000001737 0.000004243 0.000001129 -0.000002594 0.000002205 224.925 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16,20,21,22,23,24,25;18/E:(12,13)(14,15,16,17);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.2,14.1,15.1,16.1,17.1;/rA:25nC3C3C3C3C3C3HC3HHC3C3HHHN2B4H0HNNO1O1O1O1/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;;s17;s17;s17;s20;s20;s21;s21;/rC:-1.0584,1.7296,.3082;-.924,.3704,.1525;.3922,-.1483,-.0032;1.5263,.6918,-.0024;1.3331,2.0855,.1586;.0686,2.5851,.3124;-2.0451,2.1592,.4349;2.7882,.0763,-.1677;2.1954,2.7429,.1552;-.0813,3.6509,.4359;2.8757,-1.2839,-.3182;1.6957,-2.0497,-.296;3.6819,.6912,-.1739;3.8293,-1.7779,-.4485;1.72,-3.1285,-.4002;.5188,-1.4904,-.1459;-2.1331,-.6382,.0911;-.8821,-1.902,-.0268;-1.7464,-2.0525,.1038;-3.1138,-.6528,1.3167;-2.9243,-.6172,-1.2688;-3.4062,-1.7156,1.8406;-3.5421,.4273,1.6852;-4.0725,-.2157,-1.2925;-2.3051,-.9801,-2.2573; Gaussian 16 GINC-IRENE4207 PENASFRA no2_quinoline AS64L-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 0 0 0 0 224.925 AuxInfo=1/0/N:6,11,5,8,1,12,4,2,3,17,16,20,21,22,23,24,25;18/E:(12,13)(14,15,16,17);/CRV:1.3,2.3,3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.4,11.2,14.1,15.1,16.1,17.1;/rA:25nC3C3C3C3C3C3HC3HHC3C3HHHN2B4H0HNNO1O1O1O1/rB:s1;s2;s3;s4;s1s5;s1;s4;s5;s6;s8;s11;s8;s11;s12;s3s12;s2;;s17;s17;s17;s20;s20;s21;s21;/rC:-1.0584,1.7296,.3082;-.924,.3704,.1525;.3922,-.1483,-.0032;1.5263,.6918,-.0024;1.3331,2.0855,.1586;.0686,2.5851,.3124;-2.0451,2.1592,.4349;2.7882,.0763,-.1677;2.1954,2.7429,.1552;-.0813,3.6509,.4359;2.8757,-1.2839,-.3182;1.6957,-2.0497,-.296;3.6819,.6912,-.1739;3.8293,-1.7779,-.4485;1.72,-3.1285,-.4002;.5188,-1.4904,-.1459;-2.1331,-.6382,.0911;-.8821,-1.902,-.0268;-1.7464,-2.0525,.1038;-3.1138,-.6528,1.3167;-2.9243,-.6172,-1.2688;-3.4062,-1.7156,1.8406;-3.5421,.4273,1.6852;-4.0725,-.2157,-1.2925;-2.3051,-.9801,-2.2573; no2_quinoline 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 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 18 20 20 21 21 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 21 19 22 23 24 25 1.3747 1.4149 1.0836 1.4232 1.5757 1.4114 1.3557 1.4162 1.4137 1.3683 1.0844 1.0834 1.3713 1.0847 1.4069 1.0818 1.0841 1.3116 1.465 1.4663 1.5697 1.5735 0.887 1.2205 1.219 1.2167 1.2216 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|frozen, calculate D2E/DX2 analyt|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 19 19 20 17 17 17 22 17 17 24 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 19 20 20 20 21 21 21 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 18 18 19 20 21 20 21 21 18 22 23 23 24 25 25 121.3501 119.6238 119.0257 117.5928 124.2105 118.1684 121.7424 117.3064 120.9501 118.4365 117.2619 124.3013 119.8819 119.1927 120.9252 120.9958 119.0141 119.9896 120.1051 119.2903 120.6047 118.9944 121.4876 119.5174 121.4254 121.4847 117.0898 121.2 100.3831 138.3794 114.5022 117.0644 114.2635 98.5709 98.7942 111.1468 95.2802 119.5315 116.5715 123.8968 119.7231 116.141 124.0983 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A44 A45 16 16 18 18 19 19 1 1 -1 -2 173.162 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 183.0994 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 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 3 12 2 20 21 2 2 19 19 21 21 2 2 19 19 20 20 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 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 17 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 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 21 3 17 3 17 5 10 5 10 4 16 4 16 19 20 21 19 20 21 5 8 5 8 12 18 12 18 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 18 3 18 17 17 18 18 18 22 23 22 23 22 23 24 25 24 25 24 25 0.0781 -177.9454 -179.6629 2.3136 0.1197 179.8755 179.8622 -0.382 -0.1325 179.4983 178.0135 -2.3557 -172.088 -57.4556 74.9739 9.8989 124.5314 -103.0392 -0.0062 -179.8311 -179.6237 0.5514 179.9254 -1.9186 -0.4407 177.7154 0.2045 -179.6398 -179.9839 0.1718 -0.1149 179.8943 -179.9285 0.0806 -0.263 179.9836 179.5785 -0.1749 -0.4152 179.8606 179.5755 -0.1487 -179.3148 0.5547 0.4148 -179.7156 -0.1233 -177.3921 179.7516 2.4829 7.6141 -176.4494 -11.2265 -136.2813 110.6092 -130.2161 49.9166 -6.9866 173.1461 95.9619 -83.9054 -113.0499 64.8082 124.9407 -57.2011 22.1415 -160.0004 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00029 0.00154 0.00218 0.00695 0.01191 0.01316 0.01610 0.01760 0.01801 0.01929 0.02173 0.02290 0.02463 0.02565 0.02603 0.02789 0.02829 0.03082 0.03092 0.03597 0.04176 0.05611 0.05850 0.07220 0.09788 0.10855 0.11332 0.11535 0.12065 0.12377 0.12747 0.12941 0.14492 0.15913 0.16269 0.17999 0.19211 0.19897 0.20170 0.20321 0.20828 0.21596 0.24129 0.25348 0.29038 0.33046 0.35201 0.35868 0.36171 0.36260 0.36323 0.36459 0.36698 0.36936 0.37312 0.40503 0.41180 0.44709 0.50012 0.51318 0.52137 0.57688 0.59518 0.60187 0.83071 0.83549 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 82.72 degrees. 1 2 1 0.00013637 0.00000002 0.00000000 0.00000002 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 2.59772 2.67372 2.04769 2.68948 2.97768 2.66712 2.56183 2.67615 2.67160 2.58571 2.04919 2.04731 2.59142 2.04987 2.65858 2.04439 2.04869 2.47857 2.76851 2.77089 2.96635 2.97349 1.67610 2.30639 2.30353 2.29923 2.30841 2.11796 2.08783 2.07739 2.05238 2.16788 2.06243 2.12481 2.04738 2.11098 2.06711 2.04661 2.16947 2.09233 2.08030 2.11054 2.11178 2.07719 2.09421 2.09623 2.08201 2.10495 2.07684 2.12036 2.08597 2.11927 2.12031 2.04360 2.11534 1.75201 2.41518 1.99844 2.04316 1.99427 1.72039 1.72428 1.93988 1.66295 2.08622 2.03456 2.16241 2.08956 2.02704 2.16592 3.02225 3.19569 0.00136 -3.10573 -3.13571 0.04038 0.00209 3.13942 3.13919 -0.00667 -0.00231 3.13284 3.10692 -0.04111 -3.00350 -1.00279 1.30854 0.17277 2.17348 -1.79837 -0.00011 -3.13865 -3.13503 0.00962 3.14029 -0.03349 -0.00769 3.10172 0.00357 -3.13531 -3.14131 0.00300 -0.00201 3.13975 -3.14035 0.00141 -0.00459 3.14131 3.13424 -0.00305 -0.00725 3.13916 3.13418 -0.00259 -3.12963 0.00968 0.00724 -3.13663 -0.00215 -3.09608 3.13726 0.04333 0.13289 -3.07962 -0.19594 -2.37856 1.93049 -2.27270 0.87121 -0.12194 3.02197 1.67485 -1.46443 -1.97309 1.13112 2.18063 -0.99835 0.38644 -2.79253 0.00006 0.00027 0.00000 -0.00088 0.00091 -0.00051 -0.00188 -0.00005 0.00010 0.00022 0.00000 0.00000 0.00033 0.00000 0.00022 0.00000 -0.00000 -0.00010 -0.01437 -0.02258 -0.00000 0.00000 0.01484 0.00000 -0.00001 0.00001 0.00000 -0.00006 0.00003 0.00003 -0.00048 0.00038 0.00011 0.00102 -0.00166 0.00065 -0.00036 -0.00036 0.00072 -0.00021 0.00011 0.00011 0.00011 -0.00005 -0.00005 -0.00015 0.00008 0.00008 -0.00003 0.00002 0.00002 0.00024 -0.00048 0.00024 0.00037 -0.00230 0.00193 0.00118 -0.00028 -0.00028 -0.00060 -0.00027 0.00028 0.00267 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00001 -0.00015 -0.00014 -0.00022 -0.00004 -0.00012 -0.00002 0.00005 -0.00012 -0.00004 0.00023 0.00022 0.00032 0.00030 0.00033 0.00023 0.00007 0.00026 0.00016 -0.00001 -0.00017 -0.00017 -0.00015 -0.00015 0.00021 0.00039 0.00020 0.00038 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00001 0.00003 0.00009 0.00001 0.00006 -0.00001 0.00008 0.00000 0.00007 -0.00001 -0.00013 -0.00004 -0.00005 0.00004 -0.00010 -0.00025 -0.00002 -0.00017 0.00034 0.00023 0.00004 0.00017 0.00008 -0.00043 -0.00043 0.00046 0.00046 -0.00003 -0.00003 0.00050 0.00050 -0.00061 -0.00060 0.00010 0.00010 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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-0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00005 -0.00006 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00002 0.00002 0.00007 0.00000 0.00005 0.00001 0.00001 0.00003 0.00003 -0.00005 -0.00004 -0.00009 -0.00008 -0.00000 0.00001 -0.00001 0.00004 0.00005 0.00003 0.00004 0.00005 0.00003 0.00004 -0.00005 0.00007 -0.00004 0.00008 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00003 0.00000 0.00002 -0.00017 -0.00000 -0.00019 -0.00004 0.00012 -0.00001 -0.00006 -0.00006 -0.00028 -0.00025 -0.00027 -0.00024 -0.00024 -0.00021 0.00039 0.00036 0.00039 0.00036 0.00040 0.00037 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00001 0.00002 0.00000 0.00001 -0.00001 0.00001 -0.00001 0.00000 -0.00001 0.00001 -0.00000 0.00001 -0.00001 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00005 -0.00006 -0.00002 0.00004 -0.00001 -0.00001 0.00000 0.00000 -0.00001 -0.00004 0.00002 0.00001 0.00001 0.00002 0.00002 0.00007 0.00000 0.00005 0.00001 0.00001 0.00003 0.00003 -0.00005 -0.00004 -0.00009 -0.00008 -0.00000 0.00001 -0.00001 0.00004 0.00005 0.00003 0.00004 0.00005 0.00003 0.00004 -0.00005 0.00007 -0.00004 0.00008 -0.00001 -0.00001 -0.00001 -0.00002 -0.00001 -0.00002 -0.00000 -0.00001 -0.00002 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00001 0.00000 0.00003 0.00001 0.00003 0.00000 0.00002 -0.00017 -0.00000 -0.00019 -0.00004 0.00012 -0.00001 -0.00006 -0.00006 -0.00028 -0.00025 -0.00027 -0.00024 -0.00024 -0.00021 0.00039 0.00036 0.00039 0.00036 0.00040 0.00037 2.59772 2.67372 2.04770 2.68949 2.97769 2.66712 2.56182 2.67615 2.67159 2.58571 2.04919 2.04731 2.59142 2.04987 2.65857 2.04439 2.04869 2.47857 2.76851 2.77089 2.96633 2.97350 1.67610 2.30640 2.30352 2.29924 2.30841 2.11796 2.08782 2.07740 2.05238 2.16789 2.06242 2.12481 2.04739 2.11098 2.06711 2.04661 2.16947 2.09233 2.08030 2.11055 2.11178 2.07719 2.09421 2.09623 2.08201 2.10495 2.07684 2.12036 2.08597 2.11928 2.12031 2.04360 2.11534 1.75201 2.41518 1.99844 2.04321 1.99421 1.72036 1.72432 1.93987 1.66294 2.08622 2.03456 2.16240 2.08952 2.02707 2.16594 3.02226 3.19571 0.00138 -3.10567 -3.13571 0.04043 0.00210 3.13943 3.13922 -0.00664 -0.00236 3.13280 3.10683 -0.04119 -3.00351 -1.00278 1.30853 0.17281 2.17354 -1.79834 -0.00006 -3.13860 -3.13499 0.00966 3.14024 -0.03341 -0.00773 3.10180 0.00356 -3.13532 -3.14133 0.00298 -0.00201 3.13973 -3.14035 0.00140 -0.00461 3.14129 3.13422 -0.00307 -0.00726 3.13915 3.13418 -0.00259 -3.12960 0.00969 0.00727 -3.13663 -0.00213 -3.09625 3.13725 0.04314 0.13286 -3.07950 -0.19595 -2.37862 1.93043 -2.27298 0.87096 -0.12221 3.02173 1.67461 -1.46464 -1.97270 1.13148 2.18102 -0.99799 0.38684 -2.79216 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000009 0.000001 0.000853 0.000136 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.233369e-09 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 1 1 1 2 2 3 3 4 4 5 5 6 8 8 11 11 12 12 16 17 17 17 18 20 20 21 21 2 6 7 3 17 4 16 5 8 6 9 10 11 13 12 14 15 16 18 19 20 21 19 22 23 24 25 1.3747 1.4149 1.0836 1.4232 1.5757 1.4114 1.3557 1.4162 1.4137 1.3683 1.0844 1.0834 1.3713 1.0847 1.4069 1.0818 1.0841 1.3116 1.465 1.4663 1.5697 1.5735 0.887 1.2205 1.219 1.2167 1.2216 -DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = -0.0009|-DE/DX = 0.0009|-DE/DX = -0.0005|-DE/DX = -0.0019|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0144|-DE/DX = -0.0226|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0148|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 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 19 19 20 17 17 17 22 17 17 24 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 19 20 20 20 21 21 21 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 18 18 19 20 21 20 21 21 18 22 23 23 24 25 25 121.3501 119.6238 119.0257 117.5928 124.2105 118.1684 121.7424 117.3064 120.9501 118.4365 117.2619 124.3013 119.8819 119.1927 120.9252 120.9958 119.0141 119.9896 120.1051 119.2903 120.6047 118.9944 121.4876 119.5174 121.4254 121.4847 117.0898 121.2 100.3831 138.3794 114.5022 117.0644 114.2635 98.5709 98.7942 111.1468 95.2802 119.5315 116.5715 123.8968 119.7231 116.141 124.0983 -DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0005|-DE/DX = 0.0004|-DE/DX = 0.0001|-DE/DX = 0.001|-DE/DX = -0.0017|-DE/DX = 0.0006|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0007|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = -0.0023|-DE/DX = 0.0019|-DE/DX = 0.0012|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0006|-DE/DX = -0.0003|-DE/DX = 0.0003|-DE/DX = 0.0027|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A44 16 18 19 1 -1 173.162 -DE/DX|=|0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 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 3 12 2 20 21 2 2 19 19 21 21 2 2 19 19 20 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 16 16 17 17 17 17 17 17 17 17 17 17 17 17 17 17 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 19 19 19 19 19 20 20 20 20 20 20 21 21 21 21 21 3 17 3 17 5 10 5 10 4 16 4 16 19 20 21 19 20 21 5 8 5 8 12 18 12 18 6 9 6 9 11 13 11 13 1 10 1 10 12 14 12 14 15 16 15 16 3 18 3 18 17 17 18 18 18 22 23 22 23 22 23 24 25 24 25 24 0.0781 -177.9454 -179.6629 2.3136 0.1197 179.8755 179.8622 -0.382 -0.1325 179.4983 178.0135 -2.3557 -172.088 -57.4556 74.9739 9.8989 124.5314 -103.0392 -0.0062 -179.8311 -179.6237 0.5514 179.9254 -1.9186 -0.4407 177.7154 0.2045 -179.6398 -179.9839 0.1718 -0.1149 179.8943 -179.9285 0.0806 -0.263 179.9836 179.5785 -0.1749 -0.4152 179.8606 179.5755 -0.1487 -179.3148 0.5547 0.4148 -179.7156 -0.1233 -177.3921 179.7516 2.4829 7.6141 -176.4494 -11.2265 -136.2813 110.6092 -130.2161 49.9166 -6.9866 173.1461 95.9619 -83.9054 -113.0499 64.8082 124.9407 -57.2011 22.1415 -DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0002|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0002|-DE/DX = 0.0004|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-DE/DX = -0.0004|-DE/DX = -0.0004|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = 0.0001 1 0.000000 1.374654 0.000000 2.393237 1.423214 0.000000 2.802519 2.476100 1.411377 0.000000 2.422408 2.834699 2.429201 1.416157 0.000000 1.414871 2.432144 2.770482 2.410093 1.368300 0.000000 1.083593 2.129892 3.384781 3.885777 3.390222 2.159584 0.000000 4.213846 3.737584 2.412183 1.413748 2.502143 3.731102 5.297423 0.000000 3.411376 3.919072 3.411096 2.163197 1.084385 2.138505 4.289614 2.750687 0.000000 2.159292 3.398837 3.853688 3.395984 2.127889 1.083389 2.466112 4.623454 2.467125 0.000000 4.995049 4.170804 2.748927 2.413307 3.736265 4.821478 6.052778 1.371319 4.111194 5.802139 0.000000 4.715216 3.594555 2.323857 2.762398 4.175854 4.949641 5.678267 2.393757 4.839646 6.015852 1.406858 0.000000 4.876556 4.628509 3.399393 2.162379 2.751627 4.108447 5.943373 1.084743 2.554848 4.826295 2.138181 3.387073 0.000000 6.063378 5.250705 3.829836 3.406202 4.639523 5.810124 7.126673 2.144916 4.844714 6.748825 1.081844 2.156241 2.488663 0.000000 5.641146 4.420237 3.286716 3.845885 5.258105 5.990013 6.544710 3.386199 5.916758 7.064313 2.178304 1.084120 4.300069 2.505179 0.000000 3.614219 2.373514 1.355660 2.407870 3.680050 4.125854 4.497897 2.757791 4.563183 5.208867 2.372125 1.311603 3.842531 3.336661 2.047114 0.000000 2.609263 1.575722 2.574049 3.894674 4.408691 3.909631 2.819781 4.979631 5.492835 4.767053 5.066751 4.099000 5.970827 6.094254 4.614020 2.795566 0.000000 3.651288 2.279885 2.167955 3.539650 4.565239 4.599219 4.249612 4.171974 5.574903 5.629436 3.819434 2.596064 5.251332 4.731900 2.900807 1.465032 1.782152 0.000000 3.849596 2.559170 2.865502 4.272377 5.158377 4.984443 4.235250 5.016847 6.207769 5.950793 4.704520 3.465265 6.088614 5.609731 3.664377 2.347266 1.466294 0.886952 0.000000 3.304147 2.682857 3.780018 5.007824 5.349174 4.649685 3.134812 6.129371 6.408384 5.337950 6.240583 5.261513 7.085837 7.251777 5.695823 4.004618 1.569723 2.888931 2.302194 0.000000 3.387597 2.645098 3.580551 4.808827 5.240834 4.659565 3.374003 5.858831 6.287193 5.404189 5.915009 4.933803 6.822868 6.901496 5.350692 3.725370 1.573501 2.713586 2.308984 2.592692 0.000000 4.441827 3.655508 4.503744 5.789785 6.303799 5.736302 4.340855 6.753917 7.355064 6.467456 6.656451 5.541287 7.751861 7.589196 5.770169 4.404843 2.417076 3.145260 2.425839 1.220489 3.332716 0.000000 3.124238 3.034345 4.319812 5.348517 5.370965 4.424625 2.608421 6.605304 6.373543 4.891791 6.937572 6.123372 7.464027 7.984566 6.684509 4.849974 2.379445 3.928407 3.446013 1.218974 3.193601 2.152886 0.000000 3.928315 3.513566 4.647660 5.816809 6.051570 5.250597 3.568575 6.958513 7.080706 5.819653 7.097061 6.134282 7.887002 8.098898 6.544766 4.901087 2.419646 3.824196 3.276349 2.813964 1.216698 3.536970 3.092237 0.000000 3.934264 3.088427 3.612219 4.749690 5.335722 4.994773 4.143739 5.605734 6.319406 5.800405 5.540112 4.582267 6.555713 6.445088 4.926016 3.562743 2.379458 2.801777 2.652748 3.678967 1.221560 4.306524 4.365167 2.153836 0.000000 0.7772073 0.3436170 0.3092281 2 -837.549517734 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111 NEqPCM: Using equilibrium solvation (IEInf=0, Eps= 2.3741, EpsInf= 2.2383) Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. CalDSu exits because no D1Ps are significant. There are 78 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 75 vectors produced by pass 0 Test12= 2.82D-14 1.28D-09 XBig12= 1.13D+02 4.30D+00. AX will form 75 AO Fock derivatives at one time. 75 vectors produced by pass 1 Test12= 2.82D-14 1.28D-09 XBig12= 2.48D+01 1.08D+00. 75 vectors produced by pass 2 Test12= 2.82D-14 1.28D-09 XBig12= 6.10D-01 1.18D-01. 75 vectors produced by pass 3 Test12= 2.82D-14 1.28D-09 XBig12= 6.49D-03 1.17D-02. 75 vectors produced by pass 4 Test12= 2.82D-14 1.28D-09 XBig12= 6.60D-05 1.07D-03. 75 vectors produced by pass 5 Test12= 2.82D-14 1.28D-09 XBig12= 6.30D-07 8.79D-05. 75 vectors produced by pass 6 Test12= 2.82D-14 1.28D-09 XBig12= 5.33D-09 8.92D-06. 51 vectors produced by pass 7 Test12= 2.82D-14 1.28D-09 XBig12= 4.41D-11 7.04D-07. 4 vectors produced by pass 8 Test12= 2.82D-14 1.28D-09 XBig12= 3.48D-13 3.83D-08. 3 vectors produced by pass 9 Test12= 2.82D-14 1.28D-09 XBig12= 2.57D-15 4.00D-09. InvSVY: IOpt=1 It= 1 EMax= 8.88D-15 Solved reduced A of dimension 583 with 78 vectors. Isotropic polarizability for W= 0.000000 182.63 Bohr**3. End of Minotr F.D. properties file 721 does not exist. alpha 56 57 58 59 60 61 62 63 64 65 O O O O O V V V V V -0.390398 -0.383824 -0.381009 -0.361755 -0.340308 -0.036808 -0.013849 -0.008788 0.010662 0.031678 2.463011 2.352620 2.269631 1.196877 1.389868 1.486279 2.304365 2.481093 1.386807 0.154210 8.346057138609D+02 PT33823.600S Tue Jun 6 14:26:28 2023 -14.65948 -14.49873 -10.37391 -10.36877 -10.34496 -10.33930 -10.33099 -10.32460 -10.32370 -10.31879 -10.31569 -6.94459 -1.34609 -1.33962 -1.16917 -1.16662 -1.11186 -0.99158 -0.95401 -0.89545 -0.88454 -0.84444 -0.78185 -0.77761 -0.77024 -0.74435 -0.67993 -0.66571 -0.65616 -0.65023 -0.64599 -0.62797 -0.62589 -0.61094 -0.60853 -0.60269 -0.57667 -0.55567 -0.55406 -0.54003 -0.52393 -0.52036 -0.47721 -0.47039 -0.46581 -0.43306 -0.41528 -0.40904 -0.40626 -0.40229 -0.39040 -0.38382 -0.38101 -0.36175 -0.34031 -0.03681 -0.01385 -0.00879 0.01066 0.03168 0.03816 0.04182 0.04992 0.06136 0.06920 0.07336 0.08087 0.08670 0.09198 0.09366 0.10732 0.11587 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6D 0 6D+1 6D-1 6D+2 6D-2 22 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 23 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 24 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 25 O 1S 2S 2PX 2PY 2PZ 3S 3PX 3PY 3PZ 4S 4PX 4PY 4PZ 5S 5PX 5PY 5PZ 6D 0 6D+1 6D-1 6D+2 6D-2 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 33 34 35 36 37 38 39 40 41 42 43 44 45 46 47 48 49 50 51 52 53 54 55 56 57 58 59 60 61 62 63 64 65 66 67 68 69 70 71 72 73 74 75 76 77 78 79 80 81 82 83 84 85 86 87 88 89 90 91 92 93 94 95 96 97 98 99 100 101 102 103 104 105 106 107 108 109 110 111 112 113 114 115 116 117 118 119 120 121 122 123 124 125 126 127 128 129 130 131 132 133 134 135 136 137 138 139 140 141 142 143 144 145 146 147 148 149 150 151 152 153 154 155 156 157 158 159 160 161 162 163 164 165 166 167 168 169 170 171 172 173 174 175 176 177 178 179 180 181 182 183 184 185 186 187 188 189 190 191 192 193 194 195 196 197 198 199 200 201 202 203 204 205 206 207 208 209 210 211 212 213 214 215 216 217 218 219 220 221 222 223 224 225 226 227 228 229 230 231 232 233 234 235 236 237 238 239 240 241 242 243 244 245 246 247 248 249 250 251 252 253 254 255 256 257 258 259 260 261 262 263 264 265 266 267 268 269 270 271 272 273 274 275 276 277 278 279 280 281 282 283 284 285 286 287 288 289 290 291 292 293 294 295 296 297 298 299 300 301 302 303 304 305 306 307 308 309 310 311 312 313 314 315 316 317 318 319 320 321 322 323 324 325 326 327 328 329 330 331 332 333 334 335 336 337 338 339 340 341 342 343 344 345 346 347 348 349 350 351 352 353 354 355 356 357 358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 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|21 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|22 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|23 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|24 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|25 O 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2 1.10448 0.88462 0.23561 0.23814 0.15944 0.76154 0.53562 0.53134 0.41174 0.46652 0.24212 0.17910 0.33034 -0.01985 0.14656 0.05418 0.00867 0.00389 0.00512 0.01038 0.01919 0.02154 1.10436 0.88474 0.22651 0.23955 0.17416 0.74919 0.52843 0.53719 0.44377 0.43075 0.23159 0.23134 0.38937 -0.18078 0.13071 0.00555 -0.05441 0.00398 0.00657 0.00883 0.01597 0.01921 1.10445 0.88471 0.24274 0.21899 0.17100 0.76363 0.54881 0.50096 0.44747 0.38403 0.17446 0.01705 0.32430 0.44686 0.30446 0.26370 0.11715 0.00613 0.01221 0.01556 0.03220 0.03211 1.10435 0.88480 0.23266 0.23626 0.17257 0.75819 0.53183 0.53685 0.45268 0.38930 0.18319 0.21180 0.35965 -0.38287 0.12414 -0.18765 -0.09702 0.00467 0.00847 0.01161 0.02134 0.02618 1.10442 0.88466 0.24132 0.22920 0.16723 0.75806 0.53379 0.52417 0.42855 0.45396 0.21712 0.17518 0.34852 0.23697 0.03245 -0.07689 0.04052 0.00415 0.00730 0.00761 0.01810 0.02092 1.10442 0.88468 0.23879 0.23307 0.16600 0.75719 0.53217 0.52776 0.42765 0.44864 0.14225 0.25747 0.35523 0.16480 -0.05133 0.11908 0.01105 0.00384 0.01031 0.00417 0.02184 0.01765 0.27092 0.47909 0.00484 -0.06253 0.01406 0.00568 0.00534 1.10450 0.88460 0.23372 0.24330 0.15528 0.76570 0.53228 0.53911 0.40288 0.44933 0.21170 0.17108 0.32277 -0.88814 0.01930 -0.06519 0.04322 0.00412 0.00592 0.01013 0.01673 0.02284 0.27087 0.49062 0.02170 -0.02368 0.01084 0.00840 0.00556 0.27146 0.49012 0.00855 -0.04496 0.00433 0.01461 0.00559 1.10436 0.88468 0.23170 0.23875 0.17287 0.75171 0.52500 0.53149 0.44421 0.47593 0.24780 0.17275 0.36906 0.47385 0.09842 0.06046 -0.00178 0.00392 0.00492 0.00799 0.01611 0.02166 1.10452 0.88460 0.23017 0.24021 0.15979 0.76654 0.50822 0.54021 0.41203 0.46959 0.07657 0.22268 0.30159 -0.21233 0.02549 0.07250 0.02126 0.00518 0.01758 0.00547 0.03259 0.02409 0.27044 0.48831 0.00806 -0.06201 0.01194 0.00762 0.00487 0.27028 0.48683 0.00351 -0.04163 0.01275 0.00631 0.00584 0.27162 0.48610 0.00402 -0.06003 0.00315 0.01540 0.00486 1.09547 0.89567 0.28461 0.26433 0.23384 0.87037 0.63476 0.59747 0.54354 0.75942 0.40575 0.32727 0.48467 -0.27471 -0.17244 -0.07999 -0.05673 0.00305 0.00497 0.00525 0.01285 0.00739 1.13249 0.85450 0.16918 0.13178 0.15297 0.66065 0.39115 0.33912 0.35938 0.09587 0.02865 0.13950 0.04412 0.00733 0.01542 0.06096 -0.00385 0.03587 0.05562 0.01259 0.02631 0.02416 0.19646 0.41072 0.07353 -0.09672 0.04509 0.00336 0.00248 0.25700 0.56241 0.11473 0.02348 0.01099 0.00683 0.00119 1.09577 0.89572 0.24283 0.24828 0.25688 0.91603 0.56815 0.57687 0.59480 0.54860 0.35018 0.12581 0.33724 0.11312 0.03076 0.16163 0.09673 0.01740 0.00837 0.03727 0.03188 0.03585 1.09577 0.89573 0.25321 0.22155 0.27295 0.91735 0.58389 0.52782 0.62339 0.54043 0.19485 0.35849 0.28090 0.19733 0.13166 0.02659 0.19130 0.02768 0.04084 0.01466 0.02374 0.02468 1.08467 0.90855 0.32551 0.29041 0.33249 1.03012 0.68062 0.62721 0.69501 0.91396 0.51514 0.31605 0.48865 -0.22788 0.00643 -0.02372 0.00565 0.00274 0.00122 0.00611 0.00501 0.00462 1.08467 0.90855 0.31897 0.28769 0.34167 1.03141 0.66927 0.62145 0.71123 0.91090 0.49082 0.30736 0.51728 -0.21340 0.00243 -0.02797 0.00687 0.00264 0.00110 0.00498 0.00542 0.00571 1.08467 0.90854 0.26421 0.28658 0.39732 1.03131 0.57994 0.61165 0.81061 0.91625 0.25155 0.46030 0.59584 -0.26125 -0.00742 -0.01031 -0.00858 0.00273 0.00350 0.00045 0.00689 0.00654 1.08467 0.90855 0.34818 0.29365 0.30702 1.02908 0.72536 0.62383 0.65414 0.91762 0.49677 0.47882 0.34935 -0.22745 -0.01509 -0.00436 0.00803 0.00492 0.00644 0.00474 0.00168 0.00184 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 C C C C C C H C H H C C H H H N B H H N N O O O O -0.330277 -0.126580 -1.012994 0.416978 -0.357309 -0.376735 0.282616 0.814837 0.215697 0.250301 -0.835862 0.091487 0.270759 0.256112 0.274877 0.153191 0.266230 0.365068 0.023374 -0.290174 -0.444802 0.011396 0.010941 0.068661 0.002205 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 8 11 12 16 17 20 21 22 23 24 25 C C C C C C C C C N B N N O O O O -0.047660 -0.126580 -1.012994 0.416978 -0.141611 -0.126434 1.085596 -0.579749 0.366365 0.518259 0.289604 -0.290174 -0.444802 0.011396 0.010941 0.068661 0.002205 -0.00000 229.972 -18.229 207.211 -15.877 12.401 110.710 217.820 -24.907 223.604 -18.731 13.272 116.005 -926.5874 -23.5111 -0.0006 -0.0006 -0.0005 11.1511 18.6679 20.9951 38.8128 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -926.5640 18.6102 28.3105 50.8556 70.4568 136.8422 151.3781 155.2035 179.4291 263.4987 269.3380 305.9667 337.5563 424.2941 431.6136 473.6032 519.1734 540.6920 548.9850 580.8832 593.6112 642.4490 680.9948 729.9623 765.8861 787.6401 792.2752 811.6779 833.7078 850.5730 856.7068 885.6549 960.5092 969.5544 987.3953 1018.0237 1022.9745 1030.6065 1051.8386 1058.2040 1082.7833 1107.6322 1120.1084 1166.9792 1208.4421 1248.9614 1282.8434 1298.0520 1364.9749 1406.3836 1443.1779 1455.3278 1468.1818 1487.1436 1503.4342 1519.8581 1562.0331 1604.6398 1619.5006 1664.3741 1667.9426 1693.1056 2525.2536 3197.6539 3202.1353 3209.0687 3212.1185 3223.5234 3234.9661 1.1026 14.1338 8.4533 13.0124 7.7912 9.1762 7.2281 6.1451 4.3702 6.1843 6.1243 11.5499 13.5070 4.1253 4.5314 3.1828 7.7224 7.4303 4.2492 6.5243 9.8190 3.3594 7.2396 2.8373 5.4723 1.4147 4.3315 2.6625 5.2929 1.7166 2.2205 8.2027 6.1747 1.3904 1.4015 1.8210 1.8811 1.4216 1.3394 1.8629 2.0258 2.0202 1.9434 1.2917 1.3833 1.9811 1.6612 2.0202 3.0523 1.8468 4.3151 1.3964 2.0834 14.3787 14.1677 2.5655 3.7935 14.0053 12.7282 5.3953 7.4258 6.8837 1.0274 1.0886 1.0906 1.0930 1.0930 1.0968 1.0976 0.5577 0.0029 0.0040 0.0198 0.0228 0.1012 0.0976 0.0872 0.0829 0.2530 0.2618 0.6371 0.9068 0.4376 0.4974 0.4206 1.2264 1.2798 0.7545 1.2971 2.0385 0.8169 1.9781 0.8908 1.8913 0.5171 1.6019 1.0335 2.1676 0.7317 0.9602 3.7908 3.3564 0.7701 0.8051 1.1119 1.1598 0.8896 0.8731 1.2291 1.3994 1.4603 1.4366 1.0364 1.1902 1.8207 1.6107 2.0055 3.3506 2.1522 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