Gaussian 16 GINC-IRENE4321 PENASFRA cl_indole AS64L-G16RevC.02 5-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=300 215.83069999999998 0 1 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,25,26,12/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.4/rA:26nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHHHClCl/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s14;s14;/rC:1.5381,.3606,-.285;.7783,1.4447,-.4968;-.6648,-.2594,.0443;-1.8443,-.9355,.2889;-3.0429,-.2242,.1957;-3.0097,1.1309,-.1585;-1.8182,1.7961,-.42;-.6269,1.0862,-.326;-1.8494,-1.9852,.5618;-3.9465,1.6734,-.2342;-1.8212,2.8431,-.7005;.6743,-.7671,.0585;1.1557,2.4448,-.6562;2.9815,.0543,.3476;.8834,-2.0002,-.7345;.6268,-1.817,-1.7791;1.9299,-2.2932,-.6615;.2565,-2.7922,-.3271;-4.3546,-.8971,.5049;-4.6508,-.706,1.541;-5.1522,-.5219,-.1398;-4.2884,-1.9788,.3729;1.5098,-.9132,1.0792;2.4662,-.809,1.418;3.8408,1.4722,1.2126;4.1522,-1.058,-.5953; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=cl_indole.log nprocshared=128 mem=30GB chk=cl_indole.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 cl_indole Add virtual bond connecting atoms H24 and H23 Dist= 1.93D+00. Add virtual bond connecting atoms H23 and N12 Dist= 2.51D+00. Add virtual bond connecting atoms H24 and B14 Dist= 2.78D+00. The following ModRedundant input section has been read: B 14 24 F B 23 24 F B 12 23 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 R28 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 23 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 25 26 16 17 18 20 21 22 24 1.3407 1.4615 1.6054 1.4602 1.0807 1.3813 1.3962 1.4322 1.3969 1.0846 1.401 1.5064 1.3895 1.0851 1.39 1.0839 1.481 1.3271 1.4685 1.87 1.87 1.0912 1.0892 1.0891 1.0944 1.092 1.0917 1.02 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Frozen A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 1 24 24 25 12 12 12 16 16 17 5 5 5 20 20 21 12 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 24 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 23 15 23 23 24 25 26 25 26 26 16 17 18 17 18 18 20 21 22 21 22 22 24 23 109.0301 136.5543 106.953 109.1721 125.004 125.4849 122.8159 128.5421 108.5939 118.137 121.4881 120.368 119.28 120.3994 120.3039 122.0711 118.7323 119.1959 118.5361 120.5827 120.8784 107.0856 133.748 119.1352 106.0696 115.6656 83.8938 114.9531 129.4419 103.3742 94.8122 116.7938 118.5283 105.6548 103.7403 113.3647 109.8535 108.8898 108.8949 109.5949 110.1753 109.4087 110.611 111.1778 111.4042 107.535 107.6941 108.2609 146.5688 98.451 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 12 12 14 14 2 2 2 14 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 23 23 23 1 3 15 1 25 26 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 23 2 2 2 2 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 23 23 23 24 24 24 24 8 13 8 13 3 15 23 3 15 23 24 25 26 24 25 26 3 7 3 7 5 9 5 9 2 7 2 7 1 15 23 1 15 23 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 24 24 24 23 23 23 14 -0.9144 172.6954 -145.2744 28.3354 -0.4687 128.2509 -129.8208 154.7661 -76.5144 25.414 118.8547 8.619 -132.6597 -25.9847 -136.2204 82.5009 1.9945 179.8643 -171.5771 6.2927 -1.8373 179.1181 -179.0174 1.9381 -179.9317 1.83 -2.2584 179.5032 179.2217 50.0849 -85.4059 1.7219 -127.4149 97.0944 0.937 -177.5818 179.9926 1.4738 -0.0843 179.6296 178.4359 -1.8502 95.6718 -144.9273 -24.077 -82.8317 36.5691 157.4195 0.059 179.4653 -179.6537 -0.2474 -178.556 -0.8873 2.0395 179.7083 -64.67 55.357 174.5887 59.5462 179.5733 -61.195 -154.2658 -34.2387 84.9929 -31.6787 -137.4901 83.301 11.2332 130.7972 -109.6967 14.7262 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 8 out of a maximum of 156 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00256 0.00452 0.00681 0.00771 0.01526 0.01670 0.01868 0.01928 0.02115 0.02154 0.02192 0.02222 0.02251 0.02263 0.02394 0.03670 0.04268 0.05977 0.06087 0.06217 0.07113 0.07239 0.07266 0.07582 0.11386 0.12570 0.14576 0.15789 0.15937 0.15993 0.15995 0.16000 0.16000 0.16000 0.16006 0.16009 0.16190 0.16312 0.18603 0.20397 0.21493 0.22380 0.22515 0.23576 0.23789 0.24617 0.24997 0.29384 0.31726 0.34113 0.34307 0.34578 0.34614 0.34687 0.34929 0.35047 0.35381 0.35441 0.35518 0.35525 0.35912 0.39313 0.40781 0.42999 0.44858 0.46510 0.47084 0.48450 0.54460 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 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -2.40840700e-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 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.53268 2.77028 3.01262 2.75753 2.04231 2.60925 2.63699 2.71289 2.63981 2.04957 2.64760 2.84621 2.62542 2.05050 2.62666 2.04810 2.80440 2.50781 2.77514 3.44667 3.46866 2.06177 2.05665 2.05762 2.06805 2.06356 2.06297 1.92756 1.90415 2.37530 1.88358 1.90553 2.17924 2.19070 2.14525 2.24117 1.89562 2.06098 2.12077 2.10129 2.08148 2.10141 2.10001 2.13117 2.07207 2.07994 2.06833 2.10510 2.10972 1.87131 2.33224 2.07880 1.84626 2.02550 1.46139 1.98485 2.28411 1.80826 1.66265 2.01832 2.07217 1.83816 1.83461 1.97759 1.91408 1.90703 1.89565 1.91473 1.92310 1.90905 1.93012 1.94022 1.94436 1.87697 1.87986 1.88979 2.55130 1.72167 -0.00143 3.01299 -2.55016 0.46426 -0.03323 2.18551 -2.31559 2.68895 -1.37550 0.40659 2.17156 0.25543 -2.18420 -0.38178 -2.29791 1.54564 0.03681 3.13252 -2.97657 0.11914 -0.03028 3.12993 -3.11451 0.04570 3.13163 0.02804 -0.05738 3.12222 -3.13635 0.90380 -1.47088 0.05605 -2.18699 1.72151 0.01769 -3.09827 3.14088 0.02491 -0.00391 3.13423 3.11207 -0.03298 1.66998 -2.52951 -0.42007 -1.44571 0.63799 2.74743 0.00137 3.13444 -3.13676 -0.00368 -3.10416 -0.01272 0.04598 3.13741 -1.09387 1.00544 3.08677 1.05396 -3.12992 -1.04859 -2.65794 -0.55863 1.52269 -0.58877 -2.42963 1.42432 0.12237 2.18905 -2.00096 0.34915 -0.00002 -0.00104 0.00015 0.00015 -0.00000 -0.00003 0.00007 -0.00008 0.00002 0.00000 0.00003 0.00000 0.00003 -0.00000 -0.00001 -0.00000 0.00001 -0.00645 -0.01054 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00572 0.00018 0.00053 -0.00072 -0.00020 0.00011 0.00008 0.00006 0.00017 -0.00023 -0.00004 0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00007 -0.00003 0.00028 0.00009 -0.00067 -0.00023 0.00027 0.00019 0.00090 -0.00017 -0.00009 -0.00030 -0.00030 0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 0.00118 0.00004 -0.00006 0.00033 0.00024 -0.00011 -0.00012 -0.00023 0.00004 0.00003 -0.00008 -0.00008 -0.00018 0.00009 0.00001 -0.00009 0.00018 0.00005 -0.00005 0.00015 0.00004 0.00004 0.00001 0.00004 0.00001 -0.00013 -0.00004 -0.00011 -0.00003 0.00015 -0.00002 -0.00042 0.00014 -0.00003 -0.00043 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00005 -0.00001 0.00002 0.00013 0.00001 0.00009 -0.00002 -0.00031 -0.00031 -0.00031 -0.00004 -0.00004 -0.00004 0.00034 0.00034 0.00034 0.00008 0.00026 0.00003 0.00007 0.00014 -0.00009 0.00019 0.00000 0.00001 -0.00003 -0.00004 0.00001 -0.00001 -0.00000 -0.00002 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00001 0.00000 0.00003 -0.00000 0.00000 0.00030 0.00014 -0.00001 0.00002 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00001 0.00001 0.00000 0.00001 0.00003 -0.00003 -0.00003 0.00003 -0.00000 0.00000 0.00001 -0.00001 0.00002 -0.00001 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00001 0.00001 0.00000 -0.00005 0.00004 -0.00001 -0.00002 0.00006 0.00003 -0.00005 -0.00001 0.00001 0.00011 0.00013 -0.00005 -0.00005 -0.00017 -0.00004 -0.00004 -0.00003 0.00003 0.00004 0.00005 -0.00001 -0.00000 0.00002 -0.00000 0.00000 0.00000 -0.00014 0.00008 0.00002 0.00008 0.00002 0.00008 -0.00008 -0.00006 -0.00004 -0.00008 -0.00006 -0.00004 0.00016 0.00018 0.00015 0.00016 0.00018 0.00016 0.00005 -0.00011 -0.00001 -0.00018 0.00005 -0.00008 0.00005 -0.00007 -0.00010 0.00004 -0.00010 0.00004 0.00011 0.00011 0.00017 0.00011 0.00012 0.00017 -0.00009 -0.00006 0.00003 0.00006 0.00005 0.00002 0.00002 -0.00001 0.00001 -0.00000 0.00001 0.00004 0.00003 0.00004 0.00003 0.00004 0.00007 0.00007 0.00011 -0.00008 0.00010 -0.00008 -0.00010 -0.00012 -0.00010 -0.00010 -0.00012 -0.00010 -0.00016 -0.00018 -0.00017 -0.00014 -0.00018 -0.00014 -0.00020 -0.00010 -0.00034 0.00026 0.00001 0.00000 -0.00002 0.00007 -0.00002 0.00001 -0.00002 0.00001 0.00002 0.00000 -0.00002 0.00001 0.00002 -0.00000 0.00001 -0.00000 0.00003 0.00000 0.00000 -0.00026 -0.00019 0.00001 -0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00000 -0.00005 -0.00000 0.00006 0.00002 -0.00003 0.00001 0.00002 0.00000 -0.00002 -0.00001 0.00000 0.00000 -0.00001 0.00001 -0.00000 0.00000 -0.00002 0.00002 0.00001 0.00001 -0.00002 -0.00000 0.00002 -0.00002 0.00006 -0.00002 0.00002 -0.00009 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-0.00030 -0.00029 -0.00012 -0.00024 -0.00015 -0.00023 -0.00026 -0.00037 0.00026 2.53269 2.77029 3.01256 2.75756 2.04230 2.60925 2.63697 2.71288 2.63983 2.04958 2.64759 2.84623 2.62545 2.05050 2.62665 2.04810 2.80446 2.50781 2.77514 3.44672 3.46860 2.06176 2.05663 2.05761 2.06806 2.06356 2.06297 1.92756 1.90409 2.37530 1.88365 1.90556 2.17924 2.19068 2.14525 2.24120 1.89560 2.06097 2.12078 2.10128 2.08149 2.10141 2.10000 2.13116 2.07205 2.07997 2.06832 2.10512 2.10971 1.87131 2.33222 2.07882 1.84631 2.02546 1.46147 1.98479 2.28401 1.80836 1.66256 2.01831 2.07232 1.83819 1.83465 1.97748 1.91406 1.90704 1.89561 1.91475 1.92312 1.90907 1.93012 1.94022 1.94436 1.87696 1.87987 1.88978 2.55096 1.72192 -0.00143 3.01306 -2.55021 0.46428 -0.03330 2.18537 -2.31559 2.68890 -1.37561 0.40662 2.17173 0.25562 -2.18400 -0.38164 -2.29775 1.54581 0.03688 3.13241 -2.97657 0.11896 -0.03033 3.12991 -3.11460 0.04564 3.13148 0.02805 -0.05750 3.12226 -3.13620 0.90400 -1.47062 0.05617 -2.18682 1.72174 0.01774 -3.09825 3.14090 0.02492 -0.00391 3.13425 3.11209 -0.03294 1.67006 -2.52944 -0.41999 -1.44565 0.63804 2.74748 0.00132 3.13448 -3.13682 -0.00366 -3.10391 -0.01269 0.04613 3.13736 -1.09405 1.00527 3.08660 1.05376 -3.13010 -1.04878 -2.65825 -0.55893 1.52240 -0.58889 -2.42987 1.42417 0.12214 2.18879 -2.00133 0.34941 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.000695 0.000172 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -2.360711e-08 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 23 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 25 26 16 17 18 20 21 22 24 1.3402 1.466 1.5942 1.4592 1.0807 1.3808 1.3954 1.4356 1.3969 1.0846 1.401 1.5062 1.3893 1.0851 1.39 1.0838 1.484 1.3271 1.4685 1.8239 1.8355 1.091 1.0883 1.0888 1.0944 1.092 1.0917 1.02 -DE/DX = 0.0|-DE/DX = -0.001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0065|-DE/DX = -0.0105|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0057 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 1 24 24 25 12 12 12 16 16 17 5 5 5 20 20 21 12 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 24 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 23 15 23 23 24 25 26 25 26 26 16 17 18 17 18 18 20 21 22 21 22 22 24 23 109.0996 136.0946 107.9215 109.179 124.8613 125.5179 122.914 128.4095 108.6111 118.0852 121.5111 120.395 119.2603 120.4019 120.3215 122.107 118.7207 119.172 118.5064 120.6135 120.8782 107.2183 133.6276 119.1063 105.7828 116.0526 83.7315 113.7237 130.8696 103.6056 95.263 115.6414 118.7267 105.319 105.1156 113.3078 109.6687 109.2647 108.6128 109.706 110.1855 109.3808 110.5877 111.1662 111.4038 107.5422 107.7082 108.2767 146.1785 98.6441 -DE/DX = 0.0002|-DE/DX = 0.0005|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0003|-DE/DX = 0.0001|-DE/DX = -0.0007|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = 0.0009|-DE/DX = -0.0002|-DE/DX = -0.0001|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0008|-DE/DX = 0.0012 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 12 12 14 14 2 2 2 14 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 23 23 23 1 3 15 1 25 26 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 2 2 2 2 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 23 23 23 24 24 24 8 13 8 13 3 15 23 3 15 23 24 25 26 24 25 26 3 7 3 7 5 9 5 9 2 7 2 7 1 15 23 1 15 23 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 24 24 24 23 23 23 -0.0818 172.6316 -146.1133 26.6001 -1.9041 125.2206 -132.6736 154.0652 -78.8102 23.2957 124.4213 14.6352 -125.1456 -21.8746 -131.6606 88.5585 2.109 179.4802 -170.545 6.8263 -1.7351 179.3319 -178.4486 2.6184 179.4292 1.6067 -3.2878 178.8898 -179.6996 51.7837 -84.2755 3.2113 -125.3054 98.6354 1.0136 -177.5179 179.959 1.4275 -0.2241 179.578 178.3086 -1.8893 95.6827 -144.9302 -24.068 -82.8331 36.5539 157.4162 0.0782 179.5902 -179.7229 -0.211 -177.855 -0.7291 2.6343 179.7603 -62.6742 57.6076 176.8587 60.3872 -179.331 -60.08 -152.2888 -32.0071 87.244 -33.734 -139.2077 81.6073 7.0112 125.4235 -114.6467 -DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-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 = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = -0.0004|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = -0.0003|-DE/DX = -0.0003|-DE/DX = -0.0003|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0001|-DE/DX = 0.0003|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0001|-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 6 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 1 No pseudopotential on this center. 12 7 No pseudopotential on this center. 13 1 No pseudopotential on this center. 14 5 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 1 No pseudopotential on this center. 17 1 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 6 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 1 No pseudopotential on this center. 22 1 No pseudopotential on this center. 23 1 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 17 No pseudopotential on this center. 26 17 No pseudopotential on this center. 26 26 26 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.83069999999998 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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 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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 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|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|26 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10462 0.88440 0.23157 0.20612 0.18251 0.76297 0.53280 0.47507 0.45161 0.49498 0.21380 0.10928 0.35888 0.17970 0.02418 -0.06482 0.02165 0.00639 0.01091 0.01238 0.01556 0.02577 1.10442 0.88459 0.22441 0.24050 0.17298 0.75713 0.52508 0.52237 0.43693 0.46489 0.16022 0.21935 0.32586 -0.90406 0.15332 -0.00177 0.03524 0.00451 0.00983 0.00740 0.01891 0.01748 1.10443 0.88461 0.21007 0.23558 0.18912 0.75828 0.49092 0.53074 0.47410 0.40176 0.00608 0.16058 0.35227 0.26000 0.32980 0.20170 0.17561 0.00808 0.01533 0.01154 0.02954 0.02664 1.10436 0.88467 0.23504 0.22805 0.18010 0.75195 0.52890 0.51612 0.45430 0.45210 0.15172 0.27487 0.36350 0.17026 0.05004 0.20481 0.03731 0.00418 0.01180 0.00510 0.02013 0.01562 1.10447 0.88486 0.22715 0.23024 0.17050 0.76045 0.52607 0.52599 0.43495 0.40484 0.20960 0.21315 0.33802 -0.33549 -0.04497 -0.29036 -0.04315 0.00582 0.01208 0.01004 0.02269 0.02248 1.10440 0.88471 0.23321 0.22901 0.17624 0.75440 0.52448 0.51917 0.44579 0.46102 0.23654 0.18323 0.35174 0.19118 0.10138 0.01515 -0.00479 0.00519 0.00656 0.00841 0.01729 0.01962 1.10441 0.88470 0.23622 0.22881 0.17327 0.75560 0.53367 0.51844 0.43952 0.44767 0.13602 0.24706 0.34677 0.19112 -0.09969 0.15629 0.04194 0.00402 0.01190 0.00530 0.02099 0.01657 1.10436 0.88472 0.23305 0.23015 0.17865 0.75789 0.52716 0.52448 0.45913 0.39906 0.18237 0.20734 0.35930 -0.33705 -0.07829 -0.10743 0.02079 0.00601 0.01369 0.00981 0.02826 0.01820 0.27104 0.48837 0.05086 -0.01640 0.00429 0.01440 0.00676 0.27220 0.49098 0.03174 -0.03709 0.01197 0.00686 0.00580 0.27107 0.49333 0.02257 -0.03297 0.00424 0.01423 0.00644 1.09548 0.89587 0.24708 0.25046 0.28047 0.86129 0.58054 0.58810 0.63983 0.73293 0.38295 0.36518 0.52274 -0.43176 -0.08331 -0.14404 -0.10907 0.00468 0.00762 0.00644 0.00915 0.00981 0.26905 0.48661 0.01410 -0.07895 0.00593 0.01362 0.00591 1.13286 0.85527 0.16433 0.12053 0.12321 0.63990 0.42144 0.35281 0.35231 0.29671 0.15796 0.14584 0.13469 0.13483 0.14121 0.07752 0.09618 0.02584 0.04273 0.03884 0.03735 0.04135 1.10438 0.88487 0.23420 0.18940 0.21219 0.74063 0.54705 0.46749 0.50812 0.49531 0.34439 0.18323 0.28755 0.11999 0.02153 0.00599 0.00990 0.01566 0.00447 0.01515 0.01182 0.01146 0.27104 0.47432 0.01331 -0.03102 0.00527 0.00355 0.01260 0.27095 0.46635 0.04031 0.04612 0.01415 0.00466 0.00437 0.27240 0.47683 0.04169 0.02264 0.00813 0.00852 0.00521 1.10424 0.88503 0.20986 0.21816 0.21926 0.73193 0.51070 0.51792 0.52221 0.48857 0.23395 0.31578 0.35267 0.16034 0.00888 0.01503 0.02161 0.01031 0.01086 0.00316 0.01216 0.00755 0.26875 0.48104 0.02315 -0.00209 0.00543 0.00526 0.01212 0.27053 0.48076 0.05391 0.00769 0.00935 0.00560 0.00783 0.27105 0.48392 0.05408 -0.00499 0.00451 0.01308 0.00521 0.19103 0.42454 0.12498 -0.09342 0.03401 0.00527 0.01467 0.25032 0.57315 0.17023 -0.02306 0.00672 0.00261 0.00435 0.77752 1.18744 0.89425 1.08884 0.98978 1.04873 -0.05786 -0.07713 -0.05986 -0.06547 1.54225 1.54528 1.54333 0.42830 0.42269 0.42637 0.38066 0.34965 0.36885 1.02249 0.92762 0.99442 0.51420 0.36969 0.47921 0.00164 0.00213 0.00529 0.00299 0.00386 0.77752 1.18744 0.89433 1.08873 0.98801 1.05350 -0.06581 -0.05746 -0.08223 -0.06808 1.54422 1.54320 1.54344 0.42463 0.42657 0.42616 0.36076 0.37069 0.36769 0.95886 0.99511 0.99080 0.42082 0.48776 0.46232 0.00167 0.00475 0.00288 0.00205 0.00422 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C C C H H H N H B C H H H C H H H H H Cl Cl -0.240325 0.620407 -0.856783 -0.644928 0.610565 -0.463916 -0.400606 0.378346 0.180677 0.217554 0.221085 0.287549 0.283728 -0.533713 -0.414796 0.250925 0.153074 0.164583 -0.560179 0.206326 0.164328 0.173158 0.298924 0.015676 -0.057135 -0.054524 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 55 56 57 58 59 60 61 62 63 64 O O O O O V V V V V -0.385032 -0.371472 -0.370159 -0.333329 -0.311368 0.001841 0.028988 0.036078 0.046481 0.050611 2.184326 1.913630 2.120789 1.476857 1.309775 1.295807 1.167311 0.165227 0.174053 0.200776 1.384222461603D+03 -8.3697 -2.1769 -0.8877 8.6936 -119.1220 -88.5566 -102.0708 -2.6861 -3.5466 -4.0129 -15.8722 14.6932 1.1790 -2.6861 -3.5466 -4.0129 -337.2882 -19.4095 -16.1680 -67.1656 -10.8110 -8.9866 -58.2732 -12.1862 -14.8421 -3.0131 -5211.5109 -869.4610 -391.4440 -69.5233 -92.8517 -56.1082 -78.1989 -61.8721 -57.4656 -969.6383 -913.0307 -223.6141 -58.5938 -23.6593 -21.6895 0 -1388.2905341 6.701E-9 0.00248 -11.8005883,10.9240441,0.8765442,-1.997024,-2.6367811,-2.983514 C01 [X(C10H12B1Cl2N1)] -3.2928779 -0.8564429 -0.3492652 0.000015829 -0.000013475 0.000006141 0.000003836 0.000007498 0.000012808 0.000000161 -0.000000534 0.000009253 0.000011274 -0.000001004 0.000002208 -0.000002518 0.000010509 0.000000662 -0.000008863 -0.000005767 0.000006596 0.000008469 0.000005458 -0.000001671 -0.000012217 -0.000014959 -0.000011530 -0.000001413 -0.000001411 -0.000001777 -0.000000620 -0.000001273 0.000005485 0.000002243 -0.000000303 0.000002776 0.003886746 -0.000752623 0.004531725 -0.000000836 -0.000002491 0.000000115 -0.003780369 -0.007482961 0.007972047 0.000002209 -0.000010125 -0.000017415 -0.000003682 0.000002210 0.000000350 -0.000006772 0.000002058 -0.000005009 0.000000310 0.000001377 0.000000450 -0.000001712 -0.000001620 0.000001869 -0.000000047 0.000000064 0.000002217 -0.000000970 0.000000396 0.000001999 0.000000145 0.000001067 0.000000797 -0.009235881 0.000340871 -0.006201558 0.009118630 0.007904908 -0.006324465 0.000004078 0.000003094 -0.000001550 0.000001969 0.000009036 0.000007475 215.83069999999998 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,25,26,12/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.4/rA:26nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHHHClCl/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s14;s14;/rC:1.5483,.3479,-.2673;.79,1.4272,-.5045;-.6594,-.2667,.0541;-1.8401,-.9347,.3117;-3.0363,-.2215,.2034;-2.9981,1.1257,-.1795;-1.8046,1.7822,-.4526;-.6156,1.0709,-.3411;-1.8482,-1.9782,.6074;-3.933,1.6694,-.2676;-1.8037,2.8234,-.7534;.6796,-.7841,.069;1.17,2.4264,-.6634;2.9841,.0698,.3672;.8562,-2.0076,-.7521;.6121,-1.7897,-1.793;1.8891,-2.3426,-.6798;.1968,-2.7834,-.3661;-4.3501,-.8831,.5268;-4.6453,-.6687,1.5586;-5.1463,-.5187,-.1258;-4.2876,-1.9675,.4178;1.5337,-.9543,1.0704;2.5026,-.8782,1.38;3.7122,1.452,1.3085;4.2173,-.8674,-.6177; Gaussian 16 GINC-IRENE4321 PENASFRA cl_indole AS64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECPFreq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 215.83069999999998 AuxInfo=1/0/N:19,15,6,7,4,2,5,8,3,1,14,25,26,12/E:(12,13)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,9.3,10.3,11.4,14.4/rA:26nC3C3C3C3C3C3C3C3HHHN4HB4CHHHCHHHHHClCl/rB:s1;;s3;s4;s5;s6;s2s3s7;s4;s6;s7;s1s3;s2;s1;s12;s15;s15;s15;s5;s19;s19;s19;s12;s14;s14;s14;/rC:1.5483,.3479,-.2673;.79,1.4272,-.5045;-.6594,-.2667,.0541;-1.8401,-.9347,.3117;-3.0363,-.2215,.2034;-2.9981,1.1257,-.1795;-1.8046,1.7822,-.4526;-.6156,1.0709,-.3411;-1.8482,-1.9782,.6074;-3.933,1.6694,-.2676;-1.8037,2.8234,-.7534;.6796,-.7841,.069;1.17,2.4264,-.6634;2.9841,.0698,.3672;.8562,-2.0076,-.7521;.6121,-1.7897,-1.793;1.8891,-2.3426,-.6798;.1968,-2.7834,-.3661;-4.3501,-.8831,.5268;-4.6453,-.6687,1.5586;-5.1463,-.5187,-.1258;-4.2876,-1.9675,.4178;1.5337,-.9543,1.0704;2.5026,-.8782,1.38;3.7122,1.452,1.3085;4.2173,-.8674,-.6177; cl_indole 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 R28 1 1 1 2 2 3 3 3 4 4 5 5 6 6 7 7 12 12 14 14 14 15 15 15 19 19 19 23 2 12 14 8 13 4 8 12 5 9 6 19 7 10 8 11 15 23 24 25 26 16 17 18 20 21 22 24 1.3402 1.466 1.5942 1.4592 1.0807 1.3808 1.3954 1.4356 1.3969 1.0846 1.401 1.5062 1.3893 1.0851 1.39 1.0838 1.484 1.3271 1.4685 1.8239 1.8355 1.091 1.0883 1.0888 1.0944 1.092 1.0917 1.02 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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|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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 2 2 12 1 1 8 4 4 8 3 3 5 4 4 6 5 5 7 6 6 8 2 2 3 1 1 1 3 3 15 1 1 1 24 24 25 12 12 12 16 16 17 5 5 5 20 20 21 12 14 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 7 7 7 8 8 8 12 12 12 12 12 12 14 14 14 14 14 14 15 15 15 15 15 15 19 19 19 19 19 19 23 24 12 14 14 8 13 13 8 12 12 5 9 9 6 19 19 7 10 10 8 11 11 3 7 7 3 15 23 15 23 23 24 25 26 25 26 26 16 17 18 17 18 18 20 21 22 21 22 22 24 23 109.0996 136.0946 107.9215 109.179 124.8613 125.5179 122.914 128.4095 108.6111 118.0852 121.5111 120.395 119.2603 120.4019 120.3215 122.107 118.7207 119.172 118.5064 120.6135 120.8782 107.2183 133.6276 119.1063 105.7828 116.0526 83.7315 113.7237 130.8696 103.6056 95.263 115.6414 118.7267 105.319 105.1156 113.3078 109.6687 109.2647 108.6128 109.706 110.1855 109.3808 110.5877 111.1662 111.4038 107.5422 107.7082 108.2767 146.1785 98.6441 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 12 12 14 14 2 2 2 14 14 14 2 2 2 12 12 12 1 1 13 13 8 8 12 12 4 4 12 12 4 4 4 8 8 8 3 3 9 9 4 4 19 19 4 4 4 6 6 6 5 5 10 10 6 6 11 11 1 1 1 3 3 3 23 23 23 1 3 15 1 25 26 12 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 5 5 5 5 5 5 6 6 6 6 7 7 7 7 12 12 12 12 12 12 12 12 12 12 12 12 14 14 14 23 2 2 2 2 12 12 12 12 12 12 14 14 14 14 14 14 8 8 8 8 4 4 4 4 8 8 8 8 12 12 12 12 12 12 5 5 5 5 6 6 6 6 19 19 19 19 19 19 7 7 7 7 8 8 8 8 15 15 15 15 15 15 15 15 15 23 23 23 24 24 24 24 8 13 8 13 3 15 23 3 15 23 24 25 26 24 25 26 3 7 3 7 5 9 5 9 2 7 2 7 1 15 23 1 15 23 6 19 6 19 7 10 7 10 20 21 22 20 21 22 8 11 8 11 2 3 2 3 16 17 18 16 17 18 16 17 18 24 24 24 23 23 23 14 -0.0818 172.6316 -146.1133 26.6001 -1.9041 125.2206 -132.6736 154.0652 -78.8102 23.2957 124.4213 14.6352 -125.1456 -21.8746 -131.6606 88.5585 2.109 179.4802 -170.545 6.8263 -1.7351 179.3319 -178.4486 2.6184 179.4292 1.6067 -3.2878 178.8898 -179.6996 51.7837 -84.2755 3.2113 -125.3054 98.6354 1.0136 -177.5179 179.959 1.4275 -0.2241 179.578 178.3086 -1.8893 95.6827 -144.9302 -24.068 -82.8331 36.5539 157.4162 0.0782 179.5902 -179.7229 -0.211 -177.855 -0.7291 2.6343 179.7603 -62.6742 57.6076 176.8587 60.3872 -179.331 -60.08 -152.2888 -32.0071 87.244 -33.734 -139.2077 81.6073 7.0112 125.4235 -114.6467 20.005 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. 0.00008 0.00226 0.00282 0.00530 0.01016 0.01509 0.01672 0.01736 0.01824 0.01974 0.02127 0.02175 0.02215 0.02552 0.02678 0.02955 0.03311 0.03808 0.04782 0.04800 0.04980 0.05620 0.05846 0.06565 0.07759 0.08114 0.09939 0.10905 0.11306 0.11686 0.11794 0.12201 0.12500 0.13109 0.14534 0.14668 0.15836 0.17004 0.17380 0.17809 0.18514 0.18638 0.19332 0.19766 0.20021 0.20404 0.23389 0.23854 0.27501 0.30491 0.32178 0.32745 0.33692 0.34235 0.34354 0.34675 0.34798 0.35160 0.35662 0.35934 0.36239 0.36306 0.37264 0.38890 0.42475 0.45259 0.48406 0.51622 0.55623 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 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 Angle between quadratic step and forces= 80.20 degrees. 1 2 3 1 0.00101045 0.00000170 0.00000000 0.00000001 0.00000165 0.00000002 0.00000002 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 2.53268 2.77028 3.01262 2.75753 2.04231 2.60925 2.63699 2.71289 2.63981 2.04957 2.64760 2.84621 2.62542 2.05050 2.62666 2.04810 2.80440 2.50781 2.77514 3.44667 3.46866 2.06177 2.05665 2.05762 2.06805 2.06356 2.06297 1.92756 1.90415 2.37530 1.88358 1.90553 2.17924 2.19070 2.14525 2.24117 1.89562 2.06098 2.12077 2.10129 2.08148 2.10141 2.10001 2.13117 2.07207 2.07994 2.06833 2.10510 2.10972 1.87131 2.33224 2.07880 1.84626 2.02550 1.46139 1.98485 2.28411 1.80826 1.66265 2.01832 2.07217 1.83816 1.83461 1.97759 1.91408 1.90703 1.89565 1.91473 1.92310 1.90905 1.93012 1.94022 1.94436 1.87697 1.87986 1.88979 2.55130 1.72167 -0.00143 3.01299 -2.55016 0.46426 -0.03323 2.18551 -2.31559 2.68895 -1.37550 0.40659 2.17156 0.25543 -2.18420 -0.38178 -2.29791 1.54564 0.03681 3.13252 -2.97657 0.11914 -0.03028 3.12993 -3.11451 0.04570 3.13163 0.02804 -0.05738 3.12222 -3.13635 0.90380 -1.47088 0.05605 -2.18699 1.72151 0.01769 -3.09827 3.14088 0.02491 -0.00391 3.13423 3.11207 -0.03298 1.66998 -2.52951 -0.42007 -1.44571 0.63799 2.74743 0.00137 3.13444 -3.13676 -0.00368 -3.10416 -0.01272 0.04598 3.13741 -1.09387 1.00544 3.08677 1.05396 -3.12992 -1.04859 -2.65794 -0.55863 1.52269 -0.58877 -2.42963 1.42432 0.12237 2.18905 -2.00096 0.34915 -0.00002 -0.00104 0.00015 0.00015 -0.00000 -0.00003 0.00007 -0.00008 0.00002 0.00000 0.00003 0.00000 0.00003 -0.00000 -0.00001 -0.00000 0.00001 -0.00645 -0.01054 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00000 0.00000 -0.00000 0.00572 0.00018 0.00053 -0.00072 -0.00020 0.00011 0.00008 0.00006 0.00017 -0.00023 -0.00004 0.00002 0.00002 0.00001 -0.00000 -0.00001 0.00002 -0.00001 -0.00001 -0.00002 0.00001 0.00001 -0.00004 0.00007 -0.00003 0.00028 0.00009 -0.00067 -0.00023 0.00027 0.00019 0.00090 -0.00017 -0.00009 -0.00030 -0.00030 0.00005 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00079 0.00118 0.00004 -0.00006 0.00033 0.00024 -0.00011 -0.00012 -0.00023 0.00004 0.00003 -0.00008 -0.00008 -0.00018 0.00009 0.00001 -0.00009 0.00018 0.00005 -0.00005 0.00015 0.00004 0.00004 0.00001 0.00004 0.00001 -0.00013 -0.00004 -0.00011 -0.00003 0.00015 -0.00002 -0.00042 0.00014 -0.00003 -0.00043 -0.00001 -0.00002 0.00002 0.00001 -0.00002 0.00001 -0.00001 0.00001 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00002 0.00005 -0.00001 0.00002 0.00013 0.00001 0.00009 -0.00002 -0.00031 -0.00031 -0.00031 -0.00004 -0.00004 -0.00004 0.00034 0.00034 0.00034 0.00008 0.00026 0.00003 0.00007 0.00014 -0.00009 0.00019 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00004 -0.00001 0.00001 -0.00005 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00004 0.00000 0.00000 0.00004 -0.00010 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00005 -0.00004 0.00011 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00009 -0.00010 -0.00000 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00007 0.00028 -0.00007 -0.00030 0.00018 -0.00028 -0.00007 0.00017 0.00017 0.00004 -0.00005 -0.00005 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00003 -0.00004 0.00002 -0.00003 0.00005 -0.00002 -0.00088 0.00072 0.00002 0.00009 -0.00007 -0.00000 -0.00011 -0.00021 0.00012 -0.00009 -0.00019 0.00015 0.00020 0.00018 0.00013 0.00015 0.00013 0.00008 0.00008 -0.00017 0.00001 -0.00024 -0.00001 -0.00002 -0.00006 -0.00006 -0.00019 0.00002 -0.00015 0.00006 0.00020 0.00031 0.00052 0.00016 0.00026 0.00048 -0.00002 -0.00012 -0.00001 -0.00011 0.00004 0.00007 0.00014 0.00017 0.00372 0.00367 0.00363 0.00362 0.00357 0.00352 -0.00003 0.00003 -0.00006 -0.00000 0.00028 -0.00000 0.00022 -0.00006 -0.00047 -0.00048 -0.00046 -0.00053 -0.00053 -0.00051 -0.00087 -0.00087 -0.00085 0.00008 -0.00018 0.00007 -0.00026 -0.00040 -0.00036 0.00008 0.00001 -0.00002 -0.00000 0.00004 -0.00001 0.00001 -0.00005 0.00000 -0.00000 -0.00000 0.00001 0.00001 0.00000 0.00000 0.00001 -0.00000 0.00004 0.00000 0.00000 0.00004 -0.00010 -0.00001 -0.00002 0.00000 -0.00001 0.00002 -0.00002 0.00000 -0.00005 -0.00004 0.00011 0.00002 0.00000 -0.00001 0.00001 0.00001 -0.00001 -0.00002 0.00000 0.00001 0.00001 0.00009 -0.00010 -0.00000 -0.00002 0.00003 -0.00002 0.00003 -0.00001 -0.00001 -0.00001 0.00002 0.00004 -0.00007 0.00028 -0.00007 -0.00030 0.00018 -0.00028 -0.00007 0.00017 0.00017 0.00004 -0.00005 -0.00005 -0.00001 -0.00001 0.00003 0.00002 0.00003 0.00003 -0.00004 0.00002 -0.00003 0.00005 -0.00002 -0.00088 0.00072 0.00002 0.00009 -0.00007 -0.00000 -0.00011 -0.00021 0.00012 -0.00009 -0.00019 0.00015 0.00020 0.00018 0.00013 0.00015 0.00013 0.00008 0.00008 -0.00017 0.00001 -0.00024 -0.00001 -0.00002 -0.00006 -0.00006 -0.00019 0.00002 -0.00015 0.00006 0.00020 0.00031 0.00052 0.00016 0.00026 0.00048 -0.00002 -0.00012 -0.00001 -0.00011 0.00004 0.00007 0.00014 0.00017 0.00372 0.00367 0.00363 0.00362 0.00357 0.00352 -0.00003 0.00003 -0.00006 -0.00000 0.00028 -0.00000 0.00022 -0.00006 -0.00047 -0.00048 -0.00046 -0.00053 -0.00053 -0.00051 -0.00087 -0.00087 -0.00085 0.00008 -0.00018 0.00007 -0.00026 -0.00040 -0.00036 0.00008 2.53269 2.77026 3.01262 2.75758 2.04230 2.60926 2.63694 2.71289 2.63981 2.04957 2.64761 2.84623 2.62542 2.05051 2.62667 2.04810 2.80444 2.50781 2.77514 3.44671 3.46856 2.06176 2.05663 2.05762 2.06805 2.06358 2.06295 1.92756 1.90410 2.37526 1.88370 1.90555 2.17924 2.19069 2.14526 2.24118 1.89561 2.06096 2.12077 2.10130 2.08149 2.10150 2.09991 2.13117 2.07204 2.07997 2.06831 2.10513 2.10971 1.87130 2.33223 2.07881 1.84630 2.02543 1.46167 1.98478 2.28380 1.80844 1.66237 2.01825 2.07234 1.83833 1.83466 1.97754 1.91403 1.90702 1.89564 1.91476 1.92312 1.90908 1.93015 1.94017 1.94439 1.87693 1.87991 1.88976 2.55042 1.72239 -0.00141 3.01308 -2.55023 0.46426 -0.03334 2.18530 -2.31547 2.68886 -1.37569 0.40673 2.17176 0.25561 -2.18407 -0.38163 -2.29778 1.54572 0.03689 3.13235 -2.97656 0.11890 -0.03030 3.12992 -3.11458 0.04564 3.13144 0.02807 -0.05753 3.12228 -3.13615 0.90410 -1.47036 0.05621 -2.18673 1.72199 0.01768 -3.09839 3.14087 0.02480 -0.00387 3.13429 3.11221 -0.03281 1.67370 -2.52584 -0.41644 -1.44209 0.64155 2.75095 0.00134 3.13447 -3.13682 -0.00368 -3.10388 -0.01273 0.04620 3.13735 -1.09435 1.00497 3.08631 1.05343 -3.13045 -1.04911 -2.65881 -0.55950 1.52184 -0.58869 -2.42982 1.42439 0.12211 2.18865 -2.00132 0.34923 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000031 0.000006 0.006652 0.001010 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.473876e-08 0.000000 1.340236 0.000000 2.314052 2.298279 0.000000 3.668924 3.627913 1.380758 0.000000 4.643709 4.226060 2.382020 1.396928 0.000000 4.613284 3.813940 2.731857 2.414039 1.401050 0.000000 3.651443 2.619205 2.401297 2.822573 2.441774 1.389313 0.000000 2.282661 1.459223 1.395435 2.438781 2.797562 2.388612 1.389969 0.000000 4.208465 4.448869 2.155982 1.084588 2.158909 3.402292 3.907149 3.422763 0.000000 5.638332 4.735099 3.816890 3.390786 2.145093 1.085080 2.139443 3.371753 4.291523 0.000000 4.195239 2.956054 3.392704 3.906307 3.421453 2.153698 1.083808 2.157064 4.990894 2.470187 0.000000 1.465968 2.287153 1.435598 2.535833 3.760701 4.151519 3.609615 2.299315 2.846974 5.235424 4.456182 0.000000 2.149436 1.080742 3.333811 4.616061 5.045339 4.393088 3.050804 2.264890 5.488535 5.173999 3.001407 3.329287 0.000000 1.594209 2.723332 3.672419 4.927978 6.029699 6.099266 5.151279 3.802873 5.253851 7.127990 5.635674 2.475652 3.147420 0.000000 2.502470 3.444359 2.444903 3.090743 4.388044 5.000113 4.640237 3.436862 3.026980 6.057365 5.514839 1.484024 4.445940 3.177532 0.000000 2.788060 3.469901 2.710649 3.342744 4.444776 4.912896 4.516105 3.434808 3.442406 5.911891 5.310108 2.117223 4.400254 3.708145 1.091040 0.000000 2.743215 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contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111 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 81 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 78 vectors produced by pass 0 Test12= 2.52D-14 1.23D-09 XBig12= 1.16D+02 5.50D+00. AX will form 78 AO Fock derivatives at one time. 78 vectors produced by pass 1 Test12= 2.52D-14 1.23D-09 XBig12= 1.01D+01 2.85D-01. 78 vectors produced by pass 2 Test12= 2.52D-14 1.23D-09 XBig12= 2.89D-01 1.14D-01. 78 vectors produced by pass 3 Test12= 2.52D-14 1.23D-09 XBig12= 3.59D-03 8.15D-03. 78 vectors produced by pass 4 Test12= 2.52D-14 1.23D-09 XBig12= 3.79D-05 5.75D-04. 78 vectors produced by pass 5 Test12= 2.52D-14 1.23D-09 XBig12= 3.75D-07 6.24D-05. 78 vectors produced by pass 6 Test12= 2.52D-14 1.23D-09 XBig12= 3.18D-09 4.75D-06. 35 vectors produced by pass 7 Test12= 2.52D-14 1.23D-09 XBig12= 2.16D-11 4.63D-07. 3 vectors produced by pass 8 Test12= 2.52D-14 1.23D-09 XBig12= 1.43D-13 4.30D-08. 2 vectors produced by pass 9 Test12= 2.52D-14 1.23D-09 XBig12= 9.32D-16 2.57D-09. InvSVY: IOpt=1 It= 1 EMax= 5.33D-15 Solved reduced A of dimension 586 with 81 vectors. Isotropic polarizability for W= 0.000000 196.16 Bohr**3. 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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 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 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 H 1S 2S 3S 4S 5PX 5PY 5PZ 12 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 13 H 1S 2S 3S 4S 5PX 5PY 5PZ 14 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 15 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 16 H 1S 2S 3S 4S 5PX 5PY 5PZ 17 H 1S 2S 3S 4S 5PX 5PY 5PZ 18 H 1S 2S 3S 4S 5PX 5PY 5PZ 19 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 20 H 1S 2S 3S 4S 5PX 5PY 5PZ 21 H 1S 2S 3S 4S 5PX 5PY 5PZ 22 H 1S 2S 3S 4S 5PX 5PY 5PZ 23 H 1S 2S 3S 4S 5PX 5PY 5PZ 24 H 1S 2S 3S 4S 5PX 5PY 5PZ 25 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-2 26 Cl 1S 2S 3S 4S 5S 6S 7S 7PX 7PY 7PZ 8PX 8PY 8PZ 9PX 9PY 9PZ 10PX 10PY 10PZ 11PX 11PY 11PZ 12PX 12PY 12PZ 13D 0 13D+1 13D-1 13D+2 13D-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 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 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|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 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 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|13 H 1S|2S|3S|4S|5PX|5PY|5PZ|14 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|15 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|16 H 1S|2S|3S|4S|5PX|5PY|5PZ|17 H 1S|2S|3S|4S|5PX|5PY|5PZ|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 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|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|21 H 1S|2S|3S|4S|5PX|5PY|5PZ|22 H 1S|2S|3S|4S|5PX|5PY|5PZ|23 H 1S|2S|3S|4S|5PX|5PY|5PZ|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2|26 Cl 1S|2S|3S|4S|5S|6S|7S|7PX|7PY|7PZ|8PX|8PY|8PZ|9PX|9PY|9PZ|10PX|10PY|10PZ|11PX|11PY|11PZ|12PX|12PY|12PZ|13D 0|13D+1|13D-1|13D+2|13D-2 1.10462 0.88440 0.23157 0.20612 0.18251 0.76297 0.53280 0.47507 0.45161 0.49498 0.21380 0.10928 0.35888 0.17970 0.02418 -0.06482 0.02165 0.00639 0.01091 0.01238 0.01556 0.02577 1.10442 0.88459 0.22441 0.24050 0.17298 0.75713 0.52508 0.52237 0.43693 0.46489 0.16022 0.21935 0.32586 -0.90406 0.15332 -0.00177 0.03524 0.00451 0.00983 0.00740 0.01891 0.01748 1.10443 0.88461 0.21007 0.23558 0.18912 0.75828 0.49092 0.53074 0.47410 0.40176 0.00608 0.16058 0.35227 0.26000 0.32980 0.20170 0.17561 0.00808 0.01533 0.01154 0.02954 0.02664 1.10436 0.88467 0.23504 0.22805 0.18010 0.75195 0.52890 0.51612 0.45430 0.45210 0.15172 0.27487 0.36350 0.17026 0.05004 0.20481 0.03731 0.00418 0.01180 0.00510 0.02013 0.01562 1.10447 0.88486 0.22715 0.23024 0.17050 0.76045 0.52607 0.52599 0.43495 0.40484 0.20960 0.21315 0.33802 -0.33549 -0.04497 -0.29036 -0.04315 0.00582 0.01208 0.01004 0.02269 0.02248 1.10440 0.88471 0.23321 0.22901 0.17624 0.75440 0.52448 0.51917 0.44579 0.46102 0.23654 0.18323 0.35174 0.19118 0.10138 0.01515 -0.00479 0.00519 0.00656 0.00841 0.01729 0.01962 1.10441 0.88470 0.23622 0.22881 0.17327 0.75560 0.53367 0.51844 0.43952 0.44767 0.13602 0.24706 0.34677 0.19112 -0.09969 0.15629 0.04194 0.00402 0.01190 0.00530 0.02099 0.01657 1.10436 0.88472 0.23305 0.23015 0.17865 0.75789 0.52716 0.52448 0.45913 0.39906 0.18237 0.20734 0.35930 -0.33705 -0.07829 -0.10743 0.02079 0.00601 0.01369 0.00981 0.02826 0.01820 0.27104 0.48837 0.05086 -0.01640 0.00429 0.01440 0.00676 0.27220 0.49098 0.03174 -0.03709 0.01197 0.00686 0.00580 0.27107 0.49333 0.02257 -0.03297 0.00424 0.01423 0.00644 1.09548 0.89587 0.24708 0.25046 0.28047 0.86129 0.58054 0.58810 0.63983 0.73293 0.38295 0.36518 0.52274 -0.43176 -0.08331 -0.14404 -0.10907 0.00468 0.00762 0.00644 0.00915 0.00981 0.26905 0.48661 0.01410 -0.07895 0.00593 0.01362 0.00591 1.13286 0.85527 0.16433 0.12053 0.12321 0.63990 0.42144 0.35281 0.35231 0.29671 0.15796 0.14584 0.13469 0.13483 0.14121 0.07752 0.09618 0.02584 0.04273 0.03884 0.03735 0.04135 1.10438 0.88487 0.23420 0.18940 0.21219 0.74063 0.54705 0.46749 0.50812 0.49531 0.34439 0.18323 0.28755 0.11999 0.02153 0.00599 0.00990 0.01566 0.00447 0.01515 0.01182 0.01146 0.27104 0.47432 0.01331 -0.03102 0.00527 0.00355 0.01260 0.27095 0.46635 0.04031 0.04612 0.01415 0.00466 0.00437 0.27240 0.47683 0.04169 0.02264 0.00813 0.00852 0.00521 1.10424 0.88503 0.20986 0.21816 0.21926 0.73193 0.51070 0.51792 0.52221 0.48857 0.23395 0.31578 0.35267 0.16034 0.00888 0.01503 0.02161 0.01031 0.01086 0.00316 0.01216 0.00755 0.26875 0.48104 0.02315 -0.00209 0.00543 0.00526 0.01212 0.27053 0.48076 0.05391 0.00769 0.00935 0.00560 0.00783 0.27105 0.48392 0.05408 -0.00499 0.00451 0.01308 0.00521 0.19103 0.42454 0.12498 -0.09342 0.03401 0.00527 0.01467 0.25032 0.57315 0.17023 -0.02306 0.00672 0.00261 0.00435 0.77752 1.18744 0.89425 1.08884 0.98978 1.04873 -0.05786 -0.07713 -0.05986 -0.06547 1.54225 1.54528 1.54333 0.42830 0.42269 0.42637 0.38066 0.34965 0.36885 1.02249 0.92762 0.99442 0.51420 0.36969 0.47921 0.00164 0.00213 0.00529 0.00299 0.00386 0.77752 1.18744 0.89433 1.08873 0.98801 1.05350 -0.06581 -0.05746 -0.08223 -0.06808 1.54422 1.54320 1.54344 0.42463 0.42657 0.42616 0.36076 0.37069 0.36769 0.95886 0.99511 0.99080 0.42082 0.48776 0.46232 0.00167 0.00475 0.00288 0.00205 0.00422 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 C C C C C C C C H H H N H B C H H H C H H H H H Cl Cl -0.240325 0.620408 -0.856783 -0.644928 0.610565 -0.463916 -0.400606 0.378346 0.180677 0.217554 0.221085 0.287549 0.283728 -0.533714 -0.414796 0.250925 0.153074 0.164583 -0.560179 0.206326 0.164328 0.173158 0.298924 0.015676 -0.057135 -0.054524 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 7 8 12 14 15 19 25 26 C C C C C C C C N B C C Cl Cl -0.240325 0.904135 -0.856783 -0.464251 0.610565 -0.246363 -0.179521 0.378346 0.586473 -0.518038 0.153787 -0.016366 -0.057135 -0.054524 -0.00000 276.606 -3.860 184.655 -1.836 -3.652 127.214 226.352 -4.683 190.030 -2.713 -7.774 135.415 -1495.2229 0.0004 0.0018 0.0027 1.6032 11.8402 22.8801 31.0756 57.3453 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -1495.2227 30.3325 56.8121 61.9691 101.8188 152.2507 172.3392 189.3146 214.9360 223.5866 271.9408 304.5165 319.5287 355.7152 381.3717 442.5952 474.3900 531.3128 584.7688 606.6436 636.7230 663.0590 737.6153 748.9388 764.5014 785.3737 837.8862 844.6692 885.9160 902.2428 915.4464 929.6812 961.2529 993.8658 1023.4690 1052.5479 1065.7309 1088.2722 1107.6928 1156.4757 1165.9890 1169.7372 1208.1692 1242.9149 1269.1611 1302.9442 1317.2804 1367.9223 1406.4731 1419.2082 1463.7528 1473.7537 1490.0328 1498.2511 1502.5180 1508.1645 1540.5817 1628.7893 1661.1811 1692.9885 1705.7427 1778.2679 3046.8691 3073.4133 3114.7819 3137.2424 3166.7816 3185.3665 3187.4202 3198.6964 3211.0595 3249.5560 1.1181 1.0468 6.6220 6.2374 5.1516 3.4095 4.0726 12.1017 1.4678 3.4436 2.4907 3.5824 4.9485 5.1330 3.5765 3.2642 4.3634 4.1221 5.0654 3.4903 4.7028 5.4403 3.3458 4.8431 3.6483 3.7127 3.4092 1.3839 2.7461 1.4550 1.5549 1.6901 2.5029 1.3463 1.4202 1.2611 1.5637 3.1211 3.9518 1.5166 1.5080 1.7152 1.4743 2.1518 2.6979 3.8492 1.6381 3.5218 1.2809 1.2707 1.3987 1.3601 1.0572 1.1484 1.0502 1.3574 3.1710 1.6611 3.1266 5.9148 3.3973 1.1003 1.0380 1.0332 1.0992 1.1033 1.1055 1.1059 1.0893 1.0924 1.0955 1.0975 1.4728 0.0006 0.0126 0.0141 0.0315 0.0466 0.0713 0.2555 0.0400 0.1014 0.1085 0.1957 0.2977 0.3827 0.3065 0.3767 0.5786 0.6856 1.0206 0.7568 1.1233 1.4092 1.0725 1.6005 1.2563 1.3493 1.4102 0.5818 1.2699 0.6978 0.7678 0.8607 1.3626 0.7835 0.8765 0.8232 1.0464 2.1779 2.8568 1.1951 1.2079 1.3828 1.2679 1.9585 2.5604 3.8501 1.6747 3.8828 1.4929 1.5079 1.7656 1.7405 1.3829 1.5189 1.3969 1.8191 4.4342 2.5965 5.0834 9.9884 5.8238 2.0500 5.6775 5.7502 6.2834 6.3977 6.5321 6.6115 6.5204 6.5852 6.6550 6.8284 6714.4417 0.3737 0.3184 0.4030 1.6949 2.2977 0.1387 6.9694 1.0595 1.6611 3.8535 3.7832 2.4144 1.1304 0.3427 12.2548 13.1258 6.6418 17.4038 21.4091 38.9545 30.7552 152.5386 11.5329 84.7112 9.9362 20.3884 23.4743 119.4238 56.4113 28.7992 149.4975 85.2116 1.3887 20.2969 95.1973 14.1567 8.5321 70.4318 17.8155 36.5202 5.4367 4.8993 15.7903 4.5328 23.3555 3.8504 0.8784 12.1912 1.0018 2.7937 3.8127 9.6097 8.9332 20.3140 40.0120 27.3548 82.8279 45.2925 146.9048 118.0471 483.4275 32.7401 21.6163 15.9022 16.1986 8.7686 1.3584 11.6916 6.0692 11.2458 1.9202 -0.02 -0.03 0.02 -0.00 0.00 0.00 0.02 -0.01 -0.01 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 0.00 -0.00 0.00 -0.00 -0.01 -0.00 0.00 -0.00 -0.01 0.00 0.00 -0.03 0.01 -0.03 -0.00 0.01 0.01 0.01 0.05 -0.05 -0.00 0.01 0.01 0.01 -0.03 -0.01 -0.01 -0.01 0.01 0.00 -0.01 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 -0.00 0.00 0.81 -0.02 0.43 -0.17 -0.24 0.24 -0.00 -0.01 0.00 -0.00 0.00 0.01 -0.00 0.00 0.01 -0.00 0.00 0.01 0.00 0.00 0.01 -0.00 -0.00 0.01 0.00 -0.01 0.00 -0.00 -0.00 0.00 -0.00 -0.00 0.01 -0.00 -0.00 0.01 0.00 -0.00 0.01 -0.00 -0.01 0.00 -0.00 -0.00 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