Gaussian 16 GINC-IRENE4163 PENASFRA me_indenoPy_ts1_scan ES64L-G16RevC.02 16-Jan-2023 Gaussian 16 7-Dec-2021 ES64L-G16RevC.02 RwB97XD GenECP Scan # opt=modredundant freq wb97xd/genecp scrf=(solvent=toluene,pcm) nosymm pop=(regular,orbitals=20,nbo) optcyc=300 scfcyc=300 guess=tcheck 192.96749999999997 0 1 AuxInfo=1/0/N:23,27,5,17,6,16,4,15,10,1,14,3,2,13,22,21/E:(1,2)/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,15.4/rA:32nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHNB4CHHHCHHHHH/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s23;s23;s22;s27;s27;s27;s22;s21;/rC:.6989,.6518,-.4341;1.9313,.6701,.2473;2.4482,1.7738,.9511;1.6212,2.9048,.8882;.401,2.916,.2128;-.0843,1.7892,-.454;1.9397,3.812,1.3909;-.1918,3.8255,.2085;-1.0391,1.8129,-.9675;.4383,-.7015,-1.0586;.3198,-.6408,-2.1445;-.4652,-1.1702,-.6572;2.5117,-.6366,.064;1.6735,-1.4779,-.6855;4.1205,-2.3334,.2454;2.0787,-2.7629,-.9497;3.3286,-3.197,-.4667;5.0942,-2.5966,.6336;1.456,-3.4404,-1.5232;3.6782,-4.2025,-.6552;3.6964,-1.0764,.4976;3.8173,1.7019,1.8406;3.5046,.8291,3.202;4.4122,.689,3.8038;2.7832,1.3642,3.8342;3.0756,-.1694,3.0313;4.4173,3.1701,2.209;3.7463,3.7366,2.8712;5.3722,3.0826,2.7427;4.6009,3.798,1.3269;4.6969,1.1093,1.1609;4.2822,-.3633,.9755; /ccc/products/gaussian-16-C.02/system/default/g16/g16 Output=me_indenoPy_ts1_scan.log nprocshared=128 mem=30GB chk=me_indenoPy_ts1_scan.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=-58,116=-2/1,2,3 4/5=101/1 5/5=2,7=300,38=6,53=13/2 6/28=1,40=1,96=20/1,7 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(2) 2/9=110,15=1/2 99//99 2/9=110,15=1/2 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,70=2205,71=1,72=13,74=-58,82=7/1,2,3 4/5=5,16=3,69=1/1 5/5=2,7=300,38=5,53=13/2 7/30=1/1,2,3,16 1/6=300,18=20,19=15,26=3/3(-5) 2/9=110,15=1/2 6/19=2,28=1,40=1,96=20/1,7 99/9=1/99 me_indenoPy_ts1_scan The following ModRedundant input section has been read: B 31 32 S 15 -0.055 Berny optimization. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 22 23 23 23 27 27 27 31 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 32 23 27 31 24 25 26 28 29 30 32 1.4083 1.3812 1.5131 1.4073 1.4415 1.4025 1.6342 1.3947 1.085 1.3963 1.0857 1.0843 1.094 1.0942 1.5059 1.4043 1.336 1.373 1.3711 1.0808 1.3504 1.4085 1.0843 1.0812 1.0393 1.6471 1.6283 1.2597 1.098 1.0983 1.1 1.0998 1.0974 1.0983 1.5411 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|Scan A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 3 23 23 27 22 22 22 24 24 25 22 22 22 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 32 32 23 27 31 27 31 31 24 25 26 25 26 26 28 29 30 29 30 30 119.5057 111.2249 129.2691 124.9992 106.2013 128.7995 113.1665 123.053 123.6309 122.9614 118.7126 118.3251 121.9282 119.1016 118.9697 117.4222 121.613 120.9647 112.2517 111.9546 102.5697 107.367 111.3122 111.442 111.753 127.8905 120.3503 108.2362 132.6042 119.1568 123.6089 120.1254 116.2657 118.9675 121.1338 119.8983 119.7714 119.3119 120.9153 121.6193 115.0371 123.2017 108.3081 113.0925 108.177 111.1477 109.2237 106.7937 111.3271 110.0133 115.2662 106.8289 106.953 105.9877 112.079 111.028 113.2939 106.2046 106.9237 106.8965 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 19 3 3 3 27 27 27 31 31 31 3 3 3 23 23 23 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 17 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 27 31 23 27 31 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 32 15 32 17 19 17 19 16 20 16 20 13 32 13 32 15 20 15 20 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 0.99 -178.915 -178.8464 1.2486 0.1581 -179.9548 179.9611 -0.1518 -120.453 118.7063 -0.8779 59.7309 -61.1098 179.306 -1.539 174.1576 178.3439 -5.9594 -1.1628 177.9136 178.937 -1.9866 1.0446 -179.2944 -174.6233 5.0377 -72.1942 164.151 46.0785 103.0532 -20.6016 -138.6742 -0.033 179.6931 -179.6952 0.0309 -0.6101 179.502 179.6634 -0.2244 0.1449 -179.2355 120.373 -59.0074 -119.7959 60.8237 0.6161 -179.9062 -178.5393 0.9385 -179.6346 -3.8334 -0.6287 175.1725 178.9649 -0.8115 -0.3612 179.8623 -179.2018 0.3765 0.8428 -179.5788 -0.2703 -175.7231 179.7711 4.3183 -0.5121 179.9165 179.2672 -0.3042 175.9816 -65.7905 53.9485 -59.2018 59.0261 178.7651 58.3771 176.605 -63.656 65.5058 -175.9019 -55.6022 -56.5728 62.0195 -177.6808 -175.6182 -57.0259 63.2738 estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|estimate D2E/DX2|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 6 out of a maximum of 192 on scan point 16 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) 0.00029 0.00042 0.00116 0.00130 0.00294 0.00441 0.00690 0.01029 0.01321 0.01423 0.01522 0.01538 0.01879 0.02112 0.02123 0.02138 0.02179 0.02204 0.02233 0.02307 0.02353 0.02550 0.02696 0.02874 0.03051 0.03297 0.04018 0.04502 0.04714 0.05092 0.07154 0.08523 0.08879 0.09245 0.10442 0.10899 0.11736 0.13408 0.14320 0.14944 0.15371 0.15687 0.15863 0.15982 0.16012 0.16030 0.16058 0.16545 0.17435 0.20459 0.21840 0.22224 0.22361 0.22819 0.23295 0.24413 0.24832 0.26117 0.27485 0.29281 0.31277 0.33651 0.33738 0.33810 0.33983 0.34247 0.34272 0.34348 0.34557 0.34978 0.35347 0.35485 0.35495 0.35571 0.35872 0.35962 0.38449 0.39895 0.42018 0.42825 0.43089 0.45531 0.46153 0.46907 0.48595 0.49654 0.53154 0.56509 0.69134 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 -5.30173392e-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 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.64161 2.61891 2.86177 2.63694 2.76208 2.64405 2.98679 2.63819 2.05290 2.63380 2.05013 2.05007 2.06850 2.06863 2.85089 2.64900 2.50991 2.60908 2.62806 2.05239 2.52696 2.63847 2.05037 2.04688 5.00540 2.96569 2.96899 7.15564 2.06532 2.08223 2.06486 2.07202 2.06497 2.07490 1.35324 2.09022 1.92482 2.26814 2.15399 1.88869 2.24046 2.01946 2.11303 2.15050 2.12279 2.09132 2.06905 2.11761 2.08091 2.08467 2.06220 2.11744 2.10354 1.95263 1.94917 1.79114 1.87078 1.94987 1.95179 1.90592 2.19064 2.18655 1.91409 2.30643 2.06264 2.09751 2.15914 2.02652 2.05023 2.12532 2.10763 2.08721 2.08745 2.10851 2.02052 2.67414 1.57971 2.07209 2.06593 2.38450 2.13977 1.30645 1.19352 1.97905 1.85089 1.98385 1.86374 1.91598 1.86124 1.94027 2.00025 1.87917 1.90865 1.84228 1.88546 0.00323 -3.12857 -3.13640 0.01499 0.00571 -3.13903 -3.13829 0.00016 -2.10313 2.08300 -0.01035 1.04069 -1.05636 3.13347 -0.01368 3.10767 3.11605 -0.04579 -0.01386 3.11503 3.13816 -0.01613 0.01565 -3.13271 -3.10521 0.02961 -1.47321 1.77690 0.24423 1.64658 -1.38649 -2.91917 -0.00760 3.13518 3.14068 0.00027 -0.00359 3.14113 3.13682 -0.00165 0.00165 -3.13080 2.09634 -1.03611 -2.08989 1.06085 0.00716 3.14106 -3.12177 0.01213 -3.13980 -0.20694 -0.01290 2.91997 3.12958 -0.00948 -0.00225 -3.14130 -3.13284 0.00305 0.00453 3.14043 0.00433 -3.04375 -3.14132 0.09379 -0.00531 -3.14113 3.13378 -0.00205 2.75382 -1.48978 0.54937 -0.50114 1.53845 -2.70559 0.39308 2.43267 -1.81136 0.80666 2.98190 -1.20327 -2.22195 -0.04671 2.05131 3.11781 -0.99014 1.10789 0.00024 -0.00017 0.00017 0.00065 -0.00079 0.00017 0.00137 -0.00002 0.00000 -0.00019 -0.00000 -0.00000 -0.00000 0.00000 -0.00012 -0.00036 -0.00158 0.00005 0.00011 0.00000 -0.00005 0.00017 -0.00000 -0.00000 -0.00131 -0.00000 -0.00000 0.00123 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.02229 0.00004 0.00013 -0.00017 0.00026 -0.00048 0.00023 -0.00074 0.00247 -0.00173 0.00045 -0.00023 -0.00022 0.00008 -0.00004 -0.00004 -0.00008 0.00004 0.00004 0.00004 0.00003 -0.00011 -0.00001 0.00006 0.00000 0.00075 -0.00117 0.00042 -0.00029 0.00046 -0.00017 0.00016 -0.00031 0.00016 -0.00013 0.00007 0.00007 -0.00008 0.00004 0.00004 0.00028 -0.00147 0.00118 0.00000 0.00007 0.00111 -0.00011 -0.00024 -0.00042 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00005 -0.00008 -0.00005 -0.00008 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00000 0.00005 0.00003 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0.00023 0.00004 0.00005 0.00001 0.00002 -0.00003 -0.00002 -0.00001 -0.00000 -0.00001 -0.00010 0.00001 -0.00008 0.00001 0.00000 -0.00000 -0.00001 0.00014 0.00017 0.00012 0.00012 0.00015 0.00010 -0.00001 0.00001 -0.00004 0.00015 0.00011 0.00015 0.00018 0.00013 0.00018 0.00030 0.00026 0.00030 2.64161 2.61891 2.86177 2.63694 2.76208 2.64404 2.98680 2.63820 2.05290 2.63380 2.05013 2.05007 2.06850 2.06863 2.85089 2.64900 2.50991 2.60908 2.62806 2.05239 2.52696 2.63848 2.05037 2.04688 5.00545 2.96570 2.96898 7.15530 2.06532 2.08223 2.06486 2.07202 2.06497 2.07490 1.35324 2.09023 1.92482 2.26814 2.15399 1.88869 2.24046 2.01946 2.11299 2.15055 2.12279 2.09132 2.06905 2.11761 2.08090 2.08468 2.06219 2.11744 2.10355 1.95263 1.94917 1.79114 1.87078 1.94988 1.95178 1.90592 2.19065 2.18654 1.91409 2.30643 2.06264 2.09751 2.15914 2.02653 2.05024 2.12531 2.10763 2.08721 2.08745 2.10851 2.02053 2.67415 1.57971 2.07203 2.06594 2.38465 2.13982 1.30644 1.19346 1.97909 1.85086 1.98382 1.86376 1.91599 1.86122 1.94022 2.00025 1.87921 1.90865 1.84228 1.88547 0.00322 -3.12859 -3.13641 0.01497 0.00570 -3.13903 -3.13829 0.00016 -2.10313 2.08301 -0.01034 1.04069 -1.05636 3.13347 -0.01366 3.10770 3.11608 -0.04575 -0.01383 3.11510 3.13818 -0.01608 0.01563 -3.13272 -3.10524 0.02959 -1.47344 1.77669 0.24402 1.64636 -1.38670 -2.91937 -0.00759 3.13518 3.14068 0.00027 -0.00358 3.14113 3.13683 -0.00165 0.00165 -3.13083 2.09635 -1.03613 -2.08988 1.06082 0.00714 3.14107 -3.12182 0.01211 -3.13981 -0.20674 -0.01287 2.92020 3.12962 -0.00943 -0.00224 -3.14128 -3.13287 0.00303 0.00453 3.14043 0.00432 -3.04385 -3.14131 0.09371 -0.00529 -3.14113 3.13378 -0.00206 2.75396 -1.48961 0.54949 -0.50102 1.53860 -2.70549 0.39307 2.43269 -1.81140 0.80682 2.98200 -1.20311 -2.22177 -0.04658 2.05149 3.11812 -0.98988 1.10819 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.000791 0.000161 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.327936e-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 R28 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 22 23 23 23 27 27 27 31 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 32 23 27 31 24 25 26 28 29 30 32 1.3979 1.3859 1.5144 1.3954 1.4616 1.3992 1.5805 1.3961 1.0863 1.3937 1.0849 1.0849 1.0946 1.0947 1.5086 1.4018 1.3282 1.3807 1.3907 1.0861 1.3372 1.3962 1.085 1.0832 2.6487 1.5694 1.5711 3.7866 1.0929 1.1019 1.0927 1.0965 1.0927 1.098 0.7161 -DE/DX = 0.0002|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = 0.0007|-DE/DX = -0.0008|-DE/DX = 0.0002|-DE/DX = 0.0014|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0004|-DE/DX = -0.0016|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = 0.0002|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = -0.0013|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0012|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0223 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 3 23 23 27 22 22 22 24 24 25 22 22 22 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 32 32 23 27 31 27 31 31 24 25 26 25 26 26 28 29 30 29 30 30 119.7609 110.2839 129.9551 123.4143 108.2139 128.369 115.7066 121.0678 123.2148 121.6269 119.824 118.5479 121.3299 119.2271 119.4429 118.1551 121.3206 120.524 111.8776 111.6791 102.625 107.1877 111.7194 111.8293 109.201 125.5147 125.2799 109.6693 132.1484 118.1804 120.1786 123.7098 116.1112 117.4698 121.7719 120.7582 119.5884 119.6021 120.8087 115.7673 153.2171 90.5108 118.7219 118.3693 136.6219 122.5996 74.8539 68.3837 113.391 106.0479 113.666 106.7844 109.7776 106.6412 111.1691 114.6059 107.6684 109.3576 105.5548 108.0291 -DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0002|-DE/DX = 0.0003|-DE/DX = -0.0005|-DE/DX = 0.0002|-DE/DX = -0.0007|-DE/DX = 0.0025|-DE/DX = -0.0017|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = -0.0002|-DE/DX = 0.0001|-DE/DX = 0.0|-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 = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0008|-DE/DX = -0.0012|-DE/DX = 0.0004|-DE/DX = -0.0003|-DE/DX = 0.0005|-DE/DX = -0.0002|-DE/DX = 0.0002|-DE/DX = -0.0003|-DE/DX = 0.0002|-DE/DX = -0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0003|-DE/DX = -0.0015|-DE/DX = 0.0012|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = 0.0011|-DE/DX = -0.0001|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 19 3 3 3 27 27 27 31 31 31 3 3 3 23 23 23 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 17 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 27 31 23 27 31 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 32 15 32 17 19 17 19 16 20 16 20 13 32 13 32 15 20 15 20 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 0.185 -179.2537 -179.7023 0.859 0.3271 -179.8531 -179.8108 0.0089 -120.5005 119.3474 -0.5931 59.6272 -60.525 179.5346 -0.7837 178.0563 178.5363 -2.6237 -0.7941 178.4783 179.8035 -0.9241 0.8968 -179.491 -177.9156 1.6966 -84.4087 101.8091 13.9931 94.342 -79.4402 -167.2561 -0.4353 179.6325 179.9477 0.0156 -0.2055 179.9732 179.7265 -0.0947 0.0945 -179.3818 120.1116 -59.3646 -119.7417 60.782 0.4103 179.9697 -178.8643 0.6952 -179.8973 -11.8566 -0.739 167.3017 179.3118 -0.543 -0.1287 -179.9834 -179.4986 0.175 0.2598 179.9334 0.2483 -174.3938 -179.9843 5.3736 -0.304 -179.9735 179.5523 -0.1172 157.782 -85.3581 31.4766 -28.7133 88.1466 -155.0187 22.522 139.3818 -103.7835 46.2184 170.85 -68.942 -127.3081 -2.6765 117.5315 178.6376 -56.7308 -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 = 0.0|-DE/DX = 0.0|-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 = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0|-DE/DX = 0.0001|-DE/DX = -0.0001|-DE/DX = 0.0|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = -0.0001|-DE/DX = 0.0003|-DE/DX = 0.0003|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 = 0.0|-DE/DX = 0.0002|-DE/DX = 0.0001|-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 = -0.0001|-DE/DX = 0.0001|-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 = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0005|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = 0.0001|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0006|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0005|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = -0.0001|-DE/DX = 0.0006|-DE/DX = 0.0006 15 (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 1 No pseudopotential on this center. 9 1 No pseudopotential on this center. 10 6 No pseudopotential on this center. 11 1 No pseudopotential on this center. 12 1 No pseudopotential on this center. 13 6 No pseudopotential on this center. 14 6 No pseudopotential on this center. 15 6 No pseudopotential on this center. 16 6 No pseudopotential on this center. 17 6 No pseudopotential on this center. 18 1 No pseudopotential on this center. 19 1 No pseudopotential on this center. 20 1 No pseudopotential on this center. 21 7 No pseudopotential on this center. 22 5 No pseudopotential on this center. 23 6 No pseudopotential on this center. 24 1 No pseudopotential on this center. 25 1 No pseudopotential on this center. 26 1 No pseudopotential on this center. 27 6 No pseudopotential on this center. 28 1 No pseudopotential on this center. 29 1 No pseudopotential on this center. 30 1 No pseudopotential on this center. 31 1 No pseudopotential on this center. 32 1 No pseudopotential on this center. 32 32 32 1.00e+00 60 F 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.96749999999997 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0.01234 0.00462 0.00790 1.10429 0.88497 0.21319 0.20824 0.21889 0.74181 0.52064 0.51495 0.52771 0.36757 0.24644 0.21576 0.31780 0.35518 0.00044 -0.04148 0.06653 0.01463 0.00713 0.01039 0.01157 0.01432 0.26814 0.47622 0.00738 0.00435 0.00478 0.00498 0.01316 0.26805 0.47632 0.00594 0.00078 0.01016 0.00734 0.00543 1.10448 0.88460 0.22047 0.21891 0.19405 0.76739 0.49790 0.51809 0.47101 0.38494 0.04190 0.23331 0.24831 0.28006 0.13526 0.52501 0.17292 0.01499 0.02183 0.01215 0.02370 0.03125 1.10439 0.88471 0.21428 0.22701 0.19730 0.75740 0.50596 0.51478 0.47799 0.43524 0.27900 0.23317 0.31243 -0.51543 -0.08735 0.35785 0.00547 0.01082 0.01059 0.01268 0.01612 0.02081 1.10451 0.88462 0.22251 0.21386 0.19390 0.76160 0.51263 0.48700 0.46541 0.45890 0.25876 0.14841 0.27071 -0.34889 0.03256 -0.08285 0.06726 0.01209 0.01016 0.01787 0.02402 0.02106 1.10445 0.88464 0.22326 0.22167 0.19091 0.75835 0.51416 0.50817 0.46205 0.46823 0.18789 0.23156 0.29640 -0.63970 0.03883 0.07410 0.06322 0.00655 0.01111 0.01133 0.01510 0.01638 1.10438 0.88471 0.22352 0.21976 0.19782 0.75195 0.51247 0.50589 0.47680 0.46353 0.21078 0.28661 0.29619 0.23548 0.05950 0.06600 0.00749 0.00889 0.01068 0.00763 0.01268 0.01525 0.27401 0.48925 0.03813 -0.04538 0.01311 0.00388 0.00612 0.27131 0.49463 0.02262 -0.05778 0.00675 0.00865 0.00920 0.27143 0.49189 0.01924 -0.04589 0.00662 0.01217 0.00595 1.09560 0.89550 0.25529 0.26295 0.25185 0.88375 0.57773 0.59130 0.56976 0.78631 0.31234 0.35468 0.44732 -0.16190 -0.15225 -0.12669 -0.09951 0.00501 0.00738 0.00604 0.01122 0.00605 1.13291 0.85371 0.18981 0.09166 0.16810 0.66760 0.39983 0.20468 0.35586 0.37585 0.05788 0.04719 0.06389 0.21941 0.04956 -0.03507 0.07338 0.02522 0.03373 0.01846 0.02168 0.01926 1.10422 0.88490 0.21355 0.21209 0.22512 0.72717 0.50369 0.50555 0.53475 0.50001 0.36090 0.35351 0.36097 0.14722 0.01310 -0.00292 -0.02294 0.00449 0.00523 0.00696 0.00520 0.00931 0.26918 0.47900 0.05862 0.01773 0.01164 0.00565 0.00678 0.26244 0.48614 0.05302 -0.01397 0.00604 0.00847 0.01036 0.26897 0.47828 0.05257 -0.01199 0.00784 0.01002 0.00612 1.10421 0.88493 0.22245 0.21400 0.21484 0.72480 0.52499 0.51165 0.50910 0.51090 0.35280 0.36059 0.37129 0.13450 -0.00230 -0.00956 0.00358 0.00448 0.00876 0.00557 0.00712 0.00467 0.26610 0.48157 0.05800 -0.00938 0.00640 0.01187 0.00608 0.27019 0.48201 0.05847 0.01600 0.01026 0.00513 0.00824 0.26364 0.47590 0.03981 -0.01900 0.00672 0.00726 0.01067 0.26809 0.52717 0.16115 0.04648 0.00965 0.00014 0.00098 0.26544 0.46397 0.33427 -0.07754 0.01024 0.00028 0.00111 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C H H H C H H C C C C C H H H N B C H H H C H H H H H -0.010158 0.121315 0.278562 -0.246175 -0.302595 -0.154902 0.235316 0.222543 0.216595 -0.520985 0.220982 0.225983 -1.002525 0.024783 0.263892 0.351357 -0.558017 0.220886 0.244616 0.238593 0.220280 -0.034585 -0.652068 0.151393 0.187499 0.188182 -0.663386 0.179355 0.149697 0.214996 -0.013658 0.002229 -0.00000 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] alpha 52 53 54 55 56 57 58 59 60 61 O O O O O V V V V V -0.377352 -0.360277 -0.350271 -0.321059 -0.299689 0.012122 0.034551 0.039182 0.044879 0.050098 1.451383 1.219508 1.848547 1.178403 1.234466 1.376860 1.195064 0.119588 0.118979 0.145360 6.199461677990D+02 -1.6275 -1.6148 -1.8991 2.9771 -99.1977 -87.4196 -96.4425 -7.1806 -1.2683 6.4988 -4.8444 6.9336 -2.0892 -7.1806 -1.2683 6.4988 -655.0320 -120.8953 -155.9058 -198.7332 -67.7860 -55.5170 -220.3533 -36.1936 -47.9645 12.1676 -4630.1895 -2074.9959 -1305.5140 -203.6418 -605.0390 -124.4009 -366.6209 -615.1559 -443.0626 -1059.3123 -1014.3698 -546.4668 -142.4638 -212.2168 8.6057 0 -622.6725739,-622.6725019,-622.6722648,-622.6718609,-622.6712039,-622.6702964,-622.6691085,-622.6676189,-622.6658237,-622.6637572,-622.6615459,-622.6596188,-622.6614325,-622.6740378,-622.6771533,-622.6768437 2.941e-09,5.112e-09,4.599e-09,6.983e-09,4.845e-09,7.500e-09,8.245e-09,6.850e-09,8.608e-09,9.977e-09,5.151e-09,6.445e-09,7.112e-09,4.631e-09,4.790e-09,6.156e-09 C01 [X(C14H16B1N1)] 0.000003646 0.000000984 0.000003285 0.000001440 -0.000001130 -0.000000511 -0.000004326 0.000002625 0.000006150 0.000000245 -0.000004679 0.000000483 -0.000003232 0.000001912 0.000001340 -0.000002349 -0.000001466 -0.000000882 -0.000000995 -0.000000874 0.000003220 0.000000150 -0.000000802 0.000003300 0.000000114 -0.000001062 0.000000167 -0.000000093 0.000000254 -0.000001872 -0.000000272 0.000001868 -0.000000710 0.000000308 0.000000097 -0.000001218 -0.000002869 0.000006012 -0.000002191 0.000001966 0.000004085 0.000000546 0.000002857 0.000003528 -0.000001069 -0.000001315 -0.000001354 -0.000002211 0.000001702 -0.000000831 -0.000002980 0.000000424 0.000000129 -0.000000983 0.000000794 0.000003511 -0.000004119 0.000002252 0.000002395 -0.000002640 0.000001732 -0.000005786 -0.000003196 0.000006433 0.000005191 -0.000001071 -0.000001080 -0.000005994 -0.000001905 -0.000000523 -0.000002477 0.000001366 -0.000001394 -0.000001441 -0.000000510 -0.000001069 -0.000001664 0.000000984 -0.000000606 -0.000006195 -0.000000702 -0.000003454 0.000000689 0.000002768 -0.000001193 -0.000000856 0.000001942 0.000000672 0.000002642 0.000003416 0.022473059 -0.002680771 0.007070534 -0.022473025 0.002681461 -0.007070730 192.96749999999997 AuxInfo=1/0/N:23,27,5,17,6,16,4,15,10,1,14,3,2,13,22,21;31;32/E:(1,2);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2;;/rA:32nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2BCHHHCHHHH0H0/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s23;s23;s22;s27;s27;s27;;;/rC:.4494,.6794,-.3515;1.6424,.7325,.3751;1.9853,1.7945,1.2128;1.0577,2.8399,1.2782;-.1397,2.802,.5614;-.4592,1.7218,-.2594;1.2612,3.7045,1.9037;-.8339,3.6315,.6454;-1.3936,1.7058,-.8102;.3796,-.6035,-1.1532;.2927,-.4093,-2.2269;-.4814,-1.2146,-.8642;2.4113,-.4749,.0798;1.6856,-1.2771,-.8117;4.1413,-1.9229,.163;2.2457,-2.472,-1.2177;3.505,-2.7982,-.7106;5.1245,-2.1632,.5568;1.7353,-3.1375,-1.9061;3.9947,-3.722,-.9935;3.6139,-.7618,.5652;3.3293,1.7763,2.0444;3.3495,1.0381,3.4291;4.3516,.7396,3.7471;2.9852,1.7687,4.1691;2.6749,.1798,3.4784;4.5438,2.6233,1.5189;4.2268,3.6317,1.2277;5.3837,2.6943,2.2143;4.9055,2.1504,.5963;6.5375,-.2352,2.0465;5.8587,-.1541,1.833; Gaussian 16 GINC-IRENE4163 PENASFRA me_indenoPy_ts1_scan ES64L-G16RevC.02 RwB97XD GenECP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RwB97XD/GenECP Freq 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 192.96749999999997 AuxInfo=1/0/N:23,27,5,17,6,16,4,15,10,1,14,3,2,13,22,21;31;32/E:(1,2);;/CRV:3.3,4.3,5.3,6.3,7.3,8.3,10.3,11.3,12.3,13.3,14.3,16.2;;/rA:32nC3C3C3C3C3C3HHHCHHC3C3C3C3C3HHHN2BCHHHCHHHH0H0/rB:s1;s2;s3;s4;s1s5;s4;s5;s6;s1;s10;s10;s2;s10s13;;s14;s15s16;s15;s16;s17;s13s15;s3;s22;s23;s23;s23;s22;s27;s27;s27;;;/rC:.4494,.6794,-.3515;1.6424,.7325,.3751;1.9853,1.7945,1.2128;1.0577,2.8399,1.2782;-.1397,2.802,.5614;-.4592,1.7218,-.2594;1.2611,3.7045,1.9037;-.8339,3.6315,.6454;-1.3936,1.7058,-.8102;.3796,-.6035,-1.1532;.2927,-.4093,-2.2269;-.4814,-1.2146,-.8642;2.4113,-.4749,.0798;1.6856,-1.2771,-.8117;4.1413,-1.9229,.163;2.2457,-2.472,-1.2177;3.505,-2.7982,-.7106;5.1245,-2.1632,.5568;1.7353,-3.1375,-1.9061;3.9947,-3.722,-.9935;3.6139,-.7618,.5652;3.3293,1.7763,2.0444;3.3495,1.0381,3.4291;4.3516,.7396,3.7471;2.9852,1.7687,4.1691;2.6749,.1798,3.4784;4.5438,2.6233,1.5189;4.2268,3.6317,1.2277;5.3837,2.6943,2.2143;4.9055,2.1504,.5963;6.5375,-.2352,2.0465;5.8587,-.1541,1.833; me_indenoPy_ts1_scan 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 R29 R30 R31 R32 R33 R34 R35 1 1 1 2 2 3 3 4 4 5 5 6 10 10 10 13 13 14 15 15 15 16 16 17 21 22 22 22 23 23 23 27 27 27 31 2 6 10 3 13 4 22 5 7 6 8 9 11 12 14 14 21 16 17 18 21 17 19 20 32 23 27 31 24 25 26 28 29 30 32 1.3979 1.3859 1.5144 1.3954 1.4616 1.3992 1.5805 1.3961 1.0863 1.3937 1.0849 1.0849 1.0946 1.0947 1.5086 1.4018 1.3282 1.3807 1.3907 1.0861 1.3372 1.3962 1.085 1.0832 2.6487 1.5694 1.5711 3.7866 1.0929 1.1019 1.0927 1.0965 1.0927 1.098 0.7161 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|Scan A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 2 2 6 1 1 3 2 2 4 3 3 5 4 4 6 1 1 5 1 1 1 11 11 12 2 2 14 10 10 13 17 17 18 14 14 17 15 15 16 13 13 15 3 3 3 23 23 27 22 22 22 24 24 25 22 22 22 28 28 29 1 1 1 2 2 2 3 3 3 4 4 4 5 5 5 6 6 6 10 10 10 10 10 10 13 13 13 14 14 14 15 15 15 16 16 16 17 17 17 21 21 21 22 22 22 22 22 22 23 23 23 23 23 23 27 27 27 27 27 27 6 10 10 3 13 13 4 22 22 5 7 7 6 8 8 5 9 9 11 12 14 12 14 14 14 21 21 13 16 16 18 21 21 17 19 19 16 20 20 15 32 32 23 27 31 27 31 31 24 25 26 25 26 26 28 29 30 29 30 30 119.7609 110.2839 129.9551 123.4143 108.2139 128.369 115.7066 121.0678 123.2148 121.6269 119.824 118.5479 121.3299 119.2271 119.4429 118.1551 121.3206 120.524 111.8776 111.6791 102.625 107.1877 111.7194 111.8293 109.201 125.5147 125.2799 109.6693 132.1484 118.1804 120.1786 123.7098 116.1112 117.4698 121.7719 120.7582 119.5884 119.6021 120.8087 115.7673 153.2171 90.5108 118.7219 118.3693 136.6219 122.5996 74.8539 68.3837 113.391 106.0479 113.666 106.7844 109.7776 106.6412 111.1691 114.6059 107.6684 109.3576 105.5548 108.0291 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 6 6 10 10 2 2 10 10 2 2 2 6 6 6 1 1 13 13 1 1 3 3 2 2 22 22 2 2 2 4 4 4 3 3 7 7 4 4 8 8 1 1 11 11 12 12 2 2 21 21 2 2 14 14 10 10 13 13 18 18 21 21 17 17 18 18 14 14 19 19 3 3 3 27 27 27 31 31 31 3 3 3 23 23 23 31 31 31 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 5 5 5 5 10 10 10 10 10 10 13 13 13 13 13 13 13 13 14 14 14 14 15 15 15 15 15 15 15 15 16 16 16 16 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 22 2 2 2 2 6 6 6 6 10 10 10 10 10 10 3 3 3 3 13 13 13 13 4 4 4 4 22 22 22 22 22 22 5 5 5 5 6 6 6 6 14 14 14 14 14 14 14 14 14 14 21 21 21 21 16 16 16 16 17 17 17 17 21 21 21 21 17 17 17 17 23 23 23 23 23 23 23 23 23 27 27 27 27 27 27 27 27 27 3 13 3 13 5 9 5 9 11 12 14 11 12 14 4 22 4 22 14 21 14 21 5 7 5 7 23 27 31 23 27 31 6 8 6 8 1 9 1 9 13 16 13 16 13 16 10 16 10 16 15 32 15 32 17 19 17 19 16 20 16 20 13 32 13 32 15 20 15 20 24 25 26 24 25 26 24 25 26 28 29 30 28 29 30 28 29 30 0.185 -179.2537 -179.7023 0.859 0.3271 -179.8531 -179.8108 0.0089 -120.5005 119.3474 -0.5931 59.6272 -60.525 179.5346 -0.7837 178.0563 178.5363 -2.6237 -0.7941 178.4783 179.8035 -0.9241 0.8968 -179.491 -177.9156 1.6966 -84.4087 101.8091 13.9931 94.342 -79.4402 -167.2561 -0.4353 179.6325 179.9477 0.0156 -0.2055 179.9732 179.7265 -0.0947 0.0945 -179.3818 120.1116 -59.3646 -119.7417 60.782 0.4103 179.9697 -178.8643 0.6952 -179.8973 -11.8566 -0.739 167.3017 179.3118 -0.543 -0.1287 -179.9834 -179.4986 0.175 0.2598 179.9334 0.2483 -174.3938 -179.9843 5.3736 -0.304 -179.9735 179.5523 -0.1172 157.782 -85.3581 31.4766 -28.7133 88.1466 -155.0187 22.522 139.3818 -103.7835 46.2184 170.85 -68.942 -127.3081 -2.6765 117.5315 178.6376 -56.7308 63.4772 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 on scan point 1 out of 16 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. 0.00017 0.00037 0.00087 0.00107 0.00195 0.00366 0.00524 0.00586 0.00982 0.01175 0.01273 0.01337 0.01708 0.01766 0.01918 0.01963 0.02143 0.02233 0.02320 0.02479 0.02501 0.02587 0.02876 0.02901 0.03035 0.03050 0.03225 0.04000 0.04073 0.04593 0.05048 0.06160 0.07027 0.08270 0.08351 0.09171 0.09265 0.09480 0.10567 0.10759 0.10848 0.10957 0.11093 0.11934 0.12085 0.12399 0.12562 0.13199 0.14419 0.16464 0.18828 0.18941 0.19334 0.19970 0.20914 0.21588 0.22516 0.23124 0.23592 0.24543 0.26314 0.26993 0.29421 0.29814 0.32592 0.33295 0.33332 0.33536 0.33693 0.34066 0.34216 0.34227 0.34391 0.35167 0.35487 0.35895 0.36013 0.36033 0.36338 0.36752 0.40495 0.43092 0.45406 0.45684 0.46731 0.48088 0.50732 0.51956 0.55472 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 1000.00000 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= 80.12 degrees. 1 2 1 0.00031731 0.00000021 0.00000001 0.00000016 0.00000003 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 R29 R30 R31 R32 R33 R34 R35 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 A60 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 D73 D74 D75 D76 D77 D78 D79 D80 D81 D82 D83 D84 D85 D86 D87 D88 2.64161 2.61891 2.86177 2.63694 2.76208 2.64405 2.98679 2.63819 2.05290 2.63380 2.05013 2.05007 2.06850 2.06863 2.85089 2.64900 2.50991 2.60908 2.62806 2.05239 2.52696 2.63847 2.05037 2.04688 5.00540 2.96569 2.96899 7.15564 2.06532 2.08223 2.06486 2.07202 2.06497 2.07490 1.35324 2.09022 1.92482 2.26814 2.15399 1.88869 2.24046 2.01946 2.11303 2.15050 2.12279 2.09132 2.06905 2.11761 2.08091 2.08467 2.06220 2.11744 2.10354 1.95263 1.94917 1.79114 1.87078 1.94987 1.95179 1.90592 2.19064 2.18655 1.91409 2.30643 2.06264 2.09751 2.15914 2.02652 2.05023 2.12532 2.10763 2.08721 2.08745 2.10851 2.02052 2.67414 1.57971 2.07209 2.06593 2.38450 2.13977 1.30645 1.19352 1.97905 1.85089 1.98385 1.86374 1.91598 1.86124 1.94027 2.00025 1.87917 1.90865 1.84228 1.88546 0.00323 -3.12857 -3.13640 0.01499 0.00571 -3.13903 -3.13829 0.00016 -2.10313 2.08300 -0.01035 1.04069 -1.05636 3.13347 -0.01368 3.10767 3.11605 -0.04579 -0.01386 3.11503 3.13816 -0.01613 0.01565 -3.13271 -3.10521 0.02961 -1.47321 1.77690 0.24423 1.64658 -1.38649 -2.91917 -0.00760 3.13518 3.14068 0.00027 -0.00359 3.14113 3.13682 -0.00165 0.00165 -3.13080 2.09634 -1.03611 -2.08989 1.06085 0.00716 3.14106 -3.12177 0.01213 -3.13980 -0.20694 -0.01290 2.91997 3.12958 -0.00948 -0.00225 -3.14130 -3.13284 0.00305 0.00453 3.14043 0.00433 -3.04375 -3.14132 0.09379 -0.00531 -3.14113 3.13378 -0.00205 2.75382 -1.48978 0.54937 -0.50114 1.53845 -2.70559 0.39308 2.43267 -1.81136 0.80666 2.98190 -1.20327 -2.22195 -0.04671 2.05131 3.11781 -0.99014 1.10789 0.00024 -0.00017 0.00017 0.00065 -0.00079 0.00017 0.00137 -0.00002 0.00000 -0.00019 -0.00000 -0.00000 -0.00000 0.00000 -0.00012 -0.00036 -0.00158 0.00005 0.00011 0.00000 -0.00005 0.00017 -0.00000 -0.00000 -0.00131 -0.00000 -0.00000 0.00123 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.02229 0.00004 0.00013 -0.00017 0.00026 -0.00048 0.00023 -0.00074 0.00247 -0.00173 0.00045 -0.00023 -0.00022 0.00008 -0.00004 -0.00004 -0.00008 0.00004 0.00004 0.00004 0.00003 -0.00011 -0.00001 0.00006 0.00000 0.00075 -0.00117 0.00042 -0.00029 0.00046 -0.00017 0.00016 -0.00031 0.00016 -0.00013 0.00007 0.00007 -0.00008 0.00004 0.00004 0.00028 -0.00147 0.00118 0.00000 0.00007 0.00111 -0.00011 -0.00024 -0.00042 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00005 -0.00008 -0.00005 -0.00008 -0.00002 0.00000 -0.00002 0.00000 0.00003 -0.00000 0.00005 0.00003 0.00000 0.00005 0.00010 0.00008 0.00013 0.00011 0.00008 0.00012 0.00004 0.00009 -0.00007 -0.00002 -0.00011 -0.00005 -0.00012 0.00027 0.00028 -0.00012 0.00026 0.00028 -0.00000 0.00003 -0.00005 -0.00002 0.00004 0.00002 0.00001 -0.00001 0.00000 -0.00003 0.00001 -0.00003 0.00003 0.00000 -0.00005 -0.00001 -0.00008 -0.00005 0.00003 0.00015 0.00008 0.00021 0.00003 0.00003 -0.00000 0.00000 0.00003 0.00002 0.00003 0.00002 -0.00007 0.00015 -0.00008 0.00014 0.00001 0.00002 0.00001 0.00002 0.00052 0.00052 0.00052 0.00012 0.00012 0.00012 -0.00064 -0.00064 -0.00064 -0.00050 -0.00050 -0.00050 -0.00010 -0.00011 -0.00010 0.00061 0.00061 0.00061 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 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 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 -0.00000 -0.00002 -0.00160 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00004 0.00004 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00010 0.00002 0.00038 0.00007 -0.00014 -0.00005 0.00007 -0.00007 -0.00001 0.00002 0.00002 -0.00003 -0.00009 -0.00001 0.00009 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00002 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00004 0.00002 0.00003 0.00009 0.00010 0.00004 0.00012 -0.00002 0.00005 -0.00003 -0.00002 -0.00004 -0.00004 -0.00040 -0.00034 -0.00047 -0.00038 -0.00032 -0.00046 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00007 0.00001 -0.00006 0.00001 -0.00005 -0.00002 0.00003 -0.00010 -0.00005 -0.00005 0.00041 0.00004 0.00050 0.00008 0.00010 0.00002 0.00003 -0.00006 -0.00004 -0.00002 -0.00001 -0.00000 -0.00020 0.00003 -0.00017 0.00001 -0.00000 0.00000 -0.00002 0.00021 0.00022 0.00013 0.00014 0.00016 0.00006 -0.00014 -0.00012 -0.00021 0.00022 0.00012 0.00020 0.00029 0.00020 0.00028 0.00063 0.00054 0.00061 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00001 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00027 -0.00000 -0.00002 -0.00160 -0.00001 0.00001 0.00000 0.00001 -0.00000 -0.00002 0.00000 0.00002 0.00001 -0.00002 -0.00001 -0.00000 0.00002 -0.00000 -0.00004 0.00004 0.00001 -0.00000 -0.00001 -0.00001 -0.00001 0.00002 -0.00001 -0.00001 0.00002 0.00000 -0.00000 -0.00001 -0.00000 0.00002 -0.00001 0.00000 0.00002 -0.00002 0.00000 -0.00001 0.00001 -0.00001 0.00000 0.00001 0.00000 -0.00001 0.00001 -0.00001 -0.00001 0.00001 0.00001 -0.00002 0.00005 -0.00010 0.00002 0.00038 0.00007 -0.00014 -0.00005 0.00007 -0.00007 -0.00001 0.00002 0.00002 -0.00003 -0.00009 -0.00001 0.00009 -0.00001 0.00001 0.00001 0.00001 -0.00005 0.00002 -0.00004 -0.00002 -0.00001 -0.00003 -0.00002 0.00001 0.00001 0.00003 0.00002 0.00002 0.00004 0.00002 0.00003 0.00009 0.00010 0.00004 0.00012 -0.00002 0.00005 -0.00003 -0.00002 -0.00004 -0.00004 -0.00040 -0.00034 -0.00047 -0.00038 -0.00032 -0.00046 0.00002 0.00001 0.00001 0.00000 0.00001 -0.00000 0.00002 0.00001 -0.00000 -0.00007 0.00001 -0.00006 0.00001 -0.00005 -0.00002 0.00003 -0.00010 -0.00005 -0.00005 0.00041 0.00004 0.00050 0.00008 0.00010 0.00002 0.00003 -0.00006 -0.00004 -0.00002 -0.00001 -0.00000 -0.00020 0.00003 -0.00017 0.00001 -0.00000 0.00000 -0.00002 0.00021 0.00022 0.00013 0.00014 0.00016 0.00006 -0.00014 -0.00012 -0.00021 0.00022 0.00012 0.00020 0.00029 0.00020 0.00028 0.00063 0.00054 0.00061 2.64161 2.61891 2.86177 2.63694 2.76209 2.64404 2.98680 2.63820 2.05290 2.63380 2.05013 2.05007 2.06850 2.06863 2.85088 2.64900 2.50991 2.60908 2.62806 2.05239 2.52696 2.63848 2.05037 2.04688 5.00513 2.96569 2.96897 7.15404 2.06532 2.08224 2.06486 2.07203 2.06497 2.07489 1.35324 2.09024 1.92482 2.26812 2.15397 1.88868 2.24048 2.01946 2.11299 2.15054 2.12280 2.09132 2.06904 2.11760 2.08090 2.08469 2.06219 2.11743 2.10356 1.95263 1.94917 1.79114 1.87078 1.94989 1.95178 1.90592 2.19066 2.18653 1.91409 2.30641 2.06265 2.09751 2.15914 2.02653 2.05024 2.12531 2.10764 2.08720 2.08744 2.10852 2.02053 2.67412 1.57976 2.07199 2.06596 2.38488 2.13983 1.30630 1.19347 1.97911 1.85081 1.98384 1.86376 1.91600 1.86121 1.94018 2.00024 1.87926 1.90864 1.84229 1.88548 0.00323 -3.12862 -3.13638 0.01495 0.00569 -3.13904 -3.13832 0.00013 -2.10312 2.08301 -0.01032 1.04071 -1.05634 3.13351 -0.01366 3.10770 3.11614 -0.04569 -0.01382 3.11515 3.13814 -0.01607 0.01562 -3.13273 -3.10526 0.02957 -1.47361 1.77657 0.24376 1.64620 -1.38681 -2.91963 -0.00758 3.13519 3.14069 0.00027 -0.00358 3.14112 3.13684 -0.00165 0.00165 -3.13087 2.09635 -1.03616 -2.08988 1.06079 0.00714 3.14109 -3.12187 0.01209 -3.13985 -0.20653 -0.01286 2.92046 3.12966 -0.00938 -0.00223 -3.14127 -3.13290 0.00301 0.00451 3.14042 0.00433 -3.04395 -3.14129 0.09362 -0.00529 -3.14113 3.13378 -0.00206 2.75402 -1.48956 0.54950 -0.50100 1.53860 -2.70552 0.39294 2.43255 -1.81158 0.80688 2.98202 -1.20307 -2.22165 -0.04651 2.05159 3.11844 -0.98960 1.10850 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000006 0.000002 0.002390 0.000317 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -2.053163e-09 0.000000 1.397880 0.000000 2.459591 1.395407 0.000000 2.773750 2.366137 1.399170 0.000000 2.384532 2.737452 2.440349 1.396072 0.000000 1.385865 2.407892 2.854492 2.432080 1.393747 0.000000 3.859532 3.363705 2.156320 1.086347 2.139797 3.401374 0.000000 3.369822 3.822223 3.412402 2.145935 1.084883 2.146164 2.444960 0.000000 2.158843 3.401438 3.939265 3.414174 2.157622 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3.319458 3.786603 3.700799 2.936010 4.597742 4.140250 3.524703 4.578435 3.152890 3.233773 0.000000 5.893031 4.548520 4.380107 5.685294 6.807186 6.914713 6.002656 7.780299 7.939947 6.256174 6.894142 6.971111 3.880870 5.066616 2.977774 5.266231 4.358992 2.490835 6.315351 4.918644 2.648745 3.188973 3.203971 2.595022 4.172767 3.599403 3.088964 4.166797 2.912812 2.783704 0.716101 0.000000 0.7103965 0.5267463 0.3281814 1 -622.676843725 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=11111111111111111111111111111111 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 99 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 96 vectors produced by pass 0 Test12= 2.28D-14 1.01D-09 XBig12= 1.03D+02 5.26D+00. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 2.28D-14 1.01D-09 XBig12= 1.09D+01 4.44D-01. 96 vectors produced by pass 2 Test12= 2.28D-14 1.01D-09 XBig12= 2.67D-01 7.80D-02. 96 vectors produced by pass 3 Test12= 2.28D-14 1.01D-09 XBig12= 2.76D-03 5.91D-03. 96 vectors produced by pass 4 Test12= 2.28D-14 1.01D-09 XBig12= 2.67D-05 5.06D-04. 96 vectors produced by pass 5 Test12= 2.28D-14 1.01D-09 XBig12= 1.91D-07 3.02D-05. 91 vectors produced by pass 6 Test12= 2.28D-14 1.01D-09 XBig12= 1.22D-09 2.54D-06. 42 vectors produced by pass 7 Test12= 2.28D-14 1.01D-09 XBig12= 7.00D-12 2.03D-07. 3 vectors produced by pass 8 Test12= 2.28D-14 1.01D-09 XBig12= 4.56D-14 1.92D-08. 2 vectors produced by pass 9 Test12= 2.28D-14 1.01D-09 XBig12= 2.92D-16 1.88D-09. InvSVY: IOpt=1 It= 1 EMax= 1.33D-14 Solved reduced A of dimension 714 with 99 vectors. Isotropic polarizability for W= 0.000000 214.04 Bohr**3. 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358 359 360 361 362 363 364 365 366 367 368 369 370 371 372 373 374 375 376 377 378 379 380 381 382 383 384 385 386 387 388 389 390 391 392 393 394 395 396 397 398 399 400 401 402 403 404 405 406 407 408 409 410 411 412 413 414 415 416 417 418 419 420 421 422 423 424 425 426 427 428 429 430 431 432 433 434 435 436 437 438 439 440 441 442 443 444 445 446 447 448 449 450 451 452 453 454 455 456 457 458 459 460 461 462 463 464 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 H 1S|2S|3S|4S|5PX|5PY|5PZ|9 H 1S|2S|3S|4S|5PX|5PY|5PZ|10 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|11 H 1S|2S|3S|4S|5PX|5PY|5PZ|12 H 1S|2S|3S|4S|5PX|5PY|5PZ|13 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|14 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|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 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|17 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|18 H 1S|2S|3S|4S|5PX|5PY|5PZ|19 H 1S|2S|3S|4S|5PX|5PY|5PZ|20 H 1S|2S|3S|4S|5PX|5PY|5PZ|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 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|23 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|24 H 1S|2S|3S|4S|5PX|5PY|5PZ|25 H 1S|2S|3S|4S|5PX|5PY|5PZ|26 H 1S|2S|3S|4S|5PX|5PY|5PZ|27 C 1S|2S|2PX|2PY|2PZ|3S|3PX|3PY|3PZ|4S|4PX|4PY|4PZ|5S|5PX|5PY|5PZ|6D 0|6D+1|6D-1|6D+2|6D-2|28 H 1S|2S|3S|4S|5PX|5PY|5PZ|29 H 1S|2S|3S|4S|5PX|5PY|5PZ|30 H 1S|2S|3S|4S|5PX|5PY|5PZ|31 H 1S|2S|3S|4S|5PX|5PY|5PZ|32 H 1S|2S|3S|4S|5PX|5PY|5PZ 1.10444 0.88472 0.22762 0.21539 0.19100 0.76072 0.51761 0.50305 0.46867 0.40285 0.23904 0.24021 0.30779 -0.13148 0.00521 -0.03773 0.03811 0.01043 0.01234 0.01269 0.02072 0.01676 1.10436 0.88471 0.21999 0.21848 0.20379 0.75739 0.51398 0.51015 0.48860 0.40108 0.24060 0.19877 0.28061 -0.06063 -0.11785 0.04409 -0.08418 0.01214 0.01398 0.01205 0.01789 0.01865 1.10445 0.88462 0.22744 0.21441 0.19174 0.75634 0.53110 0.50164 0.46796 0.45954 0.19500 0.21366 0.28078 -0.16929 -0.11259 -0.01227 -0.06894 0.00861 0.00856 0.01109 0.01452 0.01306 1.10442 0.88473 0.22261 0.21850 0.19503 0.75163 0.50986 0.50343 0.46983 0.46613 0.20574 0.27603 0.33081 -0.24202 0.13283 0.07806 0.07911 0.00633 0.01040 0.01149 0.01727 0.01395 1.10444 0.88470 0.22117 0.21933 0.19503 0.75644 0.50784 0.50467 0.46929 0.44648 0.23393 0.24977 0.27730 0.14184 0.02857 0.02385 -0.02073 0.01185 0.00962 0.00842 0.01140 0.01740 1.10438 0.88471 0.21977 0.22361 0.19720 0.75133 0.50440 0.51432 0.47581 0.47248 0.27699 0.18414 0.29890 -0.04324 0.10274 -0.10530 0.03434 0.00731 0.01068 0.01037 0.01667 0.01327 0.27300 0.49631 0.03786 -0.06694 0.00482 0.01104 0.00859 0.27251 0.49540 0.02738 -0.04226 0.00870 0.01050 0.00522 0.27180 0.49641 0.03436 -0.04403 0.01234 0.00462 0.00790 1.10429 0.88497 0.21319 0.20824 0.21889 0.74181 0.52064 0.51495 0.52771 0.36757 0.24644 0.21576 0.31780 0.35518 0.00044 -0.04148 0.06653 0.01463 0.00713 0.01039 0.01157 0.01432 0.26814 0.47622 0.00738 0.00435 0.00478 0.00498 0.01316 0.26805 0.47632 0.00594 0.00078 0.01016 0.00734 0.00543 1.10448 0.88460 0.22047 0.21891 0.19405 0.76739 0.49790 0.51809 0.47101 0.38494 0.04190 0.23331 0.24831 0.28006 0.13526 0.52501 0.17292 0.01499 0.02183 0.01215 0.02370 0.03125 1.10439 0.88471 0.21428 0.22701 0.19730 0.75740 0.50596 0.51478 0.47799 0.43524 0.27900 0.23317 0.31243 -0.51543 -0.08735 0.35785 0.00547 0.01082 0.01059 0.01268 0.01612 0.02081 1.10451 0.88462 0.22251 0.21386 0.19390 0.76160 0.51263 0.48700 0.46541 0.45890 0.25876 0.14841 0.27071 -0.34889 0.03256 -0.08285 0.06726 0.01209 0.01016 0.01787 0.02402 0.02106 1.10445 0.88464 0.22326 0.22167 0.19091 0.75835 0.51416 0.50817 0.46205 0.46823 0.18789 0.23156 0.29640 -0.63970 0.03883 0.07410 0.06322 0.00655 0.01111 0.01133 0.01510 0.01638 1.10438 0.88471 0.22352 0.21976 0.19782 0.75195 0.51247 0.50589 0.47680 0.46353 0.21078 0.28661 0.29619 0.23548 0.05950 0.06600 0.00749 0.00889 0.01068 0.00763 0.01268 0.01525 0.27401 0.48925 0.03813 -0.04538 0.01311 0.00388 0.00612 0.27131 0.49463 0.02262 -0.05778 0.00675 0.00865 0.00920 0.27143 0.49189 0.01924 -0.04589 0.00662 0.01217 0.00595 1.09560 0.89550 0.25529 0.26295 0.25185 0.88375 0.57773 0.59130 0.56976 0.78631 0.31234 0.35468 0.44732 -0.16190 -0.15225 -0.12669 -0.09951 0.00501 0.00738 0.00604 0.01122 0.00605 1.13291 0.85371 0.18981 0.09166 0.16810 0.66760 0.39983 0.20468 0.35586 0.37585 0.05788 0.04719 0.06389 0.21941 0.04956 -0.03507 0.07338 0.02522 0.03373 0.01846 0.02168 0.01926 1.10422 0.88490 0.21355 0.21209 0.22512 0.72717 0.50369 0.50555 0.53475 0.50001 0.36090 0.35351 0.36097 0.14722 0.01310 -0.00292 -0.02294 0.00449 0.00523 0.00696 0.00520 0.00931 0.26918 0.47900 0.05862 0.01773 0.01164 0.00565 0.00678 0.26244 0.48614 0.05302 -0.01397 0.00604 0.00847 0.01036 0.26897 0.47828 0.05257 -0.01199 0.00784 0.01002 0.00612 1.10421 0.88493 0.22245 0.21400 0.21484 0.72480 0.52499 0.51165 0.50910 0.51090 0.35280 0.36059 0.37129 0.13450 -0.00230 -0.00956 0.00358 0.00448 0.00876 0.00557 0.00712 0.00467 0.26610 0.48157 0.05800 -0.00938 0.00640 0.01187 0.00608 0.27019 0.48201 0.05847 0.01600 0.01026 0.00513 0.00824 0.26364 0.47590 0.03981 -0.01900 0.00672 0.00726 0.01067 0.26809 0.52717 0.16115 0.04648 0.00965 0.00014 0.00098 0.26544 0.46397 0.33427 -0.07754 0.01024 0.00028 0.00111 Mulliken charges: 1 1 2 3 4 5 6 7 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 23 24 25 26 27 28 29 30 31 32 C C C C C C H H H C H H C C C C C H H H N B C H H H C H H H H H -0.010158 0.121315 0.278562 -0.246175 -0.302595 -0.154902 0.235316 0.222543 0.216595 -0.520985 0.220982 0.225983 -1.002525 0.024783 0.263892 0.351357 -0.558017 0.220886 0.244616 0.238593 0.220280 -0.034585 -0.652068 0.151393 0.187499 0.188182 -0.663386 0.179355 0.149697 0.214996 -0.013658 0.002229 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 10 13 14 15 16 17 21 22 23 27 C C C C C C C C C C C C N B C C -0.010158 0.121315 0.278562 -0.010859 -0.080052 0.061693 -0.074020 -1.002525 0.024783 0.484777 0.595972 -0.319424 0.208851 -0.034585 -0.124993 -0.119339 -0.00000 228.900 -39.887 239.967 33.164 43.375 173.248 217.264 -27.990 219.498 29.794 34.494 172.527 -907.1669 -888.4989 -5.2531 -0.0002 -0.0002 -0.0002 7.8079 10.8715 33.7581 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -906.9648 -888.3945 33.7268 69.0580 81.4725 95.0061 98.4104 122.4492 135.8137 151.8368 205.5034 221.1528 237.1273 242.2398 256.9433 261.5770 329.8744 409.6037 415.1862 436.0622 475.6117 496.6488 550.0471 559.4140 566.9884 587.3234 647.6864 658.6217 684.8045 749.6576 776.0286 790.7581 804.0189 806.2345 828.9688 862.6673 872.6119 909.2094 924.2380 937.7488 955.4925 988.5939 1008.2497 1013.7605 1048.1330 1078.0563 1094.2588 1115.3690 1138.7619 1143.7511 1173.1707 1198.1704 1203.9777 1210.5044 1264.1938 1280.7346 1288.2719 1325.1794 1328.2179 1330.7855 1338.1616 1383.1708 1441.8079 1448.6575 1450.1114 1455.5677 1462.9622 1470.5206 1476.2303 1519.7985 1528.7577 1645.4405 1659.4904 1668.3343 1674.9762 3005.5404 3022.4878 3059.1113 3086.6523 3088.4997 3097.9675 3120.3144 3132.9962 3168.5838 3179.1316 3186.3710 3191.9083 3203.0117 3217.9452 4841.1065 1.0083 1.0083 2.7601 1.5606 1.5440 2.1056 3.6728 1.4669 1.1172 3.8930 1.1335 2.6444 1.2830 2.1339 2.7666 2.2860 3.9219 3.7595 2.7382 3.7752 2.9247 3.4921 4.0846 3.6386 5.2034 3.3426 5.7871 1.5168 3.5638 3.9259 3.6546 1.2225 1.8513 1.8709 3.7204 5.0294 1.4011 2.2316 1.5819 2.6167 1.6183 1.5337 1.3444 1.4074 6.1249 2.3510 2.5317 2.0908 1.5428 2.7459 1.1426 1.3552 1.4327 2.4581 2.0419 3.5147 2.8598 1.6496 1.9227 1.4958 3.6384 2.9012 1.0842 1.2126 2.1107 1.0959 1.0917 1.5168 1.4728 2.7298 3.3281 7.0518 6.6297 7.4238 7.9103 1.0484 1.0382 1.0608 1.0949 1.0821 1.1024 1.1018 1.1035 1.0879 1.0896 1.0901 1.0916 1.0971 1.0969 1.0078 0.4887 0.4689 0.0018 0.0044 0.0060 0.0112 0.0210 0.0130 0.0121 0.0529 0.0282 0.0762 0.0425 0.0738 0.1076 0.0922 0.2514 0.3716 0.2781 0.4230 0.3898 0.5075 0.7281 0.6709 0.9856 0.6793 1.4303 0.3877 0.9847 1.2999 1.2967 0.4504 0.7051 0.7165 1.5063 2.2052 0.6286 1.0869 0.7962 1.3558 0.8705 0.8832 0.8052 0.8522 3.9644 1.6099 1.7861 1.5325 1.1788 2.1164 0.9265 1.1463 1.2236 2.1222 1.9227 3.3967 2.7965 1.7068 1.9985 1.5608 3.8387 3.2702 1.3279 1.4994 2.6151 1.3680 1.3766 1.9325 1.8911 3.7150 4.5827 11.2491 10.7571 12.1742 13.0756 5.5798 5.5881 5.8490 6.1461 6.0813 6.2337 6.3206 6.3816 6.4353 6.4881 6.5210 6.5524 6.6316 6.6921 13.9163 0.1967 0.7274 0.3191 0.1811 0.1816 1.8907 3.3812 0.8169 0.4286 0.6817 1.6355 1.6677 0.0283 5.9007 2.8089 1.3490 1.7190 2.1871 3.9484 0.2150 1.1463 3.0801 0.0290 0.3092 0.5568 0.2785 6.9445 2.7066 5.8310 9.9296 1.0500 98.5781 5.3201 6.4077 11.4170 3.4741 0.9253 41.0306 3.3817 14.8438 1.0664 0.7585 0.9005 1.7696 3.2098 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