Gaussian 16 GINC-EXP-2-36 SEFOFDAU Title Card Required ES64L-G16RevC.01 4-May-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 33 33 75 75 334 (5D, 7F) def2SVP 93 93 C1[X(C10H17Cl2N3Pd)] C1[X(C10H17Cl2N3Pd)] RMN15 def2SVP FTS # opt=(calcfc,ts,noeigen) freq def2svp mn15 339.45310000000006 0 1 AuxInfo=1/1/N:6,5,4,14,15,1,3,2,22,24;26,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:33CCC3CC3C3HHHHHHHC3C3HPdClClC2N2NHNHCHHHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s14;s15;s4;s17;s17;;s17s20;s3;s14;s2;s1;s20;s26;s26;s26;s24;s24;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=33_ts_nh2_26_guess.log chk=33_ts_dma_26_D.chk mem=16GB nprocshared=8 # opt=(calcfc,ts,noeigen) freq def2svp mn15 1/5=1,10=4,11=1,18=20,26=3,38=1/1,3 2/9=110,12=2,17=6,18=5,40=1/2 3/5=43,7=101,11=2,25=1,30=1,71=2,74=-73,140=1/1,2,3 4//1 5/5=2,38=5/2 8/6=4,10=90,11=11/1 11/6=1,8=1,9=11,15=111,16=1/1,2,10 10/6=1,13=1/2 6/7=2,8=2,9=2,10=2,28=1/1 7/10=1,25=1/1,2,3,16 1/5=1,10=4,11=1,18=20,26=3/3(2) 2/9=110/2 99//99 2/9=110/2 3/5=43,7=101,11=2,25=1,30=1,71=1,74=-73/1,2,3 4/5=5,16=3,69=1/1 5/5=2,38=5/2 7//1,2,3,16 1/5=1,11=1,18=20,26=3/3(-5) 2/9=110/2 6/7=2,8=2,9=2,10=2,19=2,28=1/1 99/9=1/99 Title Card Required 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 14 14 15 17 17 17 20 20 22 22 24 24 26 26 26 2 7 14 25 4 8 24 5 15 22 6 9 17 10 11 12 13 15 23 16 18 19 21 21 26 32 33 30 31 27 28 29 1.708 1.0954 1.4359 1.0971 1.4898 1.1004 1.4131 1.3458 1.5025 1.4065 1.4468 1.0959 2.052 1.0925 1.0903 1.094 1.097 1.4046 1.0963 1.0954 2.3295 2.3282 2.0648 1.1531 1.4544 1.0 1.0 1.0 1.0 1.098 1.098 1.0981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 7 7 14 1 1 1 4 4 8 5 5 15 2 2 2 6 6 9 3 3 10 4 4 12 1 1 15 3 3 14 4 4 18 19 3 3 32 2 2 30 20 20 20 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 14 14 14 15 15 15 17 17 17 17 22 22 22 24 24 24 26 26 26 26 26 26 7 14 25 14 25 25 4 8 24 8 24 24 15 22 22 6 9 17 9 17 17 10 11 11 12 13 13 15 23 23 14 16 16 18 19 21 21 32 33 33 30 31 31 27 28 29 28 29 29 101.1233 108.4362 105.6759 114.7096 112.6678 113.0156 104.8738 104.8771 109.1182 110.5577 116.7148 109.9221 118.6633 123.4097 117.7009 113.189 113.8517 113.0155 112.4415 100.3297 102.756 120.5048 122.0932 117.3646 117.4587 115.7929 113.3387 126.0842 116.8351 114.8448 127.4764 112.8645 114.8627 87.1226 90.9439 91.3043 90.6544 115.6957 116.9478 113.6299 116.0097 117.5461 115.9574 109.9031 109.8975 109.8887 109.1543 108.974 108.9997 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A50 A51 A52 A53 A54 A55 A56 A57 4 18 21 17 4 18 21 17 17 17 20 21 17 17 20 21 21 19 26 20 21 19 26 20 19 21 19 19 19 21 19 19 -1 -1 -1 -1 -2 -2 -2 -2 181.5984 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.9587 179.9875 179.7256 181.2373 181.1301 180.1131 181.3036 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 7 7 7 14 14 14 25 25 25 2 2 7 7 25 25 1 1 1 8 8 8 24 24 24 1 1 4 4 8 8 15 15 22 22 5 5 22 22 5 5 15 15 2 2 9 9 17 17 2 2 6 6 9 9 1 1 23 23 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 14 14 14 14 17 17 17 17 17 17 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 24 24 24 24 24 24 5 5 5 5 15 15 15 15 22 22 22 22 6 6 6 6 6 6 17 17 17 17 17 17 15 15 15 15 26 26 26 26 26 26 4 8 24 4 8 24 4 8 24 15 23 15 23 15 23 6 9 17 6 9 17 6 9 17 30 31 30 31 30 31 10 11 10 11 14 16 14 16 32 33 32 33 12 13 12 13 12 13 18 19 18 19 18 19 3 16 3 16 27 28 29 27 28 29 -77.5162 165.9657 48.2409 43.4554 -73.0627 169.2125 164.8955 48.3774 -69.3474 -67.928 94.1264 44.2355 -153.7102 175.2607 -22.685 -58.7719 71.2791 -171.9701 53.7677 -176.1814 -59.4306 -179.6378 -49.5869 67.1639 64.7038 -78.7911 -176.7026 39.8025 -49.7943 166.7108 -0.1058 -177.823 174.2989 -3.4183 173.3468 -32.722 -1.3788 152.5524 115.2694 -22.771 -70.2756 151.6839 176.0577 -45.6117 45.2985 -176.3708 -63.2499 75.0807 -126.8886 54.2847 112.2946 -66.5321 -3.7526 177.4207 -32.4725 174.0329 165.1639 11.6693 34.2219 154.0642 -85.8983 -146.8889 -27.0467 92.9909 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 354 A 334 A 583 354 1575.8831377711 33 1.00e+00 60 F Berny optimization. saddle point Step number 109 out of a maximum of 163 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.06401 0.00002 0.00198 0.00285 0.00376 0.00517 0.00591 0.00985 0.01258 0.01581 0.01851 0.01962 0.02041 0.02158 0.02399 0.02472 0.02570 0.02782 0.02917 0.03106 0.03540 0.03735 0.03962 0.04069 0.04276 0.04745 0.04825 0.05180 0.05507 0.05701 0.06095 0.06912 0.07293 0.08294 0.08562 0.09222 0.09749 0.10203 0.10547 0.10801 0.10826 0.11038 0.11196 0.11246 0.11518 0.11637 0.11995 0.12067 0.12116 0.12362 0.13153 0.13351 0.13640 0.14343 0.15000 0.15778 0.16400 0.17507 0.19058 0.19188 0.20342 0.23880 0.26676 0.27511 0.32962 0.34857 0.35330 0.35336 0.35465 0.35747 0.35797 0.35927 0.36043 0.36061 0.36184 0.36727 0.37001 0.37598 0.37624 0.39523 0.40470 0.42405 0.43496 0.47421 0.52370 0.52469 0.52941 0.53095 0.59881 0.62656 0.70690 1.35855 1.40558 4.208161597e-13 0.00000000e+00 Linear search 1 2 0.00008399 0.00000001 0.00000000 0.00000000 R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 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 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 3.33114 2.06512 2.69603 2.07113 2.79956 2.07532 2.64409 2.54350 2.83265 2.63556 2.72902 2.07848 3.93351 2.06266 2.06382 2.06823 2.07051 2.65935 2.07195 2.06913 4.35836 4.42253 3.87356 2.17849 2.74813 1.92461 1.92166 1.91508 1.92103 2.07500 2.07488 2.07506 1.73295 1.86246 1.80327 2.03689 1.98018 2.00367 1.81302 1.81008 1.90136 1.94805 2.02373 1.94905 2.08485 2.15480 2.04318 2.01074 1.99033 1.89050 2.00139 1.70382 1.82944 2.10585 2.11974 2.05700 2.03952 2.01472 1.98645 2.18223 2.03104 2.01231 2.19807 1.94803 2.00281 1.52748 1.61216 1.57950 1.56397 1.99955 1.99373 1.95293 2.06097 2.03868 2.00333 1.91739 1.91879 1.91742 1.90526 1.90137 1.90341 3.17613 3.14347 3.14361 3.14354 3.16713 3.13845 3.14203 3.15485 -1.25368 2.99099 0.91314 0.86932 -1.16919 3.03614 2.98834 0.94983 -1.12803 -1.24065 1.52461 0.67676 -2.84116 3.05615 -0.46176 -1.03664 1.33092 -2.92290 0.90296 -3.01266 -0.98330 -3.12192 -0.75435 1.27501 1.20614 -1.29524 -3.04056 0.74125 -0.78273 2.99907 -0.05917 3.12014 3.05246 -0.05142 -3.12840 -0.55385 0.04127 2.61582 2.38746 0.10198 -0.78343 -3.06891 3.03122 -0.84513 0.66857 3.07541 -1.25492 1.15191 -2.18205 0.95645 2.01029 -1.13440 -0.05096 3.08753 -0.73820 2.98563 2.77616 0.21680 0.76833 2.86295 -1.32244 -2.37011 -0.27549 1.82231 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 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0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00005 0.00007 -0.00000 -0.00001 -0.00000 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00005 0.00001 0.00006 0.00002 0.00004 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00008 -0.00007 -0.00009 -0.00008 0.00001 0.00003 0.00002 0.00004 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00003 0.00002 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 0.00001 0.00010 0.00008 0.00013 0.00011 0.00009 0.00014 -0.00002 0.00000 0.00000 0.00000 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00001 0.00001 -0.00001 -0.00000 -0.00001 0.00001 0.00001 0.00000 -0.00001 -0.00000 -0.00001 0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00001 0.00000 0.00000 -0.00000 -0.00002 0.00001 -0.00001 -0.00000 -0.00001 0.00000 0.00001 0.00001 -0.00002 0.00000 0.00002 -0.00002 0.00001 0.00001 0.00001 -0.00000 0.00005 0.00007 -0.00000 -0.00001 -0.00000 -0.00003 -0.00003 -0.00003 -0.00002 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 -0.00003 0.00001 0.00002 0.00002 0.00003 0.00000 0.00001 0.00002 0.00001 0.00001 0.00002 0.00001 0.00002 0.00001 -0.00000 0.00001 0.00005 0.00001 0.00006 0.00002 0.00004 0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00008 -0.00007 -0.00009 -0.00008 0.00001 0.00003 0.00002 0.00004 0.00001 0.00001 0.00002 0.00002 0.00001 0.00000 0.00003 0.00002 0.00003 0.00003 0.00003 0.00002 0.00003 0.00002 0.00002 0.00001 0.00010 0.00008 0.00013 0.00011 0.00009 0.00014 3.33112 2.06512 2.69604 2.07113 2.79956 2.07532 2.64409 2.54350 2.83265 2.63556 2.72902 2.07848 3.93351 2.06266 2.06382 2.06823 2.07051 2.65935 2.07195 2.06913 4.35835 4.42253 3.87356 2.17849 2.74813 1.92461 1.92166 1.91508 1.92103 2.07500 2.07488 2.07506 1.73295 1.86246 1.80328 2.03689 1.98018 2.00367 1.81303 1.81009 1.90137 1.94804 2.02373 1.94905 2.08485 2.15480 2.04317 2.01074 1.99033 1.89050 2.00139 1.70383 1.82944 2.10585 2.11974 2.05700 2.03952 2.01472 1.98644 2.18223 2.03105 2.01231 2.19806 1.94804 2.00282 1.52748 1.61216 1.57948 1.56399 1.99954 1.99373 1.95292 2.06097 2.03869 2.00334 1.91736 1.91879 1.91744 1.90524 1.90137 1.90342 3.17614 3.14347 3.14366 3.14361 3.16713 3.13844 3.14202 3.15481 -1.25371 2.99097 0.91311 0.86929 -1.16922 3.03612 2.98831 0.94980 -1.12806 -1.24065 1.52463 0.67678 -2.84113 3.05615 -0.46175 -1.03662 1.33093 -2.92289 0.90298 -3.01265 -0.98328 -3.12191 -0.75435 1.27502 1.20618 -1.29523 -3.04050 0.74127 -0.78269 2.99908 -0.05917 3.12013 3.05246 -0.05142 -3.12848 -0.55392 0.04118 2.61574 2.38747 0.10201 -0.78342 -3.06887 3.03124 -0.84512 0.66860 3.07543 -1.25492 1.15191 -2.18202 0.95647 2.01032 -1.13438 -0.05093 3.08755 -0.73817 2.98565 2.77617 0.21681 0.76843 2.86303 -1.32231 -2.37000 -0.27540 1.82245 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000000 0.000360 0.000084 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -3.739487e-10 Optimization completed. -- Stationary point found. R1 R2 R3 R4 R5 R6 R7 R8 R9 R10 R11 R12 R13 R14 R15 R16 R17 R18 R19 R20 R21 R22 R23 R24 R25 R26 R27 R28 R29 R30 R31 R32 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 14 14 15 17 17 17 20 20 22 22 24 24 26 26 26 2 7 14 25 4 8 24 5 15 22 6 9 17 10 11 12 13 15 23 16 18 19 21 21 26 32 33 30 31 27 28 29 1.7628 1.0928 1.4267 1.096 1.4815 1.0982 1.3992 1.346 1.499 1.3947 1.4441 1.0999 2.0815 1.0915 1.0921 1.0945 1.0957 1.4073 1.0964 1.0949 2.3063 2.3403 2.0498 1.1528 1.4542 1.0185 1.0169 1.0134 1.0166 1.098 1.098 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 7 7 14 1 1 1 4 4 8 5 5 15 2 2 2 6 6 9 3 3 10 4 4 12 1 1 15 3 3 14 4 4 18 19 3 3 32 2 2 30 20 20 20 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 14 14 14 15 15 15 17 17 17 17 22 22 22 24 24 24 26 26 26 26 26 26 7 14 25 14 25 25 4 8 24 8 24 24 15 22 22 6 9 17 9 17 17 10 11 11 12 13 13 15 23 23 14 16 16 18 19 21 21 32 33 33 30 31 31 27 28 29 28 29 29 99.2905 106.7108 103.3199 116.7055 113.456 114.802 103.8786 103.7099 108.9401 111.6148 115.9514 111.6726 119.4529 123.4608 117.0653 115.2071 114.0378 108.3179 114.6713 97.6218 104.8189 120.6564 121.4524 117.8574 116.8557 115.4349 113.8151 125.0327 116.3703 115.2969 125.9399 111.6139 114.7528 87.5182 92.3697 90.4984 89.6091 114.5659 114.2323 111.8947 118.0848 116.8079 114.7824 109.8581 109.9384 109.8602 109.1634 108.9402 109.0573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 A51 A52 A53 A54 A55 A56 4 18 21 17 4 18 21 17 17 20 21 17 17 20 21 19 26 20 21 19 26 19 21 19 19 19 21 19 -1 -1 -1 -1 -2 -2 -2 181.9788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1075 180.1157 180.1113 181.4633 179.8199 180.0249 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 7 7 7 14 14 14 25 25 25 2 2 7 7 25 25 1 1 1 8 8 8 24 24 24 1 1 4 4 8 8 15 15 22 22 5 5 22 22 5 5 15 15 2 2 9 9 17 17 2 2 6 6 9 9 1 1 23 23 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 14 14 14 14 17 17 17 17 17 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 24 24 24 24 24 24 5 5 5 5 15 15 15 15 22 22 22 22 6 6 6 6 6 6 17 17 17 17 17 17 15 15 15 15 26 26 26 26 26 4 8 24 4 8 24 4 8 24 15 23 15 23 15 23 6 9 17 6 9 17 6 9 17 30 31 30 31 30 31 10 11 10 11 14 16 14 16 32 33 32 33 12 13 12 13 12 13 18 19 18 19 18 19 3 16 3 16 27 28 29 27 28 -71.8307 171.3712 52.3189 49.8085 -66.9895 173.9582 171.219 54.421 -64.6313 -71.0842 87.3539 38.7754 -162.7865 175.1047 -26.4572 -59.3952 76.2563 -167.4699 51.7356 -172.6129 -56.339 -178.8727 -43.2212 73.0527 69.1067 -74.2119 -174.2111 42.4703 -44.8473 171.8341 -3.39 178.7707 174.893 -2.9464 -179.244 -31.7331 2.3646 149.8756 136.7916 5.8433 -44.8874 -175.8357 173.6762 -48.4225 38.3064 176.2078 -71.9018 65.9995 -125.0221 54.8004 115.181 -64.9965 -2.9198 176.9027 -42.2956 171.0641 159.062 12.4217 44.0222 164.0347 -75.7703 -135.7971 -15.7845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 1 0 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 0 339.45310000000006 AuxInfo=1/1/N:6,5,4,14,15,1,3,2,22,24;26,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:33CCC3CC3C3HHHHHHHC3C3HPdClClC2N2NHNHCHHHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s14;s15;s4;s17;s17;;s17s20;s3;s14;s2;s1;s20;s26;s26;s26;s24;s24;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.707990 0.000000 3.232291 3.799000 0.000000 2.538286 1.489755 3.004902 0.000000 4.514338 4.835862 1.345770 3.739232 0.000000 2.908035 2.451517 2.672093 1.446777 3.213599 0.000000 1.095371 2.199757 3.010490 2.803067 4.318093 3.420491 0.000000 2.256815 1.100402 4.548714 2.140457 5.531896 2.681905 3.058137 0.000000 2.879374 2.177336 2.573112 1.095916 3.235975 2.122435 2.718827 3.083230 0.000000 5.001935 5.219118 2.120699 4.038349 1.092523 3.166749 5.017857 5.739774 3.772376 0.000000 5.284113 5.546258 2.135150 4.417079 1.090265 4.125058 4.904083 6.343469 3.699791 1.864753 0.000000 3.870781 3.451205 2.636331 2.179390 2.682607 1.094021 4.228202 3.734384 2.489987 2.394335 3.546337 0.000000 3.176935 2.694861 3.589630 2.162823 4.143836 1.097018 3.956779 2.461782 3.079890 3.926113 5.118677 1.830643 0.000000 1.435924 2.555453 2.607389 2.748769 3.777235 2.350998 2.139321 2.849351 3.161171 4.048581 4.720077 3.165541 2.532748 0.000000 2.531912 3.223419 1.502494 2.701926 2.451193 1.922073 2.839789 3.669963 2.850235 2.648018 3.467668 2.268380 2.485024 1.404600 0.000000 3.460845 4.130227 2.176320 3.541811 2.651655 2.403498 3.879964 4.383129 3.781818 2.442738 3.728342 2.456138 2.684177 2.113431 1.095398 0.000000 4.463358 2.969906 4.704311 2.051969 5.011845 2.714481 4.754288 3.134203 2.530745 5.072919 5.527073 2.938041 3.045916 4.667388 4.494508 5.093185 0.000000 5.326341 4.178563 4.526475 3.026070 4.512224 3.842753 5.134814 4.838160 2.516297 4.847163 4.552382 3.659517 4.661857 5.589229 5.055166 5.755235 2.329469 0.000000 4.659891 3.273572 5.814093 3.128647 6.315455 3.213596 5.391470 2.610920 4.119760 6.161501 7.098270 3.768493 2.681892 4.733680 4.987868 5.354849 2.328187 4.656750 0.000000 7.615643 6.004411 7.725982 5.268842 7.725063 5.737167 7.901822 5.925684 5.596624 7.606260 8.048225 5.661796 5.827922 7.831279 7.596191 8.029252 3.217785 4.018533 3.990076 0.000000 6.480846 4.893769 6.618397 4.116121 6.695757 4.620891 6.768554 4.869410 4.473023 6.623227 7.073987 4.607400 4.766057 6.691254 6.468811 6.944208 2.064793 3.147818 3.129479 1.153107 0.000000 3.045118 3.729585 1.406492 3.262005 2.423586 3.508597 2.363811 4.682353 2.562020 3.408578 2.711773 3.710162 4.447034 3.013883 2.490064 3.386251 5.055419 4.582993 6.339345 8.102256 6.991296 0.000000 2.164463 3.148981 3.525573 3.479916 4.560750 2.835955 3.065671 3.060772 4.091656 4.626297 5.574655 3.645813 2.580853 1.096266 2.113917 2.334536 5.187130 6.415929 4.761576 8.220103 7.114260 4.075595 0.000000 2.548518 1.413074 4.718279 2.471613 5.757118 3.739042 2.588597 2.065752 2.748259 6.292536 6.287050 4.633742 4.058372 3.755212 4.440275 5.429216 3.446559 4.290095 4.005869 6.123147 5.098855 4.268046 4.399405 0.000000 1.097091 2.265708 4.267839 3.438384 5.563937 3.792866 1.824747 2.446339 3.888196 6.013553 6.348245 4.816596 3.814203 2.120694 3.440978 4.233182 5.191529 6.251242 5.006178 8.224137 7.122287 4.023027 2.392118 2.826784 0.000000 9.053350 7.423436 9.139360 6.722927 9.066460 7.162042 9.337906 7.299530 7.027469 8.905225 9.335899 7.036504 7.207583 9.273845 9.027695 9.421326 4.672117 5.273774 5.238290 1.454411 2.607517 9.517921 9.630781 7.468246 9.630692 0.000000 9.490551 7.851291 9.521767 7.157467 9.437588 7.745497 9.663567 7.842403 7.324917 9.371193 9.599149 7.615734 7.907874 9.812787 9.552310 10.023933 5.147939 5.343196 6.013145 2.099591 3.154850 9.775755 10.261734 7.733634 10.088906 1.098022 0.000000 9.356074 7.693951 9.759774 7.168175 9.788632 7.609175 9.721437 7.434598 7.593006 9.615028 10.137912 7.598418 7.519841 9.622979 9.511213 9.900462 5.144984 6.068933 5.273184 2.099510 3.154666 10.132032 9.891150 7.703642 9.826319 1.098007 1.789537 0.000000 9.592060 8.026423 9.395727 7.188154 9.182179 7.443230 9.901275 7.895064 7.484534 8.910865 9.436296 7.175998 7.474647 9.663641 9.293627 9.578450 5.158107 5.682673 5.699364 2.099442 3.155277 9.900544 9.988670 8.217051 10.223596 1.098064 1.787579 1.787852 0.000000 2.825852 2.058181 5.464193 3.365045 6.589471 4.505862 2.937404 2.373840 3.707651 7.128712 7.149495 5.474820 4.670174 4.153655 5.064806 6.028191 4.304977 5.263623 4.479707 6.809316 5.839480 4.946725 4.653861 1.000000 2.709716 8.100629 8.368503 8.227861 8.901401 0.000000 2.960246 2.074551 4.585030 2.687452 5.562056 4.067090 2.619765 2.950685 2.551534 6.224551 5.931173 4.816800 4.605924 4.151674 4.631893 5.683873 3.642932 3.898491 4.695125 6.255426 5.248292 3.917755 4.961827 1.000000 3.406424 7.584669 7.727803 7.925790 8.335721 1.695702 0.000000 3.142810 4.201416 2.048879 4.017266 3.098434 4.210300 2.378727 5.111196 3.433331 4.049633 3.370787 4.507468 5.033038 3.139875 2.866470 3.684699 5.920217 5.546177 7.020028 9.020931 7.898079 1.000000 4.126461 4.681030 3.947347 10.446641 10.709412 11.024841 10.853472 5.202022 4.365305 0.000000 3.820126 4.221961 2.062282 3.618138 2.640730 4.058396 3.029372 5.248397 2.685683 3.704834 2.540367 4.119768 5.082612 3.939921 3.346065 4.206176 5.152383 4.223111 6.738925 8.009998 6.948183 1.000000 5.017459 4.538562 4.797391 9.380160 9.534672 10.063678 9.766554 5.279348 3.989764 1.673815 0.000000 C10H17Cl2N3Pd C1 1 C1 1 C1 1 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 0 339.45310000000006 AuxInfo=1/1/N:6,5,4,14,15,1,3,2,22,24;26,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:33CCC3CC3C3HHHHHHHC3C3HPdClClC2N2NHNHCHHHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s14;s15;s4;s17;s17;;s17s20;s3;s14;s2;s1;s20;s26;s26;s26;s24;s24;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5790029 0.2177605 0.1904764 -100.22265 -100.21633 -14.13780 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0.44868 0.45533 0.46031 0.46698 0.47602 0.47926 0.50266 0.50642 0.51607 0.52442 0.52579 0.53403 0.53464 0.55607 0.56525 0.58436 0.59855 0.60190 0.60858 0.61594 0.62768 0.63821 0.64507 0.65380 0.66148 0.66214 0.66569 0.66690 0.66747 0.67421 0.68170 0.69423 0.69920 0.70124 0.70855 0.71104 0.71552 0.71941 0.73002 0.73339 0.74499 0.75378 0.75913 0.76765 0.77584 0.79658 0.81624 0.82216 0.83515 0.84677 0.85045 0.85573 0.87622 0.87739 0.88515 0.89305 0.90364 0.91070 0.91882 0.92327 0.92682 0.93269 0.93781 0.93902 0.95031 0.96451 0.98110 0.99939 1.00106 1.01679 1.03394 1.05241 1.05549 1.06307 1.07168 1.07417 1.11251 1.12861 1.14698 1.15496 1.16068 1.16940 1.18780 1.19390 1.21146 1.22942 1.25024 1.25743 1.27734 1.28466 1.29429 1.29571 1.33560 1.34666 1.35083 1.37210 1.37755 1.40357 1.45135 1.47643 1.49193 1.50291 1.50306 1.52659 1.54902 1.55854 1.55881 1.56907 1.59996 1.61161 1.61522 1.63045 1.64291 1.65260 1.66322 1.69057 1.70588 1.71476 1.73887 1.75614 1.76010 1.76017 1.78456 1.79488 1.79822 1.80179 1.82118 1.82923 1.83560 1.83770 1.86715 1.87274 1.88368 1.89408 1.90051 1.92180 1.94156 1.94260 1.97566 1.97759 1.98107 1.99333 2.01626 2.02001 2.02685 2.03958 2.06029 2.07329 2.09468 2.09915 2.12981 2.13889 2.14418 2.15429 2.17239 2.18228 2.19622 2.22374 2.22575 2.23467 2.24078 2.24603 2.26990 2.28330 2.30793 2.33059 2.34413 2.35340 2.35930 2.37568 2.38539 2.38809 2.39268 2.39934 2.40652 2.41567 2.43042 2.43518 2.44985 2.46377 2.48665 2.52600 2.55816 2.57631 2.59365 2.62667 2.63639 2.66525 2.69956 2.70750 2.73561 2.74802 2.75812 2.75972 2.77561 2.78170 2.80450 2.82910 2.84323 2.87544 2.90231 2.91759 2.92971 2.94493 2.98728 2.99107 2.99515 3.01489 3.07159 3.09854 3.17645 3.22035 3.24228 3.33518 3.35524 3.41307 51.41822 1-A. 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 33 C C C C C C H H H H H H H C C H Pd Cl Cl C N N H N H C H H H H H H H 0.127408 0.048087 -0.037169 -0.107978 -0.003459 0.087651 -0.003044 0.012245 0.015322 0.016391 0.013833 0.066595 0.053394 -0.061972 -0.032950 0.025053 -0.088144 -0.332233 -0.334202 -0.279250 0.205598 -0.118032 0.034537 -0.111120 0.009123 0.086479 0.080293 0.080400 0.078208 0.105752 0.114603 0.125074 0.123506 -0.00000 -2.6382 -0.1458 0.1655 2.6474 -65.9552 -130.6308 -117.6275 7.6216 -4.4523 -6.8662 38.7827 -25.8929 -12.8897 7.6216 -4.4523 -6.8662 274.3301 -3.9796 21.4243 -18.6582 34.9112 10.4584 -3.6102 -4.0280 14.1159 -15.2166 -3635.9805 -1601.8266 -763.0804 128.1710 -165.9568 1.0121 -31.5252 -43.2002 -27.0566 -1085.6900 -970.3797 -384.3789 38.1140 -35.0867 17.2772 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 0 339.45310000000006 AuxInfo=1/1/N:6,5,4,14,15,1,3,2,22,24;26,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:33CCC3CC3C3HHHHHHHC3C3HPdClClC2N2NHNHCHHHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s14;s15;s4;s17;s17;;s17s20;s3;s14;s2;s1;s20;s26;s26;s26;s24;s24;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.762761 0.000000 3.222999 3.939782 0.000000 2.560246 1.481463 3.204347 0.000000 4.519358 5.002728 1.345963 3.979269 0.000000 2.950604 2.470344 2.723461 1.444136 3.293494 0.000000 1.092815 2.218909 2.986169 2.743927 4.284690 3.361606 0.000000 2.287144 1.098211 4.615198 2.144628 5.637260 2.711569 3.068283 0.000000 2.941792 2.175303 2.964924 1.099883 3.649539 2.149719 2.693299 3.087598 0.000000 5.013171 5.327746 2.121603 4.203335 1.091511 3.212965 4.980319 5.796051 4.077259 0.000000 5.287282 5.773890 2.130345 4.728436 1.092124 4.241650 4.863953 6.514082 4.183888 1.870340 0.000000 3.886121 3.457451 2.668527 2.170570 2.761291 1.094458 4.119464 3.770171 2.483848 2.467111 3.651167 0.000000 3.273761 2.737832 3.576613 2.155263 4.138549 1.095666 3.961342 2.519607 3.096221 3.878146 5.156315 1.834865 0.000000 1.426679 2.566907 2.589125 2.791346 3.776648 2.419055 2.151973 2.790431 3.310272 4.072596 4.706442 3.243027 2.597041 0.000000 2.514132 3.229866 1.498974 2.741280 2.458179 1.909866 2.820621 3.601419 3.045215 2.665666 3.470011 2.288408 2.411268 1.407270 0.000000 3.443251 4.094172 2.157531 3.544522 2.637257 2.362923 3.874955 4.253954 3.952361 2.450082 3.707581 2.490962 2.532836 2.114150 1.094936 0.000000 4.470046 2.909610 5.007454 2.081524 5.428322 2.686199 4.736493 3.027094 2.591062 5.366847 6.112741 2.977067 2.893867 4.656631 4.521137 5.041857 0.000000 5.407600 4.122594 5.126407 3.039112 5.278107 3.858427 5.191609 4.740075 2.582085 5.440138 5.565693 3.708209 4.571914 5.749654 5.315480 5.984471 2.306343 0.000000 4.626787 3.262599 5.891612 3.195716 6.479037 3.209863 5.354123 2.549597 4.196816 6.236588 7.397821 3.845832 2.557016 4.580802 4.834492 5.074213 2.340301 4.646637 0.000000 7.590299 5.915107 8.058319 5.282778 8.221788 5.691641 7.878567 5.770400 5.642541 7.959308 8.798580 5.706280 5.625974 7.770894 7.595639 7.928946 3.202572 3.961497 3.954987 0.000000 6.458764 4.805675 6.942780 4.130373 7.174337 4.576990 6.742317 4.718013 4.520706 6.964250 7.784484 4.651601 4.570094 6.639509 6.472796 6.854627 2.049801 3.098895 3.100521 1.152810 0.000000 3.032041 3.960419 1.394679 3.536306 2.413872 3.589507 2.361970 4.828948 3.039084 3.398331 2.695326 3.742097 4.490551 2.961723 2.468707 3.346847 5.487016 5.325218 6.536126 8.598262 7.469123 0.000000 2.151085 3.085663 3.506565 3.472563 4.562471 2.905270 3.087585 2.905485 4.193430 4.663411 5.559935 3.760367 2.646703 1.096431 2.121608 2.344105 5.063414 6.482363 4.456213 8.008268 6.920853 4.013491 0.000000 2.581892 1.399190 4.894314 2.442674 5.963743 3.730253 2.626352 2.073341 2.685268 6.422518 6.577718 4.602123 4.078857 3.757277 4.456653 5.405173 3.404341 4.177428 4.057032 6.062095 5.036460 4.576077 4.321183 0.000000 1.095994 2.280074 4.245911 3.443473 5.559628 3.871166 1.830011 2.475841 3.905038 6.035438 6.326391 4.873552 3.977348 2.132709 3.444010 4.246227 5.150996 6.251709 4.960423 8.130560 7.036991 3.962951 2.416206 2.788811 0.000000 9.025639 7.333969 9.478070 6.736669 9.577358 7.115388 9.317635 7.142988 7.071450 9.266682 10.119665 7.080575 7.002417 9.206137 9.023106 9.311438 4.656792 5.210944 5.201154 1.454247 2.607055 10.029909 9.403045 7.409375 9.530442 0.000000 9.442461 7.718790 9.952908 7.165256 10.075933 7.714995 9.639298 7.624536 7.379587 9.856720 10.542824 7.695860 7.707675 9.756353 9.601713 9.984413 5.130215 5.326146 5.928565 2.098902 3.153320 10.381831 10.032903 7.606917 9.934903 1.098043 0.000000 9.330951 7.634090 10.034343 7.194377 10.210565 7.532091 9.724850 7.294428 7.658551 9.869284 10.831345 7.600465 7.272181 9.504449 9.434986 9.682657 5.136880 6.036846 5.205534 2.099854 3.155794 10.609724 9.586808 7.724471 9.736654 1.097977 1.789631 0.000000 9.580747 7.952463 9.704143 7.194341 9.654722 7.411208 9.863227 7.787321 7.492819 9.253878 10.160197 7.224071 7.311043 9.631411 9.303697 9.501220 5.138375 5.542010 5.741215 2.098951 3.153879 10.355278 9.831321 8.148945 10.163397 1.098073 1.787227 1.788476 0.000000 2.917352 2.078424 5.655523 3.364108 6.805144 4.540315 3.063528 2.398741 3.678440 7.277337 7.437533 5.486099 4.740125 4.193976 5.116806 6.037884 4.227659 5.124369 4.490783 6.666406 5.706261 5.256020 4.605896 1.013419 2.726033 7.951088 8.122800 8.160657 8.764454 0.000000 2.946860 2.067391 4.777926 2.663547 5.790535 4.044742 2.591882 2.969878 2.470614 6.371244 6.252109 4.760642 4.615512 4.148565 4.658770 5.684946 3.700840 3.868826 4.818774 6.334217 5.318601 4.257159 4.895064 1.016563 3.311450 7.670468 7.768232 8.104017 8.376055 1.709996 0.000000 2.738934 4.054254 2.040453 3.983763 3.192137 4.051250 2.092120 4.847779 3.658048 4.107174 3.537001 4.398667 4.800584 2.751147 2.671783 3.528619 6.036567 6.100451 6.817530 9.212682 8.067016 1.018461 3.726900 4.634828 3.474439 10.659853 11.022754 11.170540 11.045988 5.146165 4.404552 0.000000 3.997921 4.832964 2.035538 4.302507 2.563759 4.399363 3.211758 5.758837 3.617742 3.648657 2.406771 4.373004 5.363897 3.973440 3.366177 4.135237 6.127825 5.606262 7.389119 9.132851 8.033285 1.016900 5.013680 5.305999 4.895313 10.535519 10.830239 11.188889 10.816254 6.005496 4.833964 1.686345 0.000000 C10H17Cl2N3Pd C1 1 C1 1 C1 1 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 0 339.45310000000006 AuxInfo=1/1/N:6,5,4,14,15,1,3,2,22,24;26,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:33CCC3CC3C3HHHHHHHC3C3HPdClClC2N2NHNHCHHHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s14;s15;s4;s17;s17;;s17s20;s3;s14;s2;s1;s20;s26;s26;s26;s24;s24;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5943109 0.2026276 0.1837270 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 46. Keep R1 ints in memory in canonical form, NReq=1587335874. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 96 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 1.42D-01 9.59D-02. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 2.20D-02 3.87D-02. 96 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 5.58D-04 3.73D-03. 96 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 5.26D-06 3.58D-04. 96 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 3.46D-08 3.11D-05. 96 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.20D-10 1.65D-06. 70 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 3.63D-13 6.75D-08. 13 vectors produced by pass 7 Test12= 1.94D-14 1.00D-09 XBig12= 1.14D-15 4.48D-09. InvSVY: IOpt=1 It= 1 EMax= 3.33D-16 Solved reduced A of dimension 659 with 102 vectors. End of Minotr F.D. properties file 721 does not exist. 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 6 6 6 6 6 6 1 1 1 1 1 1 1 6 6 1 46 17 17 6 7 7 1 7 1 6 1 1 1 1 1 1 1 -0.000420003 -0.000686166 0.002340721 0.003323541 0.002735274 0.002548503 0.000513378 -0.003374087 0.002241640 0.000927822 0.002172995 -0.000047126 0.000493662 0.002663306 -0.000618952 -0.004961134 0.000579626 0.002976033 -0.001107346 -0.000234052 -0.001368330 0.000136817 -0.001274095 -0.000617912 -0.000842474 0.000119431 0.002874076 -0.000811018 -0.000014483 0.000163533 0.001021720 0.000017057 0.001182466 0.000436971 -0.000019725 -0.000088469 0.000160947 0.000206139 0.000063335 0.002692154 -0.003876631 -0.003707781 0.003158969 0.002162203 0.000620626 -0.000519061 -0.000193611 0.000107841 -0.000476640 -0.002110325 0.000372733 -0.001186030 0.001822940 -0.001434556 -0.000010420 0.000413217 -0.000616562 0.000264690 0.000131054 -0.000118648 0.000407342 0.000040701 0.000184862 -0.014653701 0.007143189 -0.013062701 -0.000249972 -0.000245481 -0.000321370 -0.009834640 -0.004314853 -0.018373973 -0.000220507 0.000065822 0.000397762 0.000022249 -0.000022036 -0.000001519 -0.000005845 -0.000003043 -0.000002841 -0.000015902 -0.000005977 0.000003889 -0.000018281 -0.000006088 0.000006608 0.002364049 0.011496108 0.005188312 0.005417485 -0.009564876 0.010063843 0.014476917 0.007866187 0.001088995 -0.000485740 -0.013689721 0.007954962 0.018373973 0.004468136 6 -1601.85582780 PT78458.200S Wed May 4 23:49:32 2022 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 15 17 18 19 20 21 22 24 26 C C C C C C C C Pd Cl Cl C N N N C 0.133488 0.060331 -0.037169 -0.092657 0.026765 0.207640 -0.027434 -0.007897 -0.088144 -0.332233 -0.334202 -0.279250 0.205598 0.130548 0.109235 0.325380 -0.00000 -100.22613 -100.21949 -14.14137 -14.11798 -14.09772 -10.12419 -10.11374 -10.10822 -10.10467 -10.10402 -10.09341 -10.08972 -10.07074 -10.04312 -10.04122 -9.07060 -9.06416 -7.09470 -7.08887 -7.08661 -7.08650 -7.07987 -7.07970 -3.39100 -2.12686 -2.12218 -2.08722 -0.96855 -0.96252 -0.94139 -0.87733 -0.82378 -0.79953 -0.79828 -0.74648 -0.73440 -0.72473 -0.67675 -0.64570 -0.61952 -0.59543 -0.57004 -0.56143 -0.54730 -0.54153 -0.52537 -0.51554 -0.51544 -0.51386 -0.50825 -0.47775 -0.46714 -0.45122 -0.44707 -0.43560 -0.42272 -0.41526 -0.40960 -0.40805 -0.40366 -0.39071 -0.36726 -0.35564 -0.32896 -0.32328 -0.30772 -0.28907 -0.28308 -0.28002 -0.27359 -0.26572 -0.25784 -0.24593 -0.24212 -0.23122 -0.06908 0.00064 0.02955 0.04314 0.04792 0.07933 0.08210 0.09256 0.09532 0.10455 0.12117 0.12901 0.13553 0.14222 0.14868 0.15493 0.16532 0.16610 0.16717 0.17381 0.18404 0.19143 0.19833 0.20089 0.20838 0.21088 0.21495 0.22831 0.23645 0.26116 0.28257 0.29696 0.30715 0.31785 0.32089 0.33607 0.34311 0.37492 0.38103 0.39610 0.41049 0.41832 0.44701 0.45461 0.45746 0.46924 0.47446 0.47704 0.49995 0.50505 0.51285 0.51733 0.52560 0.53135 0.53267 0.55297 0.56473 0.57958 0.59612 0.59962 0.60027 0.61195 0.61424 0.62699 0.63849 0.65180 0.65824 0.66236 0.66537 0.66576 0.66841 0.67514 0.68414 0.69248 0.69774 0.70190 0.70676 0.71133 0.71452 0.72016 0.73152 0.73646 0.74532 0.75162 0.75766 0.76058 0.78112 0.78685 0.81385 0.82303 0.83169 0.84362 0.84655 0.85233 0.86972 0.87453 0.87872 0.89624 0.90517 0.90813 0.91700 0.92074 0.92183 0.92631 0.93112 0.93234 0.94505 0.95710 0.96556 0.98532 0.99803 1.02413 1.04482 1.04655 1.05846 1.06222 1.07208 1.08995 1.09425 1.12227 1.13542 1.15151 1.15599 1.16673 1.18955 1.19641 1.21256 1.22349 1.24456 1.25714 1.26457 1.27390 1.29155 1.31197 1.32370 1.34353 1.35155 1.36589 1.37233 1.39430 1.44155 1.46320 1.47372 1.49830 1.50148 1.51423 1.54945 1.55457 1.55924 1.58255 1.59820 1.60966 1.61203 1.61620 1.63563 1.64722 1.65604 1.69874 1.70896 1.72330 1.73253 1.74303 1.75834 1.75842 1.77223 1.79059 1.79707 1.80629 1.81081 1.82357 1.83618 1.83745 1.86439 1.86529 1.87507 1.89443 1.89997 1.91348 1.93033 1.93743 1.95378 1.96858 1.98847 1.99299 2.01091 2.01809 2.02530 2.04308 2.06649 2.07247 2.08052 2.10519 2.11976 2.13685 2.14630 2.15540 2.15756 2.17416 2.18130 2.21013 2.22108 2.22622 2.23716 2.24295 2.25664 2.27403 2.29287 2.32125 2.34074 2.34880 2.35475 2.36122 2.38078 2.38131 2.38804 2.39385 2.40633 2.41363 2.42118 2.43863 2.44416 2.45913 2.46947 2.51778 2.55283 2.57499 2.58619 2.59734 2.62385 2.65002 2.68307 2.70843 2.74197 2.75627 2.75802 2.76902 2.77563 2.79637 2.80428 2.82072 2.84238 2.88278 2.91118 2.91589 2.93082 2.94365 2.98239 2.98567 2.99286 3.01113 3.04257 3.06482 3.16908 3.18931 3.25783 3.32536 3.36368 3.41195 51.42381 1-A. 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 33 C C C C C C H H H H H H H C C H Pd Cl Cl C N N H N H C H H H H H H H 0.081704 0.034978 -0.035539 -0.114486 -0.036939 0.090516 0.002870 0.018605 0.029356 0.011255 0.000275 0.067068 0.048446 -0.050920 -0.035884 0.026209 -0.082729 -0.315369 -0.333661 -0.276501 0.209485 -0.089536 0.035102 -0.107088 0.015605 0.086067 0.081011 0.080903 0.079622 0.116398 0.125004 0.125286 0.112890 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 309.619 22.562 271.938 9.113 -3.688 225.959 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] -2.2524 -1.2994 0.5481 2.6575 -64.1945 -131.2479 -118.8136 6.3119 -8.0628 -9.4108 40.5575 -26.4959 -14.0616 6.3119 -8.0628 -9.4108 270.3916 -7.6930 27.3482 -16.7046 37.2850 9.1644 4.3755 -9.5431 12.8424 -14.5339 -3834.1433 -1487.6186 -822.7313 54.3180 -276.9430 -11.7713 -38.9515 -48.9320 -36.5576 -1107.8479 -1066.7024 -379.0533 30.7081 -33.9356 27.6877 (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)|(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)|(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)|(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)|(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)|(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)|(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)|(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) 0 1-A -1601.8558278 8.66E-9 5.873E-7 30.6642332,-17.1559282,-13.508305,6.932485,-0.6805861,7.2890592 C01 [X(C10H17Cl2N3Pd1)] 0.8920317 0.5451982 0.013117 0.000000321 -0.000000632 0.000001099 0.000000402 -0.000000067 -0.000000727 -0.000000712 -0.000000340 0.000000433 0.000000015 -0.000000267 0.000000032 -0.000000605 -0.000000311 -0.000000065 -0.000000011 0.000000004 0.000000048 0.000000194 -0.000000356 0.000000310 0.000000186 0.000000057 0.000000561 0.000000254 -0.000000430 0.000000131 -0.000000301 -0.000000072 -0.000000218 -0.000000612 -0.000000424 -0.000000329 -0.000000203 0.000000205 -0.000000164 0.000000625 0.000000371 -0.000000016 -0.000000427 -0.000000725 0.000000054 0.000000207 -0.000000309 -0.000000777 0.000000516 0.000000003 0.000000132 0.000000143 -0.000000397 0.000000252 -0.000000749 0.000000422 -0.000000524 0.000000476 0.000000503 0.000000190 -0.000000610 0.000002919 -0.000000847 0.000000485 0.000000273 0.000000464 -0.000000500 -0.000000565 0.000000144 0.000000653 -0.000000119 0.000000449 0.000000125 -0.000000569 0.000000650 0.000000513 -0.000000476 0.000000286 -0.000000274 0.000000350 -0.000001782 0.000000732 0.000001211 -0.000000428 -0.000000615 0.000001539 0.000000257 -0.000000626 0.000000765 -0.000000051 0.000000207 -0.000000288 0.000000422 0.000000252 -0.000000450 0.000000269 0.000000132 -0.000001139 -0.000000047 -0.000000191 -0.000000684 -0.000000205 339.45310000000006 AuxInfo=1/1/N:6,5,4,14,15,1,3,2,22,24;26,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:33CCC3CC3C3HHHHHHHC3C3HPdClClC2N2NHNHCHHHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s14;s15;s4;s17;s17;;s17s20;s3;s14;s2;s1;s20;s26;s26;s26;s24;s24;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-2-36 SEFOFDAU Title Card Required ES64L-G16RevC.01 93 C1[X(C10H17Cl2N3Pd)] RMN15 def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15/def2SVP 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 0 339.45310000000006 AuxInfo=1/1/N:6,5,4,14,15,1,3,2,22,24;26,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:33CCC3CC3C3HHHHHHHC3C3HPdClClC2N2NHNHCHHHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s14;s15;s4;s17;s17;;s17s20;s3;s14;s2;s1;s20;s26;s26;s26;s24;s24;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Title Card Required 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 14 14 15 17 17 17 20 20 22 22 24 24 26 26 26 2 7 14 25 4 8 24 5 15 22 6 9 17 10 11 12 13 15 23 16 18 19 21 21 26 32 33 30 31 27 28 29 1.7628 1.0928 1.4267 1.096 1.4815 1.0982 1.3992 1.346 1.499 1.3947 1.4441 1.0999 2.0815 1.0915 1.0921 1.0945 1.0957 1.4073 1.0964 1.0949 2.3063 2.3403 2.0498 1.1528 1.4542 1.0185 1.0169 1.0134 1.0166 1.098 1.098 1.0981 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 7 7 14 1 1 1 4 4 8 5 5 15 2 2 2 6 6 9 3 3 10 4 4 12 1 1 15 3 3 14 4 4 18 19 3 3 32 2 2 30 20 20 20 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 14 14 14 15 15 15 17 17 17 17 22 22 22 24 24 24 26 26 26 26 26 26 7 14 25 14 25 25 4 8 24 8 24 24 15 22 22 6 9 17 9 17 17 10 11 11 12 13 13 15 23 23 14 16 16 18 19 21 21 32 33 33 30 31 31 27 28 29 28 29 29 99.2905 106.7108 103.3199 116.7055 113.456 114.802 103.8786 103.7099 108.9401 111.6148 115.9514 111.6726 119.4529 123.4608 117.0653 115.2071 114.0378 108.3179 114.6713 97.6218 104.8189 120.6564 121.4524 117.8574 116.8557 115.4349 113.8151 125.0327 116.3703 115.2969 125.9399 111.6139 114.7528 87.5182 92.3697 90.4984 89.6091 114.5659 114.2323 111.8947 118.0848 116.8079 114.7824 109.8581 109.9384 109.8602 109.1634 108.9402 109.0573 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A50 A51 A52 A53 A54 A55 A56 A57 4 18 21 17 4 18 21 17 17 17 20 21 17 17 20 21 21 19 26 20 21 19 26 20 19 21 19 19 19 21 19 19 -1 -1 -1 -1 -2 -2 -2 -2 181.9788 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1075 180.1157 180.1113 181.4633 179.8199 180.0249 180.7593 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 7 7 7 14 14 14 25 25 25 2 2 7 7 25 25 1 1 1 8 8 8 24 24 24 1 1 4 4 8 8 15 15 22 22 5 5 22 22 5 5 15 15 2 2 9 9 17 17 2 2 6 6 9 9 1 1 23 23 18 18 18 19 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 14 14 14 14 17 17 17 17 17 17 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 24 24 24 24 24 24 5 5 5 5 15 15 15 15 22 22 22 22 6 6 6 6 6 6 17 17 17 17 17 17 15 15 15 15 26 26 26 26 26 26 4 8 24 4 8 24 4 8 24 15 23 15 23 15 23 6 9 17 6 9 17 6 9 17 30 31 30 31 30 31 10 11 10 11 14 16 14 16 32 33 32 33 12 13 12 13 12 13 18 19 18 19 18 19 3 16 3 16 27 28 29 27 28 29 -71.8307 171.3712 52.3189 49.8085 -66.9895 173.9582 171.219 54.421 -64.6313 -71.0842 87.3539 38.7754 -162.7865 175.1047 -26.4572 -59.3952 76.2563 -167.4699 51.7356 -172.6129 -56.339 -178.8727 -43.2212 73.0527 69.1067 -74.2119 -174.2111 42.4703 -44.8473 171.8341 -3.39 178.7707 174.893 -2.9464 -179.244 -31.7331 2.3646 149.8756 136.7916 5.8433 -44.8874 -175.8357 173.6762 -48.4225 38.3064 176.2078 -71.9018 65.9995 -125.0221 54.8004 115.181 -64.9965 -2.9198 176.9027 -42.2956 171.0641 159.062 12.4217 44.0222 164.0347 -75.7703 -135.7971 -15.7845 104.4104 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. saddle point 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. -0.07310 0.00002 0.00190 0.00326 0.00388 0.00475 0.00588 0.00979 0.01166 0.01486 0.01616 0.01777 0.02040 0.02115 0.02174 0.02350 0.02553 0.02633 0.02696 0.02778 0.02992 0.03508 0.03548 0.03904 0.04218 0.04609 0.04824 0.04843 0.05410 0.05653 0.05808 0.06603 0.07555 0.07856 0.08375 0.08550 0.09617 0.09761 0.10344 0.10685 0.10712 0.10821 0.11025 0.11192 0.11373 0.11840 0.12073 0.12251 0.12345 0.12390 0.13068 0.13173 0.13687 0.14304 0.14367 0.15265 0.15296 0.17118 0.18190 0.19400 0.20493 0.24371 0.26279 0.28510 0.33447 0.34943 0.35334 0.35495 0.35670 0.35703 0.35790 0.35896 0.36079 0.36152 0.36302 0.36692 0.37031 0.37278 0.37570 0.39150 0.41277 0.44047 0.44391 0.46777 0.47325 0.47516 0.48448 0.48604 0.57944 0.62871 0.68628 1.35845 1.37451 R1 D45 A20 D43 D48 1 0.38025 0.28149 0.22885 0.20212 -0.19102 D55 D22 R11 A2 D47 Angle between quadratic step and forces= 87.47 degrees. 1 2 0.00044266 0.00000034 0.00000033 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 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 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 3.33114 2.06512 2.69603 2.07113 2.79956 2.07532 2.64409 2.54350 2.83265 2.63556 2.72902 2.07848 3.93351 2.06266 2.06382 2.06823 2.07051 2.65935 2.07195 2.06913 4.35836 4.42253 3.87356 2.17849 2.74813 1.92461 1.92166 1.91508 1.92103 2.07500 2.07488 2.07506 1.73295 1.86246 1.80327 2.03689 1.98018 2.00367 1.81302 1.81008 1.90136 1.94805 2.02373 1.94905 2.08485 2.15480 2.04318 2.01074 1.99033 1.89050 2.00139 1.70382 1.82944 2.10585 2.11974 2.05700 2.03952 2.01472 1.98645 2.18223 2.03104 2.01231 2.19807 1.94803 2.00281 1.52748 1.61216 1.57950 1.56397 1.99955 1.99373 1.95293 2.06097 2.03868 2.00333 1.91739 1.91879 1.91742 1.90526 1.90137 1.90341 3.17613 3.14347 3.14361 3.14354 3.16713 3.13845 3.14203 3.15485 -1.25368 2.99099 0.91314 0.86932 -1.16919 3.03614 2.98834 0.94983 -1.12803 -1.24065 1.52461 0.67676 -2.84116 3.05615 -0.46176 -1.03664 1.33092 -2.92290 0.90296 -3.01266 -0.98330 -3.12192 -0.75435 1.27501 1.20614 -1.29524 -3.04056 0.74125 -0.78273 2.99907 -0.05917 3.12014 3.05246 -0.05142 -3.12840 -0.55385 0.04127 2.61582 2.38746 0.10198 -0.78343 -3.06891 3.03122 -0.84513 0.66857 3.07541 -1.25492 1.15191 -2.18205 0.95645 2.01029 -1.13440 -0.05096 3.08753 -0.73820 2.98563 2.77616 0.21680 0.76833 2.86295 -1.32244 -2.37011 -0.27549 1.82231 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 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0.00161 0.00161 0.00168 3.33112 2.06512 2.69604 2.07113 2.79956 2.07532 2.64409 2.54350 2.83265 2.63556 2.72902 2.07848 3.93351 2.06266 2.06382 2.06823 2.07051 2.65935 2.07195 2.06913 4.35835 4.42253 3.87356 2.17849 2.74813 1.92461 1.92166 1.91508 1.92103 2.07500 2.07488 2.07506 1.73295 1.86246 1.80328 2.03689 1.98018 2.00367 1.81303 1.81008 1.90136 1.94804 2.02373 1.94905 2.08485 2.15480 2.04317 2.01074 1.99034 1.89050 2.00139 1.70382 1.82944 2.10585 2.11974 2.05700 2.03952 2.01472 1.98644 2.18223 2.03105 2.01231 2.19806 1.94804 2.00282 1.52748 1.61216 1.57948 1.56398 1.99955 1.99373 1.95293 2.06096 2.03868 2.00333 1.91736 1.91881 1.91743 1.90525 1.90136 1.90342 3.17614 3.14347 3.14367 3.14360 3.16713 3.13845 3.14203 3.15483 -1.25371 2.99097 0.91311 0.86929 -1.16922 3.03612 2.98831 0.94980 -1.12805 -1.24064 1.52464 0.67678 -2.84113 3.05616 -0.46175 -1.03663 1.33093 -2.92288 0.90298 -3.01264 -0.98327 -3.12191 -0.75435 1.27503 1.20616 -1.29520 -3.04053 0.74130 -0.78271 2.99911 -0.05917 3.12013 3.05246 -0.05142 -3.12847 -0.55391 0.04119 2.61575 2.38747 0.10200 -0.78342 -3.06888 3.03124 -0.84512 0.66859 3.07542 -1.25491 1.15192 -2.18206 0.95644 2.01028 -1.13440 -0.05097 3.08753 -0.73817 2.98565 2.77617 0.21681 0.76995 2.86456 -1.32076 -2.36850 -0.27388 1.82399 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000004 0.000000 0.002823 0.000443 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -5.442915e-10 Optimization completed on the basis of negligible forces. -- 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 14 14 15 17 17 17 20 20 22 22 24 24 26 26 26 2 7 14 25 4 8 24 5 15 22 6 9 17 10 11 12 13 15 23 16 18 19 21 21 26 32 33 30 31 27 28 29 1.7628 1.0928 1.4267 1.096 1.4815 1.0982 1.3992 1.346 1.499 1.3947 1.4441 1.0999 2.0815 1.0915 1.0921 1.0945 1.0957 1.4073 1.0964 1.0949 2.3063 2.3403 2.0498 1.1528 1.4542 1.0185 1.0169 1.0134 1.0166 1.098 1.098 1.0981 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 2 2 2 7 7 14 1 1 1 4 4 8 5 5 15 2 2 2 6 6 9 3 3 10 4 4 12 1 1 15 3 3 14 4 4 18 19 3 3 32 2 2 30 20 20 20 27 27 28 1 1 1 1 1 1 2 2 2 2 2 2 3 3 3 4 4 4 4 4 4 5 5 5 6 6 6 14 14 14 15 15 15 17 17 17 17 22 22 22 24 24 24 26 26 26 26 26 26 7 14 25 14 25 25 4 8 24 8 24 24 15 22 22 6 9 17 9 17 17 10 11 11 12 13 13 15 23 23 14 16 16 18 19 21 21 32 33 33 30 31 31 27 28 29 28 29 29 99.2905 106.7108 103.3199 116.7055 113.456 114.802 103.8786 103.7099 108.9401 111.6148 115.9514 111.6726 119.4529 123.4608 117.0653 115.2071 114.0378 108.3179 114.6713 97.6218 104.8189 120.6564 121.4524 117.8574 116.8557 115.4349 113.8151 125.0327 116.3703 115.2969 125.9399 111.6139 114.7528 87.5182 92.3697 90.4984 89.6091 114.5659 114.2323 111.8947 118.0848 116.8079 114.7824 109.8581 109.9384 109.8602 109.1634 108.9402 109.0573 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A50 A51 A52 A53 A54 A55 A56 4 18 21 17 4 18 21 17 17 20 21 17 17 20 21 19 26 20 21 19 26 19 21 19 19 19 21 19 -1 -1 -1 -1 -2 -2 -2 181.9788 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1075 180.1157 180.1113 181.4633 179.8199 180.0249 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 7 7 7 14 14 14 25 25 25 2 2 7 7 25 25 1 1 1 8 8 8 24 24 24 1 1 4 4 8 8 15 15 22 22 5 5 22 22 5 5 15 15 2 2 9 9 17 17 2 2 6 6 9 9 1 1 23 23 18 18 18 19 19 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 14 14 14 14 17 17 17 17 17 2 2 2 2 2 2 2 2 2 14 14 14 14 14 14 4 4 4 4 4 4 4 4 4 24 24 24 24 24 24 5 5 5 5 15 15 15 15 22 22 22 22 6 6 6 6 6 6 17 17 17 17 17 17 15 15 15 15 26 26 26 26 26 4 8 24 4 8 24 4 8 24 15 23 15 23 15 23 6 9 17 6 9 17 6 9 17 30 31 30 31 30 31 10 11 10 11 14 16 14 16 32 33 32 33 12 13 12 13 12 13 18 19 18 19 18 19 3 16 3 16 27 28 29 27 28 -71.8307 171.3712 52.3189 49.8085 -66.9895 173.9582 171.219 54.421 -64.6313 -71.0842 87.3539 38.7754 -162.7865 175.1047 -26.4572 -59.3952 76.2563 -167.4699 51.7356 -172.6129 -56.339 -178.8727 -43.2212 73.0527 69.1067 -74.2119 -174.2111 42.4703 -44.8473 171.8341 -3.39 178.7707 174.893 -2.9464 -179.244 -31.7331 2.3646 149.8756 136.7916 5.8433 -44.8874 -175.8357 173.6762 -48.4225 38.3064 176.2078 -71.9018 65.9995 -125.0221 54.8004 115.181 -64.9965 -2.9198 176.9027 -42.2956 171.0641 159.062 12.4217 44.0222 164.0347 -75.7703 -135.7971 -15.7845 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 def2SVP (5D, 7F) 354 A 334 A 334 583 354 75 75 1562.3624018135 33 33 33 1.00e+00 60 F 0.000000 1.762761 0.000000 3.222999 3.939782 0.000000 2.560246 1.481463 3.204347 0.000000 4.519358 5.002728 1.345963 3.979269 0.000000 2.950604 2.470344 2.723461 1.444136 3.293494 0.000000 1.092815 2.218909 2.986169 2.743927 4.284690 3.361606 0.000000 2.287144 1.098211 4.615198 2.144628 5.637260 2.711569 3.068283 0.000000 2.941792 2.175303 2.964924 1.099883 3.649539 2.149719 2.693299 3.087598 0.000000 5.013171 5.327746 2.121603 4.203335 1.091511 3.212965 4.980319 5.796051 4.077259 0.000000 5.287282 5.773890 2.130345 4.728436 1.092124 4.241650 4.863953 6.514082 4.183888 1.870340 0.000000 3.886121 3.457451 2.668527 2.170570 2.761291 1.094458 4.119464 3.770171 2.483848 2.467111 3.651167 0.000000 3.273761 2.737832 3.576613 2.155263 4.138549 1.095666 3.961342 2.519607 3.096221 3.878146 5.156315 1.834865 0.000000 1.426679 2.566907 2.589125 2.791346 3.776648 2.419055 2.151973 2.790431 3.310272 4.072596 4.706442 3.243027 2.597041 0.000000 2.514132 3.229866 1.498974 2.741280 2.458179 1.909866 2.820621 3.601419 3.045215 2.665666 3.470011 2.288408 2.411268 1.407270 0.000000 3.443251 4.094172 2.157531 3.544522 2.637257 2.362923 3.874955 4.253954 3.952361 2.450082 3.707581 2.490962 2.532836 2.114150 1.094936 0.000000 4.470046 2.909610 5.007454 2.081524 5.428322 2.686199 4.736493 3.027094 2.591062 5.366847 6.112741 2.977067 2.893867 4.656631 4.521137 5.041857 0.000000 5.407600 4.122594 5.126407 3.039112 5.278107 3.858427 5.191609 4.740075 2.582085 5.440138 5.565693 3.708209 4.571914 5.749654 5.315480 5.984471 2.306343 0.000000 4.626787 3.262599 5.891612 3.195716 6.479037 3.209863 5.354123 2.549597 4.196816 6.236588 7.397821 3.845832 2.557016 4.580802 4.834492 5.074213 2.340301 4.646637 0.000000 7.590299 5.915107 8.058319 5.282778 8.221788 5.691641 7.878567 5.770400 5.642541 7.959308 8.798580 5.706280 5.625974 7.770894 7.595639 7.928946 3.202572 3.961497 3.954987 0.000000 6.458764 4.805675 6.942780 4.130373 7.174337 4.576990 6.742317 4.718013 4.520706 6.964250 7.784484 4.651601 4.570094 6.639509 6.472796 6.854627 2.049801 3.098895 3.100521 1.152810 0.000000 3.032041 3.960419 1.394679 3.536306 2.413872 3.589507 2.361970 4.828948 3.039084 3.398331 2.695326 3.742097 4.490551 2.961723 2.468707 3.346847 5.487016 5.325218 6.536126 8.598262 7.469123 0.000000 2.151085 3.085663 3.506565 3.472563 4.562471 2.905270 3.087585 2.905485 4.193430 4.663411 5.559935 3.760367 2.646703 1.096431 2.121608 2.344105 5.063414 6.482363 4.456213 8.008268 6.920853 4.013491 0.000000 2.581892 1.399190 4.894314 2.442674 5.963743 3.730253 2.626352 2.073341 2.685268 6.422518 6.577718 4.602123 4.078857 3.757277 4.456653 5.405173 3.404341 4.177428 4.057032 6.062095 5.036460 4.576077 4.321183 0.000000 1.095994 2.280074 4.245911 3.443473 5.559628 3.871166 1.830011 2.475841 3.905038 6.035438 6.326391 4.873552 3.977348 2.132709 3.444010 4.246227 5.150996 6.251709 4.960423 8.130560 7.036991 3.962951 2.416206 2.788811 0.000000 9.025639 7.333969 9.478070 6.736669 9.577358 7.115388 9.317635 7.142988 7.071450 9.266682 10.119665 7.080575 7.002417 9.206137 9.023106 9.311438 4.656792 5.210944 5.201154 1.454247 2.607055 10.029909 9.403045 7.409375 9.530442 0.000000 9.442461 7.718790 9.952908 7.165256 10.075933 7.714995 9.639298 7.624536 7.379587 9.856720 10.542824 7.695860 7.707675 9.756353 9.601713 9.984413 5.130215 5.326146 5.928565 2.098902 3.153320 10.381831 10.032903 7.606917 9.934903 1.098043 0.000000 9.330951 7.634090 10.034343 7.194377 10.210565 7.532091 9.724850 7.294428 7.658551 9.869284 10.831345 7.600465 7.272181 9.504449 9.434986 9.682657 5.136880 6.036846 5.205534 2.099854 3.155794 10.609724 9.586808 7.724471 9.736654 1.097977 1.789631 0.000000 9.580747 7.952463 9.704143 7.194341 9.654722 7.411208 9.863227 7.787321 7.492819 9.253878 10.160197 7.224071 7.311043 9.631411 9.303697 9.501220 5.138375 5.542010 5.741215 2.098951 3.153879 10.355278 9.831321 8.148945 10.163397 1.098073 1.787227 1.788476 0.000000 2.917352 2.078424 5.655523 3.364108 6.805144 4.540315 3.063528 2.398741 3.678440 7.277337 7.437533 5.486099 4.740125 4.193976 5.116806 6.037884 4.227659 5.124369 4.490783 6.666406 5.706261 5.256020 4.605896 1.013419 2.726033 7.951088 8.122800 8.160657 8.764454 0.000000 2.946860 2.067391 4.777926 2.663547 5.790535 4.044742 2.591882 2.969878 2.470614 6.371244 6.252109 4.760642 4.615512 4.148565 4.658770 5.684946 3.700840 3.868826 4.818774 6.334217 5.318601 4.257159 4.895064 1.016563 3.311450 7.670468 7.768232 8.104017 8.376055 1.709996 0.000000 2.738934 4.054254 2.040453 3.983763 3.192137 4.051250 2.092120 4.847779 3.658048 4.107174 3.537001 4.398667 4.800584 2.751147 2.671783 3.528619 6.036567 6.100451 6.817530 9.212682 8.067016 1.018461 3.726900 4.634828 3.474439 10.659853 11.022754 11.170540 11.045988 5.146165 4.404552 0.000000 3.997921 4.832964 2.035538 4.302507 2.563759 4.399363 3.211758 5.758837 3.617742 3.648657 2.406771 4.373004 5.363897 3.973440 3.366177 4.135237 6.127825 5.606262 7.389119 9.132851 8.033285 1.016900 5.013680 5.305999 4.895313 10.535519 10.830239 11.188889 10.816254 6.005496 4.833964 1.686345 0.000000 C10H17Cl2N3Pd C1 1 C1 1 C1 1 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 0 339.45310000000006 AuxInfo=1/1/N:6,5,4,14,15,1,3,2,22,24;26,20,21;18;19;17/CRV:1.3,2.3,3.3,4.3,5.3,7.3;2.2,3.1;;;/rA:33CCC3CC3C3HHHHHHHC3C3HPdClClC2N2NHNHCHHHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s14;s15;s4;s17;s17;;s17s20;s3;s14;s2;s1;s20;s26;s26;s26;s24;s24;s22;s22;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.5943109 0.2026276 0.1837270 1 -1601.85582780 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=111111111111111111111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 46. Keep R1 ints in memory in canonical form, NReq=1587335867. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. Defaulting to unpruned grid for atomic number 46. There are 102 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 99 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 2.23D+02 5.12D+00. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 4.89D+01 1.44D+00. 99 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 1.81D+00 1.92D-01. 99 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 2.62D-02 2.08D-02. 99 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 1.50D-04 1.11D-03. 99 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 5.66D-07 6.27D-05. 71 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 1.78D-09 4.49D-06. 11 vectors produced by pass 7 Test12= 1.94D-14 1.00D-09 XBig12= 5.06D-12 1.88D-07. 3 vectors produced by pass 8 Test12= 1.94D-14 1.00D-09 XBig12= 1.31D-14 9.79D-09. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 679 with 102 vectors. Isotropic polarizability for W= 0.000000 207.15 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT4535.900S Wed May 4 23:59:22 2022 -100.22613 -100.21949 -14.14137 -14.11798 -14.09772 -10.12419 -10.11374 -10.10822 -10.10467 -10.10402 -10.09341 -10.08972 -10.07074 -10.04312 -10.04122 -9.07060 -9.06416 -7.09470 -7.08887 -7.08661 -7.08650 -7.07987 -7.07970 -3.39100 -2.12686 -2.12218 -2.08722 -0.96855 -0.96252 -0.94139 -0.87733 -0.82378 -0.79953 -0.79828 -0.74648 -0.73440 -0.72473 -0.67675 -0.64570 -0.61952 -0.59543 -0.57004 -0.56143 -0.54730 -0.54153 -0.52537 -0.51554 -0.51544 -0.51386 -0.50825 -0.47775 -0.46714 -0.45122 -0.44707 -0.43560 -0.42272 -0.41526 -0.40960 -0.40805 -0.40366 -0.39071 -0.36726 -0.35564 -0.32896 -0.32328 -0.30772 -0.28906 -0.28308 -0.28002 -0.27359 -0.26572 -0.25784 -0.24593 -0.24212 -0.23122 -0.06908 0.00064 0.02955 0.04314 0.04792 0.07933 0.08210 0.09256 0.09532 0.10455 0.12117 0.12901 0.13553 0.14222 0.14868 0.15493 0.16532 0.16610 0.16717 0.17381 0.18404 0.19143 0.19833 0.20089 0.20838 0.21088 0.21495 0.22831 0.23645 0.26116 0.28257 0.29696 0.30715 0.31785 0.32089 0.33607 0.34311 0.37492 0.38103 0.39610 0.41049 0.41832 0.44701 0.45461 0.45746 0.46924 0.47446 0.47704 0.49995 0.50505 0.51285 0.51733 0.52560 0.53135 0.53267 0.55297 0.56473 0.57958 0.59612 0.59962 0.60027 0.61195 0.61424 0.62699 0.63849 0.65180 0.65824 0.66236 0.66537 0.66576 0.66841 0.67514 0.68414 0.69248 0.69774 0.70190 0.70676 0.71133 0.71452 0.72016 0.73152 0.73646 0.74532 0.75162 0.75766 0.76058 0.78112 0.78685 0.81385 0.82303 0.83169 0.84362 0.84655 0.85233 0.86972 0.87453 0.87872 0.89624 0.90517 0.90813 0.91700 0.92074 0.92183 0.92631 0.93112 0.93234 0.94505 0.95710 0.96556 0.98532 0.99803 1.02413 1.04482 1.04655 1.05846 1.06222 1.07208 1.08995 1.09425 1.12227 1.13542 1.15151 1.15599 1.16673 1.18955 1.19641 1.21256 1.22349 1.24456 1.25714 1.26457 1.27390 1.29155 1.31197 1.32370 1.34353 1.35155 1.36589 1.37233 1.39430 1.44155 1.46320 1.47372 1.49830 1.50148 1.51423 1.54945 1.55457 1.55924 1.58255 1.59820 1.60966 1.61203 1.61620 1.63563 1.64722 1.65604 1.69874 1.70896 1.72330 1.73253 1.74303 1.75834 1.75842 1.77223 1.79059 1.79707 1.80629 1.81081 1.82357 1.83618 1.83745 1.86439 1.86529 1.87507 1.89443 1.89997 1.91348 1.93033 1.93743 1.95378 1.96858 1.98847 1.99299 2.01091 2.01809 2.02530 2.04308 2.06649 2.07247 2.08052 2.10519 2.11976 2.13685 2.14630 2.15540 2.15756 2.17416 2.18130 2.21013 2.22108 2.22622 2.23716 2.24295 2.25664 2.27403 2.29287 2.32125 2.34074 2.34880 2.35475 2.36122 2.38078 2.38131 2.38804 2.39385 2.40633 2.41363 2.42118 2.43863 2.44416 2.45913 2.46947 2.51778 2.55283 2.57499 2.58619 2.59734 2.62385 2.65002 2.68307 2.70843 2.74197 2.75627 2.75802 2.76902 2.77563 2.79637 2.80428 2.82072 2.84238 2.88278 2.91118 2.91589 2.93082 2.94365 2.98239 2.98567 2.99286 3.01113 3.04257 3.06482 3.16908 3.18931 3.25783 3.32536 3.36368 3.41195 51.42381 1-A. 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 33 C C C C C C H H H H H H H C C H Pd Cl Cl C N N H N H C H H H H H H H 0.081703 0.034978 -0.035538 -0.114487 -0.036940 0.090517 0.002870 0.018605 0.029356 0.011255 0.000275 0.067068 0.048446 -0.050920 -0.035884 0.026209 -0.082728 -0.315370 -0.333662 -0.276502 0.209486 -0.089536 0.035102 -0.107088 0.015605 0.086067 0.081011 0.080903 0.079622 0.116398 0.125004 0.125286 0.112890 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 15 17 18 19 20 21 22 24 26 C C C C C C C C Pd Cl Cl C N N N C 0.100178 0.053583 -0.035538 -0.085130 -0.025410 0.206031 -0.015818 -0.009675 -0.082728 -0.315370 -0.333662 -0.276502 0.209486 0.148640 0.134314 0.327602 -0.00000 268.823 7.894 189.030 4.931 -9.399 163.587 312.198 19.850 272.330 9.931 -6.106 237.533 -569.5584 -2.4095 -0.0021 -0.0018 -0.0015 4.4875 5.5425 16.3466 21.9117 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 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|A|A|A -569.5584 16.3168 21.8726 31.9527 33.0432 52.7509 62.4320 83.3800 103.3146 108.5919 133.6976 146.1108 172.9059 196.1253 215.8164 243.0725 244.4806 267.2005 277.8696 279.8020 308.4075 336.2790 362.1408 364.2032 375.3472 398.5383 406.3860 430.2954 446.3373 450.6794 464.0538 473.8480 535.9290 600.2586 637.6057 669.9684 680.9204 754.0478 819.8205 833.1902 849.6434 861.5911 907.6653 941.3193 970.9011 983.4091 1002.3455 1013.1425 1024.6843 1025.5972 1038.6171 1061.2742 1101.5109 1136.2415 1146.0047 1154.3606 1190.7889 1212.5330 1237.3253 1253.2215 1271.0470 1340.0574 1343.9043 1370.8321 1400.3240 1419.5521 1420.0475 1421.0020 1435.7071 1466.6022 1493.7629 1571.3748 1578.8942 1582.6945 1735.2228 2469.3751 3099.8749 3142.0760 3148.7868 3160.3290 3168.7749 3189.3214 3191.4077 3203.6317 3208.9558 3210.3463 3251.7270 3263.4820 3296.6594 3572.2136 3602.7783 3684.6743 3731.9762 8.1923 1.0147 5.9366 5.1653 4.1770 4.3365 4.4763 3.9270 6.1928 11.9617 7.2432 10.6340 6.9630 7.1510 5.7177 2.7308 4.1846 5.8027 2.2708 1.8218 15.8899 2.2242 3.4695 2.0620 4.5273 1.9665 2.0964 4.3098 2.9996 2.4720 3.0236 1.8416 2.7179 1.5495 1.8946 2.8303 1.9584 1.4986 1.6059 1.9504 1.3783 1.6021 1.6623 1.3643 1.5800 3.7594 1.2688 1.2782 1.4764 1.4738 1.1523 1.2698 1.3993 1.3970 1.2155 1.1946 1.2987 1.8064 1.8036 1.7142 1.3737 1.4808 1.2960 1.3127 1.1941 1.0362 1.0364 1.7784 1.3585 1.9256 2.3096 1.9719 1.2326 1.7356 5.9327 12.6237 1.0355 1.0884 1.0595 1.0588 1.0889 1.0863 1.0639 1.0928 1.1050 1.1054 1.1122 1.1154 1.1183 1.0494 1.0483 1.0980 1.1004 1.5658 0.0002 0.0017 0.0031 0.0027 0.0071 0.0103 0.0161 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