Gaussian 16 GINC-EXP-2-18 SEFOFDAU Title Card Required ES64L-G16RevC.01 11-May-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 33 33 75 75 334 (5D, 7F) def2SVP 93 93 C1[X(C11H17Cl2NOPd)] C1[X(C11H17Cl2NOPd)] RMN15 def2SVP FTS # opt=(calcfc,ts,noeigen) freq def2svp mn15 339.4498 0 1 AuxInfo=1/1/N:6,5,30,4,2,1,15,17,3,29;25,22,23;20;21;19/CRV:1.3,2.3,4.3,7.3,8.3,9.3;2.2,3.1;;;/rA:33CCC3CC3C3HHHHHHHHC3HC3HPdClClC2N2HCHHHOCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s4;s19;s19;;s19s22;s2;s22;s25;s25;s25;s3;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=d_35_c2_ome_scan56_pdconstrained_B_ts_clconstrained_release_B.log chk=d_35_c2_ome_scan56_pdconstrained_B_ts_clconstrained_release_B.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 15 15 17 19 19 19 22 22 25 25 25 29 30 30 30 2 7 11 15 4 8 24 5 17 29 6 9 19 10 12 13 14 16 17 18 20 21 23 23 25 26 27 28 30 31 32 33 1.5428 1.1075 1.0983 1.5045 1.5159 1.1012 1.1005 1.3934 1.4666 1.32 1.4451 1.0992 2.0598 1.0917 1.0919 1.0961 1.0954 1.0953 1.344 1.0969 2.305 2.3585 2.0893 1.1532 1.4545 1.1058 1.1064 1.1071 1.4264 1.095 1.102 1.0991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A50 2 2 2 7 7 11 1 1 1 4 4 8 5 5 17 2 2 2 6 6 9 3 3 10 4 4 13 1 1 16 3 3 15 4 4 20 21 22 22 22 26 26 27 3 29 29 29 31 31 32 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 15 15 15 17 17 17 19 19 19 19 25 25 25 25 25 25 29 30 30 30 30 30 30 7 11 15 11 15 15 4 8 24 8 24 24 17 29 29 6 9 19 9 19 19 10 12 12 13 14 14 16 17 17 15 18 18 20 21 23 23 26 27 28 27 28 28 30 31 32 33 32 33 33 109.8405 109.5267 116.171 104.5105 108.8989 107.2313 113.8773 110.9358 108.5747 109.9687 107.8354 105.2261 123.914 116.6055 119.4617 119.836 112.5461 113.4929 113.2742 89.9517 104.6554 117.8512 115.4067 116.7064 114.975 117.1415 114.2148 116.3292 127.8296 115.7859 127.7833 113.464 118.6356 87.5326 91.5049 91.4202 89.7221 109.769 109.7037 109.8108 109.1278 109.278 109.1333 120.323 106.538 108.7649 111.5547 109.7208 109.6886 110.4846 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A51 A52 A53 A54 A55 A56 A57 A58 4 20 23 19 4 20 23 19 19 19 22 23 19 19 22 23 23 21 25 22 23 21 25 22 21 23 31 21 21 23 31 21 -1 -1 -1 -1 -2 -2 -2 -2 181.227 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.1422 180.1052 180.1448 182.6051 183.8686 179.8941 181.6871 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 7 7 7 11 11 11 15 15 15 2 2 7 7 11 11 1 1 1 8 8 8 24 24 24 17 17 29 29 5 5 29 29 5 17 2 2 9 9 19 19 2 2 6 6 9 9 1 1 16 16 20 20 20 21 21 21 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 15 15 15 15 19 19 19 19 19 19 29 29 29 2 2 2 2 2 2 2 2 2 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 17 17 17 17 29 29 6 6 6 6 6 6 19 19 19 19 19 19 17 17 17 17 25 25 25 25 25 25 30 30 30 4 8 24 4 8 24 4 8 24 16 17 16 17 16 17 6 9 19 6 9 19 6 9 19 10 12 10 12 15 18 15 18 30 30 13 14 13 14 13 14 20 21 20 21 20 21 3 18 3 18 26 27 28 26 27 28 31 32 33 -19.1858 -143.8819 100.9541 -133.4274 101.8764 -13.2875 104.9385 -19.7576 -134.9216 135.8062 -41.3565 -99.5855 83.2518 12.9628 -164.1999 -85.7497 51.2468 169.877 39.4624 176.4589 -64.9109 153.6951 -69.3084 49.3218 -10.3949 -154.8532 168.016 23.5577 -42.8726 133.0955 138.7592 -45.2726 148.7348 -32.7798 168.4243 -53.2245 31.7163 170.0675 -74.249 64.1023 -137.7719 46.1472 99.4001 -76.6808 -14.6917 169.2274 -11.1431 173.071 171.681 -4.1048 -60.3112 59.52 179.19 115.8346 -124.3342 -4.6642 170.4702 -71.3239 50.7894 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 1554.1524316725 33 1.00e+00 60 F Berny optimization. saddle point Step number 5 out of a maximum of 159 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.08387 0.00000 0.00086 0.00197 0.00360 0.00658 0.01006 0.01150 0.01520 0.01759 0.01829 0.02087 0.02119 0.02387 0.02649 0.03021 0.03154 0.03387 0.03564 0.03648 0.03739 0.04019 0.04498 0.04527 0.05097 0.05682 0.05971 0.05993 0.06532 0.06948 0.07598 0.07874 0.08168 0.08393 0.08657 0.09272 0.09932 0.10063 0.10187 0.10636 0.10827 0.11246 0.11971 0.12074 0.12192 0.12367 0.12430 0.13017 0.13454 0.14166 0.14320 0.15196 0.15693 0.16029 0.17694 0.18272 0.19176 0.19501 0.21134 0.24774 0.26916 0.27498 0.28877 0.31294 0.32742 0.33366 0.33965 0.34109 0.34164 0.34386 0.34591 0.34619 0.34868 0.34995 0.35144 0.35492 0.35934 0.36144 0.36248 0.36292 0.36523 0.36883 0.37296 0.37423 0.38311 0.39575 0.45064 0.51609 0.59953 0.64338 1.35670 1.43034 2.63057 1.881828027e-14 0.00000000e+00 Linear search 1 2 0.00028266 0.00000014 0.00000014 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 A58 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 2.91554 2.09546 2.07704 2.84316 2.86470 2.08089 2.07965 2.63305 2.77141 2.49437 2.73081 2.07727 3.89256 2.06299 2.06447 2.07136 2.07008 2.07034 2.53974 2.07275 4.35580 4.45699 3.94813 2.17930 2.74867 2.07500 2.07504 2.07484 2.69840 2.06927 2.08253 2.07708 1.91634 1.91255 2.02759 1.82379 1.89980 1.87240 1.98753 1.93621 1.89496 1.91934 1.88206 1.83655 2.16270 2.03515 2.08501 2.09156 1.96430 1.98081 1.97702 1.56993 1.82658 2.05690 2.01224 2.03901 2.00670 2.04451 1.99342 2.02900 2.23107 2.02222 2.23025 1.98032 2.07058 1.52773 1.59707 1.59559 1.56594 1.91768 1.91731 1.91946 1.90066 1.90448 1.90402 2.09874 1.85815 1.89884 1.94771 1.91499 1.91443 1.92831 3.16300 3.16153 3.14349 3.14411 3.18712 3.20907 3.13974 3.17139 -0.33321 -2.50960 1.76359 -2.32691 1.77988 -0.23012 1.83144 -0.34496 -2.35495 2.37220 -0.72177 -1.73782 1.45138 0.22624 -2.86774 -1.49661 0.89447 2.96494 0.68879 3.07987 -1.13284 2.68254 -1.20957 0.86090 -0.18145 -2.70364 2.93242 0.41023 -0.74828 2.32295 2.42178 -0.79017 2.59577 -0.57225 2.93961 -0.92888 0.55357 2.96826 -1.29587 1.11883 -2.40451 0.80545 1.73491 -1.33832 -0.25637 2.95358 -0.19451 3.02063 2.99454 -0.07351 -0.97828 1.11057 -3.08120 2.09608 -2.09825 -0.00683 2.97530 -1.24523 0.88687 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00104 0.00104 0.00104 0.00104 0.00103 0.00104 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00104 0.00104 0.00104 0.00104 0.00103 0.00104 0.00000 0.00000 0.00000 2.91554 2.09546 2.07704 2.84316 2.86471 2.08089 2.07965 2.63305 2.77141 2.49437 2.73081 2.07727 3.89256 2.06299 2.06447 2.07136 2.07008 2.07034 2.53974 2.07275 4.35580 4.45699 3.94813 2.17930 2.74867 2.07500 2.07504 2.07484 2.69840 2.06927 2.08253 2.07708 1.91634 1.91255 2.02759 1.82379 1.89980 1.87240 1.98753 1.93621 1.89496 1.91934 1.88206 1.83655 2.16270 2.03515 2.08500 2.09156 1.96430 1.98081 1.97702 1.56993 1.82658 2.05690 2.01224 2.03901 2.00670 2.04451 1.99342 2.02900 2.23107 2.02222 2.23025 1.98032 2.07058 1.52773 1.59707 1.59559 1.56594 1.91768 1.91731 1.91946 1.90066 1.90449 1.90402 2.09874 1.85815 1.89884 1.94771 1.91499 1.91443 1.92831 3.16301 3.16153 3.14349 3.14412 3.18712 3.20908 3.13973 3.17138 -0.33321 -2.50961 1.76358 -2.32691 1.77988 -0.23012 1.83144 -0.34496 -2.35496 2.37220 -0.72178 -1.73782 1.45138 0.22623 -2.86774 -1.49661 0.89447 2.96495 0.68879 3.07988 -1.13284 2.68254 -1.20956 0.86091 -0.18145 -2.70364 2.93242 0.41023 -0.74828 2.32296 2.42178 -0.79017 2.59576 -0.57225 2.93961 -0.92888 0.55357 2.96826 -1.29587 1.11883 -2.40452 0.80544 1.73490 -1.33832 -0.25638 2.95358 -0.19451 3.02063 2.99454 -0.07351 -0.97724 1.11161 -3.08016 2.09712 -2.09721 -0.00580 2.97530 -1.24522 0.88688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.001914 0.000283 0.000450 0.000300 0.001800 0.001200 YES YES NO YES -1.651840e-11 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 15 15 17 19 19 19 22 22 25 25 25 29 30 30 30 2 7 11 15 4 8 24 5 17 29 6 9 19 10 12 13 14 16 17 18 20 21 23 23 25 26 27 28 30 31 32 33 1.5428 1.1089 1.0991 1.5045 1.5159 1.1012 1.1005 1.3933 1.4666 1.32 1.4451 1.0992 2.0599 1.0917 1.0925 1.0961 1.0954 1.0956 1.344 1.0969 2.305 2.3585 2.0893 1.1532 1.4545 1.098 1.0981 1.098 1.4279 1.095 1.102 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 2 2 2 7 7 11 1 1 1 4 4 8 5 5 17 2 2 2 6 6 9 3 3 10 4 4 13 1 1 16 3 3 15 4 4 20 21 22 22 22 26 26 27 3 29 29 29 31 31 32 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 15 15 15 17 17 17 19 19 19 19 25 25 25 25 25 25 29 30 30 30 30 30 30 7 11 15 11 15 15 4 8 24 8 24 24 17 29 29 6 9 19 9 19 19 10 12 12 13 14 14 16 17 17 15 18 18 20 21 23 23 26 27 28 27 28 28 30 31 32 33 32 33 33 109.7985 109.5812 116.1726 104.4955 108.8505 107.2807 113.8771 110.9368 108.5734 109.97 107.8342 105.2265 123.9137 116.6055 119.462 119.8373 112.5458 113.4919 113.2749 89.9505 104.6554 117.8515 115.2931 116.8264 114.9754 117.1417 114.2147 116.2532 127.831 115.8647 127.7839 113.4637 118.6352 87.5324 91.5052 91.4206 89.7217 109.8747 109.8539 109.9769 108.8998 109.1189 109.0925 120.2491 106.4642 108.7958 111.5954 109.7209 109.6887 110.4843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 A54 A55 A56 A57 4 20 23 19 4 20 23 19 19 22 23 19 19 22 23 21 25 22 23 21 25 21 23 31 21 21 23 31 -1 -1 -1 -1 -2 -2 -2 181.2268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.1423 180.1086 180.1445 182.6087 183.8664 179.8937 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 7 7 7 11 11 11 15 15 15 2 2 7 7 11 11 1 1 1 8 8 8 24 24 24 17 17 29 29 5 5 29 29 5 17 2 2 9 9 19 19 2 2 6 6 9 9 1 1 16 16 20 20 20 21 21 21 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 15 15 15 15 19 19 19 19 19 19 29 29 2 2 2 2 2 2 2 2 2 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 17 17 17 17 29 29 6 6 6 6 6 6 19 19 19 19 19 19 17 17 17 17 25 25 25 25 25 25 30 30 4 8 24 4 8 24 4 8 24 16 17 16 17 16 17 6 9 19 6 9 19 6 9 19 10 12 10 12 15 18 15 18 30 30 13 14 13 14 13 14 20 21 20 21 20 21 3 18 3 18 26 27 28 26 27 28 31 32 -19.0912 -143.7897 101.046 -133.322 101.9795 -13.1847 104.9337 -19.7647 -134.929 135.9172 -41.3547 -99.5699 83.1582 12.9624 -164.3095 -85.7495 51.2495 169.8788 39.4648 176.4637 -64.907 153.698 -69.3031 49.3262 -10.3962 -154.9071 168.0154 23.5046 -42.8734 133.0954 138.7578 -45.2735 148.7265 -32.7875 168.4272 -53.2209 31.717 170.0689 -74.2478 64.1041 -137.7683 46.1487 99.4031 -76.6799 -14.6891 169.2279 -11.1444 173.0692 171.5747 -4.2117 -56.0514 63.6312 -176.5397 120.0967 -120.2207 -0.3916 170.4719 -71.3463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 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 0 0 339.4498 AuxInfo=1/1/N:6,5,30,4,2,1,15,17,3,29;25,22,23;20;21;19/CRV:1.3,2.3,4.3,7.3,8.3,9.3;2.2,3.1;;;/rA:33CCC3CC3C3HHHHHHHHC3HC3HPdClClC2N2HCHHHOCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s4;s19;s19;;s19s22;s2;s22;s25;s25;s25;s3;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.542840 0.000000 3.173587 3.229111 0.000000 2.563563 1.515937 3.286642 0.000000 3.336812 3.347081 1.393352 2.834355 0.000000 3.387593 2.562448 2.579342 1.445089 1.926543 0.000000 1.107549 2.183333 3.412621 2.586870 3.147955 3.352462 0.000000 2.192492 1.101158 2.947860 2.156562 3.451579 2.730628 3.036524 0.000000 2.791303 2.187298 3.971174 1.099243 3.237889 2.133531 2.407492 3.090531 0.000000 3.041524 3.430285 2.134118 2.967135 1.091688 2.483456 2.531411 3.821590 3.023808 0.000000 1.098342 2.172444 4.204681 3.366664 4.429204 4.388447 1.744308 2.805937 3.460743 4.061695 0.000000 4.409853 4.266249 2.106968 3.504015 1.091946 2.270393 4.167970 4.300979 3.872839 1.858924 5.504069 0.000000 4.251067 3.516160 3.342380 2.151125 2.331060 1.096116 3.984394 3.802168 2.405416 2.752762 5.235209 2.251032 0.000000 3.881098 2.903334 2.473872 2.175448 2.317883 1.095440 4.101363 2.634733 3.093471 3.177242 4.865720 2.500145 1.840227 0.000000 1.504534 2.586806 2.524340 3.558433 3.173962 3.880955 2.137696 2.650752 3.981257 3.024893 2.109268 4.235417 4.795158 4.121599 0.000000 2.219238 3.458791 3.459910 4.571109 4.180470 4.974417 2.814647 3.499283 4.918603 3.939200 2.327963 5.219600 5.880041 5.193061 1.095276 0.000000 2.559335 3.145370 1.466569 3.786005 2.524387 3.598504 3.030892 2.885642 4.388246 2.740304 3.378606 3.436633 4.483152 3.602149 1.343972 2.070405 0.000000 3.522441 4.166484 2.152885 4.863196 3.335478 4.575643 4.012525 3.773174 5.483557 3.588422 4.190691 4.083209 5.426767 4.443119 2.102919 2.347236 1.096852 0.000000 4.424625 3.005096 4.803670 2.059848 4.417296 2.515201 4.582807 3.216023 2.568473 4.800582 5.032945 4.735865 2.784330 2.686032 5.406563 6.392471 5.504059 6.503934 0.000000 5.300791 4.307700 6.013737 3.024427 5.140139 3.509660 4.976334 4.959111 2.590001 5.147796 5.839776 5.326727 3.130528 4.201317 6.496373 7.459490 6.744537 7.818359 2.304993 0.000000 4.679481 3.222024 4.446593 3.171884 4.737809 3.251789 5.297534 2.603251 4.168427 5.441255 5.264963 5.103261 3.981527 2.616020 5.167878 6.050958 5.011015 5.766206 2.358536 4.660641 0.000000 7.543186 6.048441 7.773935 5.300061 7.453893 5.540770 7.768899 6.042003 5.659070 7.948630 7.989879 7.531466 5.521768 5.391481 8.516253 9.452459 8.551938 9.464942 3.242317 4.023608 4.002004 0.000000 6.423443 4.940596 6.684373 4.147803 6.345564 4.424845 6.632272 4.981204 4.537386 6.815486 6.914704 6.482169 4.464521 4.339316 7.398613 8.350810 7.447688 8.386074 2.089264 3.149083 3.143232 1.153237 0.000000 2.161750 1.100502 4.318112 2.128641 4.416885 3.411503 2.781426 1.749336 2.559269 4.434024 2.273279 5.304605 4.264926 3.736639 3.382150 4.059282 4.127713 5.095582 3.039287 4.287641 3.365949 5.765962 4.729067 0.000000 8.967889 7.465788 9.170987 6.753816 8.868258 6.965660 9.208307 7.420258 7.087783 9.384681 9.372784 8.891728 6.898884 6.766190 9.938074 10.857875 9.961245 10.848411 4.696744 5.280083 5.250079 1.454533 2.607768 7.125369 0.000000 9.575230 8.094663 9.537724 7.222913 9.134072 7.267960 9.733435 8.067842 7.511628 9.669406 10.062739 9.030730 7.048776 7.078235 10.514848 11.482758 10.450274 11.335669 5.183480 5.510054 5.873738 2.103893 3.157686 7.857949 1.105761 0.000000 9.295951 7.832292 9.828276 7.174971 9.491982 7.567386 9.509218 7.889031 7.394029 9.913884 9.595979 9.589638 7.508554 7.478509 10.375988 11.254951 10.528210 11.453367 5.166680 5.487296 5.913928 2.103569 3.157166 7.359965 1.106415 1.802398 0.000000 9.306824 7.773312 9.398947 7.212164 9.248625 7.384737 9.662596 7.581155 7.678855 9.846381 9.696562 9.286094 7.431789 7.037484 10.179451 11.066946 10.152354 10.972025 5.179644 6.122563 5.237792 2.105434 3.160432 7.430468 1.107099 1.804636 1.803551 0.000000 4.278776 4.014823 1.319961 4.008205 2.308907 3.057331 4.648404 3.432157 4.855850 3.282639 5.266706 2.499742 3.752648 2.469137 3.594973 4.442594 2.407770 2.687191 5.065096 6.545689 4.239141 7.692189 6.689998 5.035789 9.008807 9.329610 9.776303 9.118530 0.000000 4.651086 4.239948 2.382871 4.581308 3.576016 3.899398 5.298087 3.354368 5.570002 4.483681 5.473468 3.883455 4.747603 3.097817 3.903227 4.588878 2.851025 2.901406 5.368989 7.201841 3.920754 7.716816 6.792857 5.099956 8.959671 9.383398 9.736072 8.905230 1.426402 0.000000 5.735697 5.258457 3.246657 5.466534 4.318197 4.626271 6.346606 4.353270 6.465462 5.300586 6.567240 4.387771 5.342798 3.710684 4.970454 5.619629 3.848565 3.745038 6.021997 7.882059 4.436582 8.066716 7.233070 6.092440 9.218460 9.570449 10.073909 9.085865 2.030485 1.095008 0.000000 4.391663 3.664875 2.759523 4.047484 3.784300 3.561185 5.128247 2.670642 5.112240 4.672472 5.151165 4.174801 4.485242 2.682058 3.960461 4.713790 3.202325 3.519450 4.560384 6.571169 2.882085 6.772842 5.873325 4.385835 8.002218 8.493909 8.750456 7.919828 2.064080 1.102029 1.796636 0.000000 4.555983 4.432711 2.665286 5.067353 4.029067 4.592242 5.295093 3.553015 6.005192 4.766976 5.247777 4.507829 5.513274 3.942402 3.549954 4.003965 2.549346 2.278613 6.075343 7.886728 4.610353 8.535279 7.589867 5.254721 9.792841 10.286149 10.513711 9.719110 2.096365 1.099145 1.793920 1.808420 0.000000 C11H17Cl2NOPd 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 0 339.4498 AuxInfo=1/1/N:6,5,30,4,2,1,15,17,3,29;25,22,23;20;21;19/CRV:1.3,2.3,4.3,7.3,8.3,9.3;2.2,3.1;;;/rA:33CCC3CC3C3HHHHHHHHC3HC3HPdClClC2N2HCHHHOCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s4;s19;s19;;s19s22;s2;s22;s25;s25;s25;s3;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6095110 0.1958915 0.1721566 -100.22528 -100.21963 -18.89206 -14.13759 -10.17792 -10.12662 -10.12228 -10.11536 -10.09567 -10.09183 -10.08707 -10.08022 -10.06726 -10.04351 -10.04321 -9.06940 -9.06436 -7.09303 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0.59279 0.60297 0.61361 0.61581 0.62183 0.63590 0.64841 0.65477 0.66166 0.66177 0.66194 0.66594 0.67049 0.67460 0.68229 0.68912 0.69103 0.69917 0.70721 0.71099 0.71355 0.71724 0.72342 0.73334 0.73932 0.74546 0.75886 0.76088 0.77138 0.77844 0.78937 0.80302 0.81751 0.82495 0.83125 0.85135 0.86733 0.87575 0.88923 0.89590 0.89936 0.90704 0.92014 0.92085 0.92566 0.92725 0.94294 0.94905 0.96237 0.97309 0.99091 0.99670 1.01635 1.04182 1.05179 1.06442 1.07379 1.08075 1.10602 1.12873 1.14050 1.15420 1.16664 1.18176 1.19823 1.20454 1.22197 1.23709 1.25463 1.25713 1.27622 1.28557 1.30313 1.32012 1.34833 1.36828 1.38029 1.40915 1.41096 1.42454 1.44954 1.46846 1.48372 1.49534 1.50537 1.52532 1.53479 1.55131 1.55236 1.56513 1.58508 1.59870 1.60711 1.61835 1.63988 1.64575 1.65064 1.66984 1.68053 1.69436 1.72433 1.73465 1.74865 1.74895 1.75047 1.76387 1.76978 1.77761 1.79517 1.81152 1.82839 1.83538 1.84343 1.85517 1.86380 1.86985 1.88674 1.90735 1.91873 1.92358 1.92874 1.95450 1.97110 1.98369 1.99633 2.01061 2.01343 2.01968 2.03559 2.04039 2.05379 2.07578 2.09951 2.11453 2.11710 2.12667 2.14685 2.15187 2.18168 2.19482 2.22175 2.22462 2.23294 2.24099 2.24963 2.29065 2.30081 2.31203 2.33568 2.34496 2.34964 2.36061 2.37084 2.38441 2.38859 2.40893 2.41093 2.43048 2.43928 2.44897 2.45868 2.46830 2.47629 2.49676 2.51991 2.54796 2.55837 2.57977 2.60883 2.63289 2.67139 2.68499 2.69078 2.72430 2.74620 2.74763 2.76822 2.77158 2.79752 2.81019 2.83531 2.84958 2.87727 2.89429 2.90760 2.91535 2.93988 2.97105 2.98229 2.98844 2.98920 3.01025 3.03063 3.08332 3.21522 3.36752 3.40774 3.49236 51.40873 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 H C H C H Pd Cl Cl C N H C H H H O C H H H 0.098660 0.107445 0.055273 -0.143966 0.060035 0.053410 0.028258 -0.018695 0.031608 0.031192 0.012792 0.054564 0.079045 0.044634 -0.051588 0.014812 -0.049586 0.035883 -0.107713 -0.317795 -0.349533 -0.275882 0.200598 0.041252 0.072194 0.082861 0.083547 0.083568 -0.258643 0.156119 0.055008 0.057059 0.033584 -0.00000 3.2510 3.1670 0.0795 4.5393 -67.6781 -128.7588 -122.3112 -15.0836 0.0862 -5.7204 38.5713 -22.5094 -16.0618 -15.0836 0.0862 -5.7204 -234.0851 31.8528 -2.2948 6.4639 101.0388 26.3851 -15.6160 -10.5138 0.8036 2.8397 -4248.9719 -1562.5920 -739.3676 -269.2333 38.0864 35.0660 -30.2743 -2.5985 -8.8372 -1117.2816 -1089.1899 -397.1757 -23.2721 -21.2892 -19.5186 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 0 339.4498 AuxInfo=1/1/N:6,5,30,4,2,1,15,17,3,29;25,22,23;20;21;19/CRV:1.3,2.3,4.3,7.3,8.3,9.3;2.2,3.1;;;/rA:33CCC3CC3C3HHHHHHHHC3HC3HPdClClC2N2HCHHHOCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s4;s19;s19;;s19s22;s2;s22;s25;s25;s25;s3;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.542839 0.000000 3.173628 3.229187 0.000000 2.563558 1.515937 3.286656 0.000000 3.336872 3.347162 1.393348 2.834387 0.000000 3.387601 2.562461 2.579347 1.445084 1.926583 0.000000 1.108870 2.183779 3.411373 2.586095 3.146063 3.351012 0.000000 2.192503 1.101158 2.948032 2.156578 3.451741 2.730685 3.036892 0.000000 2.791313 2.187294 3.971183 1.099243 3.237914 2.133535 2.406575 3.090543 0.000000 3.041610 3.430376 2.134119 2.967179 1.091688 2.483505 2.529276 3.821750 3.023848 0.000000 1.099121 2.173722 4.205941 3.367251 4.429892 4.389241 1.745792 2.807809 3.460598 4.061865 0.000000 4.410473 4.266444 2.106091 3.504446 1.092470 2.270400 4.167098 4.300650 3.873897 1.860570 5.505345 0.000000 4.251094 3.516175 3.342375 2.151126 2.331087 1.096116 3.982677 3.802218 2.405432 2.752811 5.235695 2.251517 0.000000 3.881078 2.903334 2.473864 2.175445 2.317915 1.095439 4.100151 2.634774 3.093475 3.177276 4.866935 2.499106 1.840227 0.000000 1.504535 2.586829 2.524346 3.558409 3.173967 3.880931 2.138059 2.650825 3.981238 3.024910 2.110485 4.235603 4.795145 4.121550 0.000000 2.218593 3.458957 3.460753 4.571007 4.180592 4.974622 2.814236 3.500222 4.917986 3.938711 2.327932 5.220021 5.880036 5.193733 1.095575 0.000000 2.559351 3.145417 1.466568 3.785991 2.524379 3.598486 3.030380 2.885774 4.388233 2.740300 3.379962 3.436268 4.483137 3.602111 1.343972 2.071528 0.000000 3.522447 4.166526 2.152882 4.863184 3.335469 4.575629 4.012139 3.773296 5.483544 3.588412 4.192072 4.082588 5.426755 4.443085 2.102915 2.348765 1.096852 0.000000 4.424620 3.005085 4.803681 2.059856 4.417321 2.515180 4.582322 3.215988 2.568480 4.800619 5.033740 4.735748 2.784292 2.686026 5.406548 6.392715 5.504052 6.503929 0.000000 5.300774 4.307662 6.013765 3.024428 5.140189 3.509690 4.975496 4.959076 2.589992 5.147849 5.839625 5.327586 3.130575 4.201367 6.496346 7.459029 6.744530 7.818356 2.304992 0.000000 4.679474 3.222035 4.446617 3.171895 4.737841 3.251762 5.297414 2.603224 4.168437 5.441297 5.266651 5.102166 3.981479 2.615986 5.167875 6.052060 5.011024 5.766215 2.358536 4.660643 0.000000 7.543076 6.048322 7.774033 5.300052 7.454033 5.540858 7.768534 6.041861 5.659044 7.948746 7.990579 7.531186 5.521895 5.391616 8.516183 9.452843 8.551946 9.464963 3.242311 4.023627 4.001985 0.000000 6.423405 4.940548 6.684409 4.147806 6.345621 4.424859 6.631907 4.981122 4.537384 6.815544 6.915506 6.481841 4.464530 4.339355 7.398582 8.351195 7.447685 8.386076 2.089262 3.149093 3.143220 1.153236 0.000000 2.161732 1.100503 4.318202 2.128625 4.416951 3.411505 2.782445 1.749341 2.559210 4.434082 2.274302 5.304839 4.264914 3.736660 3.382192 4.059347 4.127786 5.095659 3.039286 4.287534 3.366039 5.765776 4.729011 0.000000 8.967715 7.465614 9.171164 6.753797 8.868485 6.965817 9.207935 7.420082 7.087724 9.384853 9.373382 8.891509 6.899108 6.766426 9.937979 10.858267 9.961284 10.848474 4.696735 5.280075 5.250093 1.454533 2.607767 7.125075 0.000000 9.571428 8.093434 9.555514 7.219512 9.145243 7.275985 9.724122 8.076466 7.498063 9.672721 10.055072 9.045603 7.053887 7.097329 10.520055 11.487500 10.464121 11.353947 5.180745 5.481805 5.897105 2.099358 3.154358 7.850204 1.098042 0.000000 9.284236 7.817912 9.819059 7.173181 9.493279 7.568906 9.506081 7.866973 7.400932 9.918794 9.581644 9.595255 7.520519 7.472608 10.360626 11.236977 10.513343 11.435494 5.164549 5.514535 5.884972 2.099114 3.154199 7.341883 1.098063 1.786767 0.000000 9.318588 7.784755 9.387518 7.212606 9.232839 7.370890 9.670379 7.590833 7.680506 9.834655 9.717498 9.260771 7.410169 7.020515 10.186505 11.078975 10.150620 10.969316 5.178293 6.117002 5.239427 2.100570 3.157164 7.451937 1.097959 1.789121 1.788845 0.000000 4.278802 4.014887 1.319962 4.008216 2.308906 3.057329 4.647269 3.432312 4.855856 3.282639 5.268258 2.497815 3.752627 2.469125 3.594975 4.443911 2.407773 2.687197 5.065101 6.545722 4.239156 7.692327 6.690038 5.035888 9.009068 9.357676 9.763149 9.101218 0.000000 4.650033 4.238953 2.383334 4.581003 3.576818 3.899795 5.296831 3.353162 5.569785 4.484200 5.474056 3.882920 4.748355 3.098324 3.902140 4.589418 2.850404 2.900801 5.368770 7.201957 3.920072 7.716762 6.792716 5.098797 8.959743 9.417041 9.712008 8.893299 1.427932 0.000000 5.734596 5.257409 3.246547 5.466049 4.318536 4.626330 6.345117 4.352048 6.465084 5.300755 6.567837 4.386484 5.343231 3.710765 4.969295 5.620174 3.847709 3.744146 6.021613 7.882039 4.435704 8.066598 7.232812 6.091275 9.218531 9.611584 10.048874 9.067604 2.030845 1.095009 0.000000 4.390893 3.664114 2.760438 4.047490 3.785432 3.561993 5.127501 2.669613 5.112287 4.673288 5.152088 4.174634 4.486326 2.683128 3.959778 4.714643 3.202235 3.519373 4.560421 6.571494 2.881611 6.772916 5.873366 4.384818 8.002365 8.526446 8.723015 7.912488 2.065789 1.102028 1.796637 0.000000 4.555203 4.432066 2.666294 5.067343 4.030160 4.592894 5.294393 3.552274 6.005208 4.767777 5.248615 4.507739 5.514188 3.943172 3.549172 4.004930 2.549261 2.278549 6.075371 7.886986 4.610086 8.535346 7.589903 5.253847 9.792979 10.317314 10.486593 9.713310 2.098194 1.099144 1.793920 1.808414 0.000000 C11H17Cl2NOPd 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 0 339.4498 AuxInfo=1/1/N:6,5,30,4,2,1,15,17,3,29;25,22,23;20;21;19/CRV:1.3,2.3,4.3,7.3,8.3,9.3;2.2,3.1;;;/rA:33CCC3CC3C3HHHHHHHHC3HC3HPdClClC2N2HCHHHOCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s4;s19;s19;;s19s22;s2;s22;s25;s25;s25;s3;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6095790 0.1958948 0.1721571 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=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= 0. 96 vectors produced by pass 0 Test12= 1.94D-14 1.00D-09 XBig12= 1.34D-01 1.03D-01. AX will form 96 AO Fock derivatives at one time. 96 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 3.76D-02 4.23D-02. 96 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 7.61D-04 3.39D-03. 96 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 9.78D-06 4.37D-04. 96 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 5.42D-08 2.06D-05. 96 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.69D-10 1.02D-06. 71 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 4.45D-13 4.09D-08. 12 vectors produced by pass 7 Test12= 1.94D-14 1.00D-09 XBig12= 1.13D-15 2.54D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-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 1 6 1 6 1 46 17 17 6 7 1 6 1 1 1 8 6 1 1 1 -0.000054889 -0.000823151 0.000201212 0.000009286 -0.000014184 -0.000086682 -0.000017946 -0.000035706 -0.000109145 -0.000003188 -0.000001941 0.000004220 -0.000070117 0.000291497 0.000294622 0.000011024 -0.000003295 0.000005188 0.000028341 0.000628148 -0.000483028 0.000002734 0.000000008 0.000003472 -0.000000912 -0.000001197 -0.000003471 -0.000017827 -0.000005104 0.000107408 -0.000021911 0.000227500 0.000486962 0.000059083 -0.000267411 -0.000299177 0.000000364 -0.000002169 -0.000002562 0.000004456 0.000001615 -0.000003095 0.000086476 -0.000240725 -0.000229558 -0.000086332 0.000191649 0.000180605 0.000045950 0.000002468 -0.000062863 0.000017042 -0.000029380 0.000015343 0.000006339 -0.000004772 -0.000003960 -0.000000335 0.000002925 0.000000139 -0.000000739 0.000002693 0.000000028 0.000155282 -0.000057358 -0.000036648 -0.000133083 0.000052646 -0.000006920 -0.000004013 0.000009611 -0.000000490 0.004001525 -0.002187917 0.000815354 -0.001627873 -0.000232930 0.004900617 -0.002820957 -0.003181092 -0.003541435 0.000419173 0.005613341 -0.002134088 0.000022623 0.000655336 -0.000776335 -0.000005137 -0.000378006 0.000638729 -0.000005293 0.000022887 -0.000041454 -0.000008952 -0.000120383 0.000078960 0.000009803 -0.000115603 0.000088055 0.005613341 0.001096073 6 -1605.67899505 PT8534.800S 2022-05-11T18:42:24.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 15 17 19 20 21 22 23 25 29 30 C C C C C C C C Pd Cl Cl C N C O C 0.139710 0.130001 0.055273 -0.112358 0.145791 0.177089 -0.036775 -0.013703 -0.107713 -0.317795 -0.349533 -0.275882 0.200598 0.322170 -0.258643 0.301769 -0.00000 -100.22529 -100.21964 -18.89209 -14.13766 -10.17786 -10.12674 -10.12232 -10.11330 -10.09570 -10.09182 -10.08706 -10.08026 -10.06745 -10.04352 -10.04322 -9.06941 -9.06436 -7.09304 -7.08896 -7.08598 -7.08534 -7.08021 -7.07994 -3.38787 -2.12390 -2.11657 -2.08699 -1.15087 -0.96592 -0.88990 -0.84091 -0.82749 -0.82289 -0.77378 -0.74258 -0.73121 -0.72453 -0.71227 -0.64655 -0.60970 -0.59867 -0.58267 -0.56751 -0.54695 -0.53756 -0.52649 -0.51481 -0.51477 -0.50524 -0.50042 -0.48540 -0.47190 -0.46863 -0.44877 -0.44407 -0.42311 -0.41696 -0.40831 -0.40543 -0.39792 -0.37563 -0.37297 -0.36595 -0.36436 -0.33248 -0.32643 -0.31816 -0.29918 -0.28354 -0.28132 -0.27337 -0.26405 -0.24162 -0.23662 -0.23109 -0.07972 -0.00335 0.02464 0.03955 0.04839 0.07718 0.08136 0.09097 0.09702 0.10417 0.11524 0.12124 0.13254 0.14065 0.14456 0.14910 0.16238 0.16640 0.16704 0.17619 0.18134 0.18601 0.19824 0.20400 0.21287 0.21500 0.22159 0.22952 0.24366 0.24670 0.25632 0.27684 0.28337 0.30664 0.31442 0.33084 0.34345 0.35586 0.38306 0.39029 0.40464 0.42509 0.43644 0.45513 0.45855 0.46735 0.47252 0.47717 0.48231 0.48570 0.49400 0.49994 0.51293 0.52047 0.52565 0.53199 0.55058 0.55918 0.56870 0.58003 0.59287 0.60313 0.61406 0.61588 0.62169 0.63615 0.64834 0.65835 0.66253 0.66552 0.66597 0.66639 0.67048 0.67466 0.68233 0.68909 0.69101 0.69905 0.70717 0.71090 0.71351 0.71727 0.72344 0.73362 0.73934 0.74543 0.75877 0.76091 0.77139 0.77848 0.78940 0.80311 0.81752 0.82501 0.83118 0.85139 0.86732 0.87578 0.88937 0.89596 0.90069 0.90709 0.92014 0.92096 0.92582 0.92728 0.94298 0.94909 0.96236 0.97313 0.99096 0.99684 1.01643 1.04178 1.05256 1.06467 1.07405 1.08065 1.10593 1.12848 1.14038 1.15422 1.16671 1.18172 1.19815 1.20460 1.22170 1.23712 1.25462 1.25686 1.27598 1.28517 1.30288 1.32003 1.34830 1.36823 1.38032 1.40900 1.41080 1.42441 1.44951 1.46845 1.48387 1.50181 1.50569 1.52532 1.53480 1.55179 1.55275 1.56542 1.58512 1.60131 1.60901 1.61861 1.63980 1.64579 1.65055 1.66994 1.68046 1.69409 1.72428 1.73443 1.74981 1.75889 1.75897 1.76374 1.76961 1.77743 1.79497 1.81096 1.82839 1.83507 1.84330 1.85512 1.86406 1.87115 1.88674 1.90723 1.91867 1.92334 1.92843 1.95432 1.97101 1.98372 1.99602 2.01087 2.01777 2.02469 2.03571 2.04021 2.05368 2.07564 2.09931 2.11450 2.11708 2.13780 2.14677 2.15150 2.18148 2.19450 2.22171 2.22469 2.23283 2.24185 2.24948 2.29050 2.30094 2.31211 2.33701 2.35341 2.35728 2.36131 2.37118 2.38443 2.38865 2.40884 2.41111 2.43050 2.43922 2.44889 2.45839 2.46826 2.47595 2.49677 2.51953 2.54761 2.57325 2.58094 2.60851 2.63233 2.67131 2.68508 2.69049 2.72431 2.75730 2.75852 2.76826 2.77200 2.79685 2.80974 2.83551 2.84921 2.87625 2.89385 2.90719 2.91675 2.93945 2.97075 2.98659 2.98858 2.99441 3.00988 3.03050 3.08287 3.21496 3.36607 3.40770 3.49222 51.40873 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 H C H C H Pd Cl Cl C N H C H H H O C H H H 0.097307 0.107776 0.054985 -0.144120 0.060038 0.053515 0.028600 -0.018704 0.031635 0.031229 0.013072 0.054734 0.079083 0.044622 -0.051621 0.014935 -0.049286 0.035887 -0.107727 -0.317784 -0.349549 -0.279180 0.200628 0.041247 0.085836 0.079633 0.079971 0.079979 -0.259123 0.156087 0.055103 0.057308 0.033886 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 367.547 23.193 255.326 -7.514 -0.140 206.636 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 3.2491 3.1692 0.0823 4.5395 -67.6258 -128.7470 -122.3196 -15.0878 0.1016 -5.7124 38.6050 -22.5162 -16.0888 -15.0878 0.1016 -5.7124 -234.8324 32.0316 -2.1674 6.4703 101.2609 26.3757 -15.6786 -10.6339 0.7202 2.8106 -4241.9236 -1561.6564 -739.1855 -271.4975 38.5495 34.5440 -30.7168 -3.3198 -8.7032 -1116.8632 -1088.8264 -397.5567 -22.7472 -20.6607 -18.8697 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -1605.678995 5.14E-9 3.459E-7 28.7017583,-16.7283184,-11.9734399,-11.2165653,-0.0695253,4.2563225 C01 [X(C11H17Cl2N1O1Pd1)] -1.2782824 -1.2468162 0.0344335 -0.000000180 -0.000000037 -0.000000203 -0.000000112 0.000000083 -0.000000097 0.000000055 -0.000000226 0.000000074 -0.000000183 0.000000036 -0.000000257 -0.000000215 -0.000000590 -0.000000021 -0.000000137 -0.000000182 -0.000000082 -0.000000362 -0.000000158 -0.000000294 0.000000049 0.000000067 0.000000035 -0.000000349 0.000000040 -0.000000302 -0.000000286 -0.000000601 -0.000000227 -0.000000258 0.000000056 -0.000000213 -0.000000152 -0.000000596 0.000000006 -0.000000216 -0.000000238 -0.000000105 0.000000070 -0.000000126 0.000000070 -0.000000158 -0.000000400 -0.000000208 -0.000000160 -0.000000312 -0.000000047 -0.000000034 -0.000000535 0.000000022 0.000000141 -0.000000563 0.000000124 -0.000000033 0.000000310 -0.000000061 -0.000000366 0.000000306 -0.000000385 0.000000251 0.000000267 0.000000216 -0.000000055 0.000000757 0.000000094 -0.000000111 0.000000642 -0.000000035 -0.000000109 0.000000305 -0.000000124 0.000000492 0.000000838 0.000000198 0.000000198 0.000000823 -0.000000094 0.000000158 0.000001100 0.000000048 0.000000327 0.000001148 0.000000125 0.000000164 -0.000000577 0.000000187 0.000000366 -0.000000484 0.000000409 0.000000479 -0.000000493 0.000000480 0.000000335 -0.000000207 0.000000323 0.000000389 -0.000000452 0.000000342 339.4498 AuxInfo=1/1/N:6,5,30,4,2,1,15,17,3,29;25,22,23;20;21;19/CRV:1.3,2.3,4.3,7.3,8.3,9.3;2.2,3.1;;;/rA:33CCC3CC3C3HHHHHHHHC3HC3HPdClClC2N2HCHHHOCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s4;s19;s19;;s19s22;s2;s22;s25;s25;s25;s3;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-2-18 SEFOFDAU Title Card Required ES64L-G16RevC.01 93 C1[X(C11H17Cl2NOPd)] RMN15 def2SVP Freq #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RMN15/def2SVPFreq 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 0 339.4498 AuxInfo=1/1/N:6,5,30,4,2,1,15,17,3,29;25,22,23;20;21;19/CRV:1.3,2.3,4.3,7.3,8.3,9.3;2.2,3.1;;;/rA:33CCC3CC3C3HHHHHHHHC3HC3HPdClClC2N2HCHHHOCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s4;s19;s19;;s19s22;s2;s22;s25;s25;s25;s3;s29;s30;s30;s30;/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 15 15 17 19 19 19 22 22 25 25 25 29 30 30 30 2 7 11 15 4 8 24 5 17 29 6 9 19 10 12 13 14 16 17 18 20 21 23 23 25 26 27 28 30 31 32 33 1.5428 1.1089 1.0991 1.5045 1.5159 1.1012 1.1005 1.3933 1.4666 1.32 1.4451 1.0992 2.0599 1.0917 1.0925 1.0961 1.0954 1.0956 1.344 1.0969 2.305 2.3585 2.0893 1.1532 1.4545 1.098 1.0981 1.098 1.4279 1.095 1.102 1.0991 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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 A50 2 2 2 7 7 11 1 1 1 4 4 8 5 5 17 2 2 2 6 6 9 3 3 10 4 4 13 1 1 16 3 3 15 4 4 20 21 22 22 22 26 26 27 3 29 29 29 31 31 32 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 15 15 15 17 17 17 19 19 19 19 25 25 25 25 25 25 29 30 30 30 30 30 30 7 11 15 11 15 15 4 8 24 8 24 24 17 29 29 6 9 19 9 19 19 10 12 12 13 14 14 16 17 17 15 18 18 20 21 23 23 26 27 28 27 28 28 30 31 32 33 32 33 33 109.7985 109.5812 116.1726 104.4955 108.8505 107.2807 113.8771 110.9368 108.5734 109.97 107.8342 105.2265 123.9137 116.6055 119.462 119.8373 112.5458 113.4919 113.2749 89.9505 104.6554 117.8515 115.2931 116.8264 114.9754 117.1417 114.2147 116.2532 127.831 115.8647 127.7839 113.4637 118.6352 87.5324 91.5052 91.4206 89.7217 109.8747 109.8539 109.9769 108.8998 109.1189 109.0925 120.2491 106.4642 108.7958 111.5954 109.7209 109.6887 110.4843 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A51 A52 A53 A54 A55 A56 A57 A58 4 20 23 19 4 20 23 19 19 19 22 23 19 19 22 23 23 21 25 22 23 21 25 22 21 23 31 21 21 23 31 21 -1 -1 -1 -1 -2 -2 -2 -2 181.2268 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 181.1423 180.1086 180.1445 182.6087 183.8664 179.8937 181.7072 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 7 7 7 11 11 11 15 15 15 2 2 7 7 11 11 1 1 1 8 8 8 24 24 24 17 17 29 29 5 5 29 29 5 17 2 2 9 9 19 19 2 2 6 6 9 9 1 1 16 16 20 20 20 21 21 21 3 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 15 15 15 15 19 19 19 19 19 19 29 29 29 2 2 2 2 2 2 2 2 2 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 17 17 17 17 29 29 6 6 6 6 6 6 19 19 19 19 19 19 17 17 17 17 25 25 25 25 25 25 30 30 30 4 8 24 4 8 24 4 8 24 16 17 16 17 16 17 6 9 19 6 9 19 6 9 19 10 12 10 12 15 18 15 18 30 30 13 14 13 14 13 14 20 21 20 21 20 21 3 18 3 18 26 27 28 26 27 28 31 32 33 -19.0912 -143.7897 101.046 -133.322 101.9795 -13.1847 104.9337 -19.7647 -134.929 135.9172 -41.3547 -99.5699 83.1582 12.9624 -164.3095 -85.7495 51.2495 169.8788 39.4648 176.4637 -64.907 153.698 -69.3031 49.3262 -10.3962 -154.9071 168.0154 23.5046 -42.8734 133.0954 138.7578 -45.2735 148.7265 -32.7875 168.4272 -53.2209 31.717 170.0689 -74.2478 64.1041 -137.7683 46.1487 99.4031 -76.6799 -14.6891 169.2279 -11.1444 173.0692 171.5747 -4.2117 -56.0514 63.6312 -176.5397 120.0967 -120.2207 -0.3916 170.4719 -71.3463 50.8141 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.08389 0.00001 0.00087 0.00198 0.00361 0.00657 0.01005 0.01150 0.01517 0.01759 0.01834 0.02088 0.02120 0.02388 0.02649 0.03021 0.03142 0.03389 0.03565 0.03649 0.03739 0.04015 0.04515 0.04533 0.05097 0.05682 0.05987 0.06024 0.06532 0.06947 0.07596 0.07873 0.08175 0.08392 0.08664 0.09297 0.09934 0.10070 0.10189 0.10637 0.10826 0.11247 0.11969 0.12065 0.12191 0.12369 0.12428 0.12979 0.13451 0.14168 0.14379 0.15245 0.15693 0.16028 0.17686 0.18262 0.19141 0.19486 0.21148 0.24774 0.26924 0.27494 0.28882 0.31253 0.32712 0.33166 0.34163 0.34383 0.34589 0.34852 0.34868 0.35139 0.35335 0.35497 0.35671 0.35697 0.35934 0.36133 0.36202 0.36274 0.36520 0.36793 0.37288 0.37549 0.38309 0.39388 0.45086 0.51611 0.59958 0.64337 1.35675 1.43025 2.63217 D28 D36 D26 D40 D37 1 -0.31818 0.31462 -0.29201 0.29160 -0.26277 A20 R11 D38 R8 A23 Angle between quadratic step and forces= 88.67 degrees. 1 2 0.00018004 0.00000006 0.00000006 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 A58 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 2.91554 2.09546 2.07704 2.84316 2.86470 2.08089 2.07965 2.63305 2.77141 2.49437 2.73081 2.07727 3.89256 2.06299 2.06447 2.07136 2.07008 2.07034 2.53974 2.07275 4.35580 4.45699 3.94813 2.17930 2.74867 2.07500 2.07504 2.07484 2.69840 2.06927 2.08253 2.07708 1.91634 1.91255 2.02759 1.82379 1.89980 1.87240 1.98753 1.93621 1.89496 1.91934 1.88206 1.83655 2.16270 2.03515 2.08501 2.09156 1.96430 1.98081 1.97702 1.56993 1.82658 2.05690 2.01224 2.03901 2.00670 2.04451 1.99342 2.02900 2.23107 2.02222 2.23025 1.98032 2.07058 1.52773 1.59707 1.59559 1.56594 1.91768 1.91731 1.91946 1.90066 1.90448 1.90402 2.09874 1.85815 1.89884 1.94771 1.91499 1.91443 1.92831 3.16300 3.16153 3.14349 3.14411 3.18712 3.20907 3.13974 3.17139 -0.33321 -2.50960 1.76359 -2.32691 1.77988 -0.23012 1.83144 -0.34496 -2.35495 2.37220 -0.72177 -1.73782 1.45138 0.22624 -2.86774 -1.49661 0.89447 2.96494 0.68879 3.07987 -1.13284 2.68254 -1.20957 0.86090 -0.18145 -2.70364 2.93242 0.41023 -0.74828 2.32295 2.42178 -0.79017 2.59577 -0.57225 2.93961 -0.92888 0.55357 2.96826 -1.29587 1.11883 -2.40451 0.80545 1.73491 -1.33832 -0.25637 2.95358 -0.19451 3.02063 2.99454 -0.07351 -0.97828 1.11057 -3.08120 2.09608 -2.09825 -0.00683 2.97530 -1.24523 0.88687 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 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 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00066 0.00066 0.00066 0.00066 0.00066 0.00066 0.00000 0.00000 0.00000 2.91554 2.09546 2.07704 2.84316 2.86471 2.08089 2.07965 2.63305 2.77141 2.49437 2.73081 2.07727 3.89256 2.06299 2.06447 2.07136 2.07008 2.07034 2.53974 2.07275 4.35580 4.45699 3.94813 2.17930 2.74867 2.07500 2.07504 2.07484 2.69840 2.06927 2.08253 2.07708 1.91635 1.91255 2.02759 1.82379 1.89980 1.87240 1.98753 1.93621 1.89496 1.91934 1.88206 1.83655 2.16270 2.03515 2.08501 2.09156 1.96430 1.98081 1.97702 1.56993 1.82658 2.05690 2.01224 2.03901 2.00670 2.04451 1.99342 2.02900 2.23107 2.02222 2.23025 1.98032 2.07058 1.52773 1.59707 1.59559 1.56594 1.91768 1.91731 1.91946 1.90066 1.90449 1.90402 2.09874 1.85815 1.89884 1.94771 1.91499 1.91443 1.92831 3.16301 3.16153 3.14349 3.14412 3.18712 3.20908 3.13973 3.17138 -0.33321 -2.50961 1.76358 -2.32691 1.77988 -0.23012 1.83144 -0.34496 -2.35496 2.37220 -0.72178 -1.73782 1.45138 0.22624 -2.86774 -1.49661 0.89447 2.96495 0.68879 3.07987 -1.13284 2.68254 -1.20957 0.86091 -0.18145 -2.70364 2.93242 0.41023 -0.74828 2.32295 2.42178 -0.79017 2.59577 -0.57225 2.93961 -0.92888 0.55357 2.96826 -1.29587 1.11883 -2.40452 0.80544 1.73491 -1.33832 -0.25638 2.95358 -0.19451 3.02063 2.99454 -0.07351 -0.97762 1.11124 -3.08053 2.09674 -2.09759 -0.00617 2.97530 -1.24523 0.88688 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000000 0.000000 0.001226 0.000180 0.000450 0.000300 0.001800 0.001200 YES YES YES YES -1.403796e-11 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 15 15 17 19 19 19 22 22 25 25 25 29 30 30 30 2 7 11 15 4 8 24 5 17 29 6 9 19 10 12 13 14 16 17 18 20 21 23 23 25 26 27 28 30 31 32 33 1.5428 1.1089 1.0991 1.5045 1.5159 1.1012 1.1005 1.3933 1.4666 1.32 1.4451 1.0992 2.0599 1.0917 1.0925 1.0961 1.0954 1.0956 1.344 1.0969 2.305 2.3585 2.0893 1.1532 1.4545 1.098 1.0981 1.098 1.4279 1.095 1.102 1.0991 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 A50 2 2 2 7 7 11 1 1 1 4 4 8 5 5 17 2 2 2 6 6 9 3 3 10 4 4 13 1 1 16 3 3 15 4 4 20 21 22 22 22 26 26 27 3 29 29 29 31 31 32 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 15 15 15 17 17 17 19 19 19 19 25 25 25 25 25 25 29 30 30 30 30 30 30 7 11 15 11 15 15 4 8 24 8 24 24 17 29 29 6 9 19 9 19 19 10 12 12 13 14 14 16 17 17 15 18 18 20 21 23 23 26 27 28 27 28 28 30 31 32 33 32 33 33 109.7985 109.5812 116.1726 104.4955 108.8505 107.2807 113.8771 110.9368 108.5734 109.97 107.8342 105.2265 123.9137 116.6055 119.462 119.8373 112.5458 113.4919 113.2749 89.9505 104.6554 117.8515 115.2931 116.8264 114.9754 117.1417 114.2147 116.2532 127.831 115.8647 127.7839 113.4637 118.6352 87.5324 91.5052 91.4206 89.7217 109.8747 109.8539 109.9769 108.8998 109.1189 109.0925 120.2491 106.4642 108.7958 111.5954 109.7209 109.6887 110.4843 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A51 A52 A53 A54 A55 A56 A57 4 20 23 19 4 20 23 19 19 22 23 19 19 22 23 21 25 22 23 21 25 21 23 31 21 21 23 31 -1 -1 -1 -1 -2 -2 -2 181.2268 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 181.1423 180.1086 180.1445 182.6087 183.8664 179.8937 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 7 7 7 11 11 11 15 15 15 2 2 7 7 11 11 1 1 1 8 8 8 24 24 24 17 17 29 29 5 5 29 29 5 17 2 2 9 9 19 19 2 2 6 6 9 9 1 1 16 16 20 20 20 21 21 21 3 3 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 2 2 2 2 2 2 2 2 2 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 15 15 15 15 19 19 19 19 19 19 29 29 2 2 2 2 2 2 2 2 2 15 15 15 15 15 15 4 4 4 4 4 4 4 4 4 5 5 5 5 17 17 17 17 29 29 6 6 6 6 6 6 19 19 19 19 19 19 17 17 17 17 25 25 25 25 25 25 30 30 4 8 24 4 8 24 4 8 24 16 17 16 17 16 17 6 9 19 6 9 19 6 9 19 10 12 10 12 15 18 15 18 30 30 13 14 13 14 13 14 20 21 20 21 20 21 3 18 3 18 26 27 28 26 27 28 31 32 -19.0912 -143.7897 101.046 -133.322 101.9795 -13.1847 104.9337 -19.7647 -134.929 135.9172 -41.3547 -99.5699 83.1582 12.9624 -164.3095 -85.7495 51.2495 169.8788 39.4648 176.4637 -64.907 153.698 -69.3031 49.3262 -10.3962 -154.9071 168.0154 23.5046 -42.8734 133.0954 138.7578 -45.2735 148.7265 -32.7875 168.4272 -53.2209 31.717 170.0689 -74.2478 64.1041 -137.7683 46.1487 99.4031 -76.6799 -14.6891 169.2279 -11.1444 173.0692 171.5747 -4.2117 -56.0514 63.6312 -176.5397 120.0967 -120.2207 -0.3916 170.4719 -71.3463 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 def2SVP (5D, 7F) 354 A 334 A 334 583 354 75 75 1554.2178988141 33 33 33 1.00e+00 60 F 0.000000 1.542839 0.000000 3.173628 3.229187 0.000000 2.563558 1.515937 3.286656 0.000000 3.336872 3.347162 1.393348 2.834387 0.000000 3.387601 2.562461 2.579347 1.445084 1.926583 0.000000 1.108870 2.183779 3.411373 2.586095 3.146063 3.351012 0.000000 2.192503 1.101158 2.948032 2.156578 3.451741 2.730685 3.036892 0.000000 2.791313 2.187294 3.971183 1.099243 3.237914 2.133535 2.406575 3.090543 0.000000 3.041610 3.430376 2.134119 2.967179 1.091688 2.483505 2.529276 3.821750 3.023848 0.000000 1.099121 2.173722 4.205941 3.367251 4.429892 4.389241 1.745792 2.807809 3.460598 4.061865 0.000000 4.410473 4.266444 2.106091 3.504446 1.092470 2.270400 4.167098 4.300650 3.873897 1.860570 5.505345 0.000000 4.251094 3.516175 3.342375 2.151126 2.331087 1.096116 3.982677 3.802218 2.405432 2.752811 5.235695 2.251517 0.000000 3.881078 2.903334 2.473864 2.175445 2.317915 1.095439 4.100151 2.634774 3.093475 3.177276 4.866935 2.499106 1.840227 0.000000 1.504535 2.586829 2.524346 3.558409 3.173967 3.880931 2.138059 2.650825 3.981238 3.024910 2.110485 4.235603 4.795145 4.121550 0.000000 2.218593 3.458957 3.460753 4.571007 4.180592 4.974622 2.814236 3.500222 4.917986 3.938711 2.327932 5.220021 5.880036 5.193733 1.095575 0.000000 2.559351 3.145417 1.466568 3.785991 2.524379 3.598486 3.030380 2.885774 4.388233 2.740300 3.379962 3.436268 4.483137 3.602111 1.343972 2.071528 0.000000 3.522447 4.166526 2.152882 4.863184 3.335469 4.575629 4.012139 3.773296 5.483544 3.588412 4.192072 4.082588 5.426755 4.443085 2.102915 2.348765 1.096852 0.000000 4.424620 3.005085 4.803681 2.059856 4.417321 2.515180 4.582322 3.215988 2.568480 4.800619 5.033740 4.735748 2.784292 2.686026 5.406548 6.392715 5.504052 6.503929 0.000000 5.300774 4.307662 6.013765 3.024428 5.140189 3.509690 4.975496 4.959076 2.589992 5.147849 5.839625 5.327586 3.130575 4.201367 6.496346 7.459029 6.744530 7.818356 2.304992 0.000000 4.679474 3.222035 4.446617 3.171895 4.737841 3.251762 5.297414 2.603224 4.168437 5.441297 5.266651 5.102166 3.981479 2.615986 5.167875 6.052060 5.011024 5.766215 2.358536 4.660643 0.000000 7.543076 6.048322 7.774033 5.300052 7.454033 5.540858 7.768534 6.041861 5.659044 7.948746 7.990579 7.531186 5.521895 5.391616 8.516183 9.452843 8.551946 9.464963 3.242311 4.023627 4.001985 0.000000 6.423405 4.940548 6.684409 4.147806 6.345621 4.424859 6.631907 4.981122 4.537384 6.815544 6.915506 6.481841 4.464530 4.339355 7.398582 8.351195 7.447685 8.386076 2.089262 3.149093 3.143220 1.153236 0.000000 2.161732 1.100503 4.318202 2.128625 4.416951 3.411505 2.782445 1.749341 2.559210 4.434082 2.274302 5.304839 4.264914 3.736660 3.382192 4.059347 4.127786 5.095659 3.039286 4.287534 3.366039 5.765776 4.729011 0.000000 8.967715 7.465614 9.171164 6.753797 8.868485 6.965817 9.207935 7.420082 7.087724 9.384853 9.373382 8.891509 6.899108 6.766426 9.937979 10.858267 9.961284 10.848474 4.696735 5.280075 5.250093 1.454533 2.607767 7.125075 0.000000 9.571428 8.093434 9.555514 7.219512 9.145243 7.275985 9.724122 8.076466 7.498063 9.672721 10.055072 9.045603 7.053887 7.097329 10.520055 11.487500 10.464121 11.353947 5.180745 5.481805 5.897105 2.099358 3.154358 7.850204 1.098042 0.000000 9.284236 7.817912 9.819059 7.173181 9.493279 7.568906 9.506081 7.866973 7.400932 9.918794 9.581644 9.595255 7.520519 7.472608 10.360626 11.236977 10.513343 11.435494 5.164549 5.514535 5.884972 2.099114 3.154199 7.341883 1.098063 1.786767 0.000000 9.318588 7.784755 9.387518 7.212606 9.232839 7.370890 9.670379 7.590833 7.680506 9.834655 9.717498 9.260771 7.410169 7.020515 10.186505 11.078975 10.150620 10.969316 5.178293 6.117002 5.239427 2.100570 3.157164 7.451937 1.097959 1.789121 1.788845 0.000000 4.278802 4.014887 1.319962 4.008216 2.308906 3.057329 4.647269 3.432312 4.855856 3.282639 5.268258 2.497815 3.752627 2.469125 3.594975 4.443911 2.407773 2.687197 5.065101 6.545722 4.239156 7.692327 6.690038 5.035888 9.009068 9.357676 9.763149 9.101218 0.000000 4.650033 4.238953 2.383334 4.581003 3.576818 3.899795 5.296831 3.353162 5.569785 4.484200 5.474056 3.882920 4.748355 3.098324 3.902140 4.589418 2.850404 2.900801 5.368770 7.201957 3.920072 7.716762 6.792716 5.098797 8.959743 9.417041 9.712008 8.893299 1.427932 0.000000 5.734596 5.257409 3.246547 5.466049 4.318536 4.626330 6.345117 4.352048 6.465084 5.300755 6.567837 4.386484 5.343231 3.710765 4.969295 5.620174 3.847709 3.744146 6.021613 7.882039 4.435704 8.066598 7.232812 6.091275 9.218531 9.611584 10.048874 9.067604 2.030845 1.095009 0.000000 4.390893 3.664114 2.760438 4.047490 3.785432 3.561993 5.127501 2.669613 5.112287 4.673288 5.152088 4.174634 4.486326 2.683128 3.959778 4.714643 3.202235 3.519373 4.560421 6.571494 2.881611 6.772916 5.873366 4.384818 8.002365 8.526446 8.723015 7.912488 2.065789 1.102028 1.796637 0.000000 4.555203 4.432066 2.666294 5.067343 4.030160 4.592894 5.294393 3.552274 6.005208 4.767777 5.248615 4.507739 5.514188 3.943172 3.549172 4.004930 2.549261 2.278549 6.075371 7.886986 4.610086 8.535346 7.589903 5.253847 9.792979 10.317314 10.486593 9.713310 2.098194 1.099144 1.793920 1.808414 0.000000 C11H17Cl2NOPd 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 0 339.4498 AuxInfo=1/1/N:6,5,30,4,2,1,15,17,3,29;25,22,23;20;21;19/CRV:1.3,2.3,4.3,7.3,8.3,9.3;2.2,3.1;;;/rA:33CCC3CC3C3HHHHHHHHC3HC3HPdClClC2N2HCHHHOCHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s1;s5;s6;s6;s1;s15;s3s15;s17;s4;s19;s19;;s19s22;s2;s22;s25;s25;s25;s3;s29;s30;s30;s30;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.6095790 0.1958948 0.1721571 1 -1605.67899505 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= 3.25D+02 1.27D+01. AX will form 99 AO Fock derivatives at one time. 99 vectors produced by pass 1 Test12= 1.94D-14 1.00D-09 XBig12= 6.81D+01 2.14D+00. 99 vectors produced by pass 2 Test12= 1.94D-14 1.00D-09 XBig12= 4.20D+00 3.09D-01. 99 vectors produced by pass 3 Test12= 1.94D-14 1.00D-09 XBig12= 7.32D-02 3.56D-02. 99 vectors produced by pass 4 Test12= 1.94D-14 1.00D-09 XBig12= 4.17D-04 2.25D-03. 99 vectors produced by pass 5 Test12= 1.94D-14 1.00D-09 XBig12= 1.58D-06 1.02D-04. 70 vectors produced by pass 6 Test12= 1.94D-14 1.00D-09 XBig12= 4.78D-09 4.88D-06. 10 vectors produced by pass 7 Test12= 1.94D-14 1.00D-09 XBig12= 1.18D-11 3.25D-07. 3 vectors produced by pass 8 Test12= 1.94D-14 1.00D-09 XBig12= 2.89D-14 1.29D-08. InvSVY: IOpt=1 It= 1 EMax= 2.13D-14 Solved reduced A of dimension 677 with 102 vectors. Isotropic polarizability for W= 0.000000 212.90 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT5655.100S 2022-05-11T18:54:23.000 -100.22529 -100.21964 -18.89209 -14.13766 -10.17786 -10.12674 -10.12232 -10.11330 -10.09570 -10.09182 -10.08706 -10.08026 -10.06745 -10.04352 -10.04322 -9.06941 -9.06436 -7.09304 -7.08897 -7.08598 -7.08534 -7.08021 -7.07994 -3.38787 -2.12390 -2.11657 -2.08699 -1.15087 -0.96592 -0.88990 -0.84091 -0.82749 -0.82288 -0.77378 -0.74258 -0.73121 -0.72453 -0.71227 -0.64655 -0.60970 -0.59867 -0.58267 -0.56751 -0.54695 -0.53756 -0.52649 -0.51481 -0.51477 -0.50524 -0.50042 -0.48540 -0.47190 -0.46863 -0.44877 -0.44407 -0.42311 -0.41696 -0.40831 -0.40543 -0.39792 -0.37563 -0.37297 -0.36595 -0.36436 -0.33248 -0.32643 -0.31816 -0.29918 -0.28354 -0.28132 -0.27337 -0.26405 -0.24162 -0.23662 -0.23109 -0.07972 -0.00335 0.02464 0.03955 0.04839 0.07718 0.08136 0.09097 0.09702 0.10417 0.11524 0.12124 0.13254 0.14065 0.14456 0.14910 0.16238 0.16640 0.16704 0.17619 0.18134 0.18601 0.19824 0.20400 0.21287 0.21500 0.22159 0.22952 0.24366 0.24670 0.25632 0.27684 0.28337 0.30664 0.31442 0.33084 0.34345 0.35586 0.38306 0.39029 0.40464 0.42509 0.43644 0.45513 0.45855 0.46735 0.47252 0.47717 0.48231 0.48570 0.49400 0.49994 0.51293 0.52047 0.52565 0.53199 0.55058 0.55918 0.56870 0.58003 0.59287 0.60313 0.61406 0.61588 0.62169 0.63615 0.64834 0.65835 0.66253 0.66552 0.66597 0.66639 0.67048 0.67466 0.68233 0.68909 0.69101 0.69905 0.70717 0.71090 0.71351 0.71727 0.72344 0.73362 0.73934 0.74543 0.75877 0.76091 0.77139 0.77848 0.78940 0.80311 0.81752 0.82501 0.83118 0.85139 0.86732 0.87578 0.88937 0.89596 0.90069 0.90709 0.92014 0.92096 0.92582 0.92728 0.94298 0.94909 0.96236 0.97313 0.99096 0.99684 1.01643 1.04178 1.05256 1.06467 1.07405 1.08065 1.10593 1.12848 1.14038 1.15422 1.16671 1.18172 1.19815 1.20460 1.22170 1.23712 1.25462 1.25686 1.27598 1.28517 1.30288 1.32003 1.34830 1.36823 1.38032 1.40900 1.41080 1.42441 1.44951 1.46845 1.48387 1.50181 1.50569 1.52532 1.53480 1.55179 1.55275 1.56542 1.58512 1.60131 1.60901 1.61861 1.63980 1.64579 1.65055 1.66994 1.68046 1.69409 1.72428 1.73443 1.74981 1.75889 1.75897 1.76374 1.76961 1.77743 1.79497 1.81096 1.82839 1.83507 1.84330 1.85512 1.86406 1.87115 1.88674 1.90723 1.91867 1.92334 1.92843 1.95432 1.97101 1.98372 1.99602 2.01087 2.01777 2.02469 2.03571 2.04021 2.05368 2.07564 2.09931 2.11450 2.11708 2.13780 2.14677 2.15150 2.18148 2.19450 2.22171 2.22469 2.23283 2.24185 2.24948 2.29050 2.30094 2.31211 2.33701 2.35341 2.35728 2.36131 2.37118 2.38443 2.38865 2.40884 2.41111 2.43050 2.43922 2.44889 2.45839 2.46826 2.47595 2.49677 2.51953 2.54761 2.57325 2.58094 2.60851 2.63233 2.67131 2.68508 2.69049 2.72431 2.75730 2.75852 2.76826 2.77200 2.79685 2.80974 2.83551 2.84921 2.87625 2.89385 2.90719 2.91675 2.93945 2.97075 2.98659 2.98858 2.99441 3.00988 3.03050 3.08287 3.21496 3.36607 3.40770 3.49222 51.40873 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 H C H C H Pd Cl Cl C N H C H H H O C H H H 0.097307 0.107776 0.054985 -0.144120 0.060038 0.053515 0.028600 -0.018704 0.031635 0.031229 0.013073 0.054734 0.079083 0.044622 -0.051621 0.014935 -0.049286 0.035887 -0.107728 -0.317784 -0.349549 -0.279179 0.200626 0.041247 0.085837 0.079633 0.079971 0.079979 -0.259122 0.156087 0.055103 0.057308 0.033886 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 15 17 19 20 21 22 23 25 29 30 C C C C C C C C Pd Cl Cl C N C O C 0.138979 0.130320 0.054985 -0.112486 0.146001 0.177220 -0.036686 -0.013399 -0.107728 -0.317784 -0.349549 -0.279179 0.200626 0.325419 -0.259122 0.302383 0.00000 314.110 7.130 179.029 2.379 -2.133 145.569 367.294 23.189 255.128 -7.514 -0.157 206.478 -479.6421 -1.9464 -0.0017 0.0018 0.0022 3.6394 6.1698 11.6080 28.3183 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 -479.6420 11.5899 28.2881 29.0630 36.2532 47.7210 71.4166 100.3530 116.2961 119.3757 134.4674 144.3143 155.5858 174.5098 199.3726 206.6854 217.6081 233.0135 255.8504 260.2482 267.0612 295.7521 322.4283 339.1317 362.3548 396.4245 426.9439 443.3200 480.3430 525.6538 556.5228 647.2498 706.8741 754.2769 773.2112 815.3800 836.8530 863.6808 932.1309 947.0868 950.3918 973.0883 979.9002 991.2050 1006.7377 1024.8329 1025.8065 1062.7181 1075.2631 1109.5784 1136.7221 1160.4780 1169.1266 1183.9751 1189.3820 1209.5068 1217.0884 1243.4725 1305.8567 1327.9783 1352.3616 1370.6193 1377.9260 1395.5661 1417.6725 1419.8294 1420.1907 1424.3280 1425.1905 1445.5134 1464.6101 1469.4322 1502.7313 1585.0714 1737.9720 2464.7174 3032.9762 3075.8776 3098.6610 3099.8807 3136.8343 3141.3676 3148.7042 3155.7111 3180.1424 3182.2897 3184.8742 3205.5607 3208.8220 3210.1625 3232.3063 3256.7197 3295.0034 9.6100 1.0123 4.9570 4.3670 4.9265 3.9605 5.4197 9.9950 2.9490 2.9195 3.3185 1.8368 5.5869 5.8684 5.2248 4.5628 2.8810 3.8132 4.0523 5.4102 4.0111 19.4384 3.1489 3.3450 8.1566 2.3802 4.2400 4.6972 2.6269 3.8022 1.9021 3.5950 3.1096 1.9076 1.9435 1.3128 1.3640 3.3527 1.8945 1.2902 1.3834 2.1789 3.7262 1.5747 1.3005 1.4782 1.4751 1.4934 1.6465 1.3379 3.1385 1.2705 1.2684 1.3377 1.2581 1.2584 1.1738 1.2896 1.3671 1.4081 1.5249 1.3124 1.5267 1.3194 1.1058 1.0362 1.0365 1.3516 1.1524 1.0532 1.0811 1.8114 2.2951 4.2784 7.8957 12.6197 1.0725 1.0354 1.0639 1.0355 1.0936 1.0893 1.0571 1.0998 1.0856 1.0587 1.1068 1.0949 1.1050 1.1054 1.1057 1.1167 1.1180 1.3026 0.0001 0.0023 0.0022 0.0038 0.0053 0.0163 0.0593 0.0235 0.0245 0.0354 0.0225 0.0797 0.1053 0.1224 0.1148 0.0804 0.1220 0.1563 0.2159 0.1686 1.0018 0.1929 0.2267 0.6310 0.2204 0.4554 0.5439 0.3571 0.6190 0.3471 0.8874 0.9154 0.6394 0.6846 0.5143 0.5628 1.4735 0.9699 0.6818 0.7362 1.2156 2.1081 0.9115 0.7766 0.9147 0.9146 0.9937 1.1216 0.9705 2.3893 1.0081 1.0215 1.1048 1.0486 1.0847 1.0245 1.1748 1.3735 1.4631 1.6431 1.4526 1.7079 1.5140 1.3094 1.2307 1.2317 1.6156 1.3791 1.2966 1.3664 2.3045 3.0536 6.3333 14.0515 45.1684 5.8127 5.7716 6.0187 5.8627 6.3399 6.3331 6.1750 6.4528 6.4689 6.3171 6.6145 6.6289 6.7036 6.7113 6.8063 6.9785 7.1519 1581.1137 0.0029 6.1788 7.5262 1.2078 0.7973 4.6122 0.9081 4.4265 0.7017 0.4328 1.4766 10.1305 2.5783 3.6248 8.1668 7.8631 3.6510 4.2882 1.0469 42.0280 3.4512 2.7280 3.1037 31.1299 14.4294 0.5623 0.6674 4.5612 2.8369 12.7943 56.8729 6.4794 26.6706 10.8423 1.7223 62.8083 1.5712 89.6708 39.3506 87.4844 10.8524 1.0506 19.9087 4.7648 5.8176 5.0017 4.3261 5.4139 2.0113 42.5048 64.1697 40.4175 4.0679 14.8997 8.0778 2.9253 8.8983 19.0190 20.0088 1.8737 0.9731 108.6181 2.0424 20.5705 12.4181 12.2418 28.8306 25.2204 27.3158 1.1274 37.6337 118.0506 374.8158 46.9351 11.4739 10.7479 38.3438 3.3107 0.4098 13.5510 7.4141 8.2573 5.9089 3.1399 5.2996 3.3087 15.1852 0.6172 0.6391 8.5739 1.1110 1.1232 -0.00 0.01 -0.00 -0.01 -0.01 -0.03 -0.05 0.06 0.06 -0.07 0.09 -0.06 -0.53 0.03 0.15 0.62 -0.08 -0.21 0.02 0.01 -0.02 -0.02 0.00 0.05 0.07 0.05 -0.05 -0.17 0.08 0.02 0.02 -0.01 -0.01 0.29 0.02 -0.02 0.10 0.03 -0.03 -0.12 -0.04 -0.14 -0.01 -0.03 -0.02 0.02 -0.00 -0.04 -0.02 0.02 -0.01 -0.08 0.12 0.03 0.00 -0.01 0.02 0.00 -0.01 -0.00 0.03 0.02 0.00 -0.01 0.01 -0.00 -0.01 0.02 -0.03 -0.00 -0.04 -0.03 -0.01 0.00 0.00 -0.02 0.01 0.01 -0.02 0.01 0.00 -0.02 0.00 0.00 -0.01 -0.06 0.03 0.02 0.04 -0.01 0.04 -0.01 -0.07 -0.03 -0.00 -0.08 0.00 0.01 0.01 -0.00 0.00 0.00 -0.00 0.00 0.00 0.00 -0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 0.00 0.00 -0.00 0.00 -0.00 0.00 0.01 -0.00 0.00 -0.00 -0.00 0.00 0.00 0.00 -0.00 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