Gaussian 16 GINC-EXP-1-30 SEFOFDAU kys ES64L-G16RevC.01 11-May-2022 Gaussian 16 3-Jul-2019 ES64L-G16RevC.01 31 31 83 83 332 (5D, 7F) def2SVP 87 87 C1[X(C10H15Cl2NPdS2)] C1[X(C10H15Cl2NPdS2)] RMN15 def2SVP FTS # opt=(calcfc,ts,noeigen) freq def2svp mn15 scf=xqc 375.5697 0 1 AuxInfo=1/1/N:5,14,6,1,4,3,15,2,25,24;26,20,21;18;19;17/CRV:1.3,2.3,5.3,6.3;2.2,3.1;;;/rA:31CCC3CC3CHHHHHHHC3CHPdClClC2N2HHSSCHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s4;s17;s17;;s17s20;s14;s1;s2;s3;s20;s26;s26;s26;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; g16 Output=33_ts_sh_26_fromsme_B.log mem=16GB nprocshared=8 # opt=(calcfc,ts,noeigen) freq def2svp mn15 scf=xqc 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=2,8=3,13=1,38=5/2,8 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=2,8=3,13=1,38=5/2,8 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 kys 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 14 14 15 17 17 17 20 20 24 25 26 26 26 2 7 14 23 4 8 24 5 15 25 6 9 17 10 11 12 13 15 15 22 16 18 19 21 21 26 31 30 27 28 29 1.7865 1.0963 1.4024 1.0934 1.4667 1.0979 1.7955 1.3416 1.5203 1.7624 1.489 1.0979 2.0733 1.0927 1.0924 1.1012 1.1005 1.6459 1.452 1.0968 1.0978 2.3102 2.3469 2.0554 1.153 1.4543 1.3503 1.3412 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 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 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 4 12 12 13 1 1 15 3 3 3 6 6 14 4 4 18 19 2 3 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 6 6 6 14 14 14 15 15 15 15 15 15 17 17 17 17 24 25 26 26 26 26 26 26 7 14 23 14 23 23 4 8 24 8 24 24 15 25 25 6 9 17 9 17 17 10 11 11 12 13 15 13 15 15 15 22 22 6 14 16 14 16 16 18 19 21 21 31 30 27 28 29 28 29 29 101.7604 95.7523 103.9877 118.1412 115.052 117.1177 106.3136 106.0792 102.4976 112.775 118.7943 109.079 118.8414 123.4046 117.7503 112.4543 113.2929 110.9387 115.0589 103.0466 100.8446 120.3756 122.079 117.544 111.7076 111.1223 112.6015 109.642 106.212 105.243 122.9599 117.4743 117.2136 113.2672 117.4754 106.8957 103.1562 105.1367 110.2817 85.2112 94.508 90.7606 89.5083 91.5293 95.3974 110.077 109.7707 109.7995 109.205 109.1456 108.8188 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A52 A53 A54 A55 A56 A57 A58 A59 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 18 18 19 21 18 18 -1 -1 -1 -1 -2 -2 -2 -2 184.0164 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.2689 179.8565 178.8123 179.5981 182.0651 179.9245 179.3605 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 7 7 7 14 14 14 23 23 23 2 2 7 7 23 23 1 1 1 8 8 8 24 24 24 1 4 8 15 15 25 25 5 5 5 25 25 25 5 15 2 2 2 9 9 9 17 17 17 2 2 6 6 9 9 4 4 4 12 12 12 13 13 13 1 1 1 22 22 22 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 14 14 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 5 5 5 5 15 15 15 15 15 15 25 25 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 26 26 4 8 24 4 8 24 4 8 24 15 22 15 22 15 22 6 9 17 6 9 17 6 9 17 31 31 31 10 11 10 11 6 14 16 6 14 16 30 30 12 13 15 12 13 15 12 13 15 18 19 18 19 18 19 3 14 16 3 14 16 3 14 16 3 6 16 3 6 16 27 28 29 27 28 29 -56.486 -176.7601 68.889 63.8566 -56.4175 -170.7684 -176.3271 63.3988 -50.9521 -72.8778 89.2023 33.7524 -164.1675 178.1851 -19.7348 -63.0844 69.5166 -177.8981 52.7561 -174.6429 -62.0576 -177.8025 -45.2014 67.3838 149.3845 -93.8634 37.2465 0.3219 -179.2419 179.6008 0.037 136.9518 -102.8591 21.6322 -42.368 77.8212 -157.6876 7.5948 -173.119 174.7183 -62.4856 55.2969 42.9927 165.7888 -76.4286 -65.7636 57.0325 174.815 -158.099 23.9712 81.3401 -96.5897 -37.8081 144.2621 82.3561 -45.6869 -161.2817 -40.2097 -168.2528 76.1525 -156.4449 75.512 -40.0827 -59.2093 66.1561 178.0115 138.667 -95.9675 15.8879 -163.0273 -42.5587 76.6173 14.909 135.3776 -105.4463 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 352 A 332 A 593 352 1842.0319225337 31 1.00e+00 60 F Berny optimization. saddle point Step number 3 out of a maximum of 175 All quantities printed in internal units (Hartrees-Bohrs-Radians) -0.00660 0.00001 0.00090 0.00305 0.00604 0.00692 0.00846 0.00949 0.01245 0.01491 0.01785 0.02026 0.02220 0.02345 0.02395 0.02657 0.02697 0.02790 0.02866 0.03265 0.03443 0.03621 0.03826 0.04108 0.04391 0.04649 0.04739 0.04891 0.04983 0.05497 0.05707 0.05829 0.05848 0.06265 0.06627 0.07560 0.07575 0.08310 0.08690 0.09383 0.09542 0.09859 0.10586 0.10922 0.10981 0.11550 0.11663 0.11775 0.12021 0.12074 0.13331 0.13771 0.14307 0.15260 0.15724 0.16186 0.17386 0.17756 0.17904 0.20812 0.23379 0.26734 0.27385 0.28149 0.29534 0.29968 0.31470 0.34567 0.34715 0.35036 0.35071 0.35267 0.35332 0.35671 0.35709 0.35790 0.36136 0.36606 0.36803 0.36901 0.37137 0.37547 0.42092 0.42902 0.44820 0.63559 1.35970 5.060387179e-11 -5.52404825e-08 Linear search 1 2 3 0.01024247 0.00019395 0.00000005 0.00018787 0.00000049 0.00000049 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.37633 2.07177 2.65056 2.06634 2.77188 2.07468 3.39343 2.53548 2.87197 3.33018 2.81262 2.07486 3.91981 2.06493 2.06435 2.08091 2.07947 3.11609 2.74289 2.07265 2.07442 4.36536 4.43540 3.88333 2.17879 2.74819 2.55163 2.53459 2.07485 2.07498 2.07509 1.77695 1.67230 1.81402 2.06221 2.00716 2.04407 1.85623 1.85057 1.78820 1.96861 2.07262 1.90487 2.07381 2.15294 2.05635 1.96347 1.97768 1.93579 2.00800 1.79714 1.76065 2.10089 2.13083 2.05145 1.95084 1.94068 1.96439 1.91531 1.85108 1.83607 2.14671 2.04993 2.04508 1.97703 2.05306 1.86477 1.79905 1.83428 1.92456 1.48788 1.65041 1.58267 1.56204 1.59823 1.66356 1.91946 1.91729 1.91666 1.90546 1.90347 1.90128 3.21245 3.14471 3.13872 3.11823 3.13537 3.17966 3.13961 3.13057 -0.98939 -3.08886 1.19795 1.11180 -0.98767 -2.98405 -3.08007 1.10364 -0.89273 -1.27168 1.55549 0.59113 -2.86489 3.11061 -0.34540 -1.10002 1.21516 -3.10239 0.92135 -3.04666 -1.08103 -3.10141 -0.78623 1.17940 2.60301 -1.64248 0.64672 0.00768 -3.12746 3.13438 -0.00076 2.37105 -1.81403 0.35968 -0.75648 1.34163 -2.76785 0.14633 -3.01001 3.04720 -1.08885 0.96612 0.74702 2.89416 -1.33405 -1.15097 0.99616 3.05113 -2.76257 0.41720 1.41653 -1.68688 -0.66257 2.51720 1.43793 -0.79938 -2.81581 -0.70037 -2.93767 1.32908 -2.72943 1.31645 -0.69998 -1.03312 1.15580 3.10649 2.42209 -1.67218 0.27851 -2.82383 -0.72189 1.36080 0.27972 2.38165 -1.81885 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 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 -0.00007 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00007 0.00008 -0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00006 -0.00014 0.00008 0.00006 0.00001 -0.00004 -0.00027 -0.00004 0.00003 0.00009 0.00019 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 -0.00000 -0.00003 -0.00005 -0.00003 0.00009 0.00010 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00014 -0.00013 -0.00015 -0.00015 -0.00014 0.00002 0.00002 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00006 0.00004 0.00004 0.00007 0.00005 0.00005 0.00006 0.00004 0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 0.03962 0.03935 0.03938 0.03959 0.03932 0.03935 -0.00007 0.00000 0.00001 0.00000 0.00001 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00002 -0.00001 0.00000 -0.00000 0.00002 -0.00002 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00002 -0.00000 0.00001 0.00000 -0.00001 -0.00001 0.00001 0.00002 0.00000 -0.00001 -0.00000 -0.00001 0.00001 0.00000 -0.00001 -0.00001 0.00000 0.00003 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00001 -0.00000 0.00002 -0.00001 -0.00001 -0.00002 0.00003 -0.00001 0.00000 0.00000 -0.00000 0.00001 -0.00002 -0.00007 0.00008 -0.00000 0.00001 -0.00001 -0.00002 0.00003 0.00006 -0.00014 0.00008 0.00006 0.00001 -0.00004 -0.00027 -0.00004 0.00003 0.00009 0.00019 0.00002 0.00002 0.00002 0.00002 0.00002 0.00003 0.00001 0.00001 0.00001 0.00000 0.00000 0.00002 0.00002 -0.00001 -0.00001 -0.00002 -0.00004 -0.00002 0.00000 -0.00002 -0.00000 -0.00003 -0.00005 -0.00003 0.00009 0.00010 0.00007 0.00000 0.00000 0.00000 0.00000 -0.00015 -0.00014 -0.00013 -0.00015 -0.00015 -0.00014 0.00002 0.00002 -0.00004 -0.00002 -0.00003 -0.00002 -0.00001 -0.00001 -0.00001 0.00001 0.00000 -0.00002 0.00001 -0.00002 0.00001 -0.00000 0.00002 0.00006 0.00004 0.00004 0.00007 0.00005 0.00005 0.00006 0.00004 0.00004 -0.00003 -0.00004 -0.00004 -0.00003 -0.00004 -0.00004 0.03962 0.03934 0.03938 0.03959 0.03931 0.03935 3.37626 2.07177 2.65057 2.06634 2.77189 2.07469 3.39344 2.53548 2.87197 3.33018 2.81261 2.07486 3.91980 2.06493 2.06435 2.08091 2.07947 3.11611 2.74288 2.07265 2.07441 4.36538 4.43538 3.88334 2.17879 2.74819 2.55163 2.53459 2.07485 2.07498 2.07509 1.77697 1.67230 1.81404 2.06221 2.00716 2.04406 1.85624 1.85059 1.78821 1.96860 2.07262 1.90486 2.07381 2.15294 2.05634 1.96347 1.97768 1.93583 2.00799 1.79713 1.76064 2.10090 2.13083 2.05145 1.95084 1.94068 1.96439 1.91532 1.85107 1.83607 2.14673 2.04992 2.04507 1.97700 2.05309 1.86476 1.79905 1.83428 1.92456 1.48789 1.65040 1.58260 1.56212 1.59822 1.66356 1.91945 1.91727 1.91670 1.90552 1.90333 1.90136 3.21252 3.14472 3.13868 3.11796 3.13534 3.17969 3.13969 3.13076 -0.98937 -3.08884 1.19797 1.11182 -0.98765 -2.98402 -3.08006 1.10365 -0.89272 -1.27168 1.55549 0.59115 -2.86486 3.11060 -0.34541 -1.10004 1.21513 -3.10242 0.92135 -3.04668 -1.08103 -3.10144 -0.78628 1.17936 2.60310 -1.64238 0.64679 0.00768 -3.12746 3.13438 -0.00075 2.37090 -1.81417 0.35954 -0.75663 1.34148 -2.76799 0.14635 -3.00999 3.04717 -1.08888 0.96610 0.74700 2.89414 -1.33407 -1.15098 0.99616 3.05114 -2.76258 0.41721 1.41651 -1.68687 -0.66257 2.51723 1.43799 -0.79933 -2.81577 -0.70030 -2.93762 1.32913 -2.72937 1.31650 -0.69994 -1.03314 1.15576 3.10645 2.42206 -1.67222 0.27847 -2.78420 -0.68255 1.40018 0.31931 2.42097 -1.77950 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.070468 0.010243 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -2.759270e-08 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 14 14 15 17 17 17 20 20 24 25 26 26 26 2 7 14 23 4 8 24 5 15 25 6 9 17 10 11 12 13 15 15 22 16 18 19 21 21 26 31 30 27 28 29 1.7867 1.0963 1.4026 1.0935 1.4668 1.0979 1.7957 1.3417 1.5198 1.7623 1.4884 1.098 2.0743 1.0927 1.0924 1.1012 1.1004 1.649 1.4515 1.0968 1.0977 2.31 2.3471 2.055 1.153 1.4543 1.3503 1.3412 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 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 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 4 12 12 13 1 1 15 3 3 3 6 6 14 4 4 18 19 2 3 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 6 6 6 14 14 14 15 15 15 15 15 15 17 17 17 17 24 25 26 26 26 26 26 26 7 14 23 14 23 23 4 8 24 8 24 24 15 25 25 6 9 17 9 17 17 10 11 11 12 13 15 13 15 15 15 22 22 6 14 16 14 16 16 18 19 21 21 31 30 27 28 29 28 29 29 101.8116 95.8157 103.9359 118.156 115.002 117.1165 106.3544 106.0298 102.4566 112.7933 118.7523 109.1411 118.8205 123.3542 117.82 112.4987 113.3129 110.9129 115.05 102.9687 100.8779 120.3724 122.0874 117.5393 111.775 111.1929 112.5512 109.7391 106.0589 105.1991 122.9975 117.4521 117.1745 113.2752 117.6316 106.8434 103.078 105.0967 110.2692 85.2491 94.5616 90.6802 89.4985 91.5717 95.3147 109.977 109.8527 109.8167 109.175 109.0607 108.9353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 A55 A56 A57 A58 4 18 21 17 4 18 21 17 17 20 21 17 17 20 21 19 26 20 21 19 26 19 21 18 18 19 21 18 -1 -1 -1 -1 -2 -2 -2 184.0601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1786 179.8357 178.6616 179.6435 182.1811 179.8862 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 7 7 7 14 14 14 23 23 23 2 2 7 7 23 23 1 1 1 8 8 8 24 24 24 1 4 8 15 15 25 25 5 5 5 25 25 25 5 15 2 2 2 9 9 9 17 17 17 2 2 6 6 9 9 4 4 4 12 12 12 13 13 13 1 1 1 22 22 22 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 14 14 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 5 5 5 5 15 15 15 15 15 15 25 25 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 26 4 8 24 4 8 24 4 8 24 15 22 15 22 15 22 6 9 17 6 9 17 6 9 17 31 31 31 10 11 10 11 6 14 16 6 14 16 30 30 12 13 15 12 13 15 12 13 15 18 19 18 19 18 19 3 14 16 3 14 16 3 14 16 3 6 16 3 6 16 27 28 29 27 28 -56.6879 -176.9787 68.6372 63.7015 -56.5892 -170.9733 -176.4751 63.2342 -51.1499 -72.8619 89.1231 33.8693 -164.1458 178.2249 -19.7902 -63.0262 69.6238 -177.754 52.7892 -174.5607 -61.9385 -177.6978 -45.0477 67.5745 149.1414 -94.1072 37.0544 0.4398 -179.1904 179.5867 -0.0434 135.851 -103.936 20.608 -43.3434 76.8696 -158.5863 8.3839 -172.4612 174.5917 -62.3867 55.3547 42.8014 165.8229 -76.4357 -65.9459 57.0756 174.817 -158.2833 23.904 81.1614 -96.6514 -37.9623 144.2249 82.3871 -45.8008 -161.3341 -40.128 -168.316 76.1508 -156.3849 75.4272 -40.1061 -59.1932 66.2224 177.9888 138.7753 -95.8091 15.9573 -161.7934 -41.3614 77.9679 16.0266 136.4586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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 0 375.5697 AuxInfo=1/1/N:5,14,6,1,4,3,15,2,25,24;26,20,21;18;19;17/CRV:1.3,2.3,5.3,6.3;2.2,3.1;;;/rA:31CCC3CC3CHHHHHHHC3CHPdClClC2N2HHSSCHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s4;s17;s17;;s17s20;s14;s1;s2;s3;s20;s26;s26;s26;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.786539 0.000000 3.175595 3.955098 0.000000 2.610532 1.466668 3.357742 0.000000 4.239440 5.209531 1.341634 4.665728 0.000000 3.022369 2.456884 2.645220 1.488951 3.768783 0.000000 1.096306 2.278597 2.931880 2.707570 4.040913 3.285834 0.000000 2.341715 1.097907 4.510166 2.145514 5.661952 2.699202 3.143365 0.000000 2.918793 2.151732 3.290921 1.097888 4.619789 2.192507 2.576158 3.079579 0.000000 4.601162 5.586485 2.115827 5.157429 1.092737 4.066752 4.639629 5.844442 5.314960 0.000000 5.033253 6.053699 2.133082 5.447400 1.092399 4.668946 4.647186 6.609281 5.217700 1.868534 0.000000 3.951106 3.417598 2.708414 2.154652 3.698213 1.101202 4.000857 3.745570 2.474453 4.082324 4.460196 0.000000 3.511597 2.754445 3.496694 2.146853 4.455791 1.100480 4.040383 2.540509 3.089872 4.511841 5.440302 1.799558 0.000000 1.402394 2.379215 2.540977 2.769260 3.430067 2.430094 2.149155 2.531720 3.323345 3.537997 4.399860 3.355718 2.740243 0.000000 2.508149 2.998752 1.520282 2.609545 2.465572 1.645919 2.793100 3.264948 3.046128 2.656199 3.484981 2.221208 2.207382 1.452027 0.000000 3.406379 3.849534 2.118114 3.470685 2.524321 2.204028 3.827033 3.861651 4.024058 2.272128 3.606119 2.592749 2.337819 2.102029 1.097763 0.000000 4.546015 2.936503 5.172075 2.073292 6.411928 2.812342 4.694019 3.141327 2.521988 6.846065 7.164167 3.003251 2.901028 4.660133 4.382597 4.980188 0.000000 5.446205 4.337054 4.872021 2.972519 5.979044 3.363236 5.175675 4.911520 2.625951 6.636772 6.440838 2.820753 3.944413 5.501517 4.734997 5.361887 2.310205 0.000000 4.735703 3.038498 6.355437 3.251400 7.548104 3.883974 5.310004 2.499541 4.099421 7.745315 8.470440 4.547434 3.419930 4.867441 5.146734 5.581502 2.346946 4.656382 0.000000 7.716276 6.014082 8.175022 5.277656 9.324002 5.787259 7.859840 5.997838 5.551443 9.715810 10.012451 5.663373 5.609860 7.799725 7.428233 7.835875 3.208171 3.964331 3.973018 0.000000 6.571300 4.886205 7.077816 4.126111 8.254828 4.682342 6.718731 4.915563 4.438453 8.658037 8.965046 4.630314 4.558346 6.661420 6.314652 6.771513 2.055380 3.112506 3.106438 1.152975 0.000000 2.142172 2.901018 3.434452 3.505354 4.101799 3.043969 3.094246 2.624509 4.240863 3.931183 5.125592 4.016630 2.958174 1.096791 2.183558 2.351131 5.155797 6.278690 4.909495 8.157402 7.052937 0.000000 1.093449 2.309052 4.176482 3.486195 5.124281 3.991866 1.847355 2.604216 3.835013 5.389672 5.899837 4.980331 4.310352 2.135484 3.470180 4.237448 5.240335 6.372981 5.006578 8.309705 7.189887 2.429819 0.000000 2.793527 1.795489 5.370382 2.812779 6.644541 4.136156 2.936397 2.391211 2.984196 7.141234 7.357558 4.959617 4.471508 3.900062 4.671802 5.594785 3.649909 5.048505 3.495702 6.280876 5.260560 4.381132 2.793885 0.000000 3.453600 3.976403 1.762386 3.211098 2.740347 3.190691 2.707510 4.854434 2.574091 3.745991 2.943093 3.090227 4.269740 3.508470 2.812890 3.693550 4.899129 4.145879 6.462264 7.804611 6.734930 4.581290 4.457221 4.938285 0.000000 9.163560 7.448074 9.577119 6.730705 10.696868 7.202429 9.303122 7.394421 6.973158 11.076866 11.361903 7.019407 6.982520 9.241058 8.847237 9.209071 4.662315 5.205196 5.227966 1.454287 2.607260 9.567609 9.733710 7.622298 9.181550 0.000000 9.536602 7.787197 10.141596 7.216485 11.257451 7.649822 9.786650 7.587759 7.589644 11.558153 11.990506 7.569589 7.288833 9.578893 9.277965 9.577658 5.154482 6.038605 5.245283 2.101599 3.158313 9.789774 10.027666 7.955453 9.876372 1.097954 0.000000 9.676300 8.024215 9.747086 7.153735 10.788029 7.456483 9.783823 7.994224 7.362229 11.154644 11.408488 7.123641 7.248290 9.642691 9.094812 9.383541 5.133928 5.309670 5.951204 2.097838 3.152329 9.992263 10.330592 8.362137 9.382447 1.098033 1.790065 0.000000 9.560800 7.843633 10.084809 7.164986 11.249478 7.804684 9.615677 7.888904 7.280867 11.709332 11.864890 7.632339 7.692863 9.779392 9.437287 9.895694 5.132957 5.531561 5.765686 2.098247 3.152775 10.171871 10.100472 7.791411 9.515721 1.098097 1.789458 1.785885 0.000000 4.467908 5.249873 2.312913 4.547870 2.640957 4.384911 3.664444 6.110080 3.894472 3.732032 2.319867 4.164498 5.427630 4.452098 3.728494 4.422972 6.200313 5.202516 7.797502 9.009992 7.972623 5.475429 5.384438 6.140392 1.341221 10.352097 11.090233 10.484337 10.667135 0.000000 3.719761 2.275181 6.185225 3.185766 7.466855 4.423128 4.087701 2.338084 3.629294 7.860253 8.268208 5.245914 4.470669 4.545444 5.254451 6.034636 3.302536 5.166422 2.470797 5.495373 4.566405 4.811471 3.687598 1.350283 5.906849 6.766979 6.960213 7.591078 6.970563 7.184381 0.000000 C10H15Cl2NPdS2 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 0 375.5697 AuxInfo=1/1/N:5,14,6,1,4,3,15,2,25,24;26,20,21;18;19;17/CRV:1.3,2.3,5.3,6.3;2.2,3.1;;;/rA:31CCC3CC3CHHHHHHHC3CHPdClClC2N2HHSSCHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s4;s17;s17;;s17s20;s14;s1;s2;s3;s20;s26;s26;s26;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4610494 0.1836373 0.1532672 -100.23628 -100.22428 -87.79418 -87.76719 -14.14368 -10.14212 -10.12696 -10.12424 -10.11586 -10.11345 -10.10969 -10.10348 -10.08231 -10.06757 -10.05070 -9.08040 -9.06884 -7.73156 -7.70536 -7.10397 -7.09696 -7.09633 -7.09356 -7.08468 -7.08429 -5.92862 -5.92216 -5.91338 -5.90261 -5.89625 -5.88680 -3.39288 -2.12931 -2.12333 -2.08954 -0.97112 -0.93544 -0.87453 -0.82966 -0.82598 -0.80982 -0.76790 -0.74364 -0.73871 -0.72840 -0.67023 -0.65785 -0.61449 -0.58633 -0.57367 -0.56841 -0.52449 -0.52077 -0.51775 -0.51757 -0.51072 -0.49522 -0.48620 -0.47917 -0.47120 -0.45338 -0.43470 -0.42313 -0.41382 -0.41040 -0.39465 -0.38980 -0.38391 -0.37279 -0.36995 -0.36882 -0.33195 -0.32537 -0.31087 -0.29041 -0.28999 -0.28457 -0.28090 -0.27512 -0.26709 -0.25203 -0.24596 -0.23691 -0.10307 -0.00468 0.01459 0.03560 0.04348 0.04789 0.06309 0.06858 0.07821 0.09603 0.09867 0.10668 0.12098 0.12541 0.13069 0.13534 0.15430 0.15528 0.15898 0.16359 0.16668 0.16695 0.17785 0.19114 0.19603 0.20770 0.21295 0.21360 0.22674 0.25829 0.26072 0.26879 0.28012 0.30444 0.31530 0.33601 0.35293 0.37332 0.38678 0.39062 0.41404 0.42433 0.42947 0.44374 0.44580 0.45080 0.46390 0.47080 0.47713 0.48458 0.49154 0.49762 0.50027 0.51467 0.52080 0.53130 0.54187 0.54739 0.56314 0.57238 0.58233 0.58864 0.60123 0.60494 0.61105 0.61469 0.62150 0.63682 0.63912 0.64118 0.65673 0.65905 0.65989 0.66345 0.66383 0.66954 0.67446 0.67971 0.68660 0.68940 0.69057 0.70668 0.70798 0.71495 0.71677 0.72501 0.72681 0.73518 0.75002 0.76358 0.76982 0.77779 0.79031 0.79706 0.80158 0.81901 0.82573 0.84033 0.85623 0.86217 0.87309 0.88293 0.89575 0.89910 0.90692 0.91332 0.91606 0.91998 0.92737 0.93861 0.94953 0.95251 0.96847 0.97205 0.98248 1.00060 1.00689 1.02395 1.03894 1.04208 1.04785 1.05948 1.09594 1.10215 1.11575 1.12731 1.13258 1.14787 1.16229 1.16346 1.17847 1.19732 1.21013 1.21637 1.23121 1.24200 1.26313 1.27751 1.30499 1.32456 1.34809 1.35323 1.37778 1.40225 1.43188 1.44272 1.46109 1.49326 1.49946 1.52623 1.54260 1.54728 1.55131 1.56397 1.58454 1.58629 1.58772 1.59558 1.60423 1.61171 1.61881 1.65009 1.66749 1.67460 1.68182 1.70757 1.72937 1.73417 1.75611 1.75664 1.77250 1.79088 1.81179 1.81604 1.83441 1.83607 1.85738 1.87003 1.87148 1.88104 1.89667 1.90752 1.91800 1.92435 1.93546 1.98232 1.98681 2.01216 2.01821 2.02376 2.04855 2.05845 2.10246 2.12331 2.13483 2.15613 2.16316 2.18165 2.18217 2.19189 2.21061 2.21677 2.22303 2.22787 2.23802 2.25111 2.27680 2.30867 2.33723 2.34784 2.34974 2.35702 2.37338 2.37780 2.38749 2.39096 2.40586 2.41043 2.41934 2.42833 2.44526 2.46574 2.47870 2.51247 2.55581 2.57326 2.58351 2.63780 2.66890 2.68867 2.71096 2.73766 2.75098 2.75439 2.75583 2.82136 2.82824 2.87381 2.89097 2.91244 2.93982 2.96299 2.98195 2.99022 2.99812 3.04447 3.09855 3.40715 51.41161 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 C C C C C C H H H H H H H C C H Pd Cl Cl C N H H S S C H H H H H 0.127583 -0.246273 -0.120269 -0.067034 -0.015099 0.084583 0.060613 0.066268 0.060556 0.020574 0.017775 0.073030 0.048979 0.012770 -0.050377 0.021909 -0.085845 -0.312448 -0.337949 -0.276030 0.204024 0.062269 0.055032 0.035430 0.070328 0.085690 0.081108 0.081315 0.081003 0.064052 0.096434 -0.00000 1.8862 0.1915 -2.5410 3.1704 -77.0773 -144.0009 -137.6590 11.0236 -5.1439 2.2731 42.5018 -24.4218 -18.0800 11.0236 -5.1439 2.2731 -297.1806 1.7585 -10.0324 -6.3841 -92.1469 -9.7309 -9.5976 -7.7200 -0.8933 -28.1480 -4437.0805 -2191.2901 -849.2749 237.4828 66.9165 19.2431 -14.2233 -14.0502 -24.4532 -1243.4458 -1119.2455 -507.0656 -25.5647 8.2895 -5.0212 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 0 375.5697 AuxInfo=1/1/N:5,14,6,1,4,3,15,2,25,24;26,20,21;18;19;17/CRV:1.3,2.3,5.3,6.3;2.2,3.1;;;/rA:31CCC3CC3CHHHHHHHC3CHPdClClC2N2HHSSCHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s4;s17;s17;;s17s20;s14;s1;s2;s3;s20;s26;s26;s26;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.000000 1.786677 0.000000 3.178349 3.957081 0.000000 2.611444 1.466816 3.359196 0.000000 4.252270 5.214961 1.341720 4.664876 0.000000 3.023278 2.457161 2.647519 1.488374 3.764809 0.000000 1.096336 2.279490 2.935994 2.711065 4.055053 3.289481 0.000000 2.341123 1.097875 4.513213 2.145840 5.667985 2.700340 3.143617 0.000000 2.921188 2.152167 3.292167 1.097971 4.618991 2.191953 2.581460 3.080014 0.000000 4.618570 5.593513 2.115853 5.154987 1.092716 4.059011 4.657433 5.852108 5.312781 0.000000 5.046183 6.059221 2.133254 5.446906 1.092409 4.665636 4.661757 6.615274 5.217276 1.868478 0.000000 3.951537 3.418190 2.707987 2.154950 3.685975 1.101169 4.004248 3.747207 2.473942 4.063777 4.448919 0.000000 3.511057 2.755065 3.497854 2.147166 4.450278 1.100407 4.042551 2.542045 3.090067 4.501663 5.435446 1.800546 0.000000 1.402615 2.380632 2.542177 2.769832 3.439158 2.430844 2.149539 2.533911 3.324433 3.551519 4.408250 3.355067 2.739587 0.000000 2.508300 3.000437 1.519784 2.610901 2.464943 1.648963 2.794389 3.268225 3.046906 2.655484 3.484439 2.221764 2.209394 1.451473 0.000000 3.406285 3.851178 2.116972 3.471528 2.519362 2.206124 3.828021 3.865206 4.024296 2.264132 3.601959 2.592567 2.339370 2.101369 1.097733 0.000000 4.547296 2.937047 5.174172 2.074274 6.407077 2.811328 4.698609 3.140705 2.523440 6.836647 7.159725 3.004560 2.900784 4.660818 4.384666 4.981388 0.000000 5.450606 4.339286 4.873655 2.974091 5.968879 3.360397 5.185010 4.911957 2.630020 6.619380 6.431241 2.817850 3.941106 5.502524 4.735488 5.359980 2.310049 0.000000 4.736833 3.040297 6.359356 3.253607 7.549248 3.885581 5.313039 2.500314 4.101457 7.744371 8.471743 4.550907 3.422626 4.869966 5.151150 5.585870 2.347115 4.656315 0.000000 7.717396 6.014903 8.175746 5.278012 9.314081 5.785875 7.863861 5.998156 5.551314 9.699192 10.002137 5.663883 5.610160 7.800368 7.429955 7.836990 3.207711 3.959471 3.974222 0.000000 6.572148 4.886500 7.079367 4.126634 8.246826 4.681204 6.722844 4.914869 4.439060 8.643811 8.957085 4.631628 4.558385 6.661824 6.316586 6.772741 2.054972 3.109975 3.106030 1.152966 0.000000 2.142129 2.901538 3.435427 3.504317 4.110981 3.042556 3.094361 2.625569 4.240769 3.945827 5.134381 4.014130 2.954701 1.096801 2.182627 2.349833 5.153863 6.276698 4.909775 8.155631 7.050629 0.000000 1.093461 2.308441 4.179634 3.486492 5.140078 3.991895 1.846877 2.601650 3.837411 5.411695 5.916318 4.980189 4.308465 2.135677 3.470126 4.236988 5.240442 6.377214 5.005553 8.309819 7.189448 2.429785 0.000000 2.793017 1.795727 5.370306 2.812511 6.650253 4.135992 2.933900 2.392248 2.982960 7.150268 7.363229 4.959564 4.472911 3.901175 4.672218 5.595779 3.651934 5.052285 3.499977 6.283946 5.262798 4.383023 2.794102 0.000000 3.444496 3.974920 1.762257 3.218159 2.739668 3.201975 2.696950 4.854730 2.581790 3.745451 2.942127 3.106756 4.279826 3.502110 2.813387 3.695821 4.913644 4.170094 6.471371 7.820989 6.751578 4.575436 4.446758 4.930472 0.000000 9.164929 7.449348 9.577038 6.730899 10.685091 7.200913 9.306973 7.395717 6.972286 11.057991 11.349209 7.019268 6.983217 9.242003 8.848831 9.210218 4.661810 5.198489 5.230570 1.454278 2.607241 9.566510 9.734365 7.625983 9.197458 0.000000 9.539592 7.790983 10.138700 7.216977 11.242122 7.645111 9.792481 7.590805 7.590042 11.534910 11.974382 7.564666 7.285135 9.579030 9.276673 9.574178 5.153698 6.029563 5.250108 2.100351 3.156991 9.787386 10.031034 7.966303 9.890570 1.097961 0.000000 9.677925 8.026133 9.746211 7.153566 10.774023 7.456838 9.786157 7.998779 7.358205 11.134083 11.392048 7.124392 7.253551 9.645575 9.098081 9.388031 5.133736 5.296636 5.959266 2.098853 3.153515 9.994844 10.331947 8.363917 9.396423 1.098031 1.789736 0.000000 9.560084 7.841414 10.088666 7.165284 11.243331 7.804769 9.618961 7.884691 7.282102 11.695893 11.859146 7.636609 7.693462 9.779112 9.440266 9.898344 5.132459 5.534714 5.759450 2.098450 3.152853 10.168166 10.097326 7.789251 9.535981 1.098092 1.788517 1.787178 0.000000 4.458980 5.248500 2.311354 4.554539 2.639028 4.394290 3.655564 6.109513 3.902908 3.729751 2.318673 4.178941 5.435603 4.444023 3.726561 4.421947 6.215104 5.228613 7.806155 9.028084 7.990659 5.467113 5.373579 6.133499 1.341246 10.369991 11.105474 10.499872 10.691255 0.000000 3.718683 2.276148 6.187993 3.188625 7.472920 4.426121 4.086285 2.339071 3.631211 7.868262 8.274230 5.250223 4.475404 4.547348 5.257827 6.038673 3.308126 5.173044 2.477499 5.502682 4.572473 4.812994 3.684423 1.350262 5.906027 6.775230 6.976030 7.599507 6.969889 7.183682 0.000000 C10H15Cl2NPdS2 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 0 375.5697 AuxInfo=1/1/N:5,14,6,1,4,3,15,2,25,24;26,20,21;18;19;17/CRV:1.3,2.3,5.3,6.3;2.2,3.1;;;/rA:31CCC3CC3CHHHHHHHC3CHPdClClC2N2HHSSCHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s4;s17;s17;;s17s20;s14;s1;s2;s3;s20;s26;s26;s26;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4607778 0.1834035 0.1531419 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 Differentiating once with respect to nuclear coordinates. Defaulting to unpruned grid for atomic number 46. Keep R1 ints in memory in canonical form, NReq=1549865791. 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 0. 90 vectors produced by pass 0 Test12= 2.15D-14 1.04D-09 XBig12= 1.37D-01 1.29D-01. AX will form 90 AO Fock derivatives at one time. 90 vectors produced by pass 1 Test12= 2.15D-14 1.04D-09 XBig12= 2.11D-02 4.77D-02. 90 vectors produced by pass 2 Test12= 2.15D-14 1.04D-09 XBig12= 5.52D-04 5.31D-03. 90 vectors produced by pass 3 Test12= 2.15D-14 1.04D-09 XBig12= 5.45D-06 3.74D-04. 90 vectors produced by pass 4 Test12= 2.15D-14 1.04D-09 XBig12= 3.19D-08 2.47D-05. 90 vectors produced by pass 5 Test12= 2.15D-14 1.04D-09 XBig12= 1.05D-10 1.43D-06. 72 vectors produced by pass 6 Test12= 2.15D-14 1.04D-09 XBig12= 3.46D-13 6.78D-08. 16 vectors produced by pass 7 Test12= 2.15D-14 1.04D-09 XBig12= 1.02D-15 4.82D-09. InvSVY: IOpt=1 It= 1 EMax= 3.89D-16 Solved reduced A of dimension 628 with 96 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 6 6 6 6 6 6 1 1 1 1 1 1 1 6 6 1 46 17 17 6 7 1 1 16 16 6 1 1 1 1 1 0.000082532 -0.000052441 0.000049164 -0.000107901 0.000102824 -0.000185641 0.000144470 0.000223748 0.000257141 0.000044906 -0.000043570 -0.000039946 0.000003716 -0.000115069 -0.000058558 -0.000606245 -0.000003959 -0.000087161 0.000045684 -0.000012397 0.000070136 0.000043017 -0.000019292 -0.000036944 -0.000024798 0.000040785 0.000011401 -0.000018860 -0.000016103 -0.000002345 0.000030963 0.000014517 -0.000001576 0.000114328 -0.000030405 0.000026621 -0.000023134 0.000025260 0.000030032 0.000030122 -0.000059832 -0.000115097 0.000123069 -0.000104375 0.000153889 0.000110678 0.000017094 0.000032382 -0.000029547 -0.000061619 0.000064556 -0.000058407 -0.000012856 -0.000069818 -0.000127579 0.000020251 -0.000127629 -0.000035607 0.000153618 -0.000089426 0.000001394 0.000006608 0.000033163 0.000005974 -0.000000319 -0.000001949 -0.000005515 -0.000008127 0.000055395 0.000142437 -0.000001086 0.000205778 -0.000030507 -0.000027836 -0.000080320 0.000088324 -0.000338693 0.000154243 0.000074910 0.000025643 0.000045300 -0.000071597 0.000009145 -0.000120130 -0.000050998 0.000149662 -0.000017857 0.000126769 0.000063048 -0.000122886 -0.000022600 0.000055777 -0.000031916 0.000606245 0.000109420 8 -2287.21850340 PT5380.600S 2022-05-11T12:02:50.000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 15 17 18 19 20 21 24 25 26 C C C C C C C C Pd Cl Cl C N S S C 0.243227 -0.180005 -0.120269 -0.006477 0.023250 0.206591 0.075039 -0.028468 -0.085845 -0.312448 -0.337949 -0.276030 0.204024 0.131864 0.134380 0.329116 -0.00000 -100.23621 -100.22442 -87.79431 -87.76727 -14.14376 -10.14181 -10.12703 -10.12419 -10.11589 -10.11346 -10.10971 -10.10324 -10.08263 -10.06758 -10.05085 -9.08032 -9.06899 -7.73171 -7.70543 -7.10390 -7.09688 -7.09625 -7.09371 -7.08482 -7.08444 -5.92876 -5.92232 -5.91352 -5.90267 -5.89632 -5.88687 -3.39304 -2.12944 -2.12350 -2.08968 -0.97120 -0.93520 -0.87454 -0.82962 -0.82602 -0.80973 -0.76793 -0.74356 -0.73873 -0.72852 -0.67016 -0.65787 -0.61443 -0.58628 -0.57365 -0.56833 -0.52434 -0.52074 -0.51773 -0.51766 -0.51077 -0.49528 -0.48608 -0.47917 -0.47122 -0.45342 -0.43460 -0.42308 -0.41385 -0.41051 -0.39470 -0.39000 -0.38405 -0.37282 -0.36987 -0.36876 -0.33206 -0.32547 -0.31094 -0.29054 -0.29004 -0.28460 -0.28096 -0.27513 -0.26718 -0.25209 -0.24609 -0.23700 -0.10289 -0.00481 0.01452 0.03553 0.04344 0.04776 0.06304 0.06836 0.07818 0.09618 0.09862 0.10671 0.12084 0.12528 0.13084 0.13543 0.15410 0.15564 0.15898 0.16360 0.16668 0.16687 0.17769 0.19117 0.19588 0.20775 0.21288 0.21338 0.22673 0.25838 0.26091 0.26886 0.27995 0.30446 0.31543 0.33612 0.35351 0.37302 0.38680 0.39040 0.41402 0.42424 0.42925 0.44340 0.44585 0.45056 0.46376 0.47084 0.47712 0.48443 0.49147 0.49736 0.49996 0.51469 0.52112 0.53152 0.54172 0.54692 0.56322 0.57242 0.58200 0.58850 0.60115 0.60486 0.61070 0.61456 0.62171 0.63680 0.63902 0.64086 0.65670 0.65912 0.65976 0.66347 0.66377 0.66935 0.67437 0.67967 0.68682 0.68955 0.69063 0.70664 0.70833 0.71490 0.71682 0.72491 0.72672 0.73511 0.75017 0.76324 0.76979 0.77807 0.79048 0.79739 0.80171 0.81959 0.82577 0.84025 0.85642 0.86168 0.87288 0.88204 0.89564 0.89920 0.90657 0.91303 0.91592 0.91969 0.92727 0.93801 0.94938 0.95290 0.96799 0.97153 0.98252 0.99977 1.00680 1.02350 1.03909 1.04162 1.04813 1.05949 1.09565 1.10173 1.11445 1.12737 1.13269 1.14826 1.16209 1.16309 1.17802 1.19672 1.21013 1.21639 1.23144 1.24194 1.26313 1.27740 1.30443 1.32479 1.34802 1.35314 1.37809 1.40197 1.43121 1.44277 1.46095 1.49305 1.49944 1.52570 1.54235 1.54721 1.55143 1.56359 1.58436 1.58561 1.58737 1.59524 1.60432 1.61157 1.61879 1.64941 1.66764 1.67403 1.68130 1.70795 1.72945 1.73457 1.75629 1.75639 1.77214 1.79122 1.81148 1.81568 1.83478 1.83627 1.85684 1.86987 1.87156 1.88123 1.89656 1.90831 1.91782 1.92430 1.93579 1.98261 1.98653 2.01269 2.01821 2.02325 2.04852 2.05798 2.10251 2.12294 2.13481 2.15610 2.16304 2.18167 2.18187 2.19169 2.21076 2.21664 2.22251 2.22758 2.23784 2.25061 2.27620 2.30851 2.33653 2.34795 2.34952 2.35669 2.37327 2.37765 2.38736 2.39094 2.40574 2.41029 2.41932 2.42816 2.44514 2.46596 2.47842 2.51231 2.55628 2.57323 2.58317 2.63744 2.66913 2.68839 2.71106 2.73743 2.75074 2.75447 2.75569 2.82130 2.82798 2.87378 2.89124 2.91240 2.93950 2.96296 2.98218 2.98994 2.99778 3.04432 3.09871 3.40715 51.41168 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 C C C C C C H H H H H H H C C H Pd Cl Cl C N H H S S C H H H H H 0.126513 -0.245825 -0.119713 -0.066277 -0.015111 0.084586 0.060611 0.066191 0.060177 0.020797 0.017811 0.073136 0.049307 0.012986 -0.050638 0.021392 -0.085832 -0.312306 -0.338003 -0.275898 0.204105 0.062146 0.054919 0.035512 0.069801 0.085680 0.080856 0.081575 0.081058 0.064235 0.096211 -0.00000 0.000 0.000 0.000 0.000 0.000 0.000 371.374 6.432 277.593 -36.275 -8.934 248.231 ./ancestor::cml:module[@dictRef='cc:finalization']/cml:molecule[@id='mol9999'] 1.8794 0.1696 -2.5328 3.1585 -77.1152 -144.0106 -137.6239 10.9842 -5.2265 2.3271 42.4681 -24.4274 -18.0407 10.9842 -5.2265 2.3271 -297.4291 1.9606 -10.0199 -6.6273 -92.7433 -8.9493 -9.3867 -7.7315 -1.0530 -27.9178 -4441.9713 -2191.6667 -850.4332 237.2113 66.8495 19.7949 -13.5563 -14.0148 -24.1603 -1244.1783 -1119.7430 -507.6185 -25.2439 7.1310 -5.7771 (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A) (A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(A)|(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 -2287.2185034 3.748E-9 8.61E-7 31.577093,-18.1698444,-13.4072486,8.1995795,-3.7969717,1.7181567 C01 [X(C10H15Cl2N1Pd1S2)] 0.7405959 0.071268 -0.9952812 0.000001299 -0.000000016 -0.000000823 -0.000000230 -0.000000508 -0.000000682 0.000000320 -0.000001446 0.000000375 -0.000000442 0.000000334 0.000000121 0.000000055 -0.000000391 0.000001903 0.000001225 -0.000001203 0.000000693 -0.000000686 0.000000094 0.000000854 0.000000409 -0.000000051 -0.000000677 -0.000000747 0.000000578 -0.000000678 0.000000466 -0.000000882 0.000001906 0.000000059 -0.000000360 0.000002299 0.000000248 -0.000000071 0.000000964 0.000000438 -0.000000594 0.000000103 -0.000000889 -0.000000392 0.000002079 -0.000000633 0.000000497 0.000000790 0.000000840 -0.000000697 0.000001031 -0.000000104 0.000000309 -0.000000500 -0.000000069 0.000000307 0.000000121 0.000000373 0.000000103 -0.000001363 -0.000000011 0.000000543 -0.000000982 -0.000000056 0.000000251 -0.000001159 0.000000790 -0.000000596 0.000000184 -0.000000056 0.000000128 -0.000000134 -0.000000272 0.000000917 -0.000000864 -0.000001035 0.000000992 0.000001200 -0.000000217 0.000000649 -0.000001309 0.000000285 -0.000000125 -0.000002519 0.000000055 0.000000181 -0.000001578 -0.000000532 0.000000916 -0.000001919 -0.000000628 0.000000230 0.000001747 -0.000000256 0.000000304 -0.000001185 375.5697 AuxInfo=1/1/N:5,14,6,1,4,3,15,2,25,24;26,20,21;18;19;17/CRV:1.3,2.3,5.3,6.3;2.2,3.1;;;/rA:31CCC3CC3CHHHHHHHC3CHPdClClC2N2HHSSCHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s4;s17;s17;;s17s20;s14;s1;s2;s3;s20;s26;s26;s26;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; Gaussian 16 GINC-EXP-1-30 SEFOFDAU kys ES64L-G16RevC.01 87 C1[X(C10H15Cl2NPdS2)] 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 0 375.5697 AuxInfo=1/1/N:5,14,6,1,4,3,15,2,25,24;26,20,21;18;19;17/CRV:1.3,2.3,5.3,6.3;2.2,3.1;;;/rA:31CCC3CC3CHHHHHHHC3CHPdClClC2N2HHSSCHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s4;s17;s17;;s17s20;s14;s1;s2;s3;s20;s26;s26;s26;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; kys 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 14 14 15 17 17 17 20 20 24 25 26 26 26 2 7 14 23 4 8 24 5 15 25 6 9 17 10 11 12 13 15 15 22 16 18 19 21 21 26 31 30 27 28 29 1.7867 1.0963 1.4026 1.0935 1.4668 1.0979 1.7957 1.3417 1.5198 1.7623 1.4884 1.098 2.0743 1.0927 1.0924 1.1012 1.1004 1.649 1.4515 1.0968 1.0977 2.31 2.3471 2.055 1.153 1.4543 1.3503 1.3412 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 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 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 4 12 12 13 1 1 15 3 3 3 6 6 14 4 4 18 19 2 3 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 6 6 6 14 14 14 15 15 15 15 15 15 17 17 17 17 24 25 26 26 26 26 26 26 7 14 23 14 23 23 4 8 24 8 24 24 15 25 25 6 9 17 9 17 17 10 11 11 12 13 15 13 15 15 15 22 22 6 14 16 14 16 16 18 19 21 21 31 30 27 28 29 28 29 29 101.8116 95.8157 103.9359 118.156 115.002 117.1165 106.3544 106.0298 102.4566 112.7933 118.7523 109.1411 118.8205 123.3542 117.82 112.4987 113.3129 110.9129 115.05 102.9687 100.8779 120.3724 122.0874 117.5393 111.775 111.1929 112.5512 109.7391 106.0589 105.1991 122.9975 117.4521 117.1745 113.2752 117.6316 106.8434 103.078 105.0967 110.2692 85.2491 94.5616 90.6802 89.4985 91.5717 95.3147 109.977 109.8527 109.8167 109.175 109.0607 108.9353 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically A52 A53 A54 A55 A56 A57 A58 A59 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 18 18 19 21 18 18 -1 -1 -1 -1 -2 -2 -2 -2 184.0601 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically 180.1786 179.8357 178.6616 179.6435 182.1811 179.8862 179.3682 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 7 7 7 14 14 14 23 23 23 2 2 7 7 23 23 1 1 1 8 8 8 24 24 24 1 4 8 15 15 25 25 5 5 5 25 25 25 5 15 2 2 2 9 9 9 17 17 17 2 2 6 6 9 9 4 4 4 12 12 12 13 13 13 1 1 1 22 22 22 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 14 14 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 5 5 5 5 15 15 15 15 15 15 25 25 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 26 26 4 8 24 4 8 24 4 8 24 15 22 15 22 15 22 6 9 17 6 9 17 6 9 17 31 31 31 10 11 10 11 6 14 16 6 14 16 30 30 12 13 15 12 13 15 12 13 15 18 19 18 19 18 19 3 14 16 3 14 16 3 14 16 3 6 16 3 6 16 27 28 29 27 28 29 -56.6879 -176.9787 68.6372 63.7015 -56.5892 -170.9733 -176.4751 63.2342 -51.1499 -72.8619 89.1231 33.8693 -164.1458 178.2249 -19.7902 -63.0262 69.6238 -177.754 52.7892 -174.5607 -61.9385 -177.6978 -45.0477 67.5745 149.1414 -94.1072 37.0544 0.4398 -179.1904 179.5867 -0.0434 135.851 -103.936 20.608 -43.3434 76.8696 -158.5863 8.3839 -172.4612 174.5917 -62.3867 55.3547 42.8014 165.8229 -76.4357 -65.9459 57.0756 174.817 -158.2833 23.904 81.1614 -96.6514 -37.9623 144.2249 82.3871 -45.8008 -161.3341 -40.128 -168.316 76.1508 -156.3849 75.4272 -40.1061 -59.1932 66.2224 177.9888 138.7753 -95.8091 15.9573 -161.7934 -41.3614 77.9679 16.0266 136.4586 -104.2121 calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|calculate D2E/DX2 analytically|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. -0.00688 0.00003 0.00092 0.00308 0.00603 0.00687 0.00842 0.00946 0.01243 0.01490 0.01791 0.02020 0.02221 0.02351 0.02387 0.02647 0.02711 0.02782 0.02871 0.03254 0.03438 0.03621 0.03818 0.04102 0.04389 0.04646 0.04730 0.04891 0.04984 0.05483 0.05694 0.05836 0.05836 0.06238 0.06619 0.07543 0.07576 0.08309 0.08676 0.09368 0.09537 0.09858 0.10597 0.10912 0.10964 0.11542 0.11668 0.11758 0.12010 0.12074 0.13331 0.13746 0.14304 0.15271 0.15629 0.16199 0.17272 0.17698 0.17863 0.20800 0.23378 0.26700 0.27365 0.28147 0.29557 0.30008 0.31516 0.34528 0.34732 0.35043 0.35080 0.35263 0.35332 0.35673 0.35707 0.35784 0.36132 0.36595 0.36773 0.36904 0.37139 0.37547 0.41792 0.42599 0.44731 0.63540 1.35979 R1 D26 D15 R18 D12 1 -0.58078 0.27475 -0.20821 0.19118 0.18613 D25 D23 A1 A18 D14 Angle between quadratic step and forces= 82.00 degrees. 1 2 3 0.00187539 0.00000649 0.00000000 0.00000629 0.00000002 0.00000002 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 A1 A2 A3 A4 A5 A6 A7 A8 A9 A10 A11 A12 A13 A14 A15 A16 A17 A18 A19 A20 A21 A22 A23 A24 A25 A26 A27 A28 A29 A30 A31 A32 A33 A34 A35 A36 A37 A38 A39 A40 A41 A42 A43 A44 A45 A46 A47 A48 A49 A50 A51 A52 A53 A54 A55 A56 A57 A58 A59 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 D75 3.37633 2.07177 2.65056 2.06634 2.77188 2.07468 3.39343 2.53548 2.87197 3.33018 2.81262 2.07486 3.91981 2.06493 2.06435 2.08091 2.07947 3.11609 2.74289 2.07265 2.07442 4.36536 4.43540 3.88333 2.17879 2.74819 2.55163 2.53459 2.07485 2.07498 2.07509 1.77695 1.67230 1.81402 2.06221 2.00716 2.04407 1.85623 1.85057 1.78820 1.96861 2.07262 1.90487 2.07381 2.15294 2.05635 1.96347 1.97768 1.93579 2.00800 1.79714 1.76065 2.10089 2.13083 2.05145 1.95084 1.94068 1.96439 1.91531 1.85108 1.83607 2.14671 2.04993 2.04508 1.97703 2.05306 1.86477 1.79905 1.83428 1.92456 1.48788 1.65041 1.58267 1.56204 1.59823 1.66356 1.91946 1.91729 1.91666 1.90546 1.90347 1.90128 3.21245 3.14471 3.13872 3.11823 3.13537 3.17966 3.13961 3.13057 -0.98939 -3.08886 1.19795 1.11180 -0.98767 -2.98405 -3.08007 1.10364 -0.89273 -1.27168 1.55549 0.59113 -2.86489 3.11061 -0.34540 -1.10002 1.21516 -3.10239 0.92135 -3.04666 -1.08103 -3.10141 -0.78623 1.17940 2.60301 -1.64248 0.64672 0.00768 -3.12746 3.13438 -0.00076 2.37105 -1.81403 0.35968 -0.75648 1.34163 -2.76785 0.14633 -3.01001 3.04720 -1.08885 0.96612 0.74702 2.89416 -1.33405 -1.15097 0.99616 3.05113 -2.76257 0.41720 1.41653 -1.68688 -0.66257 2.51720 1.43793 -0.79938 -2.81581 -0.70037 -2.93767 1.32908 -2.72943 1.31645 -0.69998 -1.03312 1.15580 3.10649 2.42209 -1.67218 0.27851 -2.82383 -0.72189 1.36080 0.27972 2.38165 -1.81885 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00006 -0.00001 0.00001 0.00003 0.00006 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00007 0.00007 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00004 0.00003 0.00003 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00726 0.00719 0.00720 0.00725 0.00719 0.00719 -0.00004 0.00000 0.00000 0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00000 0.00000 -0.00000 0.00001 -0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00000 -0.00000 -0.00000 0.00001 -0.00001 0.00001 0.00001 -0.00000 -0.00001 0.00000 0.00001 -0.00000 -0.00000 -0.00000 -0.00000 0.00001 0.00000 -0.00001 -0.00000 -0.00000 0.00002 -0.00001 -0.00001 -0.00001 0.00000 -0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 0.00001 -0.00001 -0.00001 -0.00002 0.00002 -0.00000 0.00000 0.00000 -0.00000 -0.00000 -0.00001 -0.00001 0.00002 -0.00000 0.00000 -0.00000 -0.00001 0.00001 0.00001 -0.00002 0.00002 0.00001 0.00001 -0.00001 -0.00006 -0.00001 0.00001 0.00003 0.00006 0.00001 0.00001 0.00001 0.00002 0.00001 0.00001 0.00001 0.00000 0.00000 -0.00000 0.00000 0.00000 0.00001 -0.00000 -0.00000 -0.00002 -0.00003 -0.00002 -0.00000 -0.00001 -0.00001 -0.00001 -0.00003 -0.00002 0.00007 0.00007 0.00006 0.00000 0.00000 0.00000 0.00000 -0.00007 -0.00008 -0.00007 -0.00007 -0.00008 -0.00007 0.00002 0.00002 -0.00003 -0.00002 -0.00002 -0.00001 -0.00001 -0.00001 -0.00000 0.00001 0.00001 -0.00002 -0.00001 -0.00002 -0.00002 -0.00001 -0.00000 0.00004 0.00003 0.00003 0.00005 0.00004 0.00004 0.00005 0.00004 0.00004 -0.00001 -0.00002 -0.00002 -0.00001 -0.00003 -0.00002 0.00726 0.00719 0.00720 0.00725 0.00719 0.00719 3.37629 2.07177 2.65056 2.06634 2.77189 2.07469 3.39344 2.53548 2.87197 3.33018 2.81262 2.07486 3.91980 2.06493 2.06435 2.08091 2.07947 3.11610 2.74288 2.07265 2.07441 4.36537 4.43540 3.88334 2.17879 2.74819 2.55163 2.53459 2.07485 2.07498 2.07509 1.77695 1.67229 1.81403 2.06222 2.00716 2.04406 1.85624 1.85058 1.78820 1.96861 2.07262 1.90487 2.07381 2.15294 2.05634 1.96347 1.97768 1.93582 2.00799 1.79714 1.76065 2.10089 2.13083 2.05145 1.95084 1.94068 1.96439 1.91531 1.85107 1.83607 2.14673 2.04992 2.04508 1.97700 2.05308 1.86477 1.79905 1.83429 1.92456 1.48788 1.65040 1.58265 1.56206 1.59822 1.66356 1.91946 1.91728 1.91667 1.90547 1.90345 1.90130 3.21247 3.14472 3.13872 3.11817 3.13536 3.17967 3.13964 3.13063 -0.98938 -3.08885 1.19795 1.11182 -0.98766 -2.98403 -3.08006 1.10365 -0.89273 -1.27168 1.55549 0.59113 -2.86488 3.11061 -0.34540 -1.10003 1.21513 -3.10242 0.92135 -3.04667 -1.08104 -3.10142 -0.78626 1.17938 2.60308 -1.64241 0.64678 0.00768 -3.12746 3.13438 -0.00076 2.37097 -1.81410 0.35961 -0.75656 1.34155 -2.76792 0.14634 -3.01000 3.04717 -1.08887 0.96610 0.74701 2.89415 -1.33406 -1.15097 0.99616 3.05114 -2.76258 0.41719 1.41651 -1.68690 -0.66258 2.51720 1.43797 -0.79934 -2.81578 -0.70032 -2.93763 1.32912 -2.72939 1.31649 -0.69995 -1.03312 1.15578 3.10647 2.42207 -1.67221 0.27849 -2.81656 -0.71470 1.36800 0.28697 2.38884 -1.81165 |Maximum Force|RMS Force|Maximum Displacement|RMS Displacement| 0.000002 0.000000 0.012772 0.001875 0.000450 0.000300 0.001800 0.001200 YES YES NO NO -5.102883e-09 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 1 1 1 1 2 2 2 3 3 3 4 4 4 5 5 6 6 6 14 14 15 17 17 17 20 20 24 25 26 26 26 2 7 14 23 4 8 24 5 15 25 6 9 17 10 11 12 13 15 15 22 16 18 19 21 21 26 31 30 27 28 29 1.7867 1.0963 1.4026 1.0935 1.4668 1.0979 1.7957 1.3417 1.5198 1.7623 1.4884 1.098 2.0743 1.0927 1.0924 1.1012 1.1004 1.649 1.4515 1.0968 1.0977 2.31 2.3471 2.055 1.153 1.4543 1.3503 1.3412 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 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 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 4 12 12 13 1 1 15 3 3 3 6 6 14 4 4 18 19 2 3 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 6 6 6 14 14 14 15 15 15 15 15 15 17 17 17 17 24 25 26 26 26 26 26 26 7 14 23 14 23 23 4 8 24 8 24 24 15 25 25 6 9 17 9 17 17 10 11 11 12 13 15 13 15 15 15 22 22 6 14 16 14 16 16 18 19 21 21 31 30 27 28 29 28 29 29 101.8116 95.8157 103.9359 118.156 115.002 117.1165 106.3544 106.0298 102.4566 112.7933 118.7523 109.1411 118.8205 123.3542 117.82 112.4987 113.3129 110.9129 115.05 102.9687 100.8779 120.3724 122.0874 117.5393 111.775 111.1929 112.5512 109.7391 106.0589 105.1991 122.9975 117.4521 117.1745 113.2752 117.6316 106.8434 103.078 105.0967 110.2692 85.2491 94.5616 90.6802 89.4985 91.5717 95.3147 109.977 109.8527 109.8167 109.175 109.0607 108.9353 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 A52 A53 A54 A55 A56 A57 A58 4 18 21 17 4 18 21 17 17 20 21 17 17 20 21 19 26 20 21 19 26 19 21 18 18 19 21 18 -1 -1 -1 -1 -2 -2 -2 184.0601 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0 180.1786 179.8357 178.6616 179.6435 182.1811 179.8862 D1 D2 D3 D4 D5 D6 D7 D8 D9 D10 D11 D12 D13 D14 D15 D16 D17 D18 D19 D20 D21 D22 D23 D24 D25 D26 D27 D28 D29 D30 D31 D32 D33 D34 D35 D36 D37 D38 D39 D40 D41 D42 D43 D44 D45 D46 D47 D48 D49 D50 D51 D52 D53 D54 D55 D56 D57 D58 D59 D60 D61 D62 D63 D64 D65 D66 D67 D68 D69 D70 D71 D72 D73 D74 7 7 7 14 14 14 23 23 23 2 2 7 7 23 23 1 1 1 8 8 8 24 24 24 1 4 8 15 15 25 25 5 5 5 25 25 25 5 15 2 2 2 9 9 9 17 17 17 2 2 6 6 9 9 4 4 4 12 12 12 13 13 13 1 1 1 22 22 22 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 3 3 3 3 3 3 3 3 3 3 3 3 4 4 4 4 4 4 4 4 4 4 4 4 4 4 4 6 6 6 6 6 6 6 6 6 14 14 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 5 5 5 5 15 15 15 15 15 15 25 25 6 6 6 6 6 6 6 6 6 17 17 17 17 17 17 15 15 15 15 15 15 15 15 15 15 15 15 15 15 15 26 26 26 26 26 4 8 24 4 8 24 4 8 24 15 22 15 22 15 22 6 9 17 6 9 17 6 9 17 31 31 31 10 11 10 11 6 14 16 6 14 16 30 30 12 13 15 12 13 15 12 13 15 18 19 18 19 18 19 3 14 16 3 14 16 3 14 16 3 6 16 3 6 16 27 28 29 27 28 -56.6879 -176.9787 68.6372 63.7015 -56.5892 -170.9733 -176.4751 63.2342 -51.1499 -72.8619 89.1231 33.8693 -164.1458 178.2249 -19.7902 -63.0262 69.6238 -177.754 52.7892 -174.5607 -61.9385 -177.6978 -45.0477 67.5745 149.1414 -94.1072 37.0544 0.4398 -179.1904 179.5867 -0.0434 135.851 -103.936 20.608 -43.3434 76.8696 -158.5863 8.3839 -172.4612 174.5917 -62.3867 55.3547 42.8014 165.8229 -76.4357 -65.9459 57.0756 174.817 -158.2833 23.904 81.1614 -96.6514 -37.9623 144.2249 82.3871 -45.8008 -161.3341 -40.128 -168.316 76.1508 -156.3849 75.4272 -40.1061 -59.1932 66.2224 177.9888 138.7753 -95.8091 15.9573 -161.7934 -41.3614 77.9679 16.0266 136.4586 -DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-DE/DX = 0.0|-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) 352 A 332 A 332 593 352 83 83 1841.4012263339 31 31 31 1.00e+00 60 F 0.000000 1.786677 0.000000 3.178349 3.957081 0.000000 2.611444 1.466816 3.359196 0.000000 4.252270 5.214961 1.341720 4.664876 0.000000 3.023278 2.457161 2.647519 1.488374 3.764809 0.000000 1.096336 2.279490 2.935994 2.711065 4.055053 3.289481 0.000000 2.341123 1.097875 4.513213 2.145840 5.667985 2.700340 3.143617 0.000000 2.921188 2.152167 3.292167 1.097971 4.618991 2.191953 2.581460 3.080014 0.000000 4.618570 5.593513 2.115853 5.154987 1.092716 4.059011 4.657433 5.852108 5.312781 0.000000 5.046183 6.059221 2.133254 5.446906 1.092409 4.665636 4.661757 6.615274 5.217276 1.868478 0.000000 3.951537 3.418190 2.707987 2.154950 3.685975 1.101169 4.004248 3.747207 2.473942 4.063777 4.448919 0.000000 3.511057 2.755065 3.497854 2.147166 4.450278 1.100407 4.042551 2.542045 3.090067 4.501663 5.435446 1.800546 0.000000 1.402615 2.380632 2.542177 2.769832 3.439158 2.430844 2.149539 2.533911 3.324433 3.551519 4.408250 3.355067 2.739587 0.000000 2.508300 3.000437 1.519784 2.610901 2.464943 1.648963 2.794389 3.268225 3.046906 2.655484 3.484439 2.221764 2.209394 1.451473 0.000000 3.406285 3.851178 2.116972 3.471528 2.519362 2.206124 3.828021 3.865206 4.024296 2.264132 3.601959 2.592567 2.339370 2.101369 1.097733 0.000000 4.547296 2.937047 5.174172 2.074274 6.407077 2.811328 4.698609 3.140705 2.523440 6.836647 7.159725 3.004560 2.900784 4.660818 4.384666 4.981388 0.000000 5.450606 4.339286 4.873655 2.974091 5.968879 3.360397 5.185010 4.911957 2.630020 6.619380 6.431241 2.817850 3.941106 5.502524 4.735488 5.359980 2.310049 0.000000 4.736833 3.040297 6.359356 3.253607 7.549248 3.885581 5.313039 2.500314 4.101457 7.744371 8.471743 4.550907 3.422626 4.869966 5.151150 5.585870 2.347115 4.656315 0.000000 7.717396 6.014903 8.175746 5.278012 9.314081 5.785875 7.863861 5.998156 5.551314 9.699192 10.002137 5.663883 5.610160 7.800368 7.429955 7.836990 3.207711 3.959471 3.974222 0.000000 6.572148 4.886500 7.079367 4.126634 8.246826 4.681204 6.722844 4.914869 4.439060 8.643811 8.957085 4.631628 4.558385 6.661824 6.316586 6.772741 2.054972 3.109975 3.106030 1.152966 0.000000 2.142129 2.901538 3.435427 3.504317 4.110981 3.042556 3.094361 2.625569 4.240769 3.945827 5.134381 4.014130 2.954701 1.096801 2.182627 2.349833 5.153863 6.276698 4.909775 8.155631 7.050629 0.000000 1.093461 2.308441 4.179634 3.486492 5.140078 3.991895 1.846877 2.601650 3.837411 5.411695 5.916318 4.980189 4.308465 2.135677 3.470126 4.236988 5.240442 6.377214 5.005553 8.309819 7.189448 2.429785 0.000000 2.793017 1.795727 5.370306 2.812511 6.650253 4.135992 2.933900 2.392248 2.982960 7.150268 7.363229 4.959564 4.472911 3.901175 4.672218 5.595779 3.651934 5.052285 3.499977 6.283946 5.262798 4.383023 2.794102 0.000000 3.444496 3.974920 1.762257 3.218159 2.739668 3.201975 2.696950 4.854730 2.581790 3.745451 2.942127 3.106756 4.279826 3.502110 2.813387 3.695821 4.913644 4.170094 6.471371 7.820989 6.751578 4.575436 4.446758 4.930472 0.000000 9.164929 7.449348 9.577038 6.730899 10.685091 7.200913 9.306973 7.395717 6.972286 11.057991 11.349209 7.019268 6.983217 9.242003 8.848831 9.210218 4.661810 5.198489 5.230570 1.454278 2.607241 9.566510 9.734365 7.625983 9.197458 0.000000 9.539592 7.790983 10.138700 7.216977 11.242122 7.645111 9.792481 7.590805 7.590042 11.534910 11.974382 7.564666 7.285135 9.579030 9.276673 9.574178 5.153698 6.029563 5.250108 2.100351 3.156991 9.787386 10.031034 7.966303 9.890570 1.097961 0.000000 9.677925 8.026133 9.746211 7.153566 10.774023 7.456838 9.786157 7.998779 7.358205 11.134083 11.392048 7.124392 7.253551 9.645575 9.098081 9.388031 5.133736 5.296636 5.959266 2.098853 3.153515 9.994844 10.331947 8.363917 9.396423 1.098031 1.789736 0.000000 9.560084 7.841414 10.088666 7.165284 11.243331 7.804769 9.618961 7.884691 7.282102 11.695893 11.859146 7.636609 7.693462 9.779112 9.440266 9.898344 5.132459 5.534714 5.759450 2.098450 3.152853 10.168166 10.097326 7.789251 9.535981 1.098092 1.788517 1.787178 0.000000 4.458980 5.248500 2.311354 4.554539 2.639028 4.394290 3.655564 6.109513 3.902908 3.729751 2.318673 4.178941 5.435603 4.444023 3.726561 4.421947 6.215104 5.228613 7.806155 9.028084 7.990659 5.467113 5.373579 6.133499 1.341246 10.369991 11.105474 10.499872 10.691255 0.000000 3.718683 2.276148 6.187993 3.188625 7.472920 4.426121 4.086285 2.339071 3.631211 7.868262 8.274230 5.250223 4.475404 4.547348 5.257827 6.038673 3.308126 5.173044 2.477499 5.502682 4.572473 4.812994 3.684423 1.350262 5.906027 6.775230 6.976030 7.599507 6.969889 7.183682 0.000000 C10H15Cl2NPdS2 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 0 375.5697 AuxInfo=1/1/N:5,14,6,1,4,3,15,2,25,24;26,20,21;18;19;17/CRV:1.3,2.3,5.3,6.3;2.2,3.1;;;/rA:31CCC3CC3CHHHHHHHC3CHPdClClC2N2HHSSCHHHHH/rB:s1;;s2;s3;s4;s1;s2;s4;s5;s5;s6;s6;s1;s3s6s14;s15;s4;s17;s17;;s17s20;s14;s1;s2;s3;s20;s26;s26;s26;s25;s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;; 0.4607778 0.1834035 0.1531419 1 -2287.21850340 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 IDoAtm=1111111111111111111111111111111 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=1549865791. 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 96 degrees of freedom in the 1st order CPHF. IDoFFX=6 NUNeed= 3. 93 vectors produced by pass 0 Test12= 2.15D-14 1.04D-09 XBig12= 2.88D+02 7.60D+00. AX will form 93 AO Fock derivatives at one time. 93 vectors produced by pass 1 Test12= 2.15D-14 1.04D-09 XBig12= 6.10D+01 1.72D+00. 93 vectors produced by pass 2 Test12= 2.15D-14 1.04D-09 XBig12= 3.35D+00 2.99D-01. 93 vectors produced by pass 3 Test12= 2.15D-14 1.04D-09 XBig12= 5.16D-02 3.43D-02. 93 vectors produced by pass 4 Test12= 2.15D-14 1.04D-09 XBig12= 2.63D-04 1.55D-03. 93 vectors produced by pass 5 Test12= 2.15D-14 1.04D-09 XBig12= 1.15D-06 8.08D-05. 74 vectors produced by pass 6 Test12= 2.15D-14 1.04D-09 XBig12= 4.14D-09 5.24D-06. 14 vectors produced by pass 7 Test12= 2.15D-14 1.04D-09 XBig12= 1.19D-11 3.07D-07. 3 vectors produced by pass 8 Test12= 2.15D-14 1.04D-09 XBig12= 3.08D-14 1.66D-08. InvSVY: IOpt=1 It= 1 EMax= 1.07D-14 Solved reduced A of dimension 649 with 96 vectors. Isotropic polarizability for W= 0.000000 223.01 Bohr**3. End of Minotr F.D. properties file 721 does not exist. PT3973.700S 2022-05-11T12:11:44.000 -100.23621 -100.22442 -87.79431 -87.76727 -14.14376 -10.14181 -10.12703 -10.12419 -10.11589 -10.11346 -10.10971 -10.10324 -10.08263 -10.06758 -10.05085 -9.08032 -9.06899 -7.73171 -7.70543 -7.10390 -7.09688 -7.09625 -7.09371 -7.08483 -7.08444 -5.92876 -5.92232 -5.91352 -5.90267 -5.89632 -5.88687 -3.39304 -2.12944 -2.12350 -2.08968 -0.97120 -0.93520 -0.87454 -0.82962 -0.82602 -0.80973 -0.76793 -0.74356 -0.73873 -0.72852 -0.67016 -0.65787 -0.61443 -0.58628 -0.57365 -0.56833 -0.52434 -0.52074 -0.51773 -0.51766 -0.51077 -0.49528 -0.48608 -0.47917 -0.47122 -0.45342 -0.43460 -0.42308 -0.41385 -0.41051 -0.39470 -0.39000 -0.38405 -0.37282 -0.36987 -0.36876 -0.33206 -0.32547 -0.31094 -0.29054 -0.29004 -0.28460 -0.28096 -0.27513 -0.26718 -0.25209 -0.24609 -0.23700 -0.10289 -0.00481 0.01452 0.03553 0.04344 0.04776 0.06304 0.06836 0.07818 0.09618 0.09862 0.10671 0.12084 0.12528 0.13084 0.13543 0.15410 0.15564 0.15898 0.16360 0.16668 0.16687 0.17769 0.19117 0.19588 0.20775 0.21288 0.21338 0.22673 0.25838 0.26091 0.26886 0.27995 0.30446 0.31543 0.33612 0.35351 0.37302 0.38680 0.39040 0.41402 0.42424 0.42925 0.44340 0.44585 0.45056 0.46376 0.47084 0.47712 0.48443 0.49147 0.49736 0.49996 0.51469 0.52112 0.53152 0.54172 0.54692 0.56322 0.57242 0.58200 0.58850 0.60115 0.60486 0.61070 0.61456 0.62171 0.63680 0.63902 0.64086 0.65670 0.65912 0.65976 0.66347 0.66377 0.66935 0.67437 0.67967 0.68682 0.68955 0.69063 0.70664 0.70833 0.71490 0.71682 0.72491 0.72672 0.73511 0.75017 0.76324 0.76979 0.77807 0.79048 0.79739 0.80171 0.81959 0.82577 0.84025 0.85642 0.86168 0.87288 0.88204 0.89564 0.89920 0.90657 0.91303 0.91592 0.91969 0.92727 0.93801 0.94938 0.95290 0.96799 0.97153 0.98252 0.99977 1.00680 1.02350 1.03909 1.04162 1.04813 1.05949 1.09565 1.10173 1.11445 1.12737 1.13269 1.14826 1.16209 1.16309 1.17802 1.19672 1.21013 1.21639 1.23144 1.24194 1.26313 1.27740 1.30443 1.32479 1.34802 1.35314 1.37809 1.40197 1.43121 1.44277 1.46095 1.49305 1.49944 1.52570 1.54235 1.54721 1.55143 1.56359 1.58436 1.58561 1.58737 1.59524 1.60432 1.61157 1.61879 1.64941 1.66764 1.67403 1.68130 1.70795 1.72945 1.73457 1.75629 1.75639 1.77214 1.79122 1.81148 1.81568 1.83478 1.83627 1.85684 1.86987 1.87156 1.88123 1.89656 1.90831 1.91782 1.92430 1.93579 1.98261 1.98653 2.01269 2.01821 2.02325 2.04852 2.05798 2.10251 2.12294 2.13481 2.15610 2.16304 2.18167 2.18187 2.19169 2.21076 2.21664 2.22251 2.22758 2.23784 2.25061 2.27620 2.30851 2.33653 2.34795 2.34952 2.35669 2.37327 2.37765 2.38736 2.39094 2.40574 2.41029 2.41932 2.42816 2.44514 2.46596 2.47842 2.51231 2.55628 2.57323 2.58317 2.63744 2.66913 2.68839 2.71106 2.73743 2.75074 2.75447 2.75569 2.82130 2.82798 2.87378 2.89124 2.91240 2.93950 2.96296 2.98218 2.98994 2.99778 3.04432 3.09871 3.40715 51.41168 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 C C C C C C H H H H H H H C C H Pd Cl Cl C N H H S S C H H H H H 0.126513 -0.245825 -0.119713 -0.066277 -0.015111 0.084586 0.060611 0.066191 0.060177 0.020797 0.017811 0.073136 0.049307 0.012986 -0.050638 0.021392 -0.085831 -0.312306 -0.338003 -0.275898 0.204104 0.062146 0.054919 0.035512 0.069801 0.085680 0.080856 0.081575 0.081058 0.064235 0.096211 -0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 2 3 4 5 6 14 15 17 18 19 20 21 24 25 26 C C C C C C C C Pd Cl Cl C N S S C 0.242043 -0.179634 -0.119713 -0.006100 0.023496 0.207029 0.075132 -0.029246 -0.085831 -0.312306 -0.338003 -0.275898 0.204104 0.131723 0.134036 0.329169 0.00000 307.716 2.741 198.254 -20.781 -0.434 163.075 370.787 6.087 277.907 -36.214 -8.429 248.557 -218.3223 -0.0027 -0.0023 -0.0019 1.1814 5.6764 7.5251 21.3458 22.3796 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 A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A|A -218.3216 21.3151 22.3007 30.1431 31.3073 37.4536 63.4556 79.8748 101.0692 107.8363 138.9621 151.2644 160.2612 194.8072 201.5848 214.2807 219.9206 245.7168 268.6730 275.0136 293.7307 302.7452 319.2559 357.3901 371.0038 375.1198 384.1048 408.0421 431.6255 446.5896 448.3122 560.5307 598.9419 657.8899 669.7039 698.6020 716.5029 774.4774 848.4782 890.6497 899.0761 902.5534 918.5161 945.8348 981.4403 988.5780 993.5460 1022.5832 1024.3070 1025.5653 1051.8439 1087.9263 1102.7068 1110.2378 1146.7958 1181.0842 1201.9587 1235.0057 1255.9930 1268.1963 1279.2597 1356.1531 1370.5336 1375.4576 1404.7127 1418.2624 1419.4590 1419.5980 1434.5067 1563.2171 1695.3069 2468.0281 2658.3301 2754.6143 3097.9303 3099.9236 3150.3918 3151.6073 3161.8710 3172.1202 3178.0504 3184.5662 3202.6622 3209.1347 3210.4831 3259.9613 3289.0768 6.1874 1.0231 6.3682 5.3401 4.7835 6.1664 6.8223 9.5169 13.1509 8.8320 10.1343 7.1620 11.1387 5.6368 6.8025 5.6153 4.7616 3.2837 5.5201 1.3249 3.7353 6.9184 4.9472 3.3121 2.8450 2.1652 1.9403 3.0502 4.0749 3.1315 4.8686 4.5096 5.0563 2.2614 3.2130 1.5973 2.3100 2.7290 1.8174 1.3822 1.4965 1.4284 1.4563 1.1487 3.3218 1.4855 1.4706 1.3711 1.4764 1.4751 1.3923 1.4314 1.3068 1.2632 1.2569 1.3318 1.5497 1.7647 1.3408 1.3272 1.3773 1.4300 1.3145 1.6884 1.2125 1.3570 1.0363 1.0369 1.4651 3.0260 6.1305 12.6237 1.0375 1.0381 1.0601 1.0355 1.0605 1.0861 1.0884 1.0873 1.1070 1.0621 1.0922 1.1051 1.1054 1.1154 1.1181 0.1738 0.0003 0.0019 0.0029 0.0028 0.0051 0.0162 0.0358 0.0791 0.0605 0.1153 0.0966 0.1686 0.1260 0.1629 0.1519 0.1357 0.1168 0.2348 0.0590 0.1899 0.3736 0.2971 0.2493 0.2307 0.1795 0.1687 0.2992 0.4473 0.3680 0.5765 0.8348 1.0687 0.5767 0.8490 0.4593 0.6987 0.9644 0.7709 0.6460 0.7127 0.6855 0.7239 0.6055 1.8852 0.8553 0.8553 0.8447 0.9127 0.9141 0.9076 0.9982 0.9362 0.9174 0.9739 1.0946 1.3191 1.5858 1.2462 1.2577 1.3280 1.5495 1.4548 1.8820 1.4096 1.6082 1.2303 1.2312 1.7764 4.3567 10.3811 45.3040 4.3196 4.6408 5.9945 5.8626 6.2015 6.3557 6.4110 6.4464 6.5872 6.3460 6.6007 6.7052 6.7128 6.9842 7.1267 181.9197 0.0693 1.6027 6.0707 6.4512 3.0300 4.0037 2.5312 1.0319 13.2470 4.3600 1.9672 0.9401 14.8145 0.0745 1.8112 7.3581 2.2505 12.9848 13.1824 3.4714 9.4327 15.7568 58.3706 4.5438 7.5494 35.7418 9.4909 0.4141 16.8036 3.0228 4.3306 34.7758 2.5900 154.1318 0.8146 48.0760 43.5260 88.3058 26.8797 106.7563 11.1509 22.7167 15.8250 11.6698 2.9214 91.4695 39.5385 5.9804 5.1182 0.9128 5.7896 15.8666 14.7464 1.8031 3.2622 14.6334 13.5142 3.3579 1.8121 19.4609 4.7113 0.2450 13.4414 9.4028 3.5724 12.6168 13.2663 11.1794 57.6219 43.1992 10.0383 57.6083 6.9039 3.2124 0.2513 5.8798 4.9458 5.3662 0.6236 11.0871 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